Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_n-hexane.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-71054.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= 71056. 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=n-hexane) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=142,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=142,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.73544 -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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00493 SCF Done: E(RM06L) = -1795.27986317 A.U. after 15 cycles NFock= 15 Conv=0.96D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58874 -24.55178 -24.54054 -18.99515 -14.29403 Alpha occ. eigenvalues -- -14.23158 -14.20344 -14.19518 -14.19022 -10.16879 Alpha occ. eigenvalues -- -10.16520 -10.15593 -10.14153 -10.14052 -10.12766 Alpha occ. eigenvalues -- -10.12160 -10.11832 -10.11278 -10.10850 -10.10467 Alpha occ. eigenvalues -- -10.10116 -10.10035 -10.09357 -10.09178 -10.08966 Alpha occ. eigenvalues -- -10.08803 -10.08785 -10.08719 -10.08172 -10.08145 Alpha occ. eigenvalues -- -10.06212 -7.94280 -5.85416 -5.85017 -5.84622 Alpha occ. eigenvalues -- -1.22216 -1.21572 -1.05922 -1.01626 -0.94572 Alpha occ. eigenvalues -- -0.88763 -0.86700 -0.84937 -0.84281 -0.82382 Alpha occ. eigenvalues -- -0.79766 -0.78057 -0.76887 -0.74421 -0.73682 Alpha occ. eigenvalues -- -0.73499 -0.71544 -0.69940 -0.64451 -0.62913 Alpha occ. eigenvalues -- -0.60992 -0.60768 -0.60273 -0.59586 -0.57892 Alpha occ. eigenvalues -- -0.56950 -0.55873 -0.53440 -0.52696 -0.51514 Alpha occ. eigenvalues -- -0.51342 -0.50798 -0.48859 -0.48646 -0.46940 Alpha occ. eigenvalues -- -0.46652 -0.45189 -0.44559 -0.44255 -0.43494 Alpha occ. eigenvalues -- -0.42957 -0.42622 -0.42208 -0.41503 -0.41272 Alpha occ. eigenvalues -- -0.40721 -0.40501 -0.40169 -0.39925 -0.39332 Alpha occ. eigenvalues -- -0.38399 -0.37772 -0.37278 -0.36448 -0.35953 Alpha occ. eigenvalues -- -0.34859 -0.34608 -0.34113 -0.33726 -0.33353 Alpha occ. eigenvalues -- -0.33162 -0.33044 -0.32510 -0.32273 -0.32044 Alpha occ. eigenvalues -- -0.30216 -0.30089 -0.28319 -0.28156 -0.26491 Alpha occ. eigenvalues -- -0.26228 -0.26088 -0.25595 -0.25318 -0.24888 Alpha occ. eigenvalues -- -0.24608 -0.23250 -0.21448 Alpha virt. eigenvalues -- -0.08942 -0.06022 -0.04588 -0.04322 -0.03672 Alpha virt. eigenvalues -- -0.03412 -0.01741 0.00574 0.00814 0.01020 Alpha virt. eigenvalues -- 0.05364 0.06116 0.07467 0.07863 0.08667 Alpha virt. eigenvalues -- 0.09802 0.10322 0.10444 0.10887 0.11323 Alpha virt. eigenvalues -- 0.12145 0.12302 0.13039 0.13332 0.14264 Alpha virt. eigenvalues -- 0.14556 0.14936 0.15013 0.15202 0.16182 Alpha virt. eigenvalues -- 0.16625 0.16932 0.17711 0.18526 0.18954 Alpha virt. eigenvalues -- 0.19341 0.19579 0.19850 0.20806 0.21686 Alpha virt. eigenvalues -- 0.22468 0.22870 0.23518 0.24534 0.25170 Alpha virt. eigenvalues -- 0.27083 0.28214 0.28468 0.29170 0.30267 Alpha virt. eigenvalues -- 0.31376 0.31686 0.32046 0.33535 0.34509 Alpha virt. eigenvalues -- 0.35974 0.36636 0.37199 0.38011 0.39403 Alpha virt. eigenvalues -- 0.40366 0.41479 0.42569 0.43514 0.46310 Alpha virt. eigenvalues -- 0.47148 0.48291 0.49113 0.49511 0.49944 Alpha virt. eigenvalues -- 0.50306 0.50650 0.50905 0.51929 0.52335 Alpha virt. eigenvalues -- 0.52699 0.53239 0.54070 0.54207 0.54894 Alpha virt. eigenvalues -- 0.55138 0.55936 0.56266 0.56746 0.56959 Alpha virt. eigenvalues -- 0.56986 0.57509 0.57751 0.58235 0.59183 Alpha virt. eigenvalues -- 0.59309 0.59622 0.60360 0.60559 0.61450 Alpha virt. eigenvalues -- 0.62167 0.62628 0.63256 0.63745 0.63976 Alpha virt. eigenvalues -- 0.64245 0.64549 0.65181 0.65531 0.66049 Alpha virt. eigenvalues -- 0.67075 0.68330 0.69794 0.70068 0.71250 Alpha virt. eigenvalues -- 0.71410 0.71853 0.72588 0.73012 0.73175 Alpha virt. eigenvalues -- 0.74741 0.75323 0.76135 0.76450 0.76672 Alpha virt. eigenvalues -- 0.76784 0.77171 0.78276 0.78825 0.79111 Alpha virt. eigenvalues -- 0.80055 0.80371 0.80422 0.80690 0.80841 Alpha virt. eigenvalues -- 0.81809 0.82159 0.83471 0.83647 0.84156 Alpha virt. eigenvalues -- 0.84634 0.85109 0.85631 0.85894 0.86313 Alpha virt. eigenvalues -- 0.86979 0.87414 0.87668 0.88086 0.88757 Alpha virt. eigenvalues -- 0.89944 0.91561 0.91939 0.92767 0.93187 Alpha virt. eigenvalues -- 0.93613 0.95207 0.95442 0.95554 0.97223 Alpha virt. eigenvalues -- 0.97788 0.99017 0.99645 1.00427 1.01168 Alpha virt. eigenvalues -- 1.02326 1.02832 1.04558 1.05915 1.08166 Alpha virt. eigenvalues -- 1.08504 1.10343 1.10820 1.11760 1.12590 Alpha virt. eigenvalues -- 1.13893 1.14455 1.15438 1.16030 1.16825 Alpha virt. eigenvalues -- 1.17287 1.18141 1.19110 1.19853 1.20413 Alpha virt. eigenvalues -- 1.21092 1.21969 1.22774 1.23396 1.24909 Alpha virt. eigenvalues -- 1.26065 1.26726 1.28263 1.28697 1.30074 Alpha virt. eigenvalues -- 1.30421 1.30627 1.31252 1.32377 1.32952 Alpha virt. eigenvalues -- 1.33323 1.33859 1.34312 1.35244 1.35833 Alpha virt. eigenvalues -- 1.36067 1.36501 1.37125 1.38223 1.39545 Alpha virt. eigenvalues -- 1.40550 1.41054 1.41568 1.42643 1.44181 Alpha virt. eigenvalues -- 1.44570 1.45786 1.47288 1.47989 1.48309 Alpha virt. eigenvalues -- 1.49770 1.51013 1.52565 1.52764 1.54621 Alpha virt. eigenvalues -- 1.57119 1.57762 1.58930 1.60157 1.61465 Alpha virt. eigenvalues -- 1.62670 1.63657 1.64783 1.67458 1.69243 Alpha virt. eigenvalues -- 1.70461 1.71659 1.73027 1.73101 1.74011 Alpha virt. eigenvalues -- 1.74441 1.75038 1.75765 1.76877 1.77997 Alpha virt. eigenvalues -- 1.78335 1.78695 1.78859 1.79735 1.80622 Alpha virt. eigenvalues -- 1.80845 1.81111 1.82789 1.83762 1.84134 Alpha virt. eigenvalues -- 1.85265 1.85671 1.86274 1.87254 1.88348 Alpha virt. eigenvalues -- 1.89356 1.89976 1.90443 1.91054 1.91792 Alpha virt. eigenvalues -- 1.91894 1.92167 1.92518 1.92981 1.94620 Alpha virt. eigenvalues -- 1.94900 1.96649 1.96907 1.96986 1.97829 Alpha virt. eigenvalues -- 1.98643 1.99628 2.01431 2.02205 2.03270 Alpha virt. eigenvalues -- 2.03917 2.04114 2.04800 2.05297 2.06329 Alpha virt. eigenvalues -- 2.07810 2.07830 2.08828 2.09179 2.10130 Alpha virt. eigenvalues -- 2.10829 2.11294 2.13128 2.13673 2.14379 Alpha virt. eigenvalues -- 2.17584 2.18511 2.20267 2.21073 2.22230 Alpha virt. eigenvalues -- 2.23483 2.23867 2.24446 2.25485 2.26021 Alpha virt. eigenvalues -- 2.26668 2.26994 2.27663 2.28777 2.30128 Alpha virt. eigenvalues -- 2.30229 2.30790 2.31564 2.32557 2.32793 Alpha virt. eigenvalues -- 2.34951 2.35508 2.36265 2.37557 2.38109 Alpha virt. eigenvalues -- 2.39447 2.40159 2.41102 2.41487 2.42134 Alpha virt. eigenvalues -- 2.42893 2.45203 2.46426 2.46984 2.48010 Alpha virt. eigenvalues -- 2.48683 2.49047 2.49292 2.50291 2.51088 Alpha virt. eigenvalues -- 2.52180 2.53570 2.54919 2.55742 2.57011 Alpha virt. eigenvalues -- 2.57814 2.58040 2.59258 2.59803 2.59993 Alpha virt. eigenvalues -- 2.60729 2.61518 2.61941 2.62374 2.62962 Alpha virt. eigenvalues -- 2.63596 2.65789 2.66384 2.67295 2.67895 Alpha virt. eigenvalues -- 2.69730 2.70861 2.70951 2.71766 2.72489 Alpha virt. eigenvalues -- 2.74358 2.75684 2.77782 2.78343 2.78673 Alpha virt. eigenvalues -- 2.80661 2.81768 2.81973 2.82974 2.85464 Alpha virt. eigenvalues -- 2.85647 2.86612 2.87256 2.89679 2.92669 Alpha virt. eigenvalues -- 2.92953 2.95134 2.95836 2.96984 2.98064 Alpha virt. eigenvalues -- 3.00631 3.01763 3.05396 3.08439 3.09386 Alpha virt. eigenvalues -- 3.10581 3.11395 3.12968 3.14881 3.16814 Alpha virt. eigenvalues -- 3.17333 3.22768 3.23254 3.24952 3.25126 Alpha virt. eigenvalues -- 3.30985 3.31126 3.32144 3.35381 3.36584 Alpha virt. eigenvalues -- 3.40870 3.41872 3.43911 3.46657 3.47478 Alpha virt. eigenvalues -- 3.50406 3.50811 3.51453 3.52582 3.54836 Alpha virt. eigenvalues -- 3.57460 3.58780 3.62455 3.80394 3.86330 Alpha virt. eigenvalues -- 3.89668 4.03051 4.11452 4.14595 4.16026 Alpha virt. eigenvalues -- 4.16834 4.17453 4.21834 4.22791 4.23097 Alpha virt. eigenvalues -- 4.24882 4.27379 4.31024 4.36409 4.40960 Alpha virt. eigenvalues -- 4.43663 4.44807 4.49524 4.51190 4.52090 Alpha virt. eigenvalues -- 4.52573 4.56849 4.60499 4.68468 4.72552 Alpha virt. eigenvalues -- 4.73008 4.84779 4.95291 5.00403 5.35878 Alpha virt. eigenvalues -- 5.74134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.417226 -0.000060 -0.000000 0.000060 0.000091 -0.079463 2 F -0.000060 9.166025 -0.000001 0.000015 -0.001309 -0.000000 3 F -0.000000 -0.000001 9.129396 0.000000 -0.000000 -0.000000 4 O 0.000060 0.000015 0.000000 8.263784 -0.003660 0.002365 5 N 0.000091 -0.001309 -0.000000 -0.003660 6.778463 0.000005 6 N -0.079463 -0.000000 -0.000000 0.002365 0.000005 6.913185 7 N -0.000003 -0.000005 0.000000 -0.011934 0.253289 0.000002 8 N 0.000000 0.000018 -0.000000 -0.000011 -0.081610 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003073 -0.000589 0.000000 0.212342 -0.041170 -0.002747 11 C -0.065957 -0.004530 -0.000000 -0.066024 0.003497 -0.062893 12 C 0.002589 -0.000084 -0.000000 -0.044784 0.231403 -0.002122 13 C -0.000268 -0.052939 0.000067 -0.053054 -0.011610 -0.000007 14 C 0.004110 0.000081 -0.000000 -0.002296 -0.000082 -0.004739 15 C 0.265732 -0.000035 0.000000 -0.000605 0.000423 0.436421 16 C -0.000038 0.239594 0.002957 0.002611 0.000729 -0.000001 17 C 0.000003 0.003032 0.003017 -0.005934 0.000507 0.000002 18 C -0.090790 -0.000000 -0.000000 0.000239 -0.000004 0.421610 19 C -0.000001 -0.034801 -0.032438 -0.000064 -0.000005 0.000000 20 C -0.000000 -0.000026 -0.036883 0.000854 0.000004 0.000000 21 C 0.000000 0.000522 0.000000 -0.000173 0.366384 -0.000000 22 C 0.310811 0.000000 0.000000 -0.000010 -0.000002 -0.113969 23 C -0.000000 0.002379 0.259659 -0.000011 0.000022 0.000000 24 C 0.002385 0.000000 -0.000000 0.000009 -0.000000 -0.062927 25 C 0.000000 -0.000001 0.000000 0.000224 -0.114433 -0.000000 26 C 0.000250 0.000000 0.000000 0.000000 0.000000 0.004451 27 C 0.000116 -0.000000 0.000000 -0.000031 0.000000 -0.007934 28 C 0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000118 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000678 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000005 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.003702 0.010190 0.000000 0.003173 -0.000030 0.003383 33 H -0.003681 0.000192 0.000000 -0.000511 -0.035822 0.000935 34 H 0.000083 0.008197 0.000000 0.003616 -0.033206 0.000137 35 H 0.000167 -0.000002 -0.000000 0.005920 -0.000002 0.005622 36 H -0.000149 0.000008 0.000000 -0.000328 -0.000001 0.000235 37 H 0.000509 0.000000 0.000000 0.000176 0.000001 0.000039 38 H 0.000008 0.000002 0.000000 0.284195 -0.006444 -0.000029 39 H 0.000000 -0.000022 -0.000023 0.018132 0.000034 -0.000000 40 H 0.000000 -0.000686 -0.001447 0.000000 -0.000000 0.000000 41 H 0.000000 0.000001 -0.000851 0.000005 -0.000001 0.000000 42 H 0.000000 0.001664 -0.000000 0.000001 -0.044667 0.000000 43 H -0.031193 0.000000 -0.000000 -0.000000 0.000000 0.003745 44 H -0.000000 -0.000000 0.000000 0.000003 0.004705 0.000000 45 H -0.000033 0.000000 0.000000 0.000000 -0.000000 -0.000017 46 H 0.000085 -0.000000 -0.000000 0.000132 -0.000000 0.014154 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000003 0.000000 -0.000000 -0.003073 -0.065957 0.002589 2 F -0.000005 0.000018 0.000000 -0.000589 -0.004530 -0.000084 3 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.011934 -0.000011 -0.000000 0.212342 -0.066024 -0.044784 5 N 0.253289 -0.081610 0.000000 -0.041170 0.003497 0.231403 6 N 0.000002 0.000000 -0.000000 -0.002747 -0.062893 -0.002122 7 N 6.874505 -0.063241 -0.000000 -0.000503 0.000045 -0.054360 8 N -0.063241 6.753092 0.000000 -0.000120 0.000000 0.005379 9 N -0.000000 0.000000 6.722631 -0.000000 0.000000 0.000000 10 C -0.000503 -0.000120 -0.000000 4.895049 0.344701 0.327112 11 C 0.000045 0.000000 0.000000 0.344701 5.116211 -0.051605 12 C -0.054360 0.005379 0.000000 0.327112 -0.051605 5.042332 13 C -0.000718 -0.000603 0.000000 0.295734 -0.065760 -0.069580 14 C -0.000001 0.000000 -0.000000 -0.046966 0.345551 0.004999 15 C -0.000017 -0.000000 0.000000 -0.042696 0.333596 -0.005869 16 C 0.000032 -0.000210 0.000000 -0.048888 0.000379 -0.004105 17 C 0.000468 -0.000110 -0.000000 -0.042622 -0.003009 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-0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000157 0.000000 -0.000000 36 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000001 -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 -0.000098 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.479366 -0.000000 0.000525 -0.000006 0.000001 0.000000 44 H -0.000000 0.497777 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000525 -0.000000 0.558868 -0.000153 -0.004056 0.000018 46 H -0.000006 -0.000000 -0.000153 0.509064 0.000016 -0.003565 47 H 0.000001 -0.000000 -0.004056 0.000016 0.516022 -0.000148 48 H 0.000000 0.000000 0.000018 -0.003565 -0.000148 0.514529 Mulliken charges: 1 1 S 0.274166 2 F -0.336830 3 F -0.323453 4 O -0.608425 5 N -0.265498 6 N -0.469993 7 N -0.333639 8 N -0.495035 9 N -0.501657 10 C 0.295854 11 C -0.120445 12 C -0.104866 13 C -0.021254 14 C -0.377143 15 C 0.061258 16 C 0.380680 17 C -0.150420 18 C 0.294924 19 C -0.282187 20 C -0.214538 21 C 0.252482 22 C -0.406246 23 C 0.428528 24 C 0.065765 25 C 0.210884 26 C -0.157532 27 C -0.150800 28 C -0.136168 29 C -0.131378 30 C 0.065396 31 C 0.262253 32 H 0.132449 33 H 0.178638 34 H 0.156056 35 H 0.167029 36 H 0.129524 37 H 0.138383 38 H 0.358655 39 H 0.162361 40 H 0.187998 41 H 0.171376 42 H 0.189154 43 H 0.190356 44 H 0.173366 45 H 0.138396 46 H 0.174337 47 H 0.173115 48 H 0.174124 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.274166 2 F -0.336830 3 F -0.323453 4 O -0.249769 5 N -0.265498 6 N -0.469993 7 N -0.333639 8 N -0.495035 9 N -0.501657 10 C 0.295854 11 C 0.012004 12 C 0.229828 13 C -0.021254 14 C 0.057792 15 C 0.061258 16 C 0.380680 17 C 0.011941 18 C 0.294924 19 C -0.094189 20 C -0.043163 21 C 0.441636 22 C -0.215890 23 C 0.428528 24 C 0.065765 25 C 0.384250 26 C -0.019137 27 C 0.023537 28 C 0.036947 29 C 0.042746 30 C 0.065396 31 C 0.262253 Electronic spatial extent (au): = 17461.1568 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8047 Y= -2.5194 Z= 4.0630 Tot= 6.7779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.0711 YY= -188.1278 ZZ= -168.3658 XY= -1.1498 XZ= 24.7647 YZ= -4.3194 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2162 YY= 13.7271 ZZ= 33.4890 XY= -1.1498 XZ= 24.7647 YZ= -4.3194 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -595.7190 YYY= 26.5471 ZZZ= -45.5629 XYY= 8.2243 XXY= -104.7708 XXZ= 201.1942 XZZ= -26.6523 YZZ= 15.7434 YYZ= -38.7915 XYZ= 28.0149 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25819.0059 YYYY= -2582.7953 ZZZZ= -2013.9301 XXXY= -150.7872 XXXZ= 1702.7382 YYYX= 484.6483 YYYZ= -8.3966 ZZZX= 84.9938 ZZZY= 80.9025 XXYY= -3801.3581 XXZZ= -3480.0644 YYZZ= -789.4845 XXYZ= 32.2690 YYXZ= 65.5972 ZZXY= 46.0083 N-N= 3.104925864908D+03 E-N=-1.041223202385D+04 KE= 1.783702080319D+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 0.000482066 0.000160353 -0.000553548 2 9 -0.000099195 0.000008221 -0.000531525 3 9 -0.001031718 -0.000121745 -0.000281040 4 8 0.000525025 0.000583163 -0.000613253 5 7 -0.000856384 0.000264557 0.000361881 6 7 0.000261466 0.000162825 -0.000783523 7 7 -0.000497670 0.000553995 0.000235652 8 7 -0.000177724 0.000434433 -0.000387114 9 7 0.000385138 0.000100102 -0.000171371 10 6 -0.000552450 -0.000391014 0.000807340 11 6 -0.000227780 -0.000054069 0.000268496 12 6 0.000153433 -0.000508389 0.000396828 13 6 0.000107968 0.000057954 -0.000178467 14 6 -0.000087141 -0.000033735 0.000167670 15 6 -0.000751329 -0.000225878 0.000875100 16 6 0.000112330 -0.000131072 0.000618897 17 6 0.000254678 0.000001947 0.000077035 18 6 0.000110993 -0.000004209 0.000385808 19 6 -0.000354578 -0.000029608 0.000021769 20 6 -0.000433344 0.000045599 -0.000381530 21 6 0.000876682 -0.001822475 0.001128216 22 6 0.000079272 -0.000092563 0.000087120 23 6 0.001567090 0.000149331 0.000475296 24 6 -0.000202866 -0.000022214 0.000046947 25 6 0.000521499 0.000765116 -0.001334062 26 6 0.000168471 -0.000093665 0.000595281 27 6 0.000141061 0.000046012 -0.000033430 28 6 0.000569713 0.000036762 0.000391677 29 6 -0.000014822 0.000166409 -0.000993800 30 6 -0.000141349 -0.000039413 0.000090758 31 6 -0.000862984 -0.000211228 0.000335766 32 1 0.000178740 0.000006751 -0.000234583 33 1 -0.000167583 0.000143499 0.000150067 34 1 0.000099165 0.000143012 -0.000170027 35 1 -0.000027341 -0.000171393 -0.000167713 36 1 0.000060876 -0.000011041 -0.000014319 37 1 -0.000058438 0.000042414 0.000001667 38 1 -0.000237777 -0.000093125 -0.000253936 39 1 -0.000265530 0.000072999 -0.000145817 40 1 0.000051807 -0.000013758 0.000069152 41 1 0.000140358 0.000029720 -0.000068714 42 1 0.000138037 0.000054483 -0.000049254 43 1 -0.000055504 -0.000018456 0.000070648 44 1 0.000034198 0.000014082 -0.000079687 45 1 0.000127729 0.000074027 -0.000200062 46 1 0.000349737 0.000074838 -0.000226513 47 1 -0.000200373 -0.000064173 0.000152889 48 1 -0.000193653 -0.000039381 0.000041328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001822475 RMS 0.000413430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001494690 RMS 0.000260259 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=-1.03402011D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03357403 RMS(Int)= 0.00024812 Iteration 2 RMS(Cart)= 0.00047346 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32492 -0.00036 0.00000 -0.00118 -0.00118 3.32374 R2 3.23696 -0.00037 0.00000 -0.00124 -0.00124 3.23572 R3 2.56933 -0.00053 0.00000 -0.00100 -0.00100 2.56833 R4 2.53326 0.00108 0.00000 0.00188 0.00188 2.53515 R5 2.66157 0.00100 0.00000 0.00227 0.00227 2.66384 R6 1.84062 -0.00002 0.00000 -0.00004 -0.00004 1.84057 R7 2.57044 0.00073 0.00000 0.00123 0.00123 2.57167 R8 2.73482 0.00022 0.00000 0.00057 0.00057 2.73539 R9 2.54752 -0.00092 0.00000 -0.00172 -0.00172 2.54579 R10 2.45366 0.00096 0.00000 0.00151 0.00151 2.45517 R11 2.60112 0.00070 0.00000 0.00148 0.00148 2.60259 R12 2.51063 -0.00041 0.00000 -0.00069 -0.00069 2.50993 R13 2.49812 0.00149 0.00000 0.00252 0.00252 2.50064 R14 2.55908 0.00066 0.00000 0.00135 0.00135 2.56043 R15 2.20861 0.00043 0.00000 0.00035 0.00035 2.20897 R16 2.94636 0.00025 0.00000 0.00095 0.00095 2.94731 R17 2.92101 0.00022 0.00000 0.00077 0.00077 2.92179 R18 2.89062 0.00002 0.00000 0.00005 0.00005 2.89068 R19 2.88133 0.00010 0.00000 0.00032 0.00032 2.88165 R20 2.83537 0.00027 0.00000 0.00083 0.00083 2.83620 R21 2.07301 -0.00027 0.00000 -0.00079 -0.00079 2.07222 R22 2.06789 -0.00011 0.00000 -0.00032 -0.00032 2.06757 R23 2.06222 -0.00024 0.00000 -0.00068 -0.00068 2.06154 R24 2.63472 0.00012 0.00000 0.00026 0.00026 2.63498 R25 2.63883 0.00026 0.00000 0.00057 0.00057 2.63939 R26 2.06107 0.00002 0.00000 0.00007 0.00007 2.06114 R27 2.06581 -0.00005 0.00000 -0.00014 -0.00014 2.06567 R28 2.06417 -0.00006 0.00000 -0.00016 -0.00016 2.06400 R29 2.61679 0.00002 0.00000 0.00003 0.00003 2.61682 R30 2.62763 0.00007 0.00000 0.00016 0.00016 2.62780 R31 2.05035 -0.00006 0.00000 -0.00017 -0.00017 2.05018 R32 2.60143 -0.00009 0.00000 -0.00023 -0.00023 2.60119 R33 2.76647 0.00011 0.00000 0.00031 0.00031 2.76678 R34 2.62262 -0.00001 0.00000 -0.00002 -0.00002 2.62259 R35 2.04614 0.00002 0.00000 0.00006 0.00006 2.04620 R36 2.62102 0.00003 0.00000 0.00007 0.00007 2.62108 R37 2.04798 0.00002 0.00000 0.00006 0.00006 2.04804 R38 2.04432 -0.00012 0.00000 -0.00033 -0.00033 2.04399 R39 2.04242 0.00002 0.00000 0.00006 0.00006 2.04248 R40 2.65166 0.00044 0.00000 0.00097 0.00097 2.65263 R41 2.65154 0.00056 0.00000 0.00124 0.00124 2.65278 R42 2.04258 0.00006 0.00000 0.00018 0.00018 2.04275 R43 2.61468 -0.00015 0.00000 -0.00030 -0.00030 2.61438 R44 2.05293 -0.00022 0.00000 -0.00062 -0.00062 2.05231 R45 2.61685 -0.00020 0.00000 -0.00043 -0.00043 2.61642 R46 2.05003 -0.00016 0.00000 -0.00046 -0.00046 2.04957 R47 2.65306 0.00039 0.00000 0.00086 0.00086 2.65392 R48 2.05059 -0.00008 0.00000 -0.00023 -0.00023 2.05036 R49 2.65105 0.00026 0.00000 0.00057 0.00057 2.65162 R50 2.05085 -0.00006 0.00000 -0.00017 -0.00017 2.05068 R51 2.69286 -0.00051 0.00000 -0.00123 -0.00123 2.69163 A1 1.55446 0.00046 0.00000 0.00141 0.00141 1.55587 A2 1.86644 0.00010 0.00000 0.00064 0.00064 1.86708 A3 2.08936 0.00006 0.00000 0.00054 0.00053 2.08990 A4 1.91009 0.00022 0.00000 0.00074 0.00073 1.91082 A5 2.27120 -0.00028 0.00000 -0.00081 -0.00081 2.27040 A6 1.95438 -0.00029 0.00000 -0.00059 -0.00059 1.95379 A7 1.77775 0.00069 0.00000 0.00236 0.00236 1.78012 A8 1.78303 0.00057 0.00000 0.00316 0.00315 1.78619 A9 1.86407 0.00022 0.00000 0.00222 0.00222 1.86629 A10 1.89874 0.00006 0.00000 0.00096 0.00096 1.89970 A11 1.93457 -0.00021 0.00000 -0.00176 -0.00176 1.93281 A12 1.92265 -0.00018 0.00000 -0.00071 -0.00071 1.92193 A13 1.91144 -0.00002 0.00000 -0.00061 -0.00061 1.91083 A14 1.93125 0.00012 0.00000 -0.00003 -0.00003 1.93122 A15 1.93435 0.00013 0.00000 0.00164 0.00164 1.93598 A16 1.95511 0.00007 0.00000 0.00189 0.00189 1.95699 A17 1.85004 -0.00005 0.00000 -0.00102 -0.00102 1.84902 A18 1.92763 -0.00001 0.00000 0.00105 0.00104 1.92867 A19 1.91384 -0.00015 0.00000 -0.00311 -0.00311 1.91072 A20 1.88025 0.00000 0.00000 -0.00075 -0.00075 1.87951 A21 1.93493 -0.00002 0.00000 -0.00001 -0.00001 1.93492 A22 1.90249 -0.00018 0.00000 -0.00179 -0.00179 1.90071 A23 1.87705 0.00004 0.00000 0.00006 0.00006 1.87711 A24 1.89147 0.00023 0.00000 0.00206 0.00206 1.89353 A25 1.95675 -0.00002 0.00000 0.00017 0.00017 1.95693 A26 1.90036 -0.00006 0.00000 -0.00061 -0.00061 1.89975 A27 2.14449 -0.00022 0.00000 -0.00093 -0.00093 2.14357 A28 2.10963 0.00019 0.00000 0.00074 0.00074 2.11038 A29 2.02905 0.00003 0.00000 0.00018 0.00018 2.02924 A30 1.91858 0.00036 0.00000 0.00258 0.00258 1.92116 A31 1.93313 -0.00001 0.00000 -0.00020 -0.00020 1.93294 A32 1.92900 -0.00009 0.00000 -0.00074 -0.00074 1.92826 A33 1.89695 -0.00015 0.00000 -0.00064 -0.00064 1.89630 A34 1.89319 -0.00010 0.00000 -0.00034 -0.00034 1.89285 A35 1.89210 -0.00002 0.00000 -0.00071 -0.00071 1.89139 A36 1.98677 -0.00024 0.00000 -0.00068 -0.00068 1.98609 A37 2.11238 -0.00003 0.00000 -0.00023 -0.00023 2.11215 A38 2.18395 0.00027 0.00000 0.00096 0.00096 2.18492 A39 2.07782 -0.00005 0.00000 -0.00021 -0.00021 2.07761 A40 2.04442 0.00005 0.00000 0.00020 0.00020 2.04463 A41 2.16089 0.00000 0.00000 0.00002 0.00002 2.16091 A42 2.13331 -0.00000 0.00000 0.00007 0.00007 2.13337 A43 2.05037 0.00030 0.00000 0.00185 0.00185 2.05221 A44 2.09949 -0.00030 0.00000 -0.00190 -0.00190 2.09759 A45 1.99978 0.00010 0.00000 0.00044 0.00044 2.00023 A46 2.07754 0.00053 0.00000 0.00211 0.00211 2.07966 A47 2.20586 -0.00063 0.00000 -0.00255 -0.00256 2.20330 A48 2.04720 -0.00015 0.00000 -0.00068 -0.00068 2.04652 A49 2.11374 -0.00002 0.00000 -0.00022 -0.00022 2.11352 A50 2.12225 0.00016 0.00000 0.00090 0.00090 2.12315 A51 2.06881 -0.00020 0.00000 -0.00087 -0.00087 2.06794 A52 2.12407 -0.00006 0.00000 -0.00055 -0.00055 2.12352 A53 2.09030 0.00026 0.00000 0.00142 0.00142 2.09172 A54 1.93424 -0.00058 0.00000 -0.00243 -0.00243 1.93180 A55 2.13482 0.00022 0.00000 0.00077 0.00077 2.13559 A56 2.21410 0.00036 0.00000 0.00167 0.00167 2.21577 A57 1.92935 -0.00004 0.00000 -0.00057 -0.00057 1.92878 A58 2.10619 -0.00007 0.00000 -0.00027 -0.00027 2.10592 A59 2.24762 0.00011 0.00000 0.00084 0.00084 2.24846 A60 2.06979 -0.00012 0.00000 -0.00049 -0.00049 2.06930 A61 2.08630 -0.00020 0.00000 -0.00079 -0.00079 2.08550 A62 2.12710 0.00032 0.00000 0.00128 0.00128 2.12839 A63 2.12517 -0.00054 0.00000 -0.00219 -0.00219 2.12297 A64 2.08778 0.00048 0.00000 0.00190 0.00190 2.08968 A65 2.07024 0.00006 0.00000 0.00029 0.00029 2.07053 A66 2.01936 -0.00090 0.00000 -0.00375 -0.00375 2.01561 A67 2.11424 0.00038 0.00000 0.00146 0.00146 2.11571 A68 2.14954 0.00051 0.00000 0.00228 0.00229 2.15183 A69 2.11170 -0.00007 0.00000 -0.00024 -0.00024 2.11145 A70 2.09509 0.00016 0.00000 0.00091 0.00091 2.09600 A71 2.07639 -0.00009 0.00000 -0.00066 -0.00066 2.07572 A72 2.10872 0.00014 0.00000 0.00069 0.00069 2.10941 A73 2.06811 0.00033 0.00000 0.00214 0.00214 2.07026 A74 2.10635 -0.00047 0.00000 -0.00283 -0.00283 2.10352 A75 2.09453 -0.00025 0.00000 -0.00105 -0.00105 2.09348 A76 2.10318 -0.00013 0.00000 -0.00104 -0.00104 2.10213 A77 2.08548 0.00037 0.00000 0.00209 0.00209 2.08757 A78 2.09701 -0.00043 0.00000 -0.00192 -0.00192 2.09509 A79 2.10167 0.00002 0.00000 -0.00029 -0.00029 2.10138 A80 2.08451 0.00041 0.00000 0.00220 0.00220 2.08671 A81 2.08418 0.00055 0.00000 0.00223 0.00223 2.08641 A82 2.09782 -0.00020 0.00000 -0.00081 -0.00081 2.09702 A83 2.10118 -0.00035 0.00000 -0.00142 -0.00143 2.09976 A84 3.14085 -0.00000 0.00000 -0.00004 -0.00004 3.14081 A85 3.14167 0.00001 0.00000 0.00043 0.00043 3.14210 D1 0.00732 -0.00002 0.00000 -0.00041 -0.00041 0.00691 D2 -3.12159 -0.00007 0.00000 -0.00465 -0.00465 -3.12624 D3 -0.00706 0.00001 0.00000 0.00057 0.00058 -0.00649 D4 -3.14120 0.00001 0.00000 0.00045 0.00045 -3.14074 D5 -2.84751 -0.00019 0.00000 -0.01362 -0.01362 -2.86113 D6 -0.77262 -0.00024 0.00000 -0.01272 -0.01271 -0.78533 D7 1.35462 -0.00019 0.00000 -0.01324 -0.01324 1.34139 D8 3.00670 -0.00002 0.00000 0.00005 0.00005 3.00675 D9 0.01779 -0.00004 0.00000 -0.00267 -0.00268 0.01511 D10 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0.00005 0.00000 -0.01106 -0.01106 -2.94183 D47 1.25449 -0.00002 0.00000 -0.01178 -0.01178 1.24272 D48 -3.03950 -0.00006 0.00000 -0.02666 -0.02666 -3.06616 D49 0.09834 -0.00007 0.00000 -0.02706 -0.02706 0.07127 D50 1.19135 -0.00020 0.00000 -0.02795 -0.02795 1.16340 D51 -1.95399 -0.00021 0.00000 -0.02835 -0.02835 -1.98235 D52 -0.93140 -0.00004 0.00000 -0.02664 -0.02664 -0.95804 D53 2.20643 -0.00005 0.00000 -0.02704 -0.02704 2.17939 D54 1.11959 0.00009 0.00000 0.00401 0.00401 1.12360 D55 -0.97699 0.00005 0.00000 0.00326 0.00326 -0.97372 D56 -3.07430 0.00013 0.00000 0.00476 0.00476 -3.06954 D57 -1.05764 -0.00008 0.00000 -0.00036 -0.00036 -1.05800 D58 3.12897 -0.00012 0.00000 -0.00110 -0.00110 3.12786 D59 1.03165 -0.00004 0.00000 0.00040 0.00040 1.03205 D60 -3.12712 0.00002 0.00000 0.00185 0.00185 -3.12527 D61 1.05949 -0.00003 0.00000 0.00110 0.00110 1.06059 D62 -1.03782 0.00006 0.00000 0.00260 0.00260 -1.03522 D63 1.79260 -0.00005 0.00000 -0.00002 -0.00002 1.79258 D64 -1.33480 -0.00011 0.00000 -0.00476 -0.00476 -1.33956 D65 -2.32525 0.00016 0.00000 0.00425 0.00425 -2.32100 D66 0.83053 0.00010 0.00000 -0.00048 -0.00048 0.83005 D67 -0.23540 -0.00003 0.00000 0.00062 0.00062 -0.23478 D68 2.92038 -0.00009 0.00000 -0.00412 -0.00412 2.91626 D69 0.00340 -0.00005 0.00000 -0.00233 -0.00233 0.00107 D70 3.13311 -0.00001 0.00000 -0.00060 -0.00060 3.13250 D71 -3.13460 -0.00005 0.00000 -0.00195 -0.00195 -3.13655 D72 -0.00489 -0.00001 0.00000 -0.00022 -0.00022 -0.00511 D73 -3.13650 0.00001 0.00000 0.00076 0.00076 -3.13573 D74 0.01285 -0.00003 0.00000 -0.00155 -0.00155 0.01131 D75 0.00158 0.00001 0.00000 0.00039 0.00039 0.00197 D76 -3.13226 -0.00004 0.00000 -0.00192 -0.00192 -3.13418 D77 3.13445 0.00004 0.00000 0.00188 0.00188 3.13632 D78 -0.00463 0.00003 0.00000 0.00129 0.00129 -0.00334 D79 0.00453 0.00000 0.00000 0.00018 0.00018 0.00471 D80 -3.13454 -0.00001 0.00000 -0.00041 -0.00041 -3.13495 D81 0.00182 -0.00001 0.00000 -0.00051 -0.00051 0.00131 D82 -3.14084 -0.00001 0.00000 -0.00050 -0.00050 -3.14135 D83 3.13544 0.00004 0.00000 0.00188 0.00188 3.13731 D84 -0.00722 0.00004 0.00000 0.00189 0.00188 -0.00534 D85 0.00583 -0.00001 0.00000 -0.00066 -0.00066 0.00517 D86 3.13919 -0.00000 0.00000 -0.00053 -0.00053 3.13866 D87 -3.13707 0.00002 0.00000 0.00108 0.00108 -3.13599 D88 -0.00370 0.00002 0.00000 0.00121 0.00121 -0.00249 D89 -3.08497 -0.00001 0.00000 -0.00136 -0.00136 -3.08632 D90 0.05736 -0.00003 0.00000 -0.00217 -0.00217 0.05520 D91 0.05798 -0.00004 0.00000 -0.00317 -0.00317 0.05481 D92 -3.08288 -0.00005 0.00000 -0.00397 -0.00397 -3.08685 D93 3.14042 0.00001 0.00000 0.00052 0.00052 3.14094 D94 -0.00078 -0.00001 0.00000 -0.00030 -0.00030 -0.00108 D95 -0.00370 0.00002 0.00000 0.00110 0.00110 -0.00260 D96 3.13828 0.00001 0.00000 0.00029 0.00029 3.13857 D97 3.13974 -0.00001 0.00000 -0.00036 -0.00036 3.13938 D98 -0.00224 0.00001 0.00000 0.00046 0.00046 -0.00178 D99 -0.00081 -0.00001 0.00000 -0.00037 -0.00037 -0.00118 D100 3.14039 0.00001 0.00000 0.00045 0.00045 3.14085 D101 -3.13976 -0.00001 0.00000 -0.00058 -0.00058 -3.14034 D102 0.00718 -0.00002 0.00000 -0.00094 -0.00094 0.00624 D103 0.00110 0.00000 0.00000 0.00022 0.00022 0.00133 D104 -3.13514 -0.00000 0.00000 -0.00014 -0.00014 -3.13528 D105 3.14024 0.00001 0.00000 0.00069 0.00069 3.14093 D106 0.00098 -0.00000 0.00000 -0.00015 -0.00015 0.00083 D107 -0.00064 -0.00000 0.00000 -0.00009 -0.00009 -0.00073 D108 -3.13990 -0.00002 0.00000 -0.00093 -0.00093 -3.14083 D109 -0.00087 -0.00000 0.00000 -0.00019 -0.00019 -0.00106 D110 -3.14016 -0.00000 0.00000 -0.00012 -0.00012 -3.14027 D111 3.13543 0.00000 0.00000 0.00017 0.00017 3.13560 D112 -0.00386 0.00001 0.00000 0.00025 0.00025 -0.00361 D113 -0.00005 -0.00000 0.00000 -0.00007 -0.00007 -0.00012 D114 -3.14095 -0.00001 0.00000 -0.00030 -0.00030 -3.14126 D115 3.13916 0.00002 0.00000 0.00080 0.00080 3.13996 D116 -0.00174 0.00001 0.00000 0.00056 0.00056 -0.00118 D117 0.00016 0.00000 0.00000 0.00003 0.00003 0.00019 D118 -3.14064 0.00001 0.00000 0.00030 0.00030 -3.14035 D119 3.13947 -0.00000 0.00000 -0.00005 -0.00005 3.13942 D120 -0.00133 0.00000 0.00000 0.00021 0.00021 -0.00112 D121 0.00030 0.00000 0.00000 0.00010 0.00010 0.00040 D122 3.14110 -0.00000 0.00000 -0.00017 -0.00017 3.14093 D123 3.14121 0.00001 0.00000 0.00033 0.00033 3.14154 D124 -0.00118 0.00000 0.00000 0.00007 0.00007 -0.00111 Item Value Threshold Converged? Maximum Force 0.001495 0.000002 NO RMS Force 0.000260 0.000001 NO Maximum Displacement 0.165082 0.000006 NO RMS Displacement 0.033554 0.000004 NO Predicted change in Energy=-5.236219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753735 -1.473326 2.606915 2 9 0 -3.561215 -1.051670 1.726344 3 9 0 -6.944790 -1.015853 -1.517566 4 8 0 -0.808252 0.372339 -1.202005 5 7 0 -2.229575 2.006787 0.845227 6 7 0 1.590342 -1.030945 0.213218 7 7 0 -1.989631 2.787204 -0.243506 8 7 0 -3.887380 3.447551 0.810595 9 7 0 8.759544 0.639920 -1.745374 10 6 0 -1.522565 -0.154950 -0.107102 11 6 0 -0.849635 -1.512430 0.262921 12 6 0 -1.417953 0.831261 1.079068 13 6 0 -2.986190 -0.396167 -0.480650 14 6 0 -0.766636 -2.428497 -0.953327 15 6 0 0.508986 -1.322506 0.871723 16 6 0 -3.939191 -0.831073 0.439631 17 6 0 -3.438742 -0.181737 -1.784493 18 6 0 2.680493 -0.902255 1.044952 19 6 0 -5.270879 -1.045941 0.126571 20 6 0 -4.764131 -0.385672 -2.152512 21 6 0 -3.367998 2.407961 1.443505 22 6 0 2.410247 -1.104440 2.379426 23 6 0 -5.660646 -0.815172 -1.185245 24 6 0 3.984767 -0.574834 0.465895 25 6 0 -3.014105 3.631815 -0.208841 26 6 0 5.142257 -0.495699 1.256064 27 6 0 4.093332 -0.332000 -0.912462 28 6 0 6.367657 -0.183746 0.694754 29 6 0 5.314885 -0.019717 -1.484534 30 6 0 6.465556 0.057790 -0.685249 31 6 0 7.725257 0.377813 -1.267926 32 1 0 -1.494022 -1.970815 1.022601 33 1 0 -0.372864 1.137384 1.184692 34 1 0 -1.750391 0.383137 2.016499 35 1 0 -0.114222 -1.989258 -1.709018 36 1 0 -1.756335 -2.580751 -1.391730 37 1 0 -0.361654 -3.402789 -0.671022 38 1 0 -1.047656 1.313935 -1.270847 39 1 0 -2.713371 0.150209 -2.519800 40 1 0 -5.975491 -1.378566 0.878467 41 1 0 -5.105377 -0.216625 -3.167179 42 1 0 -3.761977 1.919912 2.324711 43 1 0 3.086441 -1.063211 3.221603 44 1 0 -3.121503 4.413022 -0.948231 45 1 0 5.086485 -0.684880 2.324039 46 1 0 3.198708 -0.392509 -1.522634 47 1 0 7.257079 -0.126097 1.313497 48 1 0 5.390200 0.166912 -2.550881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424024 0.000000 3 F 8.745737 4.687517 0.000000 4 O 4.511558 4.264016 6.299505 0.000000 5 N 4.910690 3.450187 6.078849 2.980393 0.000000 6 N 2.573985 5.369220 8.708865 3.118544 4.921283 7 N 5.814041 4.592074 6.374958 2.854112 1.360869 8 N 6.998696 4.603039 5.889827 4.794635 2.196660 9 N 9.354208 12.911832 15.793024 9.586948 11.372787 10 C 3.779622 2.884740 5.668429 1.409642 2.465746 11 C 2.840182 3.115537 6.369274 2.387483 3.824684 12 C 3.515916 2.925400 6.379676 2.405336 1.447506 13 C 4.967934 2.373007 4.138807 2.419580 2.846859 14 C 3.987381 4.109253 6.362666 2.812161 5.004671 15 C 1.758847 4.167765 7.833360 2.984621 4.310988 16 C 5.208950 1.359102 3.591433 3.734428 3.337775 17 C 6.207216 3.619083 3.613776 2.750594 3.628657 18 C 2.545240 6.280568 9.961199 4.341054 5.710621 19 C 6.529222 2.341423 2.346501 4.867410 4.368655 20 C 7.367631 4.115348 2.357023 4.138481 4.597203 21 C 5.779843 3.476546 5.769219 4.206517 1.347176 22 C 1.712268 6.007300 10.134649 5.036493 5.793225 23 C 7.480503 3.597345 1.341543 4.995617 4.884518 24 C 3.978797 7.665373 11.116827 5.162563 6.739934 25 C 6.941726 5.096989 6.226064 4.059107 2.089799 26 C 4.694644 8.733881 12.412103 6.496472 7.795841 27 C 4.984130 8.128549 11.075827 4.960388 6.966961 28 C 6.069226 10.019979 13.520652 7.443158 8.873189 29 C 6.297383 9.495252 12.300123 6.142177 8.151895 30 C 6.768128 10.372213 13.478978 7.298922 9.041364 31 C 8.187993 11.764077 14.738212 8.533765 10.306194 32 H 2.794630 2.369255 6.088947 3.302957 4.048929 33 H 3.179269 3.905243 7.424880 2.543851 2.078094 34 H 3.172648 2.328507 6.436503 3.353582 2.058576 35 H 4.432473 4.956061 6.902234 2.513141 5.193002 36 H 4.849330 3.913830 5.420776 3.107345 5.125762 37 H 3.963810 4.638137 7.053495 3.838357 5.920444 38 H 5.104006 4.571348 6.345469 0.973990 2.520862 39 H 6.398429 4.493672 4.502120 2.327102 3.873544 40 H 6.948308 2.579629 2.609995 5.839040 5.049119 41 H 8.321578 5.198875 2.596812 4.761730 5.414167 42 H 5.655560 3.037869 5.788964 4.853576 2.131825 43 H 2.446947 6.813755 11.094484 6.066115 6.582711 44 H 7.893391 6.099964 6.664410 4.662902 3.130813 45 H 4.412980 8.676087 12.634044 6.949721 7.934526 46 H 4.919272 7.529071 10.162635 4.091885 6.389808 47 H 6.766199 10.865662 14.508607 8.463200 9.734736 48 H 7.126714 9.995370 12.434575 6.346847 8.542813 6 7 8 9 10 6 N 0.000000 7 N 5.253862 0.000000 8 N 7.100650 2.269062 0.000000 9 N 7.617436 11.063959 13.204563 0.000000 10 C 3.249641 2.982118 4.405966 10.442103 0.000000 11 C 2.487526 4.476932 5.842025 10.049984 1.559649 12 C 3.642438 2.429348 3.607647 10.563879 1.546142 13 C 4.672156 3.344133 4.153749 11.858974 1.529680 14 C 2.978141 5.403989 6.883197 10.039453 2.540972 15 C 1.299218 4.937261 6.487312 8.875360 2.539387 16 C 5.537775 4.166460 4.294988 12.969038 2.568295 17 C 5.477562 3.645432 4.484138 12.225990 2.546781 18 C 1.377233 6.089523 7.881161 6.864334 4.421695 19 C 6.861785 5.059304 4.751150 14.254792 3.859835 20 C 6.811196 4.627019 4.923647 13.568618 3.839881 21 C 6.158313 2.211273 1.323284 12.663814 3.518312 22 C 2.317348 6.433008 7.927292 7.769835 4.748828 23 C 7.387766 5.228799 5.029777 14.504238 4.326893 24 C 2.450541 6.892023 8.846983 5.400355 5.552958 25 C 6.566612 1.328200 1.354922 12.244639 4.071195 26 C 3.740336 7.993121 9.863165 4.835600 6.811328 27 C 2.832073 6.868724 8.996983 4.838585 5.676112 28 C 4.875691 8.919145 10.879593 3.514793 7.930915 29 C 4.216298 7.923062 10.098082 3.516935 6.976126 30 C 5.075460 8.895787 10.995969 2.593284 8.011841 31 C 6.466495 10.061493 12.190032 1.168934 9.335607 32 H 3.324419 4.948475 5.927209 10.936784 2.138787 33 H 3.082140 2.715804 4.222398 9.603834 2.158859 34 H 4.051167 3.308232 3.925756 11.165857 2.202527 35 H 2.742060 5.336617 7.081248 9.255140 2.813228 36 H 4.022189 5.494341 6.762545 11.003703 2.754891 37 H 3.196531 6.414756 7.845578 10.034639 3.494879 38 H 3.828831 2.028120 4.116887 9.841781 1.933252 39 H 5.233208 3.557957 4.831386 11.509446 2.707813 40 H 7.602975 5.873631 5.258917 15.102320 4.721983 41 H 7.544724 5.222905 5.543680 13.963926 4.712156 42 H 6.466319 3.238695 2.154519 13.228472 3.903041 43 H 3.360020 7.252530 8.648359 7.730176 5.757443 44 H 7.292957 2.102630 2.147597 12.491238 4.912278 45 H 4.098578 8.289697 9.994887 5.639732 7.061927 46 H 2.451045 6.218168 8.390630 5.660249 4.934631 47 H 5.843053 9.819024 11.714216 3.492975 8.893879 48 H 4.849126 8.164056 10.398827 3.496435 7.339071 11 12 13 14 15 11 C 0.000000 12 C 2.545972 0.000000 13 C 2.522659 2.529559 0.000000 14 C 1.524902 3.896263 3.046343 0.000000 15 C 1.500854 2.897379 3.860476 2.486209 0.000000 16 C 3.168727 3.086887 1.394371 3.815390 4.496053 17 C 3.558950 3.648251 1.396707 3.588721 4.892995 18 C 3.666836 4.450113 5.890236 4.266759 2.218572 19 C 4.447877 4.390464 2.451679 4.833824 5.834260 20 C 4.735735 4.808424 2.440555 4.646627 6.150563 21 C 4.806808 2.534062 3.422175 5.991929 5.410575 22 C 3.908053 4.482520 6.148432 4.790924 2.436291 23 C 5.072394 5.083139 2.797273 5.158288 6.523256 24 C 4.928664 5.616269 7.037195 5.293967 3.578374 25 C 5.600960 3.471240 4.037239 6.506362 6.174552 26 C 6.158152 6.695410 8.312504 6.597888 4.722131 27 C 5.216115 5.974415 7.092969 5.293038 4.124555 28 C 7.351271 7.860895 9.429801 7.658539 5.970940 29 C 6.578989 7.254471 8.370027 6.562720 5.508709 30 C 7.541660 8.115466 9.464853 7.652326 6.309525 31 C 8.913208 9.450518 10.768191 8.949111 7.716459 32 H 1.096570 2.803678 2.639289 2.154729 2.110714 33 H 2.845784 1.094111 3.457544 4.176324 2.631857 34 H 2.734881 1.090920 2.893141 4.206296 3.053607 35 H 2.157948 4.174742 3.506426 1.090707 2.737365 36 H 2.168244 4.226248 2.667398 1.093107 3.440651 37 H 2.164216 4.701677 3.995523 1.092224 2.732334 38 H 3.221800 2.427385 2.703104 3.766375 3.736919 39 H 3.739174 3.885073 2.128635 3.590730 4.904580 40 H 5.164418 5.068996 3.427569 5.620498 6.484723 41 H 5.617476 5.720645 3.426460 5.349597 7.004055 42 H 4.951130 2.869013 3.719693 6.215003 5.555680 43 H 4.944521 5.335640 7.143421 5.842966 3.497491 44 H 6.460593 4.454327 4.833761 7.235455 7.027729 45 H 6.338025 6.793847 8.550890 6.931115 4.844511 46 H 4.564155 5.438753 6.272058 4.493696 3.719199 47 H 8.291227 8.730847 10.402714 8.649829 6.867555 48 H 7.047922 7.743955 8.646781 6.869858 6.144821 16 17 18 19 20 16 C 0.000000 17 C 2.370404 0.000000 18 C 6.647684 6.780114 0.000000 19 C 1.384763 2.784913 8.005523 0.000000 20 C 2.756468 1.390570 8.118686 2.426307 0.000000 21 C 3.438802 4.139023 6.906563 4.157488 4.762868 22 C 6.644765 7.238803 1.376493 8.004904 8.516266 23 C 2.367252 2.386880 8.634579 1.387816 1.387017 24 C 7.928144 7.767062 1.464118 9.273838 9.134279 25 C 4.603658 4.148033 7.386355 5.204511 4.793814 26 C 9.124239 9.109177 2.504024 10.488657 10.476976 27 C 8.160800 7.583874 2.480479 9.448690 8.944006 28 C 10.330307 10.114946 3.772807 11.684252 11.491928 29 C 9.486761 8.760263 3.757286 10.756729 10.107754 30 C 10.503056 9.967990 4.271063 11.816141 11.333817 31 C 11.850590 11.189942 5.695403 13.148051 12.543931 32 H 2.760021 3.855193 4.309164 3.990353 4.825726 33 H 4.141090 4.467185 3.674594 5.465993 5.721875 34 H 2.958321 4.197279 4.714750 4.243575 5.201380 35 H 4.537452 3.784873 4.071407 5.554309 4.938606 36 H 3.343668 2.956353 5.332936 4.124670 3.800526 37 H 4.543792 4.591673 4.295566 5.503761 5.538918 38 H 3.985946 2.866733 4.916657 5.035614 4.180692 39 H 3.350191 1.084908 6.550489 3.869741 2.151205 40 H 2.153797 3.867667 8.670677 1.082804 3.411754 41 H 3.840132 2.165805 8.878734 3.400580 1.083778 42 H 3.339588 4.626766 7.148974 3.988093 5.134740 43 H 7.559944 8.271397 2.220025 8.912033 9.537906 44 H 5.485919 4.681003 8.117149 5.964503 5.213060 45 H 9.221453 9.476955 2.733517 10.594066 10.824217 46 H 7.415688 6.645957 2.668499 8.653367 7.987716 47 H 11.252426 11.135584 4.649697 12.617633 12.513596 48 H 9.847673 8.868997 4.627704 11.058859 10.177155 21 22 23 24 25 21 C 0.000000 22 C 6.826494 0.000000 23 C 4.749226 8.827790 0.000000 24 C 7.994745 2.534008 9.788668 0.000000 25 C 2.086458 7.652113 5.266236 8.193618 0.000000 26 C 8.993932 3.016021 11.079926 1.403713 9.257892 27 C 8.290320 3.777031 9.769747 1.403789 8.168388 28 C 10.102503 4.398510 12.190701 2.425591 10.168208 29 C 9.479425 4.954164 11.008388 2.425190 9.183309 30 C 10.332167 5.214263 12.167861 2.807073 10.142218 31 C 11.598864 6.614346 13.439213 4.231422 11.271383 32 H 4.781488 4.223139 4.854982 5.681181 5.934355 33 H 3.263767 3.768139 6.114713 4.736804 3.891050 34 H 2.654220 4.433454 5.193958 6.017817 4.135579 35 H 6.313556 4.885818 5.693473 4.851036 6.500486 36 H 5.960139 5.810466 4.289936 6.358830 6.448037 37 H 6.875619 4.719224 5.919418 5.308605 7.532248 38 H 3.734781 5.579438 5.081349 5.648806 3.219836 39 H 4.608011 7.199168 3.376304 7.369201 4.189576 40 H 4.632070 8.523416 2.162278 10.001147 5.920807 41 H 5.582593 9.382838 2.143513 9.795829 5.285421 42 H 1.081635 6.873576 4.837914 8.348114 3.147827 43 H 7.541250 1.080833 9.797620 2.939291 8.427804 44 H 3.130724 8.492111 5.816996 8.796450 1.080979 45 H 9.045402 2.709492 11.306320 2.163005 9.522022 46 H 7.730604 4.044081 8.875846 2.146015 7.517997 47 H 10.923856 5.058176 13.175210 3.409959 11.042492 48 H 9.883493 5.899523 11.178132 3.409745 9.387387 26 27 28 29 30 26 C 0.000000 27 C 2.414445 0.000000 28 C 1.383470 2.788849 0.000000 29 C 2.786976 1.384551 2.425805 0.000000 30 C 2.413745 2.414749 1.404397 1.403178 0.000000 31 C 3.715567 3.717669 2.451639 2.452517 1.424350 32 H 6.802255 6.135855 8.068898 7.513570 8.389689 33 H 5.752270 5.148208 6.886222 6.388595 7.171206 34 H 6.989937 6.575662 8.244458 7.895420 8.654888 35 H 6.217153 4.591788 7.145121 5.779679 6.966490 36 H 7.677813 6.285314 8.723434 7.521280 8.663746 37 H 6.515970 5.416174 7.583614 6.658083 7.654189 38 H 6.926404 5.409925 7.816234 6.504323 7.639973 39 H 8.739865 7.010511 9.638981 8.096515 9.360920 40 H 11.159137 10.280268 12.402203 11.614768 12.620934 41 H 11.164988 9.471711 12.105624 10.557080 11.837305 42 H 9.287765 8.789555 10.473378 10.033043 10.822652 43 H 2.900309 4.317290 4.233770 5.310610 5.285693 44 H 9.861247 8.635412 10.671169 9.545127 10.533229 45 H 1.086034 3.403795 2.132395 3.872963 3.392522 46 H 3.392520 1.084584 3.873323 2.149100 3.402393 47 H 2.147645 3.873834 1.085006 3.407699 2.157616 48 H 3.872125 2.148300 3.407716 1.085172 2.156127 31 32 33 34 35 31 C 0.000000 32 H 9.785585 0.000000 33 H 8.495401 3.308198 0.000000 34 H 10.028727 2.568005 1.777181 0.000000 35 H 8.200915 3.060381 4.268061 4.710073 0.000000 36 H 9.933227 2.503962 4.730377 4.516712 1.773998 37 H 8.946919 2.490214 4.904790 4.846091 1.771081 38 H 8.822716 4.030972 2.552682 3.488103 3.460401 39 H 10.515890 4.305132 4.491742 4.643231 3.462696 40 H 13.978639 4.522731 6.149244 4.717010 6.436031 41 H 12.984055 5.802872 6.570297 6.203722 5.493641 42 H 12.134317 4.687949 3.660339 2.550127 6.697663 43 H 6.614456 5.161395 4.578036 5.190293 5.950868 44 H 11.577448 6.876500 4.778512 5.187441 7.114192 45 H 4.581991 6.830113 5.867133 6.926624 6.709270 46 H 4.598686 5.566955 4.735643 6.133569 3.682370 47 H 2.671490 8.948150 7.734921 9.049202 8.181873 48 H 2.672628 8.045630 6.936081 8.479136 5.971303 36 37 38 39 40 36 H 0.000000 37 H 1.772090 0.000000 38 H 3.960481 4.803943 0.000000 39 H 3.105898 4.644605 2.385110 0.000000 40 H 4.939668 6.165514 6.012709 4.952453 0.000000 41 H 4.467370 6.235812 4.733264 2.505067 4.298192 42 H 6.171750 6.990548 4.545634 5.263146 4.227436 43 H 6.858443 5.702237 6.551617 8.250692 9.365273 44 H 7.139554 8.293402 3.742895 4.561576 6.710034 45 H 8.014078 6.785251 7.385537 9.219431 11.177575 46 H 5.418301 4.739536 4.583335 6.020097 9.534334 47 H 9.725493 8.527609 8.815960 10.685523 13.298828 48 H 7.743787 7.025700 6.663342 8.103648 11.971961 41 42 43 44 45 41 H 0.000000 42 H 6.044036 0.000000 43 H 10.423009 7.523581 0.000000 44 H 5.503919 4.163887 9.269046 0.000000 45 H 11.586492 9.223894 2.224620 10.201344 0.000000 46 H 8.467189 8.282542 4.792727 7.960411 4.294889 47 H 13.149714 11.252925 4.681162 11.551363 2.458641 48 H 10.520649 10.516974 6.335778 9.646088 4.958088 46 47 48 46 H 0.000000 47 H 4.958325 0.000000 48 H 2.484528 4.301686 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2905348 0.0609910 0.0595994 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2384899932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= 0.004389 -0.003380 -0.005090 Rot= 1.000000 0.000378 0.000076 -0.000234 Ang= 0.05 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 3.55D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2403 903. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 2905 1152. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27986395 A.U. after 11 cycles NFock= 11 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 0.000014195 0.000021266 -0.000171970 2 9 -0.000083744 0.000368227 -0.000140271 3 9 -0.000369390 -0.000077996 -0.000090437 4 8 0.000298459 -0.000462361 0.000163054 5 7 -0.000145495 0.000343992 -0.000219169 6 7 0.000317187 0.000085251 -0.000224925 7 7 0.000149874 -0.000182533 -0.000269146 8 7 -0.000593123 0.000489221 0.000194017 9 7 0.000061521 0.000030285 -0.000033405 10 6 -0.000117827 -0.000371778 0.000029519 11 6 -0.000094974 0.000234522 0.000012672 12 6 0.000350088 -0.000242646 -0.000295970 13 6 -0.000023839 0.000168775 -0.000058829 14 6 0.000080610 0.000151408 0.000059792 15 6 -0.000157792 0.000105944 0.000305114 16 6 0.000126267 -0.000053742 0.000412427 17 6 0.000124459 0.000255327 0.000268216 18 6 -0.000110000 -0.000068429 -0.000148230 19 6 -0.000192495 -0.000037586 -0.000102380 20 6 -0.000254967 -0.000006239 -0.000057856 21 6 0.000261538 -0.000061217 -0.000660001 22 6 -0.000069073 -0.000052189 0.000089321 23 6 0.000582981 0.000140162 0.000162680 24 6 -0.000127138 -0.000007555 -0.000154415 25 6 -0.000005345 -0.000587355 0.000756681 26 6 -0.000070545 -0.000002189 0.000024239 27 6 -0.000110266 -0.000109643 0.000395753 28 6 0.000125204 0.000036502 -0.000109950 29 6 0.000142950 0.000047458 -0.000120349 30 6 -0.000038177 -0.000009535 0.000089085 31 6 -0.000012728 -0.000020072 0.000019499 32 1 0.000158040 0.000024015 -0.000201842 33 1 -0.000021575 0.000022258 0.000036291 34 1 -0.000237102 -0.000225897 0.000100035 35 1 0.000034214 -0.000009900 -0.000153276 36 1 0.000057081 -0.000017356 0.000011261 37 1 0.000054375 0.000001135 -0.000032330 38 1 0.000161049 0.000147053 0.000172231 39 1 -0.000172583 -0.000178667 -0.000131855 40 1 0.000023693 -0.000022015 -0.000020453 41 1 0.000052400 0.000008524 0.000025113 42 1 -0.000047408 0.000154433 0.000004668 43 1 -0.000067550 0.000010748 0.000008123 44 1 -0.000010498 -0.000063455 0.000092764 45 1 0.000017516 0.000018388 -0.000032513 46 1 -0.000018293 0.000014786 -0.000046610 47 1 -0.000028392 -0.000004423 -0.000016610 48 1 -0.000013383 -0.000004900 0.000060234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756681 RMS 0.000195832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000882797 RMS 0.000181654 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= -7.74D-07 DEPred=-5.24D-05 R= 1.48D-02 Trust test= 1.48D-02 RLast= 1.13D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00226 0.00262 0.00438 0.00583 0.00761 Eigenvalues --- 0.01075 0.01229 0.01253 0.01395 0.01631 Eigenvalues --- 0.01673 0.01705 0.01758 0.01759 0.01801 Eigenvalues --- 0.01953 0.02044 0.02046 0.02121 0.02130 Eigenvalues --- 0.02148 0.02160 0.02171 0.02173 0.02187 Eigenvalues --- 0.02201 0.02209 0.02215 0.02230 0.02236 Eigenvalues --- 0.02255 0.02258 0.02271 0.02329 0.02350 Eigenvalues --- 0.02448 0.02495 0.02521 0.03836 0.04456 Eigenvalues --- 0.04860 0.04926 0.05398 0.05632 0.05705 Eigenvalues --- 0.05779 0.06392 0.07037 0.09275 0.12573 Eigenvalues --- 0.14686 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 0.16017 0.16789 Eigenvalues --- 0.16852 0.17760 0.18254 0.21831 0.21997 Eigenvalues --- 0.22359 0.22466 0.23251 0.23618 0.23814 Eigenvalues --- 0.23859 0.24014 0.24575 0.24663 0.24729 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26305 0.27416 0.28852 0.29118 Eigenvalues --- 0.29457 0.29911 0.32382 0.33369 0.33981 Eigenvalues --- 0.34319 0.34446 0.34547 0.34717 0.34807 Eigenvalues --- 0.35209 0.35361 0.35377 0.35394 0.35427 Eigenvalues --- 0.35548 0.35662 0.35767 0.35896 0.35909 Eigenvalues --- 0.36491 0.38553 0.41392 0.41626 0.42233 Eigenvalues --- 0.42791 0.43049 0.44010 0.44997 0.45134 Eigenvalues --- 0.46654 0.46697 0.46809 0.47052 0.47183 Eigenvalues --- 0.47587 0.48003 0.48390 0.48585 0.50587 Eigenvalues --- 0.52570 0.52707 0.54330 0.55675 0.57554 Eigenvalues --- 0.60236 0.64355 1.22130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-7.90145775D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37569 0.62431 Iteration 1 RMS(Cart)= 0.02567959 RMS(Int)= 0.00015496 Iteration 2 RMS(Cart)= 0.00028264 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32374 -0.00019 0.00074 -0.00150 -0.00076 3.32298 R2 3.23572 -0.00014 0.00078 -0.00145 -0.00067 3.23505 R3 2.56833 -0.00021 0.00063 -0.00120 -0.00057 2.56776 R4 2.53515 0.00039 -0.00118 0.00221 0.00103 2.53618 R5 2.66384 -0.00015 -0.00142 0.00205 0.00064 2.66447 R6 1.84057 0.00009 0.00003 0.00005 0.00007 1.84065 R7 2.57167 -0.00036 -0.00077 0.00086 0.00009 2.57176 R8 2.73539 0.00032 -0.00036 0.00100 0.00065 2.73603 R9 2.54579 0.00007 0.00107 -0.00162 -0.00055 2.54525 R10 2.45517 0.00022 -0.00094 0.00166 0.00072 2.45588 R11 2.60259 -0.00014 -0.00092 0.00131 0.00039 2.60298 R12 2.50993 0.00015 0.00043 -0.00055 -0.00011 2.50982 R13 2.50064 -0.00016 -0.00158 0.00233 0.00075 2.50140 R14 2.56043 -0.00018 -0.00084 0.00115 0.00030 2.56073 R15 2.20897 0.00008 -0.00022 0.00038 0.00016 2.20913 R16 2.94731 -0.00044 -0.00059 0.00006 -0.00053 2.94678 R17 2.92179 -0.00046 -0.00048 -0.00012 -0.00060 2.92118 R18 2.89068 0.00002 -0.00003 0.00010 0.00006 2.89074 R19 2.88165 0.00002 -0.00020 0.00035 0.00015 2.88180 R20 2.83620 -0.00015 -0.00052 0.00058 0.00006 2.83626 R21 2.07222 -0.00024 0.00049 -0.00115 -0.00066 2.07156 R22 2.06757 -0.00001 0.00020 -0.00033 -0.00013 2.06744 R23 2.06154 0.00025 0.00042 -0.00029 0.00014 2.06168 R24 2.63498 0.00010 -0.00017 0.00038 0.00021 2.63519 R25 2.63939 -0.00001 -0.00035 0.00055 0.00020 2.63959 R26 2.06114 0.00012 -0.00004 0.00025 0.00021 2.06134 R27 2.06567 -0.00006 0.00009 -0.00022 -0.00013 2.06554 R28 2.06400 0.00001 0.00010 -0.00014 -0.00004 2.06397 R29 2.61682 0.00006 -0.00002 0.00010 0.00008 2.61690 R30 2.62780 0.00011 -0.00010 0.00028 0.00018 2.62798 R31 2.05018 -0.00008 0.00010 -0.00029 -0.00018 2.05000 R32 2.60119 0.00010 0.00015 -0.00012 0.00002 2.60122 R33 2.76678 -0.00009 -0.00019 0.00017 -0.00002 2.76676 R34 2.62259 -0.00013 0.00002 -0.00017 -0.00016 2.62243 R35 2.04620 -0.00002 -0.00004 0.00003 -0.00001 2.04619 R36 2.62108 -0.00010 -0.00004 -0.00005 -0.00009 2.62099 R37 2.04804 -0.00004 -0.00004 -0.00000 -0.00004 2.04800 R38 2.04399 -0.00005 0.00020 -0.00040 -0.00019 2.04380 R39 2.04248 -0.00003 -0.00004 0.00001 -0.00003 2.04245 R40 2.65263 0.00003 -0.00061 0.00099 0.00039 2.65302 R41 2.65278 -0.00026 -0.00077 0.00091 0.00013 2.65291 R42 2.04275 -0.00010 -0.00011 0.00002 -0.00009 2.04266 R43 2.61438 0.00012 0.00019 -0.00016 0.00003 2.61441 R44 2.05231 -0.00004 0.00039 -0.00066 -0.00028 2.05203 R45 2.61642 0.00015 0.00027 -0.00025 0.00001 2.61644 R46 2.04957 0.00004 0.00029 -0.00039 -0.00010 2.04946 R47 2.65392 -0.00010 -0.00054 0.00073 0.00020 2.65412 R48 2.05036 -0.00003 0.00014 -0.00028 -0.00013 2.05023 R49 2.65162 -0.00003 -0.00036 0.00053 0.00018 2.65180 R50 2.05068 -0.00006 0.00011 -0.00026 -0.00015 2.05053 R51 2.69163 0.00005 0.00077 -0.00114 -0.00037 2.69126 A1 1.55587 -0.00002 -0.00088 0.00132 0.00044 1.55631 A2 1.86708 -0.00004 -0.00040 0.00048 0.00009 1.86716 A3 2.08990 0.00028 -0.00033 0.00109 0.00076 2.09065 A4 1.91082 -0.00004 -0.00046 0.00055 0.00009 1.91092 A5 2.27040 -0.00024 0.00050 -0.00136 -0.00085 2.26954 A6 1.95379 -0.00019 0.00037 -0.00094 -0.00057 1.95321 A7 1.78012 -0.00039 -0.00147 0.00145 -0.00002 1.78009 A8 1.78619 -0.00069 -0.00197 0.00150 -0.00046 1.78572 A9 1.86629 -0.00065 -0.00138 0.00019 -0.00119 1.86510 A10 1.89970 0.00028 -0.00060 0.00130 0.00070 1.90040 A11 1.93281 0.00046 0.00110 0.00084 0.00194 1.93476 A12 1.92193 0.00021 0.00044 -0.00084 -0.00040 1.92154 A13 1.91083 0.00060 0.00038 0.00165 0.00202 1.91285 A14 1.93122 -0.00088 0.00002 -0.00304 -0.00302 1.92820 A15 1.93598 0.00007 -0.00102 0.00166 0.00064 1.93662 A16 1.95699 -0.00016 -0.00118 0.00095 -0.00023 1.95677 A17 1.84902 0.00007 0.00063 -0.00027 0.00036 1.84938 A18 1.92867 0.00002 -0.00065 0.00071 0.00006 1.92873 A19 1.91072 0.00002 0.00194 -0.00236 -0.00042 1.91031 A20 1.87951 -0.00000 0.00047 -0.00091 -0.00045 1.87906 A21 1.93492 -0.00016 0.00001 -0.00057 -0.00057 1.93435 A22 1.90071 0.00016 0.00112 -0.00031 0.00080 1.90151 A23 1.87711 -0.00004 -0.00004 -0.00116 -0.00120 1.87591 A24 1.89353 0.00011 -0.00129 0.00310 0.00181 1.89534 A25 1.95693 -0.00010 -0.00011 -0.00109 -0.00120 1.95573 A26 1.89975 0.00004 0.00038 0.00001 0.00039 1.90014 A27 2.14357 -0.00059 0.00058 -0.00218 -0.00160 2.14196 A28 2.11038 0.00061 -0.00046 0.00200 0.00153 2.11191 A29 2.02924 -0.00003 -0.00011 0.00016 0.00004 2.02928 A30 1.92116 0.00013 -0.00161 0.00296 0.00135 1.92251 A31 1.93294 0.00001 0.00012 -0.00016 -0.00004 1.93290 A32 1.92826 0.00000 0.00046 -0.00073 -0.00027 1.92800 A33 1.89630 -0.00006 0.00040 -0.00082 -0.00042 1.89588 A34 1.89285 -0.00007 0.00021 -0.00056 -0.00035 1.89250 A35 1.89139 -0.00001 0.00044 -0.00075 -0.00031 1.89108 A36 1.98609 0.00013 0.00043 -0.00038 0.00004 1.98613 A37 2.11215 -0.00019 0.00015 -0.00065 -0.00050 2.11165 A38 2.18492 0.00007 -0.00060 0.00107 0.00047 2.18539 A39 2.07761 -0.00008 0.00013 -0.00039 -0.00026 2.07735 A40 2.04463 0.00006 -0.00013 0.00029 0.00016 2.04479 A41 2.16091 0.00002 -0.00001 0.00008 0.00006 2.16097 A42 2.13337 -0.00004 -0.00004 -0.00001 -0.00005 2.13332 A43 2.05221 0.00024 -0.00115 0.00257 0.00141 2.05362 A44 2.09759 -0.00020 0.00119 -0.00256 -0.00137 2.09621 A45 2.00023 0.00007 -0.00028 0.00057 0.00029 2.00052 A46 2.07966 -0.00010 -0.00132 0.00186 0.00054 2.08020 A47 2.20330 0.00003 0.00160 -0.00243 -0.00084 2.20247 A48 2.04652 -0.00005 0.00043 -0.00079 -0.00036 2.04615 A49 2.11352 0.00002 0.00014 -0.00018 -0.00004 2.11348 A50 2.12315 0.00003 -0.00056 0.00096 0.00040 2.12355 A51 2.06794 0.00001 0.00054 -0.00085 -0.00031 2.06763 A52 2.12352 -0.00005 0.00034 -0.00068 -0.00034 2.12318 A53 2.09172 0.00004 -0.00089 0.00153 0.00065 2.09237 A54 1.93180 0.00046 0.00152 -0.00134 0.00018 1.93198 A55 2.13559 -0.00009 -0.00048 0.00069 0.00021 2.13580 A56 2.21577 -0.00037 -0.00104 0.00064 -0.00040 2.21536 A57 1.92878 0.00001 0.00036 -0.00057 -0.00021 1.92857 A58 2.10592 -0.00006 0.00017 -0.00044 -0.00027 2.10565 A59 2.24846 0.00005 -0.00053 0.00101 0.00048 2.24894 A60 2.06930 -0.00006 0.00031 -0.00060 -0.00029 2.06901 A61 2.08550 -0.00003 0.00050 -0.00082 -0.00032 2.08518 A62 2.12839 0.00009 -0.00080 0.00142 0.00062 2.12900 A63 2.12297 0.00013 0.00137 -0.00187 -0.00050 2.12247 A64 2.08968 -0.00008 -0.00119 0.00170 0.00052 2.09020 A65 2.07053 -0.00005 -0.00018 0.00017 -0.00002 2.07051 A66 2.01561 0.00066 0.00234 -0.00215 0.00019 2.01580 A67 2.11571 -0.00030 -0.00091 0.00076 -0.00015 2.11556 A68 2.15183 -0.00036 -0.00143 0.00139 -0.00004 2.15179 A69 2.11145 0.00003 0.00015 -0.00017 -0.00002 2.11143 A70 2.09600 0.00001 -0.00057 0.00092 0.00035 2.09635 A71 2.07572 -0.00003 0.00041 -0.00075 -0.00033 2.07539 A72 2.10941 0.00006 -0.00043 0.00079 0.00036 2.10977 A73 2.07026 0.00000 -0.00134 0.00215 0.00081 2.07107 A74 2.10352 -0.00006 0.00177 -0.00294 -0.00117 2.10235 A75 2.09348 0.00000 0.00066 -0.00102 -0.00036 2.09311 A76 2.10213 -0.00000 0.00065 -0.00103 -0.00038 2.10175 A77 2.08757 0.00000 -0.00131 0.00205 0.00074 2.08832 A78 2.09509 0.00001 0.00120 -0.00187 -0.00067 2.09442 A79 2.10138 -0.00001 0.00018 -0.00032 -0.00014 2.10124 A80 2.08671 0.00001 -0.00137 0.00219 0.00081 2.08752 A81 2.08641 -0.00004 -0.00139 0.00210 0.00071 2.08712 A82 2.09702 0.00003 0.00050 -0.00074 -0.00023 2.09678 A83 2.09976 0.00002 0.00089 -0.00137 -0.00048 2.09928 A84 3.14081 0.00002 0.00002 0.00052 0.00054 3.14135 A85 3.14210 -0.00002 -0.00027 -0.00012 -0.00039 3.14171 D1 0.00691 0.00001 0.00026 0.00009 0.00034 0.00725 D2 -3.12624 0.00001 0.00290 -0.00436 -0.00146 -3.12770 D3 -0.00649 -0.00002 -0.00036 -0.00001 -0.00037 -0.00685 D4 -3.14074 -0.00002 -0.00028 -0.00025 -0.00053 -3.14127 D5 -2.86113 0.00033 0.00850 -0.00692 0.00159 -2.85954 D6 -0.78533 0.00037 0.00794 -0.00711 0.00083 -0.78450 D7 1.34139 -0.00025 0.00827 -0.00949 -0.00123 1.34016 D8 3.00675 0.00001 -0.00003 0.00094 0.00092 3.00766 D9 0.01511 0.00008 0.00167 -0.00063 0.00104 0.01615 D10 -1.03713 -0.00006 0.00308 -0.00369 -0.00060 -1.03773 D11 1.04491 0.00007 0.00221 -0.00042 0.00179 1.04670 D12 3.10096 0.00019 0.00324 -0.00122 0.00202 3.10298 D13 1.91932 -0.00011 0.00086 -0.00148 -0.00062 1.91870 D14 -2.28183 0.00003 -0.00001 0.00179 0.00178 -2.28005 D15 -0.22578 0.00014 0.00102 0.00099 0.00200 -0.22377 D16 -0.02182 -0.00010 -0.00190 0.00062 -0.00128 -0.02310 D17 3.12693 0.00002 -0.00209 0.00346 0.00137 3.12830 D18 -2.99305 -0.00009 0.00015 -0.00148 -0.00133 -2.99438 D19 0.15571 0.00004 -0.00005 0.00136 0.00131 0.15702 D20 -0.00522 -0.00001 -0.00007 -0.00014 -0.00021 -0.00543 D21 3.12752 0.00000 -0.00284 0.00452 0.00168 3.12919 D22 0.00005 -0.00001 -0.00022 0.00014 -0.00008 -0.00003 D23 3.14124 0.00001 0.00078 -0.00075 0.00003 3.14127 D24 -0.00416 -0.00005 -0.00104 0.00053 -0.00051 -0.00467 D25 3.12802 -0.00003 -0.00094 0.00081 -0.00013 3.12789 D26 0.01775 0.00006 0.00114 -0.00026 0.00088 0.01863 D27 -3.13141 -0.00007 0.00135 -0.00326 -0.00191 -3.13332 D28 -0.00831 -0.00001 -0.00003 -0.00018 -0.00021 -0.00852 D29 -3.14027 -0.00003 -0.00013 -0.00047 -0.00060 -3.14087 D30 -0.94089 -0.00000 0.01678 -0.00663 0.01016 -0.93073 D31 1.22465 -0.00005 0.01431 -0.00376 0.01054 1.23519 D32 -3.01284 -0.00010 0.01463 -0.00453 0.01010 -3.00274 D33 -3.00221 -0.00008 0.01806 -0.00784 0.01022 -2.99199 D34 -0.83668 -0.00013 0.01559 -0.00498 0.01061 -0.82607 D35 1.20902 -0.00017 0.01590 -0.00574 0.01017 1.21918 D36 1.15394 0.00050 0.01750 -0.00459 0.01291 1.16686 D37 -2.96371 0.00045 0.01503 -0.00173 0.01330 -2.95041 D38 -0.91801 0.00040 0.01534 -0.00249 0.01286 -0.90515 D39 1.27220 0.00045 0.00845 0.00956 0.01801 1.29021 D40 -0.81415 0.00028 0.00789 0.00834 0.01623 -0.79792 D41 -2.91279 0.00022 0.00834 0.00694 0.01528 -2.89751 D42 -2.97037 -0.00005 0.00669 0.01007 0.01676 -2.95361 D43 1.22647 -0.00022 0.00612 0.00885 0.01497 1.24144 D44 -0.87217 -0.00028 0.00657 0.00746 0.01402 -0.85814 D45 -0.85549 0.00026 0.00747 0.00959 0.01706 -0.83843 D46 -2.94183 0.00009 0.00690 0.00837 0.01527 -2.92656 D47 1.24272 0.00003 0.00735 0.00697 0.01432 1.25704 D48 -3.06616 0.00022 0.01665 0.00873 0.02538 -3.04079 D49 0.07127 0.00008 0.01690 0.00323 0.02013 0.09140 D50 1.16340 0.00038 0.01745 0.00698 0.02443 1.18783 D51 -1.98235 0.00025 0.01770 0.00148 0.01918 -1.96317 D52 -0.95804 0.00029 0.01663 0.00891 0.02554 -0.93250 D53 2.17939 0.00016 0.01688 0.00341 0.02029 2.19969 D54 1.12360 -0.00011 -0.00250 0.00049 -0.00201 1.12159 D55 -0.97372 -0.00012 -0.00204 -0.00031 -0.00234 -0.97607 D56 -3.06954 -0.00012 -0.00297 0.00122 -0.00176 -3.07130 D57 -1.05800 0.00004 0.00022 -0.00245 -0.00222 -1.06022 D58 3.12786 0.00003 0.00069 -0.00324 -0.00255 3.12531 D59 1.03205 0.00004 -0.00025 -0.00172 -0.00197 1.03008 D60 -3.12527 0.00002 -0.00115 -0.00030 -0.00145 -3.12672 D61 1.06059 0.00001 -0.00069 -0.00109 -0.00178 1.05881 D62 -1.03522 0.00002 -0.00163 0.00043 -0.00120 -1.03642 D63 1.79258 -0.00002 0.00001 -0.00135 -0.00134 1.79125 D64 -1.33956 -0.00003 0.00297 -0.00632 -0.00335 -1.34291 D65 -2.32100 -0.00004 -0.00265 0.00203 -0.00063 -2.32162 D66 0.83005 -0.00005 0.00030 -0.00294 -0.00264 0.82741 D67 -0.23478 -0.00001 -0.00039 -0.00099 -0.00138 -0.23616 D68 2.91626 -0.00002 0.00257 -0.00596 -0.00339 2.91287 D69 0.00107 0.00013 0.00146 -0.00024 0.00122 0.00229 D70 3.13250 -0.00005 0.00038 -0.00270 -0.00232 3.13018 D71 -3.13655 0.00026 0.00122 0.00501 0.00623 -3.13032 D72 -0.00511 0.00008 0.00014 0.00255 0.00269 -0.00242 D73 -3.13573 0.00005 -0.00048 0.00277 0.00230 -3.13344 D74 0.01131 0.00015 0.00097 0.00315 0.00413 0.01543 D75 0.00197 -0.00008 -0.00024 -0.00239 -0.00263 -0.00066 D76 -3.13418 0.00002 0.00120 -0.00201 -0.00080 -3.13498 D77 3.13632 -0.00021 -0.00117 -0.00333 -0.00450 3.13182 D78 -0.00334 -0.00017 -0.00081 -0.00283 -0.00363 -0.00697 D79 0.00471 -0.00003 -0.00011 -0.00091 -0.00102 0.00369 D80 -3.13495 0.00001 0.00025 -0.00041 -0.00015 -3.13510 D81 0.00131 0.00003 0.00032 0.00064 0.00096 0.00226 D82 -3.14135 0.00005 0.00031 0.00097 0.00128 -3.14006 D83 3.13731 -0.00007 -0.00117 0.00026 -0.00090 3.13641 D84 -0.00534 -0.00005 -0.00118 0.00059 -0.00058 -0.00592 D85 0.00517 0.00002 0.00041 -0.00007 0.00034 0.00551 D86 3.13866 0.00003 0.00033 0.00018 0.00051 3.13918 D87 -3.13599 -0.00001 -0.00067 0.00088 0.00021 -3.13578 D88 -0.00249 0.00000 -0.00075 0.00114 0.00039 -0.00211 D89 -3.08632 -0.00004 0.00085 -0.00294 -0.00209 -3.08842 D90 0.05520 -0.00004 0.00135 -0.00352 -0.00216 0.05304 D91 0.05481 -0.00002 0.00198 -0.00394 -0.00196 0.05285 D92 -3.08685 -0.00001 0.00248 -0.00451 -0.00203 -3.08888 D93 3.14094 -0.00001 -0.00032 0.00042 0.00009 3.14103 D94 -0.00108 -0.00002 0.00019 -0.00103 -0.00084 -0.00192 D95 -0.00260 -0.00005 -0.00069 -0.00009 -0.00078 -0.00338 D96 3.13857 -0.00006 -0.00018 -0.00154 -0.00172 3.13685 D97 3.13938 0.00001 0.00022 -0.00030 -0.00008 3.13930 D98 -0.00178 0.00002 -0.00029 0.00116 0.00087 -0.00092 D99 -0.00118 -0.00001 0.00023 -0.00062 -0.00040 -0.00157 D100 3.14085 0.00000 -0.00028 0.00083 0.00055 3.14140 D101 -3.14034 0.00000 0.00036 -0.00043 -0.00007 -3.14040 D102 0.00624 -0.00000 0.00059 -0.00094 -0.00035 0.00589 D103 0.00133 -0.00000 -0.00014 0.00014 0.00000 0.00133 D104 -3.13528 -0.00001 0.00009 -0.00037 -0.00028 -3.13556 D105 3.14093 -0.00001 -0.00043 0.00051 0.00008 3.14101 D106 0.00083 -0.00000 0.00009 -0.00018 -0.00009 0.00074 D107 -0.00073 0.00000 0.00006 -0.00004 0.00001 -0.00072 D108 -3.14083 0.00001 0.00058 -0.00074 -0.00016 -3.14099 D109 -0.00106 0.00000 0.00012 -0.00013 -0.00001 -0.00108 D110 -3.14027 -0.00000 0.00007 -0.00015 -0.00008 -3.14035 D111 3.13560 0.00001 -0.00011 0.00038 0.00027 3.13587 D112 -0.00361 0.00000 -0.00015 0.00036 0.00021 -0.00341 D113 -0.00012 0.00000 0.00004 -0.00006 -0.00002 -0.00014 D114 -3.14126 0.00000 0.00019 -0.00022 -0.00003 -3.14129 D115 3.13996 -0.00001 -0.00050 0.00065 0.00016 3.14011 D116 -0.00118 -0.00000 -0.00035 0.00049 0.00014 -0.00104 D117 0.00019 -0.00000 -0.00002 0.00003 0.00001 0.00019 D118 -3.14035 -0.00000 -0.00018 0.00020 0.00002 -3.14033 D119 3.13942 0.00000 0.00003 0.00004 0.00007 3.13949 D120 -0.00112 0.00000 -0.00013 0.00022 0.00008 -0.00103 D121 0.00040 -0.00000 -0.00006 0.00007 0.00001 0.00041 D122 3.14093 0.00000 0.00010 -0.00011 -0.00000 3.14093 D123 3.14154 -0.00000 -0.00021 0.00023 0.00002 3.14156 D124 -0.00111 -0.00000 -0.00004 0.00005 0.00001 -0.00110 Item Value Threshold Converged? Maximum Force 0.000883 0.000002 NO RMS Force 0.000182 0.000001 NO Maximum Displacement 0.132115 0.000006 NO RMS Displacement 0.025709 0.000004 NO Predicted change in Energy=-3.977312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749258 -1.476088 2.592555 2 9 0 -3.554314 -0.983136 1.740738 3 9 0 -6.958635 -0.992288 -1.481679 4 8 0 -0.809265 0.368361 -1.224805 5 7 0 -2.235089 1.998033 0.838650 6 7 0 1.595403 -1.030558 0.202825 7 7 0 -2.022802 2.781665 -0.253572 8 7 0 -3.910344 3.419221 0.832868 9 7 0 8.776075 0.637728 -1.717686 10 6 0 -1.518793 -0.155254 -0.124607 11 6 0 -0.845289 -1.512677 0.243394 12 6 0 -1.405649 0.832042 1.059461 13 6 0 -2.986312 -0.391855 -0.485760 14 6 0 -0.757182 -2.425880 -0.974746 15 6 0 0.511104 -1.322384 0.857106 16 6 0 -3.937844 -0.793941 0.450991 17 6 0 -3.445853 -0.201017 -1.790937 18 6 0 2.682254 -0.903906 1.039513 19 6 0 -5.273862 -1.001924 0.151848 20 6 0 -4.775876 -0.399370 -2.145400 21 6 0 -3.368145 2.384708 1.455715 22 6 0 2.406541 -1.107725 2.372631 23 6 0 -5.669688 -0.797590 -1.162446 24 6 0 3.989527 -0.576560 0.467246 25 6 0 -3.056216 3.614272 -0.200896 26 6 0 5.142630 -0.497336 1.264152 27 6 0 4.106054 -0.333994 -0.910580 28 6 0 6.371258 -0.185571 0.709799 29 6 0 5.330700 -0.021893 -1.476121 30 6 0 6.476585 0.055600 -0.669826 31 6 0 7.739373 0.375370 -1.245432 32 1 0 -1.490779 -1.974205 0.999727 33 1 0 -0.362754 1.149963 1.150169 34 1 0 -1.719895 0.379909 2.001315 35 1 0 -0.104839 -1.984122 -1.729184 36 1 0 -1.745575 -2.580421 -1.415113 37 1 0 -0.349999 -3.399529 -0.693468 38 1 0 -1.046126 1.310640 -1.293656 39 1 0 -2.723190 0.105864 -2.539534 40 1 0 -5.976859 -1.308653 0.916155 41 1 0 -5.121982 -0.249861 -3.161465 42 1 0 -3.740876 1.892496 2.343697 43 1 0 3.078917 -1.067863 3.217905 44 1 0 -3.185072 4.394494 -0.937824 45 1 0 5.081049 -0.685951 2.331760 46 1 0 3.215505 -0.394501 -1.526587 47 1 0 7.256829 -0.127882 1.333916 48 1 0 5.411639 0.164389 -2.542034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414672 0.000000 3 F 8.731842 4.687585 0.000000 4 O 4.516992 4.261019 6.303341 0.000000 5 N 4.904286 3.382527 6.052919 2.991095 0.000000 6 N 2.573959 5.374664 8.718405 3.126904 4.924358 7 N 5.823506 4.527309 6.333516 2.870540 1.360917 8 N 6.983728 4.509073 5.840430 4.812324 2.196882 9 N 9.352870 12.908384 15.820675 9.601783 11.385561 10 C 3.777781 2.882403 5.668700 1.409978 2.465276 11 C 2.839450 3.140266 6.373357 2.386464 3.822428 12 C 3.510195 2.894093 6.373479 2.405939 1.447847 13 C 4.960450 2.372663 4.139049 2.421497 2.833718 14 C 3.987117 4.156838 6.385153 2.805890 5.004359 15 C 1.758444 4.174148 7.834276 2.989371 4.308953 16 C 5.198130 1.358800 3.591620 3.734601 3.293140 17 C 6.199981 3.618867 3.614054 2.756138 3.635450 18 C 2.544760 6.276367 9.965489 4.351609 5.713305 19 C 6.516124 2.341318 2.346692 4.868827 4.324995 20 C 7.357625 4.115223 2.357226 4.143779 4.594311 21 C 5.757705 3.385007 5.737944 4.218852 1.346887 22 C 1.711912 5.995549 10.127960 5.045967 5.791680 23 C 7.467481 3.596903 1.342089 4.998704 4.859667 24 C 3.978119 7.661372 11.128045 5.175357 6.746281 25 C 6.942390 5.015397 6.171683 4.078372 2.089769 26 C 4.693008 8.723530 12.418744 6.509178 7.799914 27 C 4.984416 8.132165 11.098957 4.975178 6.979129 28 C 6.067709 10.010791 13.532902 7.457174 8.879974 29 C 6.297492 9.498192 12.327590 6.157486 8.165747 30 C 6.766939 10.368642 13.500456 7.313647 9.052171 31 C 8.186559 11.760533 14.763393 8.548666 10.318252 32 H 2.793383 2.406137 6.084324 3.301608 4.044579 33 H 3.195808 3.883933 7.417648 2.539837 2.078919 34 H 3.144997 2.300192 6.438833 3.352198 2.058043 35 H 4.434524 4.994118 6.929612 2.506948 5.195121 36 H 4.848210 3.972688 5.450009 3.099711 5.126530 37 H 3.963071 4.693820 7.077440 3.832784 5.919004 38 H 5.108022 4.556310 6.347960 0.974029 2.536310 39 H 6.395218 4.494154 4.501554 2.336777 3.902649 40 H 6.933903 2.579656 2.610283 5.839530 4.994099 41 H 8.311669 5.198737 2.597340 4.767848 5.421079 42 H 5.618772 2.944084 5.771435 4.863284 2.131596 43 H 2.446430 6.796246 11.083513 6.076049 6.580215 44 H 7.899764 6.019131 6.599468 4.683649 3.130712 45 H 4.410980 8.660665 12.632900 6.961072 7.934672 46 H 4.921334 7.540050 10.191786 4.107530 6.405274 47 H 6.763897 10.852547 14.517376 8.476744 9.739677 48 H 7.126918 10.002363 12.469400 6.362102 8.559423 6 7 8 9 10 6 N 0.000000 7 N 5.275676 0.000000 8 N 7.107091 2.269283 0.000000 9 N 7.617978 11.106567 13.235832 0.000000 10 C 3.251398 2.982642 4.406036 10.447537 0.000000 11 C 2.488185 4.480501 5.836580 10.051901 1.559368 12 C 3.634477 2.430219 3.608094 10.555463 1.545824 13 C 4.676986 3.324679 4.137260 11.871454 1.529713 14 C 2.977961 5.407440 6.882957 10.040948 2.541363 15 C 1.299596 4.949495 6.483256 8.875885 2.538982 16 C 5.543862 4.116887 4.230523 12.976770 2.567302 17 C 5.484295 3.644854 4.495134 12.250893 2.548002 18 C 1.377437 6.114986 7.886349 6.863922 4.423172 19 C 6.869514 5.004929 4.676484 14.268299 3.859252 20 C 6.819513 4.612745 4.919438 13.598304 3.840806 21 C 6.153909 2.211151 1.323683 12.672983 3.516949 22 C 2.317749 6.453168 7.922573 7.768414 4.748857 23 C 7.395931 5.190077 4.985787 14.527508 4.326619 24 C 2.451094 6.924258 8.860469 5.399950 5.556022 25 C 6.585970 1.328140 1.355082 12.294860 4.071710 26 C 3.740797 8.024883 9.873286 4.835457 6.813240 27 C 2.833415 6.906653 9.021578 4.837846 5.682306 28 C 4.876456 8.955044 10.895918 3.514775 7.934107 29 C 4.217666 7.964204 10.127665 3.516256 6.982831 30 C 5.076140 8.935562 11.020905 2.593171 8.016720 31 C 6.467028 10.103173 12.218850 1.169019 9.340849 32 H 3.324160 4.946930 5.913645 10.936855 2.138573 33 H 3.080018 2.718216 4.223223 9.591933 2.159877 34 H 4.026809 3.308278 3.924380 11.138349 2.201451 35 H 2.744588 5.344973 7.088166 9.259851 2.814017 36 H 4.022677 5.493451 6.762792 11.006959 2.756496 37 H 3.193736 6.418639 7.842264 10.031634 3.494996 38 H 3.833841 2.049289 4.143907 9.854351 1.933633 39 H 5.240442 3.588325 4.874502 11.540858 2.711205 40 H 7.610869 5.808058 5.160448 15.112067 4.721003 41 H 7.553224 5.220240 5.557421 14.001010 4.713218 42 H 6.450074 3.238550 2.154580 13.219052 3.901725 43 H 3.360494 7.273071 8.641303 7.728306 5.757098 44 H 7.320193 2.102449 2.147679 12.561469 4.913046 45 H 4.098884 8.317031 9.997213 5.639446 7.062103 46 H 2.453602 6.256873 8.419575 5.658794 4.943315 47 H 5.843452 9.853788 11.727692 3.493787 8.896043 48 H 4.850341 8.207198 10.434714 3.496145 7.346905 11 12 13 14 15 11 C 0.000000 12 C 2.545128 0.000000 13 C 2.524260 2.526683 0.000000 14 C 1.524981 3.895197 3.057022 0.000000 15 C 1.500885 2.890751 3.860192 2.486349 0.000000 16 C 3.181757 3.070191 1.394485 3.848709 4.498591 17 C 3.552730 3.654369 1.396813 3.584011 4.891534 18 C 3.667147 4.441269 5.892478 4.266540 2.218624 19 C 4.458869 4.376102 2.451860 4.867983 5.836601 20 C 4.732368 4.811023 2.440697 4.650491 6.149727 21 C 4.798348 2.533610 3.409461 5.988825 5.399022 22 C 3.907945 4.474361 6.145383 4.790784 2.436305 23 C 5.075683 5.076869 2.796969 5.178733 6.523510 24 C 4.929693 5.607388 7.043058 5.294391 3.578781 25 C 5.601000 3.471840 4.016850 6.509058 6.181885 26 C 6.158575 6.684991 8.315829 6.598465 4.722016 27 C 5.218884 5.968213 7.105313 5.294447 4.126172 28 C 7.352367 7.850993 9.435890 7.659722 5.971219 29 C 6.581946 7.248226 8.383936 6.564514 5.510330 30 C 7.543428 8.106967 9.475258 7.653634 6.310098 31 C 8.915030 9.442061 10.779891 8.950516 7.716924 32 H 1.096223 2.808174 2.635740 2.154232 2.110153 33 H 2.853898 1.094043 3.454927 4.178215 2.638562 34 H 2.727105 1.090993 2.895682 4.201928 3.030572 35 H 2.159072 4.171262 3.519134 1.090816 2.739740 36 H 2.168233 4.228944 2.681967 1.093035 3.440673 37 H 2.164077 4.700356 4.004921 1.092203 2.731356 38 H 3.220866 2.428059 2.704719 3.761219 3.739459 39 H 3.727047 3.900771 2.129541 3.566998 4.902827 40 H 5.179502 5.049661 3.427719 5.662926 6.488246 41 H 5.610514 5.726942 3.426463 5.344929 7.002204 42 H 4.938715 2.868294 3.713954 6.209900 5.533962 43 H 4.944186 5.327275 7.138706 5.842790 3.497402 44 H 6.462549 4.454947 4.811757 7.239718 7.040325 45 H 6.337683 6.782352 8.550276 6.931470 4.843971 46 H 4.568720 5.435726 6.288550 4.495917 3.722465 47 H 8.291635 8.719822 10.406865 8.650728 6.867241 48 H 7.051263 7.738988 8.663905 6.871699 6.146535 16 17 18 19 20 16 C 0.000000 17 C 2.370623 0.000000 18 C 6.647116 6.786693 0.000000 19 C 1.384806 2.785225 8.006082 0.000000 20 C 2.756670 1.390665 8.125388 2.426604 0.000000 21 C 3.381988 4.151236 6.898953 4.098916 4.764539 22 C 6.636444 7.239333 1.376504 7.995729 8.514781 23 C 2.366955 2.386701 8.637990 1.387731 1.386967 24 C 7.930368 7.779801 1.464106 9.278512 9.148202 25 C 4.542529 4.151684 7.408279 5.133386 4.779921 26 C 9.121635 9.120495 2.503840 10.487857 10.488633 27 C 8.171274 7.604210 2.480900 9.463494 8.967593 28 C 10.330280 10.130627 3.772727 11.687026 11.508973 29 C 9.498196 8.784025 3.757742 10.773462 10.135744 30 C 10.508962 9.988870 4.270766 11.826518 11.357914 31 C 11.857595 11.213345 5.694908 13.160305 12.571461 32 H 2.771690 3.841136 4.308286 3.996993 4.812878 33 H 4.129029 4.469983 3.674602 5.454012 5.721613 34 H 2.949700 4.206850 4.685314 4.238004 5.209755 35 H 4.567453 3.787566 4.074363 5.587647 4.950077 36 H 3.388200 2.948518 5.333063 4.170831 3.804343 37 H 4.579466 4.584674 4.292541 5.541434 5.540528 38 H 3.979333 2.879425 4.924298 5.031023 4.190542 39 H 3.350862 1.084812 6.561101 3.869969 2.150377 40 H 2.153808 3.867970 8.669445 1.082799 3.412078 41 H 3.840318 2.165673 8.887187 3.400986 1.083757 42 H 3.292124 4.643817 7.125824 3.941056 5.145471 43 H 7.547569 8.271188 2.220274 8.897977 9.534658 44 H 5.423590 4.681296 8.149137 5.888273 5.193268 45 H 9.213544 9.483663 2.733427 10.586598 10.829869 46 H 7.432414 6.669409 2.669966 8.674991 8.015306 47 H 11.249173 11.149774 4.649260 12.616634 12.528581 48 H 9.863540 8.896788 4.627988 11.081391 10.210808 21 22 23 24 25 21 C 0.000000 22 C 6.810641 0.000000 23 C 4.720052 8.821476 0.000000 24 C 7.992592 2.533470 9.798224 0.000000 25 C 2.086502 7.665639 5.217216 8.225083 0.000000 26 C 8.987557 3.014545 11.085340 1.403917 9.288314 27 C 8.297852 3.777099 9.789969 1.403859 8.209176 28 C 10.100431 4.397085 12.200994 2.425767 10.205168 29 C 9.489853 4.954052 11.032164 2.425505 9.229749 30 C 10.337378 5.212977 12.186163 2.806781 10.186184 31 C 11.606490 6.612795 13.460522 4.230932 11.319289 32 H 4.767868 4.221937 4.850021 5.680730 5.926481 33 H 3.263485 3.776316 6.107757 4.731767 3.892677 34 H 2.652100 4.402091 5.195840 5.988798 4.134803 35 H 6.315016 4.888761 5.718094 4.854829 6.510630 36 H 5.960445 5.809983 4.317521 6.360042 6.447195 37 H 6.869177 4.717185 5.940464 5.305459 7.533899 38 H 3.755588 5.586686 5.083225 5.658630 3.246738 39 H 4.644472 7.205297 3.375567 7.386948 4.229546 40 H 4.553837 8.511351 2.162434 10.003316 5.832080 41 H 5.597790 9.383006 2.143844 9.812944 5.288089 42 H 1.081532 6.840534 4.821818 8.329252 3.147734 43 H 7.522645 1.080818 9.787677 2.938829 8.440999 44 H 3.130780 8.514674 5.760340 8.840841 1.080931 45 H 9.032458 2.707869 11.304879 2.163284 9.545751 46 H 7.743551 4.045617 8.901783 2.146538 7.560569 47 H 10.918701 5.056116 13.182381 3.409940 11.077828 48 H 9.899315 5.899392 11.208232 3.409865 9.438601 26 27 28 29 30 26 C 0.000000 27 C 2.414670 0.000000 28 C 1.383485 2.789051 0.000000 29 C 2.787564 1.384558 2.426478 0.000000 30 C 2.413596 2.414367 1.404500 1.403271 0.000000 31 C 3.715199 3.717033 2.451392 2.452089 1.424152 32 H 6.800969 6.137108 8.068141 7.514913 8.389661 33 H 5.747682 5.139947 6.879281 6.378563 7.161465 34 H 6.957530 6.552135 8.213072 7.871779 8.626845 35 H 6.221457 4.596156 7.150052 5.784416 6.971215 36 H 7.678872 6.288287 8.725453 7.524856 8.666486 37 H 6.513369 5.413044 7.581159 6.655172 7.651191 38 H 6.936272 5.421856 7.827520 6.517119 7.652155 39 H 8.758026 7.034596 9.661888 8.124796 9.387982 40 H 11.154478 10.293302 12.400803 11.629258 12.627937 41 H 11.180769 9.498958 12.127876 10.590133 11.867111 42 H 9.262472 8.781906 10.451949 10.027431 10.809811 43 H 2.898545 4.317171 4.231849 5.310222 5.284011 44 H 9.906025 8.690216 10.724510 9.607946 10.594595 45 H 1.085888 3.404006 2.132083 3.873403 3.392187 46 H 3.393024 1.084529 3.873481 2.148356 3.401658 47 H 2.147370 3.873968 1.084936 3.408447 2.158107 48 H 3.872635 2.148158 3.408484 1.085092 2.156644 31 32 33 34 35 31 C 0.000000 32 H 9.785548 0.000000 33 H 8.484302 3.324981 0.000000 34 H 10.000957 2.568565 1.777432 0.000000 35 H 8.205661 3.060700 4.263763 4.702518 0.000000 36 H 9.936284 2.502773 4.733775 4.520641 1.773762 37 H 8.943851 2.489947 4.908872 4.839692 1.770929 38 H 8.835273 4.030823 2.542655 3.489565 3.454151 39 H 10.545737 4.286245 4.502856 4.658435 3.446806 40 H 13.987260 4.535952 6.133329 4.706438 6.475701 41 H 13.018316 5.785717 6.572666 6.214910 5.498255 42 H 12.123516 4.671250 3.658903 2.547452 6.696066 43 H 6.612424 5.159834 4.586871 5.157978 5.953950 44 H 11.644376 6.869139 4.780395 5.186731 7.127470 45 H 4.581418 6.828091 5.865299 6.891886 6.713415 46 H 4.597514 5.570174 4.728037 6.115879 3.686817 47 H 2.671919 8.946576 7.728176 9.015811 8.186718 48 H 2.672833 8.047424 6.924401 8.458561 5.975646 36 37 38 39 40 36 H 0.000000 37 H 1.771819 0.000000 38 H 3.955292 4.799011 0.000000 39 H 3.071837 4.618201 2.411689 0.000000 40 H 4.995595 6.214837 6.004673 4.952677 0.000000 41 H 4.458854 6.227619 4.747260 2.503506 4.298702 42 H 6.173886 6.980540 4.564052 5.298461 4.157506 43 H 6.857727 5.700260 6.559531 8.257735 9.346824 44 H 7.137885 8.297237 3.769863 4.601213 6.614923 45 H 8.014416 6.783199 7.394071 9.233776 11.165529 46 H 5.422452 4.736781 4.596005 6.045207 9.555220 47 H 9.727044 8.525127 8.826808 10.707896 13.292827 48 H 7.747880 7.022477 6.676456 8.135040 11.992782 41 42 43 44 45 41 H 0.000000 42 H 6.066627 0.000000 43 H 10.422103 7.485823 0.000000 44 H 5.501476 4.163807 9.292201 0.000000 45 H 11.596014 9.191022 2.222531 10.238646 0.000000 46 H 8.497496 8.282553 4.793984 8.015517 4.295584 47 H 13.170356 11.227248 4.678453 11.603706 2.457875 48 H 10.559946 10.517854 6.335372 9.714459 4.958451 46 47 48 46 H 0.000000 47 H 4.958413 0.000000 48 H 2.483243 4.302690 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936291 0.0608202 0.0595103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4172901697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= -0.002164 0.003822 0.003189 Rot= 1.000000 -0.000123 -0.000054 0.000270 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2209. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 486 433. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2209. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3351 2947. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27988829 A.U. after 10 cycles NFock= 10 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 -0.000149754 -0.000010520 -0.000033612 2 9 -0.000113597 -0.000268072 0.000043094 3 9 0.000002290 -0.000024637 0.000003036 4 8 -0.000037604 0.000121318 0.000061269 5 7 0.000239300 0.000511882 -0.000273671 6 7 0.000176775 0.000049706 0.000028539 7 7 0.000559673 -0.000563361 -0.000268642 8 7 -0.000385783 0.000123207 0.000224980 9 7 -0.000087232 -0.000025931 0.000054482 10 6 -0.000116988 -0.000093184 0.000191537 11 6 0.000031161 0.000275544 -0.000366629 12 6 0.000117963 0.000130060 -0.000011560 13 6 0.000011588 0.000077104 -0.000299162 14 6 0.000050006 0.000114430 0.000046961 15 6 0.000197075 0.000013459 0.000151662 16 6 -0.000012107 -0.000030048 -0.000113572 17 6 0.000201607 -0.000152135 0.000253825 18 6 -0.000125892 0.000010948 -0.000241126 19 6 -0.000064412 -0.000005096 -0.000083984 20 6 -0.000113023 -0.000033010 0.000069615 21 6 -0.000036037 0.000575861 -0.000488048 22 6 -0.000072833 -0.000050364 0.000038781 23 6 0.000039132 0.000062377 -0.000014299 24 6 -0.000024298 0.000007074 -0.000168274 25 6 -0.000032550 -0.000696649 0.000813672 26 6 -0.000119684 0.000033207 -0.000187461 27 6 -0.000140792 -0.000114154 0.000368186 28 6 -0.000107073 0.000011294 -0.000233940 29 6 0.000148720 -0.000007374 0.000229012 30 6 0.000019242 -0.000013955 0.000079533 31 6 0.000290993 0.000090338 -0.000140925 32 1 -0.000157099 -0.000059957 0.000123186 33 1 0.000031237 -0.000028863 -0.000058733 34 1 0.000102737 0.000085666 -0.000015168 35 1 0.000000132 0.000035386 0.000024833 36 1 -0.000049002 0.000013851 -0.000004119 37 1 0.000036983 -0.000024314 -0.000011014 38 1 -0.000168103 -0.000212332 0.000138771 39 1 0.000084617 0.000030582 -0.000013379 40 1 0.000001413 0.000014067 -0.000034476 41 1 0.000003073 0.000007792 0.000045758 42 1 -0.000110721 0.000038202 -0.000022063 43 1 -0.000042525 0.000002215 -0.000021199 44 1 -0.000019300 -0.000026866 0.000068246 45 1 -0.000027071 -0.000007873 0.000049551 46 1 -0.000127300 -0.000013242 0.000023424 47 1 0.000041965 0.000016951 -0.000062542 48 1 0.000053097 0.000009415 0.000035645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813672 RMS 0.000180363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000720206 RMS 0.000172900 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.43D-05 DEPred=-3.98D-05 R= 6.12D-01 TightC=F SS= 1.41D+00 RLast= 8.24D-02 DXNew= 2.5227D-01 2.4712D-01 Trust test= 6.12D-01 RLast= 8.24D-02 DXMaxT set to 2.47D-01 ITU= 1 -1 0 Eigenvalues --- 0.00255 0.00263 0.00437 0.00678 0.00754 Eigenvalues --- 0.01067 0.01192 0.01261 0.01418 0.01604 Eigenvalues --- 0.01672 0.01719 0.01758 0.01759 0.01801 Eigenvalues --- 0.01953 0.02044 0.02046 0.02121 0.02129 Eigenvalues --- 0.02148 0.02164 0.02172 0.02173 0.02186 Eigenvalues --- 0.02208 0.02211 0.02215 0.02229 0.02235 Eigenvalues --- 0.02256 0.02260 0.02271 0.02334 0.02407 Eigenvalues --- 0.02456 0.02510 0.02520 0.03869 0.04599 Eigenvalues --- 0.04856 0.05376 0.05485 0.05674 0.05700 Eigenvalues --- 0.05826 0.06407 0.07100 0.09233 0.12498 Eigenvalues --- 0.13967 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16194 0.16851 Eigenvalues --- 0.16949 0.18229 0.19304 0.21372 0.22013 Eigenvalues --- 0.22310 0.22549 0.23281 0.23625 0.23820 Eigenvalues --- 0.23881 0.24497 0.24646 0.24696 0.24867 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26229 0.27100 0.28717 0.28919 0.29448 Eigenvalues --- 0.29818 0.31252 0.32504 0.33242 0.34135 Eigenvalues --- 0.34318 0.34451 0.34553 0.34720 0.34880 Eigenvalues --- 0.35197 0.35351 0.35378 0.35420 0.35460 Eigenvalues --- 0.35561 0.35666 0.35757 0.35896 0.35925 Eigenvalues --- 0.36515 0.38581 0.41410 0.41677 0.42215 Eigenvalues --- 0.42689 0.43033 0.43998 0.45018 0.45395 Eigenvalues --- 0.46638 0.46679 0.46882 0.47083 0.47275 Eigenvalues --- 0.47585 0.47995 0.48377 0.49203 0.51049 Eigenvalues --- 0.52327 0.52713 0.54575 0.55189 0.58723 Eigenvalues --- 0.60855 0.64106 1.22088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.41479852D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37579 0.35241 0.27180 Iteration 1 RMS(Cart)= 0.01387718 RMS(Int)= 0.00003104 Iteration 2 RMS(Cart)= 0.00006633 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32298 -0.00012 0.00080 -0.00121 -0.00042 3.32256 R2 3.23505 0.00003 0.00076 -0.00089 -0.00013 3.23491 R3 2.56776 0.00005 0.00063 -0.00076 -0.00013 2.56763 R4 2.53618 0.00000 -0.00116 0.00146 0.00030 2.53648 R5 2.66447 -0.00029 -0.00101 0.00086 -0.00015 2.66432 R6 1.84065 -0.00018 -0.00004 -0.00009 -0.00012 1.84053 R7 2.57176 -0.00062 -0.00039 -0.00014 -0.00053 2.57123 R8 2.73603 -0.00015 -0.00056 0.00059 0.00003 2.73607 R9 2.54525 0.00028 0.00081 -0.00070 0.00011 2.54535 R10 2.45588 -0.00009 -0.00086 0.00099 0.00013 2.45602 R11 2.60298 -0.00035 -0.00064 0.00040 -0.00024 2.60274 R12 2.50982 0.00016 0.00026 -0.00016 0.00010 2.50992 R13 2.50140 -0.00053 -0.00116 0.00094 -0.00022 2.50118 R14 2.56073 -0.00014 -0.00056 0.00048 -0.00008 2.56066 R15 2.20913 -0.00010 -0.00020 0.00020 0.00001 2.20913 R16 2.94678 -0.00044 0.00007 -0.00104 -0.00097 2.94581 R17 2.92118 0.00009 0.00017 -0.00026 -0.00010 2.92109 R18 2.89074 0.00004 -0.00005 0.00014 0.00009 2.89083 R19 2.88180 -0.00014 -0.00018 0.00002 -0.00016 2.88163 R20 2.83626 -0.00011 -0.00026 0.00011 -0.00016 2.83610 R21 2.07156 0.00020 0.00062 -0.00056 0.00006 2.07162 R22 2.06744 0.00002 0.00017 -0.00018 -0.00001 2.06743 R23 2.06168 -0.00008 0.00010 -0.00013 -0.00003 2.06165 R24 2.63519 0.00020 -0.00021 0.00048 0.00027 2.63546 R25 2.63959 -0.00030 -0.00028 0.00004 -0.00024 2.63936 R26 2.06134 -0.00001 -0.00015 0.00021 0.00006 2.06141 R27 2.06554 0.00004 0.00012 -0.00011 0.00001 2.06555 R28 2.06397 0.00003 0.00007 -0.00003 0.00004 2.06400 R29 2.61690 0.00007 -0.00006 0.00016 0.00010 2.61700 R30 2.62798 0.00006 -0.00016 0.00026 0.00011 2.62808 R31 2.05000 0.00007 0.00016 -0.00013 0.00003 2.05003 R32 2.60122 0.00013 0.00005 0.00008 0.00013 2.60135 R33 2.76676 -0.00008 -0.00007 -0.00005 -0.00012 2.76664 R34 2.62243 -0.00013 0.00011 -0.00029 -0.00018 2.62225 R35 2.04619 -0.00003 -0.00001 -0.00003 -0.00004 2.04615 R36 2.62099 -0.00015 0.00004 -0.00023 -0.00019 2.62080 R37 2.04800 -0.00005 0.00001 -0.00008 -0.00007 2.04793 R38 2.04380 -0.00000 0.00021 -0.00027 -0.00006 2.04374 R39 2.04245 -0.00004 0.00000 -0.00007 -0.00006 2.04238 R40 2.65302 -0.00013 -0.00050 0.00048 -0.00002 2.65299 R41 2.65291 -0.00040 -0.00042 0.00002 -0.00040 2.65251 R42 2.04266 -0.00006 0.00001 -0.00012 -0.00011 2.04255 R43 2.61441 0.00014 0.00006 0.00009 0.00015 2.61456 R44 2.05203 0.00005 0.00034 -0.00035 -0.00001 2.05202 R45 2.61644 0.00021 0.00011 0.00011 0.00022 2.61666 R46 2.04946 0.00009 0.00019 -0.00009 0.00010 2.04956 R47 2.65412 -0.00022 -0.00036 0.00017 -0.00018 2.65394 R48 2.05023 -0.00000 0.00014 -0.00019 -0.00004 2.05019 R49 2.65180 -0.00012 -0.00027 0.00019 -0.00008 2.65172 R50 2.05053 -0.00003 0.00014 -0.00022 -0.00008 2.05044 R51 2.69126 0.00023 0.00057 -0.00041 0.00016 2.69142 A1 1.55631 -0.00017 -0.00066 0.00051 -0.00015 1.55617 A2 1.86716 -0.00042 -0.00023 -0.00096 -0.00118 1.86598 A3 2.09065 -0.00058 -0.00062 -0.00026 -0.00088 2.08977 A4 1.91092 0.00021 -0.00026 0.00058 0.00032 1.91124 A5 2.26954 0.00036 0.00075 -0.00044 0.00031 2.26985 A6 1.95321 -0.00004 0.00052 -0.00084 -0.00032 1.95289 A7 1.78009 -0.00059 -0.00063 -0.00054 -0.00117 1.77892 A8 1.78572 -0.00059 -0.00057 -0.00088 -0.00145 1.78427 A9 1.86510 0.00019 0.00014 -0.00106 -0.00091 1.86418 A10 1.90040 -0.00038 -0.00070 -0.00081 -0.00151 1.89889 A11 1.93476 -0.00018 -0.00073 0.00026 -0.00047 1.93428 A12 1.92154 0.00001 0.00044 0.00012 0.00056 1.92209 A13 1.91285 -0.00025 -0.00110 0.00190 0.00080 1.91365 A14 1.92820 0.00060 0.00189 -0.00044 0.00145 1.92965 A15 1.93662 -0.00002 -0.00084 0.00076 -0.00008 1.93655 A16 1.95677 -0.00007 -0.00037 -0.00020 -0.00057 1.95620 A17 1.84938 0.00001 0.00005 0.00024 0.00028 1.84967 A18 1.92873 0.00001 -0.00032 0.00016 -0.00016 1.92857 A19 1.91031 0.00003 0.00111 -0.00077 0.00034 1.91065 A20 1.87906 0.00003 0.00048 -0.00025 0.00023 1.87929 A21 1.93435 -0.00026 0.00036 -0.00109 -0.00073 1.93362 A22 1.90151 -0.00002 -0.00002 -0.00076 -0.00078 1.90073 A23 1.87591 0.00019 0.00074 0.00027 0.00101 1.87691 A24 1.89534 -0.00008 -0.00169 0.00110 -0.00059 1.89475 A25 1.95573 0.00022 0.00070 0.00027 0.00097 1.95670 A26 1.90014 -0.00005 -0.00008 0.00018 0.00010 1.90024 A27 2.14196 0.00066 0.00125 -0.00060 0.00065 2.14261 A28 2.11191 -0.00058 -0.00116 0.00064 -0.00052 2.11139 A29 2.02928 -0.00008 -0.00008 -0.00005 -0.00013 2.02915 A30 1.92251 -0.00006 -0.00154 0.00172 0.00017 1.92268 A31 1.93290 -0.00003 0.00008 -0.00016 -0.00008 1.93282 A32 1.92800 0.00003 0.00037 -0.00031 0.00005 1.92805 A33 1.89588 0.00004 0.00044 -0.00052 -0.00008 1.89581 A34 1.89250 0.00001 0.00031 -0.00042 -0.00010 1.89240 A35 1.89108 0.00002 0.00039 -0.00036 0.00003 1.89111 A36 1.98613 0.00019 0.00016 0.00020 0.00036 1.98649 A37 2.11165 -0.00001 0.00038 -0.00055 -0.00017 2.11147 A38 2.18539 -0.00018 -0.00055 0.00036 -0.00019 2.18520 A39 2.07735 0.00026 0.00022 0.00016 0.00038 2.07772 A40 2.04479 -0.00021 -0.00016 -0.00018 -0.00033 2.04446 A41 2.16097 -0.00005 -0.00005 0.00001 -0.00004 2.16094 A42 2.13332 0.00009 0.00001 0.00012 0.00013 2.13346 A43 2.05362 -0.00010 -0.00138 0.00160 0.00022 2.05384 A44 2.09621 0.00001 0.00137 -0.00172 -0.00035 2.09586 A45 2.00052 -0.00001 -0.00030 0.00036 0.00006 2.00058 A46 2.08020 -0.00025 -0.00091 0.00058 -0.00033 2.07987 A47 2.20247 0.00026 0.00122 -0.00095 0.00027 2.20274 A48 2.04615 0.00005 0.00041 -0.00041 -0.00000 2.04615 A49 2.11348 -0.00000 0.00008 -0.00009 -0.00000 2.11347 A50 2.12355 -0.00004 -0.00050 0.00050 0.00000 2.12356 A51 2.06763 0.00004 0.00043 -0.00048 -0.00005 2.06758 A52 2.12318 -0.00001 0.00036 -0.00045 -0.00009 2.12310 A53 2.09237 -0.00003 -0.00079 0.00092 0.00013 2.09250 A54 1.93198 0.00026 0.00055 0.00010 0.00065 1.93263 A55 2.13580 -0.00001 -0.00034 0.00045 0.00012 2.13591 A56 2.21536 -0.00024 -0.00020 -0.00058 -0.00077 2.21459 A57 1.92857 0.00003 0.00029 -0.00024 0.00005 1.92861 A58 2.10565 -0.00003 0.00024 -0.00043 -0.00019 2.10546 A59 2.24894 0.00000 -0.00053 0.00067 0.00014 2.24909 A60 2.06901 0.00000 0.00031 -0.00038 -0.00007 2.06894 A61 2.08518 0.00004 0.00042 -0.00043 -0.00001 2.08517 A62 2.12900 -0.00004 -0.00073 0.00081 0.00008 2.12908 A63 2.12247 0.00027 0.00091 -0.00051 0.00040 2.12287 A64 2.09020 -0.00020 -0.00084 0.00061 -0.00023 2.08997 A65 2.07051 -0.00007 -0.00007 -0.00010 -0.00017 2.07035 A66 2.01580 0.00072 0.00090 0.00071 0.00161 2.01742 A67 2.11556 -0.00032 -0.00030 -0.00040 -0.00071 2.11485 A68 2.15179 -0.00040 -0.00060 -0.00031 -0.00091 2.15088 A69 2.11143 0.00005 0.00008 0.00001 0.00009 2.11152 A70 2.09635 -0.00005 -0.00047 0.00046 -0.00001 2.09634 A71 2.07539 -0.00000 0.00039 -0.00046 -0.00008 2.07532 A72 2.10977 0.00001 -0.00041 0.00051 0.00010 2.10987 A73 2.07107 -0.00010 -0.00109 0.00104 -0.00005 2.07102 A74 2.10235 0.00009 0.00150 -0.00155 -0.00005 2.10230 A75 2.09311 0.00010 0.00051 -0.00041 0.00010 2.09321 A76 2.10175 0.00003 0.00052 -0.00048 0.00004 2.10179 A77 2.08832 -0.00013 -0.00103 0.00090 -0.00014 2.08818 A78 2.09442 0.00015 0.00094 -0.00082 0.00012 2.09454 A79 2.10124 -0.00002 0.00016 -0.00019 -0.00003 2.10121 A80 2.08752 -0.00013 -0.00111 0.00101 -0.00009 2.08743 A81 2.08712 -0.00023 -0.00105 0.00081 -0.00024 2.08688 A82 2.09678 0.00011 0.00037 -0.00022 0.00014 2.09693 A83 2.09928 0.00012 0.00069 -0.00059 0.00010 2.09938 A84 3.14135 -0.00002 -0.00033 0.00002 -0.00031 3.14104 A85 3.14171 0.00001 0.00013 -0.00006 0.00007 3.14178 D1 0.00725 0.00000 -0.00010 0.00025 0.00014 0.00740 D2 -3.12770 0.00003 0.00218 -0.00154 0.00063 -3.12707 D3 -0.00685 -0.00000 0.00007 -0.00029 -0.00021 -0.00706 D4 -3.14127 -0.00001 0.00021 -0.00062 -0.00041 3.14150 D5 -2.85954 -0.00012 0.00271 -0.00345 -0.00074 -2.86028 D6 -0.78450 -0.00021 0.00294 -0.00433 -0.00139 -0.78590 D7 1.34016 0.00017 0.00436 -0.00525 -0.00088 1.33928 D8 3.00766 0.00002 -0.00058 0.00038 -0.00021 3.00745 D9 0.01615 0.00003 0.00008 0.00117 0.00125 0.01740 D10 -1.03773 0.00024 0.00172 0.00273 0.00445 -1.03328 D11 1.04670 -0.00003 -0.00016 0.00295 0.00279 1.04949 D12 3.10298 0.00000 0.00015 0.00290 0.00305 3.10603 D13 1.91870 0.00020 0.00076 0.00186 0.00262 1.92132 D14 -2.28005 -0.00008 -0.00112 0.00207 0.00096 -2.27909 D15 -0.22377 -0.00004 -0.00081 0.00202 0.00121 -0.22256 D16 -0.02310 -0.00004 -0.00003 -0.00131 -0.00134 -0.02444 D17 3.12830 -0.00007 -0.00176 0.00100 -0.00077 3.12753 D18 -2.99438 0.00007 0.00090 -0.00044 0.00045 -2.99393 D19 0.15702 0.00004 -0.00084 0.00186 0.00102 0.15804 D20 -0.00543 -0.00001 0.00010 -0.00013 -0.00003 -0.00546 D21 3.12919 -0.00003 -0.00228 0.00174 -0.00054 3.12865 D22 -0.00003 0.00000 -0.00004 -0.00010 -0.00014 -0.00018 D23 3.14127 0.00001 0.00032 -0.00014 0.00018 3.14145 D24 -0.00467 -0.00002 -0.00013 -0.00071 -0.00084 -0.00551 D25 3.12789 -0.00001 -0.00033 -0.00007 -0.00040 3.12749 D26 0.01863 0.00002 -0.00005 0.00079 0.00074 0.01937 D27 -3.13332 0.00005 0.00178 -0.00164 0.00014 -3.13318 D28 -0.00852 0.00000 0.00012 -0.00002 0.00010 -0.00842 D29 -3.14087 -0.00001 0.00032 -0.00068 -0.00036 -3.14123 D30 -0.93073 -0.00000 0.00097 0.00502 0.00599 -0.92474 D31 1.23519 -0.00004 -0.00035 0.00566 0.00531 1.24050 D32 -3.00274 -0.00003 0.00006 0.00539 0.00545 -2.99729 D33 -2.99199 0.00034 0.00148 0.00654 0.00802 -2.98397 D34 -0.82607 0.00030 0.00016 0.00718 0.00734 -0.81873 D35 1.21918 0.00031 0.00058 0.00691 0.00749 1.22667 D36 1.16686 -0.00025 -0.00044 0.00577 0.00533 1.17219 D37 -2.95041 -0.00029 -0.00176 0.00641 0.00465 -2.94576 D38 -0.90515 -0.00028 -0.00135 0.00614 0.00480 -0.90036 D39 1.29021 -0.00028 -0.00756 -0.00455 -0.01211 1.27810 D40 -0.79792 -0.00004 -0.00669 -0.00365 -0.01035 -0.80827 D41 -2.89751 -0.00006 -0.00591 -0.00477 -0.01068 -2.90819 D42 -2.95361 -0.00026 -0.00755 -0.00623 -0.01378 -2.96739 D43 1.24144 -0.00003 -0.00668 -0.00533 -0.01201 1.22943 D44 -0.85814 -0.00005 -0.00589 -0.00645 -0.01235 -0.87049 D45 -0.83843 -0.00018 -0.00739 -0.00406 -0.01146 -0.84989 D46 -2.92656 0.00006 -0.00653 -0.00317 -0.00969 -2.93625 D47 1.25704 0.00003 -0.00574 -0.00429 -0.01003 1.24701 D48 -3.04079 -0.00013 -0.00859 0.00012 -0.00848 -3.04926 D49 0.09140 -0.00004 -0.00521 -0.00216 -0.00737 0.08403 D50 1.18783 -0.00010 -0.00765 0.00008 -0.00757 1.18026 D51 -1.96317 -0.00001 -0.00427 -0.00219 -0.00646 -1.96963 D52 -0.93250 -0.00034 -0.00870 -0.00103 -0.00973 -0.94223 D53 2.19969 -0.00024 -0.00532 -0.00330 -0.00862 2.19107 D54 1.12159 -0.00005 0.00017 -0.00204 -0.00187 1.11972 D55 -0.97607 -0.00003 0.00058 -0.00241 -0.00184 -0.97790 D56 -3.07130 -0.00005 -0.00020 -0.00166 -0.00186 -3.07315 D57 -1.06022 0.00004 0.00149 -0.00245 -0.00097 -1.06119 D58 3.12531 0.00006 0.00189 -0.00283 -0.00093 3.12438 D59 1.03008 0.00004 0.00112 -0.00207 -0.00095 1.02913 D60 -3.12672 -0.00002 0.00040 -0.00177 -0.00136 -3.12808 D61 1.05881 -0.00001 0.00081 -0.00214 -0.00133 1.05748 D62 -1.03642 -0.00003 0.00004 -0.00139 -0.00135 -1.03776 D63 1.79125 -0.00001 0.00084 -0.00228 -0.00144 1.78981 D64 -1.34291 0.00002 0.00339 -0.00428 -0.00089 -1.34381 D65 -2.32162 -0.00007 -0.00076 -0.00131 -0.00207 -2.32369 D66 0.82741 -0.00004 0.00178 -0.00331 -0.00153 0.82588 D67 -0.23616 -0.00001 0.00069 -0.00230 -0.00161 -0.23777 D68 2.91287 0.00002 0.00324 -0.00430 -0.00107 2.91181 D69 0.00229 -0.00010 -0.00013 -0.00066 -0.00079 0.00150 D70 3.13018 0.00002 0.00161 -0.00149 0.00012 3.13030 D71 -3.13032 -0.00018 -0.00336 0.00151 -0.00184 -3.13216 D72 -0.00242 -0.00007 -0.00162 0.00069 -0.00093 -0.00336 D73 -3.13344 -0.00001 -0.00164 0.00186 0.00022 -3.13322 D74 0.01543 -0.00005 -0.00215 0.00217 0.00001 0.01544 D75 -0.00066 0.00009 0.00154 -0.00028 0.00126 0.00059 D76 -3.13498 0.00004 0.00102 0.00003 0.00105 -3.13393 D77 3.13182 0.00012 0.00230 -0.00134 0.00096 3.13278 D78 -0.00697 0.00010 0.00192 -0.00119 0.00073 -0.00624 D79 0.00369 0.00001 0.00059 -0.00053 0.00006 0.00375 D80 -3.13510 -0.00001 0.00021 -0.00038 -0.00017 -3.13527 D81 0.00226 -0.00004 -0.00046 -0.00025 -0.00071 0.00156 D82 -3.14006 -0.00004 -0.00066 0.00028 -0.00038 -3.14045 D83 3.13641 0.00000 0.00005 -0.00055 -0.00050 3.13591 D84 -0.00592 0.00001 -0.00015 -0.00002 -0.00017 -0.00609 D85 0.00551 0.00000 -0.00003 0.00028 0.00025 0.00576 D86 3.13918 0.00001 -0.00018 0.00065 0.00047 3.13964 D87 -3.13578 -0.00001 -0.00042 0.00032 -0.00011 -3.13588 D88 -0.00211 0.00000 -0.00057 0.00068 0.00011 -0.00199 D89 -3.08842 -0.00003 0.00168 -0.00350 -0.00183 -3.09025 D90 0.05304 -0.00003 0.00194 -0.00369 -0.00175 0.05129 D91 0.05285 -0.00002 0.00208 -0.00354 -0.00146 0.05139 D92 -3.08888 -0.00002 0.00235 -0.00372 -0.00138 -3.09026 D93 3.14103 -0.00001 -0.00020 -0.00009 -0.00029 3.14075 D94 -0.00192 0.00004 0.00061 -0.00005 0.00056 -0.00136 D95 -0.00338 0.00001 0.00019 -0.00025 -0.00006 -0.00344 D96 3.13685 0.00006 0.00099 -0.00020 0.00079 3.13764 D97 3.13930 0.00003 0.00015 0.00046 0.00061 3.13991 D98 -0.00092 -0.00002 -0.00067 0.00042 -0.00025 -0.00116 D99 -0.00157 0.00002 0.00035 -0.00006 0.00029 -0.00128 D100 3.14140 -0.00003 -0.00047 -0.00010 -0.00057 3.14083 D101 -3.14040 -0.00000 0.00020 -0.00021 -0.00001 -3.14041 D102 0.00589 -0.00000 0.00047 -0.00062 -0.00015 0.00575 D103 0.00133 -0.00000 -0.00006 -0.00003 -0.00009 0.00124 D104 -3.13556 -0.00001 0.00021 -0.00044 -0.00023 -3.13579 D105 3.14101 -0.00000 -0.00024 0.00022 -0.00002 3.14099 D106 0.00074 0.00000 0.00010 -0.00004 0.00005 0.00079 D107 -0.00072 0.00000 0.00002 0.00004 0.00006 -0.00066 D108 -3.14099 0.00001 0.00035 -0.00022 0.00013 -3.14086 D109 -0.00108 0.00000 0.00006 -0.00000 0.00006 -0.00102 D110 -3.14035 -0.00000 0.00008 -0.00012 -0.00004 -3.14039 D111 3.13587 0.00000 -0.00021 0.00041 0.00019 3.13607 D112 -0.00341 0.00000 -0.00020 0.00029 0.00010 -0.00331 D113 -0.00014 0.00000 0.00003 -0.00003 0.00000 -0.00014 D114 -3.14129 0.00000 0.00010 -0.00006 0.00004 -3.14125 D115 3.14011 -0.00000 -0.00031 0.00024 -0.00007 3.14004 D116 -0.00104 -0.00000 -0.00024 0.00021 -0.00003 -0.00107 D117 0.00019 -0.00000 -0.00001 0.00002 0.00000 0.00020 D118 -3.14033 -0.00000 -0.00009 0.00001 -0.00008 -3.14041 D119 3.13949 0.00000 -0.00003 0.00013 0.00010 3.13959 D120 -0.00103 -0.00000 -0.00011 0.00012 0.00001 -0.00102 D121 0.00041 -0.00000 -0.00003 -0.00000 -0.00003 0.00038 D122 3.14093 0.00000 0.00005 0.00001 0.00006 3.14098 D123 3.14156 -0.00000 -0.00010 0.00003 -0.00007 3.14149 D124 -0.00110 0.00000 -0.00002 0.00004 0.00001 -0.00109 Item Value Threshold Converged? Maximum Force 0.000720 0.000002 NO RMS Force 0.000173 0.000001 NO Maximum Displacement 0.080950 0.000006 NO RMS Displacement 0.013880 0.000004 NO Predicted change in Energy=-1.697985D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744055 -1.484751 2.589722 2 9 0 -3.550982 -1.010427 1.741487 3 9 0 -6.966760 -0.994776 -1.468421 4 8 0 -0.816756 0.362024 -1.226907 5 7 0 -2.219754 1.999695 0.832405 6 7 0 1.592066 -1.032965 0.201666 7 7 0 -1.997916 2.775271 -0.263315 8 7 0 -3.880375 3.438591 0.818950 9 7 0 8.770221 0.653780 -1.710587 10 6 0 -1.522717 -0.161911 -0.124672 11 6 0 -0.847735 -1.519138 0.239148 12 6 0 -1.403157 0.825654 1.058475 13 6 0 -2.991492 -0.397383 -0.481628 14 6 0 -0.756473 -2.427552 -0.982227 15 6 0 0.507713 -1.328103 0.854512 16 6 0 -3.939175 -0.809123 0.455043 17 6 0 -3.455917 -0.196737 -1.783466 18 6 0 2.677602 -0.905899 1.039785 19 6 0 -5.276039 -1.016242 0.158845 20 6 0 -4.787082 -0.393379 -2.134799 21 6 0 -3.349674 2.400859 1.446088 22 6 0 2.400754 -1.112632 2.372293 23 6 0 -5.676824 -0.800822 -1.152070 24 6 0 3.984621 -0.574768 0.469286 25 6 0 -3.022491 3.619038 -0.214304 26 6 0 5.136809 -0.492559 1.267190 27 6 0 4.101833 -0.331351 -0.908117 28 6 0 6.365156 -0.177181 0.714054 29 6 0 5.326221 -0.015599 -1.472475 30 6 0 6.471218 0.064798 -0.665275 31 6 0 7.733679 0.388389 -1.239671 32 1 0 -1.493068 -1.984513 0.993304 33 1 0 -0.357428 1.133650 1.150706 34 1 0 -1.723819 0.378569 2.000559 35 1 0 -0.105321 -1.981147 -1.735006 36 1 0 -1.744301 -2.583479 -1.423387 37 1 0 -0.346344 -3.400991 -0.704445 38 1 0 -1.054721 1.304089 -1.293944 39 1 0 -2.736443 0.116790 -2.532406 40 1 0 -5.975825 -1.330860 0.922862 41 1 0 -5.136863 -0.235818 -3.148344 42 1 0 -3.728900 1.916540 2.335620 43 1 0 3.071899 -1.072738 3.218500 44 1 0 -3.142235 4.397316 -0.954727 45 1 0 5.074811 -0.681545 2.334700 46 1 0 3.211988 -0.394015 -1.525016 47 1 0 7.249975 -0.117184 1.338980 48 1 0 5.407565 0.171352 -2.538196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.403615 0.000000 3 F 8.727271 4.687354 0.000000 4 O 4.518115 4.262742 6.302522 0.000000 5 N 4.900377 3.414591 6.065865 2.981801 0.000000 6 N 2.574110 5.368659 8.720330 3.128776 4.911704 7 N 5.814294 4.556616 6.352554 2.854367 1.360637 8 N 6.982856 4.555583 5.866224 4.799641 2.197331 9 N 9.353358 12.903427 15.824947 9.603603 11.360363 10 C 3.775724 2.883815 5.668945 1.409897 2.464630 11 C 2.839044 3.134223 6.374419 2.385172 3.823163 12 C 3.506167 2.907035 6.375958 2.404535 1.447865 13 C 4.956800 2.372992 4.139251 2.421077 2.840465 14 C 3.987389 4.151643 6.391941 2.800935 5.003459 15 C 1.758223 4.166612 7.834212 2.990494 4.302768 16 C 5.190951 1.358733 3.591720 3.734975 3.314856 17 C 6.198670 3.618898 3.614158 2.754477 3.632520 18 C 2.544794 6.268857 9.965577 4.353856 5.698209 19 C 6.509238 2.341070 2.346699 4.868791 4.346313 20 C 7.355656 4.115129 2.357273 4.142269 4.595898 21 C 5.758861 3.429965 5.753957 4.209207 1.346944 22 C 1.711841 5.985944 10.124984 5.047892 5.779873 23 C 7.463005 3.596639 1.342249 4.997806 4.871588 24 C 3.978138 7.654646 11.129414 5.177631 6.727108 25 C 6.935279 5.053352 6.198173 4.061868 2.088602 26 C 4.693594 8.716126 12.419025 6.511203 7.779421 27 C 4.983962 8.126938 11.102605 4.977441 6.958855 28 C 6.068331 10.003984 13.534092 7.459083 8.857397 29 C 6.297308 9.493364 12.331917 6.159470 8.143440 30 C 6.767311 10.363064 13.503592 7.315623 9.028836 31 C 8.187048 11.755321 14.767139 8.550486 10.293719 32 H 2.793390 2.396588 6.082842 3.300449 4.053132 33 H 3.184346 3.891641 7.421138 2.541541 2.078367 34 H 3.147933 2.309751 6.434930 3.352547 2.058782 35 H 4.435213 4.990078 6.937099 2.500951 5.187440 36 H 4.848109 3.969259 5.458946 3.094339 5.130316 37 H 3.963897 4.686906 7.085439 3.828125 5.919374 38 H 5.108433 4.560937 6.345662 0.973964 2.522406 39 H 6.396482 4.494469 4.501470 2.334452 3.890277 40 H 6.925236 2.579281 2.610199 5.839808 5.020842 41 H 8.310862 5.198604 2.597438 4.765780 5.417879 42 H 5.625004 2.991953 5.781888 4.856820 2.131687 43 H 2.446216 6.785868 11.079168 6.077978 6.567716 44 H 7.890823 6.056428 6.630651 4.665353 3.129440 45 H 4.411986 8.652420 12.631757 6.963092 7.915594 46 H 4.920515 7.535767 10.196619 4.109896 6.386792 47 H 6.764732 10.845302 14.517825 8.478536 9.716665 48 H 7.126468 9.998392 12.475103 6.363804 8.536966 6 7 8 9 10 6 N 0.000000 7 N 5.254221 0.000000 8 N 7.093903 2.270450 0.000000 9 N 7.617593 11.070144 13.198155 0.000000 10 C 3.250708 2.978603 4.405972 10.446293 0.000000 11 C 2.488051 4.474074 5.840561 10.051274 1.558856 12 C 3.627664 2.429377 3.608521 10.544897 1.545774 13 C 4.677591 3.331754 4.146844 11.872369 1.529759 14 C 2.976930 5.396979 6.885829 10.039074 2.540799 15 C 1.299668 4.936132 6.479040 8.875619 2.538002 16 C 5.541564 4.139131 4.263679 12.975314 2.567922 17 C 5.488366 3.642727 4.490919 12.255902 2.547562 18 C 1.377308 6.091762 7.869589 6.864193 4.421782 19 C 6.868259 5.029898 4.714781 14.268186 3.859752 20 C 6.823612 4.617601 4.922474 13.604299 3.840608 21 C 6.144959 2.211220 1.323569 12.645502 3.517506 22 C 2.317746 6.435101 7.910694 7.769184 4.746823 23 C 7.397517 5.206984 5.008470 14.530826 4.326703 24 C 2.450690 6.895666 8.836711 5.400291 5.554638 25 C 6.565691 1.328193 1.355042 12.251516 4.068529 26 C 3.740666 7.995340 9.847053 4.835590 6.811453 27 C 2.832456 6.875595 8.995047 4.838211 5.681378 28 C 4.876196 8.922623 10.865344 3.514786 7.932353 29 C 4.216834 7.930574 10.096705 3.516518 6.981828 30 C 5.075706 8.901375 10.988215 2.593259 8.015400 31 C 6.466615 10.067494 12.183099 1.169022 9.339535 32 H 3.324182 4.948687 5.927874 10.936485 2.138370 33 H 3.065195 2.717642 4.223028 9.577643 2.159390 34 H 4.027845 3.308237 3.925642 11.134326 2.202082 35 H 2.744243 5.326472 7.081475 9.258438 2.812793 36 H 4.021970 5.488742 6.771722 11.005340 2.756765 37 H 3.191555 6.408471 7.847929 10.028223 3.494514 38 H 3.834599 2.028840 4.123681 9.855250 1.932711 39 H 5.247197 3.572354 4.855361 11.548465 2.710717 40 H 7.608012 5.838758 5.210507 15.110252 4.721647 41 H 7.558869 5.219486 5.551529 14.009479 4.712760 42 H 6.447171 3.238547 2.154037 13.198271 3.903875 43 H 3.360472 7.254877 8.628096 7.729659 5.754728 44 H 7.296493 2.102034 2.147075 12.509676 4.909010 45 H 4.099127 8.289918 9.973383 5.639459 7.060163 46 H 2.452312 6.227309 8.395515 5.659174 4.942901 47 H 5.843293 9.821260 11.696096 3.493621 8.894066 48 H 4.849252 8.172920 10.402456 3.496445 7.346085 11 12 13 14 15 11 C 0.000000 12 C 2.545160 0.000000 13 C 2.524588 2.527952 0.000000 14 C 1.524894 3.894357 3.060637 0.000000 15 C 1.500802 2.886468 3.859527 2.486074 0.000000 16 C 3.179266 3.077014 1.394628 3.848981 4.494856 17 C 3.555605 3.651813 1.396687 3.592425 4.893800 18 C 3.666754 4.432970 5.891681 4.265774 2.218333 19 C 4.457491 4.381909 2.452009 4.870351 5.833781 20 C 4.735126 4.809781 2.440725 4.659624 6.151793 21 C 4.804454 2.533859 3.416803 5.994578 5.397644 22 C 3.907459 4.466857 6.142699 4.790605 2.435917 23 C 5.076570 5.078992 2.797010 5.185070 6.523258 24 C 4.929144 5.597899 7.042858 5.293172 3.578379 25 C 5.597860 3.470620 4.025427 6.502753 6.170812 26 C 6.158368 6.674759 8.314848 6.598094 4.721966 27 C 5.217785 5.959116 7.106441 5.291756 4.125296 28 C 7.352018 7.840343 9.435305 7.658925 5.971095 29 C 6.580882 7.238642 8.385218 6.561785 5.509587 30 C 7.542805 8.096666 9.475770 7.651913 6.309779 31 C 8.914384 9.431567 10.780601 8.948658 7.716640 32 H 1.096257 2.812360 2.634327 2.154432 2.110275 33 H 2.847564 1.094037 3.456423 4.170227 2.626105 34 H 2.733383 1.090977 2.893154 4.207978 3.034121 35 H 2.159147 4.167259 3.522676 1.090849 2.740051 36 H 2.168104 4.230627 2.687269 1.093042 3.440401 37 H 2.164055 4.699922 4.008505 1.092223 2.730682 38 H 3.219289 2.425734 2.702951 3.756496 3.739719 39 H 3.731620 3.895454 2.129581 3.577291 4.907492 40 H 5.176893 5.057493 3.427859 5.663368 6.483900 41 H 5.614146 5.724038 3.426383 5.355706 7.005511 42 H 4.949766 2.868834 3.719529 6.222103 5.538076 43 H 4.943616 5.319373 7.135247 5.842778 3.496955 44 H 6.457128 4.453554 4.820341 7.229900 7.026799 45 H 6.337937 6.772331 8.548549 6.932129 4.844314 46 H 4.567224 5.427853 6.290615 4.492057 3.721261 47 H 8.291443 8.708865 10.405805 8.650376 6.867251 48 H 7.049835 7.729818 8.665857 6.868093 6.145517 16 17 18 19 20 16 C 0.000000 17 C 2.370544 0.000000 18 C 6.643270 6.789235 0.000000 19 C 1.384859 2.785140 8.003039 0.000000 20 C 2.756642 1.390721 8.127864 2.426488 0.000000 21 C 3.410817 4.145940 6.886784 4.128494 4.764102 22 C 6.630435 7.239461 1.376575 7.990105 8.514470 23 C 2.366919 2.386631 8.637807 1.387636 1.386869 24 C 7.927274 7.783277 1.464041 9.276372 9.151881 25 C 4.571318 4.148526 7.385043 5.167547 4.785559 26 C 9.117745 9.122990 2.504049 10.484754 10.491281 27 C 8.169717 7.609464 2.480496 9.463190 8.973372 28 C 10.326939 10.133679 3.772954 11.684592 11.512390 29 C 9.496977 8.789509 3.757561 10.773597 10.142006 30 C 10.506909 9.993336 4.270949 11.825644 11.363043 31 C 11.855869 11.218072 5.695175 13.159848 12.577038 32 H 2.766714 3.841792 4.308138 3.993086 4.813239 33 H 4.133669 4.469891 3.658343 5.458805 5.722604 34 H 2.950768 4.201188 4.684598 4.237413 5.203909 35 H 4.568193 3.796440 4.074345 5.590531 4.959811 36 H 3.390326 2.959024 5.332421 4.175268 3.815910 37 H 4.579370 4.593579 4.290929 5.543842 5.550838 38 H 3.980540 2.873648 4.925502 5.031308 4.185565 39 H 3.350930 1.084828 6.566454 3.869902 2.150229 40 H 2.153836 3.867866 8.664645 1.082778 3.411931 41 H 3.840252 2.165641 8.891305 3.400873 1.083718 42 H 3.318136 4.637600 7.119594 3.966510 5.141997 43 H 7.540646 8.270394 2.220383 8.891160 9.533253 44 H 5.452483 4.678732 8.122357 5.924506 5.200851 45 H 9.208764 9.485128 2.733816 10.582365 10.831270 46 H 7.431830 6.675828 2.669420 8.675780 8.022279 47 H 11.245320 11.152225 4.649536 12.613566 12.531328 48 H 9.863182 8.903168 4.627647 11.082589 10.218242 21 22 23 24 25 21 C 0.000000 22 C 6.802198 0.000000 23 C 4.734640 8.818482 0.000000 24 C 7.974984 2.533647 9.799153 0.000000 25 C 2.085165 7.647925 5.240234 8.194810 0.000000 26 C 8.967957 3.015251 11.085238 1.403904 9.256037 27 C 8.278418 3.776924 9.792959 1.403648 8.175753 28 C 10.077702 4.397875 12.201664 2.425888 10.168629 29 C 9.467229 4.954198 11.035679 2.425488 9.192092 30 C 10.313338 5.213620 12.188568 2.807034 10.147241 31 C 11.580330 6.613580 13.463413 4.231270 11.277573 32 H 4.783669 4.221805 4.848460 5.680409 5.932725 33 H 3.262913 3.761067 6.110722 4.715550 3.891396 34 H 2.653394 4.401587 5.191943 5.986646 4.134344 35 H 6.312461 4.889237 5.724912 4.854321 6.494958 36 H 5.971159 5.809652 4.326224 6.359063 6.447238 37 H 6.877954 4.716933 5.947711 5.303060 7.528799 38 H 3.738649 5.587677 5.080808 5.659862 3.224396 39 H 4.628331 7.208213 3.375378 7.393314 4.209651 40 H 4.593057 8.503855 2.162333 9.999395 5.875102 41 H 5.590611 9.384130 2.143804 9.818533 5.285743 42 H 1.081501 6.837388 4.831403 8.317945 3.146367 43 H 7.512916 1.080783 9.783454 2.939254 8.422499 44 H 3.129342 8.494311 5.786512 8.805765 1.080871 45 H 9.014588 2.708843 11.303515 2.163259 9.516235 46 H 7.726202 4.045186 8.905929 2.146363 7.529362 47 H 10.895163 5.057035 13.182368 3.410028 11.040634 48 H 9.875953 5.899358 11.212945 3.409752 9.399619 26 27 28 29 30 26 C 0.000000 27 C 2.414358 0.000000 28 C 1.383567 2.788877 0.000000 29 C 2.787316 1.384675 2.426191 0.000000 30 C 2.413652 2.414517 1.404404 1.403230 0.000000 31 C 3.715395 3.717292 2.451483 2.452195 1.424237 32 H 6.801192 6.136062 8.068216 7.513946 8.389303 33 H 5.731035 5.125426 6.863095 6.364410 7.146372 34 H 6.954489 6.550008 8.209474 7.868951 8.623442 35 H 6.221656 4.594096 7.149773 5.782210 6.970013 36 H 7.678595 6.286085 8.724804 7.522546 8.665037 37 H 6.512395 5.408369 7.579533 6.650469 7.648031 38 H 6.937030 5.423428 7.828204 6.518425 7.653158 39 H 8.763351 7.042809 9.667730 8.133113 9.395206 40 H 11.149527 10.291292 12.396547 11.627717 12.625329 41 H 11.185311 9.506905 12.133342 10.598734 11.874491 42 H 9.249113 8.768992 10.435664 10.011491 10.792438 43 H 2.899667 4.317335 4.233180 5.310815 5.285174 44 H 9.868656 8.650953 10.681822 9.563296 10.548601 45 H 1.085881 3.403702 2.132104 3.873148 3.392172 46 H 3.392796 1.084581 3.873360 2.148473 3.401800 47 H 2.147448 3.873772 1.084914 3.408141 2.157919 48 H 3.872344 2.148209 3.408164 1.085048 2.156512 31 32 33 34 35 31 C 0.000000 32 H 9.785178 0.000000 33 H 8.469672 3.322257 0.000000 34 H 9.997173 2.579140 1.777476 0.000000 35 H 8.204267 3.060968 4.253569 4.705554 0.000000 36 H 9.934680 2.502453 4.729315 4.527422 1.773744 37 H 8.940506 2.490730 4.899457 4.847634 1.770905 38 H 8.836143 4.029708 2.547858 3.486836 3.447995 39 H 10.553122 4.288599 4.501003 4.652064 3.458321 40 H 13.985095 4.530711 6.139390 4.707774 6.476878 41 H 13.026263 5.786918 6.572691 6.207861 5.510001 42 H 12.104076 4.692438 3.658382 2.549111 6.700170 43 H 6.613802 5.159627 4.572112 5.156412 5.954591 44 H 11.594749 6.873305 4.779070 5.186130 7.107494 45 H 4.581536 6.828917 5.848589 6.888894 6.714554 46 H 4.597746 5.568588 4.715293 6.114635 3.683426 47 H 2.671893 8.946911 7.711850 9.011795 8.186827 48 H 2.672842 8.045991 6.911523 8.455759 5.972460 36 37 38 39 40 36 H 0.000000 37 H 1.771860 0.000000 38 H 3.950375 4.794485 0.000000 39 H 3.083135 4.629125 2.402427 0.000000 40 H 4.997973 6.214872 6.006202 4.952592 0.000000 41 H 4.471741 6.240195 4.740675 2.503144 4.298569 42 H 6.190230 6.997129 4.549733 5.284104 4.194064 43 H 6.857494 5.700407 6.560522 8.259826 9.337981 44 H 7.134800 8.288139 3.747111 4.580027 6.660824 45 H 8.015040 6.783857 7.394658 9.238060 11.159366 46 H 5.419307 4.730430 4.598017 6.054716 9.554356 47 H 9.726782 8.524262 8.827247 10.713119 13.287888 48 H 7.744745 7.016534 6.677753 8.144192 11.992378 41 42 43 44 45 41 H 0.000000 42 H 6.057134 0.000000 43 H 10.422135 7.481051 0.000000 44 H 5.500585 4.162308 9.271072 0.000000 45 H 11.599170 9.179072 2.223913 10.204656 0.000000 46 H 8.506676 8.271585 4.793875 7.978612 4.295369 47 H 13.175125 11.210041 4.679958 11.560270 2.457907 48 H 10.569911 10.501178 6.335822 9.667742 4.958152 46 47 48 46 H 0.000000 47 H 4.958271 0.000000 48 H 2.483290 4.302351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2929829 0.0609484 0.0595370 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3929490141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= 0.000004 -0.001775 0.000534 Rot= 1.000000 0.000002 -0.000028 -0.000071 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= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1355 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1355 251. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27989688 A.U. after 10 cycles NFock= 10 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 -0.000131214 -0.000028148 -0.000012562 2 9 0.000019603 -0.000017487 0.000037684 3 9 0.000097917 0.000014578 0.000030560 4 8 0.000003150 -0.000270554 0.000048014 5 7 -0.000026408 -0.000135164 0.000020675 6 7 0.000025348 -0.000008730 0.000109602 7 7 -0.000064985 0.000124267 0.000124886 8 7 0.000059415 -0.000050471 -0.000062201 9 7 -0.000106450 -0.000026155 0.000049995 10 6 0.000082833 -0.000032576 -0.000102717 11 6 0.000035950 0.000101556 -0.000139614 12 6 0.000035256 0.000083638 -0.000066426 13 6 0.000036960 0.000033131 -0.000088392 14 6 0.000013137 0.000065296 -0.000018332 15 6 0.000184023 -0.000114585 0.000027768 16 6 -0.000004319 0.000043172 -0.000001563 17 6 0.000074247 -0.000041411 0.000119475 18 6 -0.000054695 0.000053777 -0.000110017 19 6 0.000009562 0.000012725 -0.000058471 20 6 -0.000032247 -0.000032524 0.000053054 21 6 0.000094183 0.000273836 -0.000161486 22 6 0.000012032 -0.000022884 0.000000867 23 6 -0.000132768 -0.000003301 -0.000079217 24 6 0.000034296 0.000002855 -0.000065942 25 6 -0.000198159 -0.000043694 0.000146516 26 6 -0.000054368 0.000035861 -0.000163727 27 6 -0.000066126 -0.000059371 0.000131721 28 6 -0.000146789 -0.000010763 -0.000133525 29 6 0.000064273 -0.000021400 0.000231354 30 6 0.000016476 -0.000000036 0.000008328 31 6 0.000258663 0.000070995 -0.000096150 32 1 -0.000041362 -0.000083439 0.000089192 33 1 0.000006218 -0.000024846 -0.000030219 34 1 -0.000020382 0.000021265 0.000021303 35 1 -0.000032817 0.000030595 0.000083202 36 1 -0.000071970 0.000018727 -0.000023755 37 1 -0.000000660 -0.000021582 0.000009753 38 1 0.000050990 0.000130274 -0.000006923 39 1 0.000065007 0.000005211 0.000007410 40 1 0.000000628 0.000001994 -0.000022069 41 1 -0.000011846 0.000005877 0.000023830 42 1 -0.000037944 -0.000100409 0.000017408 43 1 -0.000001494 -0.000010059 -0.000017329 44 1 -0.000017593 0.000025359 0.000006680 45 1 -0.000028077 -0.000011315 0.000061032 46 1 -0.000085912 -0.000009013 0.000033005 47 1 0.000045022 0.000013198 -0.000034890 48 1 0.000043396 0.000011731 0.000002213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273836 RMS 0.000079216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433041 RMS 0.000077169 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= -8.59D-06 DEPred=-1.70D-05 R= 5.06D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 4.1561D-01 1.3594D-01 Trust test= 5.06D-01 RLast= 4.53D-02 DXMaxT set to 2.47D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00244 0.00381 0.00462 0.00736 0.00753 Eigenvalues --- 0.01099 0.01155 0.01266 0.01442 0.01637 Eigenvalues --- 0.01674 0.01713 0.01758 0.01759 0.01801 Eigenvalues --- 0.01955 0.02044 0.02045 0.02121 0.02128 Eigenvalues --- 0.02144 0.02154 0.02172 0.02173 0.02188 Eigenvalues --- 0.02209 0.02215 0.02225 0.02230 0.02237 Eigenvalues --- 0.02256 0.02259 0.02270 0.02341 0.02413 Eigenvalues --- 0.02459 0.02519 0.02581 0.03881 0.04487 Eigenvalues --- 0.04866 0.05396 0.05610 0.05666 0.05706 Eigenvalues --- 0.06105 0.06435 0.07377 0.09217 0.12725 Eigenvalues --- 0.14362 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16030 0.16150 0.16895 Eigenvalues --- 0.17064 0.18545 0.19454 0.21581 0.22100 Eigenvalues --- 0.22312 0.22502 0.23208 0.23613 0.23809 Eigenvalues --- 0.23925 0.24255 0.24626 0.24837 0.24996 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25740 Eigenvalues --- 0.26558 0.26697 0.28409 0.28972 0.29543 Eigenvalues --- 0.30130 0.31630 0.32430 0.33436 0.34224 Eigenvalues --- 0.34319 0.34493 0.34553 0.34763 0.34988 Eigenvalues --- 0.35228 0.35343 0.35378 0.35420 0.35499 Eigenvalues --- 0.35556 0.35663 0.35800 0.35894 0.35910 Eigenvalues --- 0.36478 0.38873 0.41409 0.41849 0.42193 Eigenvalues --- 0.42747 0.42983 0.44031 0.45045 0.45491 Eigenvalues --- 0.46262 0.46680 0.46935 0.47074 0.47254 Eigenvalues --- 0.47589 0.47990 0.48322 0.49091 0.50746 Eigenvalues --- 0.52500 0.52831 0.54402 0.55595 0.58114 Eigenvalues --- 0.60731 0.64087 1.22223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.26540265D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49394 0.62887 -0.04218 -0.08063 Iteration 1 RMS(Cart)= 0.01123464 RMS(Int)= 0.00002439 Iteration 2 RMS(Cart)= 0.00005192 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32256 -0.00005 0.00002 -0.00045 -0.00042 3.32214 R2 3.23491 0.00009 -0.00011 0.00009 -0.00003 3.23488 R3 2.56763 0.00005 -0.00009 -0.00002 -0.00011 2.56752 R4 2.53648 -0.00010 0.00013 0.00011 0.00023 2.53672 R5 2.66432 -0.00006 0.00034 -0.00034 -0.00000 2.66432 R6 1.84053 0.00011 0.00007 -0.00004 0.00003 1.84056 R7 2.57123 -0.00001 0.00038 -0.00061 -0.00024 2.57100 R8 2.73607 0.00018 0.00011 0.00019 0.00030 2.73636 R9 2.54535 -0.00000 -0.00026 0.00020 -0.00006 2.54530 R10 2.45602 -0.00012 0.00014 -0.00004 0.00010 2.45611 R11 2.60274 -0.00018 0.00029 -0.00051 -0.00023 2.60251 R12 2.50992 0.00010 -0.00012 0.00023 0.00011 2.51003 R13 2.50118 -0.00011 0.00041 -0.00046 -0.00006 2.50112 R14 2.56066 -0.00021 0.00018 -0.00033 -0.00015 2.56051 R15 2.20913 -0.00012 0.00005 -0.00006 -0.00002 2.20911 R16 2.94581 -0.00002 0.00050 -0.00107 -0.00057 2.94524 R17 2.92109 0.00010 0.00004 0.00009 0.00012 2.92121 R18 2.89083 -0.00013 -0.00003 -0.00012 -0.00015 2.89068 R19 2.88163 -0.00011 0.00013 -0.00038 -0.00025 2.88138 R20 2.83610 -0.00000 0.00015 -0.00020 -0.00005 2.83605 R21 2.07162 0.00012 -0.00018 0.00032 0.00014 2.07176 R22 2.06743 -0.00000 -0.00004 0.00000 -0.00003 2.06740 R23 2.06165 0.00001 -0.00002 -0.00001 -0.00003 2.06162 R24 2.63546 -0.00001 -0.00009 0.00026 0.00018 2.63564 R25 2.63936 -0.00017 0.00019 -0.00046 -0.00027 2.63908 R26 2.06141 -0.00007 -0.00000 -0.00004 -0.00004 2.06136 R27 2.06555 0.00007 -0.00003 0.00013 0.00009 2.06564 R28 2.06400 0.00002 -0.00004 0.00008 0.00004 2.06405 R29 2.61700 0.00003 -0.00004 0.00013 0.00009 2.61710 R30 2.62808 0.00005 -0.00002 0.00014 0.00012 2.62820 R31 2.05003 0.00004 -0.00005 0.00010 0.00005 2.05008 R32 2.60135 0.00004 -0.00008 0.00020 0.00011 2.60146 R33 2.76664 -0.00003 0.00008 -0.00017 -0.00009 2.76655 R34 2.62225 -0.00002 0.00007 -0.00020 -0.00013 2.62212 R35 2.04615 -0.00001 0.00002 -0.00006 -0.00004 2.04611 R36 2.62080 -0.00006 0.00009 -0.00025 -0.00016 2.62064 R37 2.04793 -0.00002 0.00004 -0.00011 -0.00007 2.04786 R38 2.04374 0.00007 -0.00002 0.00005 0.00003 2.04377 R39 2.04238 -0.00001 0.00003 -0.00009 -0.00005 2.04233 R40 2.65299 -0.00011 0.00014 -0.00020 -0.00006 2.65293 R41 2.65251 -0.00021 0.00032 -0.00070 -0.00038 2.65213 R42 2.04255 0.00002 0.00006 -0.00010 -0.00004 2.04251 R43 2.61456 0.00005 -0.00010 0.00022 0.00012 2.61469 R44 2.05202 0.00006 -0.00008 0.00011 0.00003 2.05205 R45 2.61666 0.00011 -0.00014 0.00036 0.00021 2.61687 R46 2.04956 0.00005 -0.00010 0.00020 0.00010 2.04966 R47 2.65394 -0.00013 0.00019 -0.00038 -0.00019 2.65375 R48 2.05019 0.00002 -0.00001 -0.00001 -0.00002 2.05017 R49 2.65172 -0.00009 0.00011 -0.00020 -0.00010 2.65162 R50 2.05044 0.00000 0.00001 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Maximum Force 0.000433 0.000002 NO RMS Force 0.000077 0.000001 NO Maximum Displacement 0.080674 0.000006 NO RMS Displacement 0.011230 0.000004 NO Predicted change in Energy=-6.331988D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746328 -1.476917 2.593109 2 9 0 -3.552904 -1.007689 1.737639 3 9 0 -6.960095 -0.987511 -1.481223 4 8 0 -0.810123 0.363489 -1.224684 5 7 0 -2.229072 1.998846 0.836239 6 7 0 1.594455 -1.032762 0.203586 7 7 0 -2.021030 2.775438 -0.261311 8 7 0 -3.903582 3.422220 0.831902 9 7 0 8.773013 0.639985 -1.718190 10 6 0 -1.519085 -0.157860 -0.123152 11 6 0 -0.845974 -1.514971 0.243273 12 6 0 -1.401008 0.831915 1.058381 13 6 0 -2.987067 -0.392597 -0.483500 14 6 0 -0.756417 -2.425403 -0.976560 15 6 0 0.509976 -1.324782 0.857726 16 6 0 -3.937467 -0.804565 0.450452 17 6 0 -3.447828 -0.191478 -1.786412 18 6 0 2.680191 -0.904538 1.041073 19 6 0 -5.273677 -1.010801 0.150479 20 6 0 -4.778255 -0.386989 -2.141414 21 6 0 -3.358938 2.390120 1.456308 22 6 0 2.403369 -1.107225 2.374269 23 6 0 -5.670808 -0.794260 -1.161289 24 6 0 3.987263 -0.576513 0.469027 25 6 0 -3.053379 3.609396 -0.206389 26 6 0 5.139728 -0.490734 1.266097 27 6 0 4.104255 -0.339755 -0.909350 28 6 0 6.368086 -0.178437 0.711080 29 6 0 5.328700 -0.027099 -1.475583 30 6 0 6.474036 0.056839 -0.669314 31 6 0 7.736516 0.377319 -1.245674 32 1 0 -1.491750 -1.978354 0.998382 33 1 0 -0.357364 1.148507 1.144726 34 1 0 -1.713015 0.383215 2.002582 35 1 0 -0.105228 -1.980936 -1.730419 36 1 0 -1.744753 -2.580792 -1.416895 37 1 0 -0.347265 -3.398903 -0.697463 38 1 0 -1.047333 1.305620 -1.293649 39 1 0 -2.726220 0.121662 -2.533499 40 1 0 -5.975637 -1.325724 0.912345 41 1 0 -5.125126 -0.228757 -3.155815 42 1 0 -3.728631 1.902577 2.348108 43 1 0 3.074607 -1.065622 3.220283 44 1 0 -3.184926 4.385922 -0.946621 45 1 0 5.077979 -0.674338 2.334577 46 1 0 3.214159 -0.405036 -1.525708 47 1 0 7.253105 -0.115616 1.335428 48 1 0 5.409790 0.154717 -2.542181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.408560 0.000000 3 F 8.730902 4.687262 0.000000 4 O 4.514994 4.263606 6.301839 0.000000 5 N 4.901073 3.406509 6.055703 2.989183 0.000000 6 N 2.574182 5.371150 8.718999 3.125934 4.920391 7 N 5.821383 4.544721 6.327901 2.865639 1.360512 8 N 6.980333 4.535133 5.842820 4.811951 2.197726 9 N 9.353943 12.906813 15.818836 9.599817 11.376180 10 C 3.774928 2.884645 5.668974 1.409895 2.464933 11 C 2.838768 3.133359 6.374525 2.384281 3.822496 12 C 3.506728 2.911390 6.376782 2.404361 1.448021 13 C 4.957773 2.373177 4.139362 2.420766 2.834655 14 C 3.987531 4.146942 6.388101 2.800422 5.002892 15 C 1.757999 4.169148 7.834947 2.988202 4.306895 16 C 5.194321 1.358674 3.591812 3.735066 3.305534 17 C 6.198669 3.618864 3.614253 2.753365 3.627835 18 C 2.544849 6.272744 9.965137 4.350153 5.707227 19 C 6.513383 2.340970 2.346700 4.868579 4.335650 20 C 7.356946 4.115070 2.357309 4.141218 4.588786 21 C 5.753216 3.414949 5.745068 4.217987 1.346914 22 C 1.711826 5.991027 10.126875 5.044005 5.785561 23 C 7.466000 3.596505 1.342373 4.997065 4.861801 24 C 3.978205 7.658290 11.127310 5.173700 6.738704 25 C 6.938699 5.034506 6.165970 4.074928 2.088164 26 C 4.694197 8.720748 12.417739 6.506489 7.789864 27 C 4.983576 8.129255 11.098039 4.974444 6.973318 28 C 6.068958 10.008373 13.531489 7.454364 8.869461 29 C 6.297171 9.495749 12.326268 6.156350 8.158975 30 C 6.767751 10.366590 13.499101 7.311733 9.043349 31 C 8.187624 11.758802 14.761728 8.546676 10.309057 32 H 2.793489 2.395214 6.085475 3.300132 4.048216 33 H 3.195122 3.900283 7.419854 2.536799 2.078828 34 H 3.139614 2.321638 6.445745 3.351246 2.058381 35 H 4.435321 4.986091 6.930959 2.499795 5.190098 36 H 4.848108 3.961710 5.453666 3.095039 5.126817 37 H 3.964572 4.682280 7.082274 3.827243 5.918541 38 H 5.105547 4.562674 6.344635 0.973980 2.532487 39 H 6.395010 4.494603 4.501471 2.333004 3.889231 40 H 6.930558 2.579125 2.610117 5.839766 5.009521 41 H 8.311558 5.198510 2.597514 4.764375 5.411639 42 H 5.613044 2.978792 5.784353 4.863264 2.131594 43 H 2.446098 6.791575 11.081764 6.073814 6.572947 44 H 7.896665 6.035868 6.588738 4.679421 3.128958 45 H 4.412955 8.657921 12.632245 6.958100 7.923630 46 H 4.919733 7.536960 10.191011 4.108052 6.402047 47 H 6.765578 10.850226 14.515811 8.473450 9.727888 48 H 7.126101 9.999897 12.467733 6.361344 8.553756 6 7 8 9 10 6 N 0.000000 7 N 5.271645 0.000000 8 N 7.104228 2.271001 0.000000 9 N 7.617283 11.099280 13.226483 0.000000 10 C 3.250591 2.979140 4.406237 10.445477 0.000000 11 C 2.487930 4.476938 5.837063 10.050676 1.558556 12 C 3.630495 2.429670 3.608857 10.547838 1.545839 13 C 4.676777 3.319494 4.138008 11.869717 1.529681 14 C 2.976372 5.399960 6.882578 10.037762 2.540023 15 C 1.299719 4.946720 6.481836 8.875440 2.537897 16 C 5.542128 4.122592 4.244098 12.974823 2.568233 17 C 5.485660 3.628261 4.485766 12.249283 2.547079 18 C 1.377189 6.110638 7.881030 6.864515 4.421184 19 C 6.868372 5.008482 4.689688 14.266272 3.859967 20 C 6.821105 4.597611 4.910778 13.596715 3.840321 21 C 6.149921 2.211037 1.323537 12.661937 3.517379 22 C 2.317704 6.449547 7.916590 7.770027 4.745951 23 C 7.396202 5.183974 4.987445 14.525535 4.326608 24 C 2.450337 6.918710 8.853642 5.400666 5.553901 25 C 6.581799 1.328250 1.354964 12.286842 4.068563 26 C 3.740546 8.017312 9.863122 4.835830 6.810331 27 C 2.831604 6.902427 9.017198 4.838534 5.680946 28 C 4.875959 8.946965 10.885150 3.514945 7.931194 29 C 4.216106 7.959095 10.122120 3.516697 6.981284 30 C 5.075382 8.928796 11.012466 2.593356 8.014635 31 C 6.466344 10.096022 12.209817 1.169012 9.338770 32 H 3.324230 4.946262 5.916997 10.936216 2.138408 33 H 3.074619 2.718754 4.224131 9.582206 2.159562 34 H 4.022528 3.307993 3.924873 11.129548 2.202071 35 H 2.743780 5.334011 7.084284 9.257026 2.811744 36 H 4.021524 5.486429 6.764154 11.003980 2.755956 37 H 3.190734 6.412036 7.843090 10.026663 3.493902 38 H 3.832595 2.043079 4.141995 9.852030 1.932456 39 H 5.243335 3.564080 4.858579 11.539747 2.710181 40 H 7.608840 5.816864 5.181009 15.109811 4.721971 41 H 7.555446 5.199880 5.542896 13.999277 4.712281 42 H 6.445963 3.238342 2.153788 13.206818 3.903156 43 H 3.360416 7.269164 8.633667 7.731070 5.753659 44 H 7.316255 2.101895 2.146702 12.554667 4.909081 45 H 4.099333 8.308761 9.985402 5.639649 7.058926 46 H 2.451109 6.254704 8.418340 5.659503 4.942859 47 H 5.843162 9.844660 11.715011 3.493656 8.892725 48 H 4.848312 8.202904 10.430720 3.496529 7.345660 11 12 13 14 15 11 C 0.000000 12 C 2.545651 0.000000 13 C 2.524322 2.528322 0.000000 14 C 1.524762 3.894432 3.057975 0.000000 15 C 1.500775 2.888506 3.859685 2.485905 0.000000 16 C 3.178825 3.079167 1.394720 3.844809 4.496249 17 C 3.555404 3.650980 1.396542 3.590261 4.892858 18 C 3.666463 4.435284 5.891029 4.265460 2.218119 19 C 4.457281 4.383772 2.452079 4.865897 5.835189 20 C 4.735177 4.809388 2.440709 4.656951 6.151397 21 C 4.799602 2.533740 3.412427 5.990093 5.396971 22 C 3.907126 4.468233 6.142829 4.790605 2.435605 23 C 5.076538 5.079623 2.796997 5.181311 6.523800 24 C 4.928676 5.600399 7.041478 5.292506 3.578060 25 C 5.597676 3.470501 4.012123 6.502922 6.178670 26 C 6.158235 6.676359 8.313574 6.598256 4.721970 27 C 5.216746 5.962608 7.104294 5.289667 4.124521 28 C 7.351723 7.842209 9.433545 7.658690 5.971018 29 C 6.579880 7.242088 8.382708 6.559690 5.508939 30 C 7.542278 8.099506 9.473595 7.650842 6.309575 31 C 8.913858 9.434494 10.778169 8.947491 7.716497 32 H 1.096331 2.812374 2.635636 2.154290 2.110414 33 H 2.854028 1.094020 3.455642 4.175156 2.636629 34 H 2.729476 1.090961 2.899258 4.204604 3.028141 35 H 2.159001 4.167563 3.518896 1.090826 2.739983 36 H 2.167933 4.229860 2.683797 1.093091 3.440241 37 H 2.163999 4.700338 4.006521 1.092247 2.730467 38 H 3.218448 2.425186 2.702379 3.755757 3.737999 39 H 3.731535 3.893873 2.129554 3.576551 4.905668 40 H 5.176573 5.060035 3.427923 5.658401 6.485843 41 H 5.614204 5.723070 3.426281 5.353505 7.004581 42 H 4.941627 2.868370 3.719643 6.214410 5.531987 43 H 4.943224 5.320300 7.135465 5.842880 3.496594 44 H 6.458102 4.453466 4.804984 7.231368 7.037053 45 H 6.338252 6.773089 8.547860 6.933256 4.844669 46 H 4.565734 5.432065 6.288208 4.488755 3.720120 47 H 8.291325 8.710237 10.404150 8.650598 6.867318 48 H 7.048489 7.733667 8.662848 6.865151 6.144628 16 17 18 19 20 16 C 0.000000 17 C 2.370482 0.000000 18 C 6.644714 6.786438 0.000000 19 C 1.384909 2.785061 8.004278 0.000000 20 C 2.756640 1.390786 8.125545 2.426388 0.000000 21 C 3.398890 4.145815 6.891898 4.115541 4.761344 22 C 6.633165 7.237843 1.376634 7.993221 8.513862 23 C 2.366915 2.386580 8.637230 1.387566 1.386783 24 C 7.928033 7.779192 1.463993 9.276588 9.147930 25 C 4.549297 4.135058 7.403079 5.138414 4.763466 26 C 9.119168 9.118853 2.504235 10.485899 10.487529 27 C 8.169113 7.604287 2.480139 9.461456 8.967675 28 C 10.327845 10.128662 3.773154 11.684937 11.507438 29 C 9.496100 8.783568 3.757401 10.771357 10.135254 30 C 10.506917 9.987640 4.271175 11.824580 11.356853 31 C 11.855614 11.211846 5.695507 13.158315 12.570044 32 H 2.767588 3.843729 4.308131 3.994756 4.815795 33 H 4.136864 4.465210 3.667762 5.460886 5.718456 34 H 2.961100 4.206700 4.677933 4.248751 5.211680 35 H 4.563563 3.791870 4.074108 5.584963 4.954470 36 H 3.383779 2.957335 5.332125 4.168313 3.813113 37 H 4.575789 4.592045 4.290671 5.539997 5.548900 38 H 3.980910 2.871672 4.922413 5.031233 4.183708 39 H 3.350967 1.084856 6.562007 3.869851 2.150186 40 H 2.153854 3.867767 8.667024 1.082757 3.411801 41 H 3.840215 2.165636 8.887830 3.400771 1.083682 42 H 3.312601 4.643078 7.117670 3.962892 5.147779 43 H 7.543825 8.268814 2.220466 8.894973 9.532878 44 H 5.427641 4.661218 8.144905 5.889917 5.171741 45 H 9.211143 9.481829 2.734142 10.584908 10.828777 46 H 7.430383 6.670506 2.668893 8.672942 8.016115 47 H 11.246632 11.147269 4.649794 12.614504 12.526599 48 H 9.861405 8.896541 4.627358 11.079049 10.210305 21 22 23 24 25 21 C 0.000000 22 C 6.802812 0.000000 23 C 4.726186 8.819889 0.000000 24 C 7.983877 2.533835 9.797126 0.000000 25 C 2.084361 7.660445 5.211042 8.218799 0.000000 26 C 8.975679 3.015918 11.083862 1.403871 9.279347 27 C 8.291430 3.776794 9.788867 1.403447 8.204979 28 C 10.088005 4.398616 12.199179 2.425978 10.195756 29 C 9.482298 4.954351 11.030706 2.425452 9.224651 30 C 10.327141 5.214286 12.184566 2.807311 10.178733 31 C 11.595740 6.614402 13.458680 4.231654 11.311423 32 H 4.772803 4.221834 4.850854 5.680225 5.925632 33 H 3.263147 3.771174 6.109397 4.723140 3.892297 34 H 2.652385 4.393652 5.201985 5.980471 4.133325 35 H 6.312526 4.889263 5.719073 4.853704 6.501237 36 H 5.964130 5.809581 4.320988 6.358446 6.441758 37 H 6.871803 4.717341 5.944696 5.302331 7.528643 38 H 3.752588 5.584155 5.079719 5.656554 3.242490 39 H 4.633011 7.204793 3.375273 7.387386 4.205564 40 H 4.577172 8.508390 2.162251 10.000861 5.843506 41 H 5.590136 9.382525 2.143758 9.813055 5.265232 42 H 1.081517 6.830887 4.833306 8.319366 3.145577 43 H 7.512939 1.080755 9.785402 2.939656 8.435051 44 H 3.128510 8.510700 5.749780 8.835729 1.080851 45 H 9.019081 2.709705 11.303622 2.163217 9.535506 46 H 7.740214 4.044783 8.900951 2.146173 7.558988 47 H 10.904530 5.057906 13.180352 3.410102 11.066911 48 H 9.893206 5.899368 11.206564 3.409641 9.434827 26 27 28 29 30 26 C 0.000000 27 C 2.414035 0.000000 28 C 1.383632 2.788682 0.000000 29 C 2.787019 1.384788 2.425845 0.000000 30 C 2.413718 2.414698 1.404304 1.403179 0.000000 31 C 3.715618 3.717611 2.451602 2.452345 1.424343 32 H 6.801557 6.135122 8.068411 7.513084 8.389098 33 H 5.737583 5.132270 6.868807 6.370195 7.151959 34 H 6.947393 6.545430 8.202903 7.864587 8.618199 35 H 6.221685 4.592099 7.149385 5.780137 6.968872 36 H 7.678727 6.284166 8.724548 7.520540 8.663975 37 H 6.513072 5.405489 7.579666 6.647640 7.646770 38 H 6.932453 5.421605 7.823669 6.516366 7.649852 39 H 8.757003 7.036062 9.660422 8.125457 9.387444 40 H 11.152294 10.290526 12.398559 11.626549 12.625667 41 H 11.179855 9.499495 12.126389 10.589915 11.866120 42 H 9.249134 8.774577 10.438112 10.018957 10.798427 43 H 2.900701 4.317514 4.234407 5.311368 5.286304 44 H 9.898371 8.687092 10.716407 9.603977 10.588362 45 H 1.085898 3.403402 2.132144 3.872867 3.392191 46 H 3.392541 1.084634 3.873218 2.148635 3.401990 47 H 2.147530 3.873567 1.084903 3.407778 2.157702 48 H 3.872017 2.148269 3.407789 1.085018 2.156346 31 32 33 34 35 31 C 0.000000 32 H 9.784983 0.000000 33 H 8.474647 3.329491 0.000000 34 H 9.992239 2.575730 1.777464 0.000000 35 H 8.203005 3.060851 4.257164 4.702072 0.000000 36 H 9.933489 2.502100 4.732274 4.525391 1.773744 37 H 8.939123 2.490721 4.906394 4.843544 1.770935 38 H 8.832896 4.029318 2.538978 3.486990 3.446707 39 H 10.544796 4.290475 4.493910 4.655215 3.454774 40 H 13.985011 4.531950 6.143355 4.720067 6.471105 41 H 13.016828 5.789634 6.566815 6.214988 5.504658 42 H 12.111618 4.678357 3.658168 2.547658 6.696650 43 H 6.615153 5.159606 4.581346 5.148130 5.954712 44 H 11.637707 6.866869 4.780135 5.185170 7.115881 45 H 4.581703 6.829876 5.855038 6.880860 6.715431 46 H 4.598067 5.567040 4.722339 6.111236 3.680176 47 H 2.671845 8.947395 7.717099 9.004733 8.186812 48 H 2.672852 8.044678 6.916716 8.452303 5.969539 36 37 38 39 40 36 H 0.000000 37 H 1.771965 0.000000 38 H 3.950415 4.793545 0.000000 39 H 3.084370 4.628697 2.399511 0.000000 40 H 4.990083 6.210323 6.006543 4.952522 0.000000 41 H 4.470216 6.238691 4.738183 2.502962 4.298445 42 H 6.181554 6.986761 4.561591 5.292124 4.187168 43 H 6.857506 5.701065 6.556581 8.256225 9.343507 44 H 7.129541 8.289625 3.765367 4.573019 6.623195 45 H 8.016094 6.785999 7.389431 9.232405 11.163756 46 H 5.416323 4.725777 4.597881 6.048236 9.552178 47 H 9.726963 8.525153 8.822087 10.705691 13.290709 48 H 7.741884 7.012481 6.676664 8.136083 11.989720 41 42 43 44 45 41 H 0.000000 42 H 6.065143 0.000000 43 H 10.420680 7.473616 0.000000 44 H 5.471761 4.161473 9.287850 0.000000 45 H 11.595098 9.175895 2.225102 10.229765 0.000000 46 H 8.498941 8.278519 4.793775 8.014793 4.295131 47 H 13.168320 11.211474 4.681350 11.594140 2.457975 48 H 10.559737 10.510980 6.336269 9.711748 4.957842 46 47 48 46 H 0.000000 47 H 4.958119 0.000000 48 H 2.483412 4.301946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935199 0.0608728 0.0595346 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6947202242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= -0.000440 0.000184 -0.000528 Rot= 1.000000 -0.000106 0.000051 0.000053 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 3.44D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2793 2574. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2992 300. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27989775 A.U. after 10 cycles NFock= 10 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 -0.000085885 0.000002739 -0.000005530 2 9 0.000174151 0.000157829 0.000059974 3 9 0.000172665 0.000038490 0.000048673 4 8 -0.000005119 0.000330674 -0.000050213 5 7 0.000121134 -0.000061935 0.000099039 6 7 -0.000075254 -0.000034257 0.000165218 7 7 -0.000005663 -0.000017453 0.000109855 8 7 0.000286057 -0.000225635 -0.000094780 9 7 -0.000097428 -0.000017382 0.000046738 10 6 0.000078800 -0.000056255 -0.000036251 11 6 0.000032861 -0.000029730 -0.000075134 12 6 -0.000292968 0.000054405 -0.000026182 13 6 -0.000035321 -0.000093369 0.000006323 14 6 -0.000002180 -0.000039264 -0.000067515 15 6 0.000080826 -0.000002339 -0.000057445 16 6 -0.000005410 -0.000009461 -0.000069292 17 6 -0.000032794 -0.000002276 -0.000015722 18 6 -0.000024391 0.000038528 -0.000017780 19 6 0.000084204 0.000023506 -0.000015849 20 6 0.000052114 -0.000017171 0.000055811 21 6 -0.000101236 0.000113085 0.000131431 22 6 0.000061785 -0.000003170 -0.000015208 23 6 -0.000264009 -0.000041856 -0.000116595 24 6 0.000075532 -0.000005010 0.000025624 25 6 -0.000098741 0.000185555 -0.000185515 26 6 0.000004923 0.000032136 -0.000111265 27 6 0.000006321 -0.000006760 -0.000079829 28 6 -0.000151237 -0.000025963 -0.000030718 29 6 -0.000016704 -0.000027098 0.000194894 30 6 0.000019264 0.000015326 -0.000041787 31 6 0.000174615 0.000036848 -0.000061803 32 1 -0.000024729 -0.000035608 0.000053422 33 1 0.000042073 -0.000087660 0.000008269 34 1 -0.000077995 -0.000065338 0.000104333 35 1 -0.000014295 0.000020243 0.000064149 36 1 -0.000025610 0.000005691 -0.000013006 37 1 -0.000001654 -0.000007865 -0.000003780 38 1 -0.000051749 -0.000083413 -0.000063198 39 1 0.000038548 0.000003709 0.000036333 40 1 -0.000004171 0.000001818 -0.000010979 41 1 -0.000019310 0.000002205 0.000002268 42 1 -0.000021276 -0.000100407 0.000026386 43 1 0.000029001 -0.000019411 -0.000008859 44 1 -0.000005099 0.000047135 -0.000027371 45 1 -0.000025063 -0.000009452 0.000056368 46 1 -0.000038940 -0.000003102 0.000037891 47 1 0.000039593 0.000006715 -0.000006621 48 1 0.000029762 0.000012001 -0.000024769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330674 RMS 0.000084012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406867 RMS 0.000070079 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= -8.74D-07 DEPred=-6.33D-06 R= 1.38D-01 Trust test= 1.38D-01 RLast= 3.77D-02 DXMaxT set to 2.47D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00298 0.00439 0.00613 0.00746 0.00897 Eigenvalues --- 0.00992 0.01145 0.01266 0.01451 0.01634 Eigenvalues --- 0.01679 0.01706 0.01759 0.01759 0.01801 Eigenvalues --- 0.01955 0.02043 0.02044 0.02121 0.02128 Eigenvalues --- 0.02146 0.02157 0.02172 0.02173 0.02188 Eigenvalues --- 0.02209 0.02215 0.02227 0.02233 0.02245 Eigenvalues --- 0.02257 0.02264 0.02276 0.02344 0.02456 Eigenvalues --- 0.02508 0.02541 0.02591 0.03894 0.04867 Eigenvalues --- 0.05004 0.05418 0.05610 0.05657 0.05704 Eigenvalues --- 0.06095 0.06594 0.07436 0.09280 0.12734 Eigenvalues --- 0.14175 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16013 0.16052 0.16122 0.16878 Eigenvalues --- 0.17054 0.18485 0.19427 0.21543 0.22055 Eigenvalues --- 0.22380 0.22451 0.23096 0.23611 0.23833 Eigenvalues --- 0.23985 0.24161 0.24698 0.24854 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25201 0.25501 Eigenvalues --- 0.26406 0.28049 0.28636 0.29095 0.29554 Eigenvalues --- 0.30181 0.32298 0.33023 0.33586 0.34229 Eigenvalues --- 0.34320 0.34504 0.34552 0.34848 0.35215 Eigenvalues --- 0.35308 0.35363 0.35382 0.35427 0.35533 Eigenvalues --- 0.35653 0.35691 0.35837 0.35902 0.36196 Eigenvalues --- 0.36524 0.38884 0.41404 0.41828 0.42180 Eigenvalues --- 0.42851 0.42976 0.44438 0.45309 0.45374 Eigenvalues --- 0.46229 0.46712 0.46987 0.47070 0.47336 Eigenvalues --- 0.47630 0.47998 0.48314 0.48861 0.50932 Eigenvalues --- 0.52476 0.52872 0.54249 0.55667 0.58207 Eigenvalues --- 0.60809 0.64131 1.22307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-9.55969171D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.26734 0.50122 0.40139 -0.06415 -0.10579 Iteration 1 RMS(Cart)= 0.00588000 RMS(Int)= 0.00001067 Iteration 2 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32214 0.00000 0.00015 -0.00020 -0.00005 3.32209 R2 3.23488 0.00011 -0.00019 0.00034 0.00015 3.23503 R3 2.56752 0.00009 -0.00009 0.00015 0.00006 2.56758 R4 2.53672 -0.00018 0.00013 -0.00024 -0.00011 2.53661 R5 2.66432 0.00015 0.00039 -0.00033 0.00005 2.66437 R6 1.84056 -0.00007 0.00002 -0.00004 -0.00002 1.84054 R7 2.57100 0.00008 0.00044 -0.00045 -0.00001 2.57099 R8 2.73636 -0.00015 -0.00005 -0.00000 -0.00006 2.73631 R9 2.54530 -0.00003 -0.00026 0.00026 0.00000 2.54530 R10 2.45611 -0.00014 0.00018 -0.00027 -0.00009 2.45602 R11 2.60251 -0.00006 0.00044 -0.00056 -0.00012 2.60239 R12 2.51003 -0.00000 -0.00019 0.00023 0.00004 2.51007 R13 2.50112 -0.00002 0.00049 -0.00057 -0.00008 2.50105 R14 2.56051 -0.00002 0.00032 -0.00040 -0.00008 2.56043 R15 2.20911 -0.00011 0.00008 -0.00012 -0.00004 2.20907 R16 2.94524 0.00007 0.00065 -0.00066 -0.00001 2.94524 R17 2.92121 -0.00002 -0.00009 0.00015 0.00006 2.92127 R18 2.89068 -0.00016 0.00010 -0.00031 -0.00021 2.89047 R19 2.88138 0.00002 0.00028 -0.00034 -0.00006 2.88132 R20 2.83605 0.00003 0.00017 -0.00016 0.00001 2.83606 R21 2.07176 0.00007 -0.00031 0.00045 0.00014 2.07190 R22 2.06740 0.00002 -0.00003 0.00004 0.00001 2.06741 R23 2.06162 0.00014 -0.00002 0.00012 0.00010 2.06172 R24 2.63564 -0.00025 -0.00013 -0.00001 -0.00013 2.63551 R25 2.63908 -0.00007 0.00035 -0.00048 -0.00013 2.63895 R26 2.06136 -0.00005 0.00006 -0.00013 -0.00007 2.06129 R27 2.06564 0.00003 -0.00011 0.00017 0.00006 2.06570 R28 2.06405 0.00001 -0.00007 0.00009 0.00002 2.06407 R29 2.61710 -0.00003 -0.00008 0.00007 -0.00000 2.61710 R30 2.62820 0.00002 -0.00007 0.00010 0.00003 2.62824 R31 2.05008 -0.00000 -0.00009 0.00012 0.00003 2.05011 R32 2.60146 -0.00002 -0.00013 0.00015 0.00002 2.60148 R33 2.76655 0.00003 0.00012 -0.00012 -0.00000 2.76655 R34 2.62212 0.00006 0.00011 -0.00009 0.00002 2.62214 R35 2.04611 -0.00000 0.00004 -0.00005 -0.00001 2.04610 R36 2.62064 0.00003 0.00015 -0.00016 -0.00001 2.62063 R37 2.04786 0.00000 0.00007 -0.00008 -0.00001 2.04785 R38 2.04377 0.00007 -0.00008 0.00016 0.00008 2.04385 R39 2.04233 0.00001 0.00006 -0.00006 -0.00000 2.04233 R40 2.65293 -0.00008 0.00022 -0.00031 -0.00009 2.65284 R41 2.65213 -0.00002 0.00052 -0.00064 -0.00012 2.65201 R42 2.04251 0.00006 0.00006 -0.00001 0.00005 2.04256 R43 2.61469 -0.00003 -0.00015 0.00016 0.00001 2.61470 R44 2.05205 0.00006 -0.00013 0.00021 0.00008 2.05213 R45 2.61687 -0.00000 -0.00025 0.00030 0.00005 2.61692 R46 2.04966 0.00001 -0.00016 0.00021 0.00004 2.04970 R47 2.65375 -0.00003 0.00031 -0.00039 -0.00008 2.65367 R48 2.05017 0.00003 -0.00002 0.00005 0.00003 2.05020 R49 2.65162 -0.00005 0.00018 -0.00025 -0.00007 2.65156 R50 2.05039 0.00003 0.00002 0.00000 0.00002 2.05041 R51 2.69162 0.00008 -0.00038 0.00051 0.00014 2.69175 A1 1.55605 -0.00001 0.00034 -0.00040 -0.00005 1.55600 A2 1.86559 0.00002 0.00064 -0.00064 -0.00000 1.86559 A3 2.09015 -0.00013 0.00011 -0.00015 -0.00004 2.09011 A4 1.91117 0.00002 0.00007 -0.00011 -0.00003 1.91113 A5 2.26945 0.00011 -0.00001 0.00002 0.00001 2.26946 A6 1.95268 0.00011 0.00007 0.00003 0.00009 1.95278 A7 1.77847 0.00011 0.00085 -0.00077 0.00007 1.77854 A8 1.78342 0.00026 0.00122 -0.00108 0.00014 1.78356 A9 1.86345 0.00007 0.00078 -0.00049 0.00028 1.86374 A10 1.89863 0.00004 0.00076 -0.00055 0.00021 1.89884 A11 1.93399 0.00003 0.00047 -0.00047 -0.00000 1.93399 A12 1.92286 -0.00001 -0.00083 0.00093 0.00010 1.92296 A13 1.91370 -0.00003 0.00006 -0.00042 -0.00036 1.91334 A14 1.93009 -0.00009 -0.00117 0.00096 -0.00021 1.92988 A15 1.93607 -0.00001 0.00065 -0.00087 -0.00022 1.93584 A16 1.95640 -0.00002 0.00015 -0.00009 0.00006 1.95646 A17 1.84999 0.00001 -0.00035 0.00044 0.00009 1.85008 A18 1.92852 0.00003 0.00019 -0.00016 0.00003 1.92855 A19 1.91054 -0.00001 -0.00040 0.00038 -0.00002 1.91052 A20 1.87943 -0.00000 -0.00031 0.00038 0.00007 1.87950 A21 1.93377 -0.00003 -0.00003 0.00014 0.00011 1.93387 A22 1.90120 -0.00001 -0.00022 0.00029 0.00008 1.90128 A23 1.87620 0.00008 0.00009 -0.00005 0.00005 1.87624 A24 1.89492 -0.00001 0.00054 -0.00069 -0.00016 1.89476 A25 1.95662 -0.00003 -0.00035 0.00030 -0.00005 1.95657 A26 1.90026 0.00000 -0.00004 0.00002 -0.00002 1.90024 A27 2.14304 -0.00041 -0.00084 0.00057 -0.00026 2.14278 A28 2.11099 0.00030 0.00075 -0.00059 0.00016 2.11115 A29 2.02913 0.00011 0.00007 0.00003 0.00010 2.02923 A30 1.92267 -0.00008 0.00047 -0.00073 -0.00026 1.92240 A31 1.93269 0.00000 0.00009 -0.00010 -0.00002 1.93267 A32 1.92811 0.00002 -0.00018 0.00025 0.00007 1.92818 A33 1.89577 0.00003 -0.00010 0.00016 0.00007 1.89584 A34 1.89244 0.00003 -0.00011 0.00018 0.00008 1.89252 A35 1.89118 0.00000 -0.00019 0.00026 0.00007 1.89125 A36 1.98677 -0.00003 -0.00036 0.00038 0.00002 1.98679 A37 2.11141 0.00008 -0.00002 0.00014 0.00012 2.11153 A38 2.18498 -0.00005 0.00039 -0.00053 -0.00014 2.18483 A39 2.07795 -0.00025 -0.00032 0.00010 -0.00022 2.07773 A40 2.04433 0.00024 0.00022 0.00002 0.00024 2.04457 A41 2.16085 0.00001 0.00008 -0.00012 -0.00003 2.16082 A42 2.13354 -0.00007 -0.00009 0.00002 -0.00007 2.13346 A43 2.05397 -0.00002 0.00029 -0.00041 -0.00012 2.05385 A44 2.09566 0.00009 -0.00020 0.00040 0.00019 2.09585 A45 2.00059 -0.00003 0.00007 -0.00013 -0.00006 2.00054 A46 2.07958 -0.00003 0.00061 -0.00076 -0.00015 2.07943 A47 2.20301 0.00007 -0.00068 0.00089 0.00021 2.20322 A48 2.04617 -0.00001 -0.00015 0.00017 0.00002 2.04619 A49 2.11346 0.00001 -0.00002 0.00003 0.00002 2.11347 A50 2.12356 -0.00000 0.00016 -0.00020 -0.00004 2.12352 A51 2.06754 0.00001 -0.00010 0.00015 0.00005 2.06759 A52 2.12304 0.00001 -0.00006 0.00009 0.00003 2.12307 A53 2.09260 -0.00003 0.00016 -0.00024 -0.00008 2.09252 A54 1.93322 -0.00015 -0.00081 0.00077 -0.00004 1.93318 A55 2.13577 0.00003 0.00019 -0.00025 -0.00006 2.13572 A56 2.21415 0.00012 0.00061 -0.00051 0.00010 2.21425 A57 1.92864 -0.00003 -0.00013 0.00013 -0.00000 1.92864 A58 2.10534 0.00004 0.00006 -0.00001 0.00005 2.10538 A59 2.24919 -0.00001 0.00006 -0.00011 -0.00005 2.24914 A60 2.06887 0.00002 -0.00004 0.00005 0.00001 2.06889 A61 2.08518 0.00003 -0.00014 0.00020 0.00006 2.08523 A62 2.12914 -0.00005 0.00018 -0.00025 -0.00007 2.12906 A63 2.12324 0.00004 -0.00068 0.00085 0.00017 2.12341 A64 2.08977 -0.00003 0.00049 -0.00061 -0.00012 2.08965 A65 2.07018 -0.00001 0.00019 -0.00024 -0.00005 2.07013 A66 2.01821 -0.00023 -0.00132 0.00119 -0.00013 2.01809 A67 2.11455 0.00012 0.00051 -0.00041 0.00010 2.11465 A68 2.15038 0.00011 0.00081 -0.00078 0.00003 2.15041 A69 2.11161 0.00001 -0.00012 0.00015 0.00003 2.11164 A70 2.09630 -0.00002 0.00019 -0.00027 -0.00008 2.09622 A71 2.07526 0.00002 -0.00007 0.00012 0.00005 2.07531 A72 2.10992 -0.00003 0.00007 -0.00012 -0.00005 2.10987 A73 2.07094 -0.00004 0.00044 -0.00060 -0.00016 2.07078 A74 2.10232 0.00007 -0.00051 0.00072 0.00021 2.10254 A75 2.09335 0.00005 -0.00030 0.00042 0.00012 2.09347 A76 2.10184 0.00001 -0.00022 0.00030 0.00007 2.10192 A77 2.08799 -0.00006 0.00052 -0.00071 -0.00019 2.08780 A78 2.09473 0.00007 -0.00048 0.00066 0.00018 2.09491 A79 2.10119 -0.00001 -0.00003 0.00004 0.00001 2.10120 A80 2.08727 -0.00006 0.00051 -0.00070 -0.00019 2.08708 A81 2.08658 -0.00008 0.00064 -0.00087 -0.00023 2.08634 A82 2.09709 0.00003 -0.00028 0.00037 0.00010 2.09718 A83 2.09952 0.00005 -0.00036 0.00050 0.00014 2.09966 A84 3.14105 0.00001 0.00016 -0.00006 0.00009 3.14114 A85 3.14195 -0.00001 -0.00016 0.00011 -0.00004 3.14190 D1 0.00751 -0.00001 -0.00010 -0.00004 -0.00014 0.00737 D2 -3.12624 0.00001 -0.00149 0.00197 0.00047 -3.12577 D3 -0.00712 0.00001 0.00009 0.00010 0.00019 -0.00693 D4 3.14134 0.00001 0.00017 0.00004 0.00021 3.14155 D5 -2.86076 -0.00006 -0.00065 -0.00051 -0.00115 -2.86191 D6 -0.78602 -0.00002 -0.00079 0.00003 -0.00076 -0.78678 D7 1.33934 -0.00009 -0.00145 0.00056 -0.00089 1.33845 D8 3.00668 -0.00002 0.00077 -0.00154 -0.00077 3.00591 D9 0.01729 -0.00002 -0.00031 -0.00011 -0.00042 0.01687 D10 -1.03310 -0.00001 -0.00179 0.00108 -0.00071 -1.03380 D11 1.05027 -0.00005 -0.00129 0.00050 -0.00079 1.04948 D12 3.10669 -0.00001 -0.00140 0.00066 -0.00074 3.10595 D13 1.92076 -0.00003 -0.00045 -0.00070 -0.00115 1.91961 D14 -2.27906 -0.00007 0.00006 -0.00129 -0.00123 -2.28029 D15 -0.22264 -0.00003 -0.00005 -0.00113 -0.00119 -0.22382 D16 -0.02427 0.00003 0.00029 0.00023 0.00052 -0.02375 D17 3.12677 -0.00004 0.00132 -0.00202 -0.00069 3.12608 D18 -2.99312 0.00006 -0.00095 0.00188 0.00093 -2.99219 D19 0.15792 -0.00001 0.00008 -0.00037 -0.00029 0.15764 D20 -0.00560 -0.00000 0.00008 -0.00004 0.00004 -0.00556 D21 3.12777 -0.00001 0.00154 -0.00214 -0.00060 3.12717 D22 -0.00009 0.00001 -0.00001 0.00012 0.00011 0.00002 D23 3.14149 -0.00000 -0.00019 0.00012 -0.00007 3.14142 D24 -0.00549 0.00001 0.00027 -0.00007 0.00020 -0.00529 D25 3.12749 0.00000 0.00024 -0.00019 0.00004 3.12753 D26 0.01922 -0.00002 -0.00011 -0.00026 -0.00037 0.01885 D27 -3.13234 0.00005 -0.00120 0.00211 0.00092 -3.13143 D28 -0.00834 0.00000 -0.00011 0.00021 0.00010 -0.00824 D29 -3.14112 0.00001 -0.00008 0.00033 0.00026 -3.14086 D30 -0.92695 -0.00001 -0.00089 -0.00196 -0.00285 -0.92980 D31 1.23802 0.00000 -0.00004 -0.00288 -0.00293 1.23509 D32 -2.99930 -0.00000 -0.00055 -0.00220 -0.00276 -3.00205 D33 -2.98586 -0.00009 -0.00180 -0.00152 -0.00331 -2.98917 D34 -0.82089 -0.00008 -0.00095 -0.00244 -0.00339 -0.82428 D35 1.22498 -0.00008 -0.00146 -0.00176 -0.00322 1.22176 D36 1.16923 0.00005 0.00016 -0.00305 -0.00288 1.16635 D37 -2.94899 0.00006 0.00101 -0.00397 -0.00296 -2.95195 D38 -0.90312 0.00005 0.00050 -0.00329 -0.00279 -0.90591 D39 1.29076 -0.00014 -0.00485 -0.00088 -0.00573 1.28503 D40 -0.79638 -0.00011 -0.00490 -0.00089 -0.00579 -0.80217 D41 -2.89639 -0.00008 -0.00499 -0.00064 -0.00563 -2.90202 D42 -2.95533 -0.00004 -0.00394 -0.00127 -0.00521 -2.96054 D43 1.24072 -0.00001 -0.00399 -0.00128 -0.00527 1.23545 D44 -0.85929 0.00002 -0.00408 -0.00103 -0.00511 -0.86440 D45 -0.83696 -0.00014 -0.00518 -0.00055 -0.00573 -0.84269 D46 -2.92410 -0.00011 -0.00524 -0.00055 -0.00579 -2.92989 D47 1.25907 -0.00008 -0.00533 -0.00031 -0.00563 1.25344 D48 -3.05169 0.00014 0.00523 0.00122 0.00645 -3.04524 D49 0.08211 0.00011 0.00367 0.00264 0.00632 0.08842 D50 1.17888 0.00005 0.00396 0.00236 0.00632 1.18520 D51 -1.97051 0.00003 0.00240 0.00379 0.00619 -1.96432 D52 -0.94489 0.00015 0.00572 0.00085 0.00657 -0.93832 D53 2.18891 0.00012 0.00417 0.00227 0.00644 2.19534 D54 1.11929 -0.00000 0.00082 -0.00053 0.00030 1.11959 D55 -0.97819 0.00000 0.00058 -0.00019 0.00040 -0.97780 D56 -3.07349 -0.00001 0.00088 -0.00061 0.00027 -3.07322 D57 -1.06148 0.00001 0.00003 0.00033 0.00035 -1.06113 D58 3.12422 0.00002 -0.00022 0.00067 0.00045 3.12467 D59 1.02892 0.00001 0.00008 0.00025 0.00033 1.02925 D60 -3.12846 0.00000 0.00054 -0.00028 0.00026 -3.12820 D61 1.05724 0.00001 0.00030 0.00006 0.00036 1.05760 D62 -1.03806 -0.00001 0.00060 -0.00036 0.00024 -1.03782 D63 1.78894 -0.00001 0.00074 -0.00114 -0.00040 1.78853 D64 -1.34388 0.00001 -0.00081 0.00109 0.00028 -1.34360 D65 -2.32508 -0.00002 0.00184 -0.00246 -0.00062 -2.32570 D66 0.82529 -0.00000 0.00029 -0.00023 0.00006 0.82535 D67 -0.23922 -0.00001 0.00127 -0.00186 -0.00059 -0.23981 D68 2.91115 0.00000 -0.00028 0.00038 0.00010 2.91124 D69 0.00086 0.00007 0.00061 0.00001 0.00062 0.00148 D70 3.13024 -0.00000 -0.00044 0.00040 -0.00004 3.13020 D71 -3.13328 0.00010 0.00210 -0.00135 0.00075 -3.13253 D72 -0.00389 0.00002 0.00104 -0.00096 0.00008 -0.00381 D73 -3.13295 -0.00001 0.00022 -0.00030 -0.00007 -3.13302 D74 0.01559 0.00001 0.00043 -0.00038 0.00005 0.01563 D75 0.00133 -0.00003 -0.00124 0.00104 -0.00020 0.00114 D76 -3.13332 -0.00001 -0.00103 0.00095 -0.00008 -3.13339 D77 3.13336 -0.00007 -0.00121 0.00062 -0.00059 3.13277 D78 -0.00580 -0.00006 -0.00097 0.00053 -0.00045 -0.00624 D79 0.00376 0.00000 -0.00018 0.00024 0.00007 0.00383 D80 -3.13540 0.00002 0.00006 0.00015 0.00021 -3.13519 D81 0.00114 0.00002 0.00058 -0.00042 0.00016 0.00130 D82 -3.14075 0.00001 0.00047 -0.00045 0.00002 -3.14073 D83 3.13563 0.00000 0.00037 -0.00033 0.00004 3.13566 D84 -0.00626 -0.00001 0.00026 -0.00037 -0.00011 -0.00636 D85 0.00575 -0.00001 -0.00007 -0.00015 -0.00022 0.00554 D86 3.13975 -0.00002 -0.00015 -0.00008 -0.00024 3.13951 D87 -3.13582 -0.00000 0.00013 -0.00015 -0.00002 -3.13584 D88 -0.00183 -0.00001 0.00005 -0.00008 -0.00004 -0.00186 D89 -3.09230 -0.00002 0.00143 -0.00221 -0.00078 -3.09308 D90 0.04923 -0.00001 0.00131 -0.00206 -0.00075 0.04849 D91 0.04927 -0.00003 0.00123 -0.00221 -0.00099 0.04828 D92 -3.09238 -0.00003 0.00111 -0.00206 -0.00095 -3.09333 D93 3.14063 0.00001 0.00022 -0.00015 0.00007 3.14070 D94 -0.00101 -0.00002 -0.00056 0.00045 -0.00011 -0.00112 D95 -0.00341 -0.00001 -0.00002 -0.00006 -0.00007 -0.00349 D96 3.13813 -0.00003 -0.00080 0.00055 -0.00025 3.13787 D97 3.14022 -0.00002 -0.00042 0.00024 -0.00018 3.14004 D98 -0.00132 0.00001 0.00037 -0.00037 0.00000 -0.00132 D99 -0.00108 -0.00001 -0.00032 0.00028 -0.00004 -0.00112 D100 3.14056 0.00002 0.00047 -0.00033 0.00014 3.14070 D101 -3.14052 -0.00000 0.00001 -0.00005 -0.00004 -3.14056 D102 0.00549 -0.00000 0.00006 -0.00014 -0.00008 0.00541 D103 0.00112 -0.00000 0.00013 -0.00020 -0.00007 0.00105 D104 -3.13605 -0.00001 0.00018 -0.00029 -0.00011 -3.13616 D105 3.14108 0.00000 0.00003 -0.00000 0.00002 3.14111 D106 0.00092 0.00000 -0.00014 0.00022 0.00008 0.00100 D107 -0.00056 0.00000 -0.00009 0.00014 0.00006 -0.00051 D108 -3.14072 0.00000 -0.00026 0.00037 0.00011 -3.14061 D109 -0.00096 0.00000 -0.00008 0.00011 0.00003 -0.00093 D110 -3.14042 0.00000 0.00001 -0.00001 -0.00000 -3.14043 D111 3.13626 0.00000 -0.00013 0.00020 0.00008 3.13634 D112 -0.00320 0.00000 -0.00004 0.00008 0.00004 -0.00316 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14124 -0.00000 -0.00005 0.00005 -0.00001 -3.14125 D115 3.13998 -0.00000 0.00017 -0.00023 -0.00006 3.13992 D116 -0.00111 -0.00000 0.00012 -0.00018 -0.00006 -0.00117 D117 0.00022 0.00000 -0.00002 0.00004 0.00002 0.00024 D118 -3.14047 -0.00000 0.00010 -0.00012 -0.00002 -3.14049 D119 3.13971 0.00000 -0.00010 0.00016 0.00005 3.13976 D120 -0.00099 0.00000 0.00001 0.00000 0.00001 -0.00098 D121 0.00033 -0.00000 0.00006 -0.00009 -0.00003 0.00029 D122 3.14102 -0.00000 -0.00006 0.00006 0.00001 3.14103 D123 3.14142 -0.00000 0.00010 -0.00014 -0.00003 3.14139 D124 -0.00107 0.00000 -0.00001 0.00002 0.00001 -0.00106 Item Value Threshold Converged? Maximum Force 0.000407 0.000002 NO RMS Force 0.000070 0.000001 NO Maximum Displacement 0.034443 0.000006 NO RMS Displacement 0.005884 0.000004 NO Predicted change in Energy=-4.761457D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747508 -1.479337 2.594253 2 9 0 -3.558433 -0.999038 1.739397 3 9 0 -6.957409 -0.991038 -1.488424 4 8 0 -0.809474 0.366358 -1.218307 5 7 0 -2.228494 1.998842 0.840498 6 7 0 1.593739 -1.033221 0.204473 7 7 0 -2.011286 2.777407 -0.253870 8 7 0 -3.899238 3.426499 0.828377 9 7 0 8.769492 0.643475 -1.723768 10 6 0 -1.519888 -0.158270 -0.119234 11 6 0 -0.846482 -1.515702 0.245443 12 6 0 -1.405395 0.828870 1.064893 13 6 0 -2.986841 -0.393791 -0.482776 14 6 0 -0.757771 -2.424668 -0.975503 15 6 0 0.509893 -1.326140 0.859163 16 6 0 -3.939743 -0.801675 0.450315 17 6 0 -3.444052 -0.197515 -1.787603 18 6 0 2.680049 -0.905115 1.041129 19 6 0 -5.275254 -1.008560 0.147697 20 6 0 -4.773625 -0.394030 -2.145306 21 6 0 -3.361212 2.391861 1.454232 22 6 0 2.404347 -1.108986 2.374386 23 6 0 -5.668915 -0.797123 -1.165957 24 6 0 3.986445 -0.576226 0.468037 25 6 0 -3.041915 3.613836 -0.203957 26 6 0 5.139557 -0.489509 1.263981 27 6 0 4.102022 -0.339518 -0.910405 28 6 0 6.367194 -0.176431 0.707796 29 6 0 5.325795 -0.026069 -1.477720 30 6 0 6.471875 0.058769 -0.672664 31 6 0 7.733677 0.380089 -1.250216 32 1 0 -1.491803 -1.980015 1.000475 33 1 0 -0.361216 1.141889 1.157639 34 1 0 -1.724052 0.379228 2.006483 35 1 0 -0.106847 -1.979239 -1.728969 36 1 0 -1.746393 -2.579211 -1.415569 37 1 0 -0.348677 -3.398622 -0.697863 38 1 0 -1.048229 1.308175 -1.286077 39 1 0 -2.720244 0.112464 -2.533898 40 1 0 -5.979359 -1.320008 0.909003 41 1 0 -5.117848 -0.239611 -3.161188 42 1 0 -3.738282 1.902840 2.342179 43 1 0 3.076289 -1.067902 3.219865 44 1 0 -3.166700 4.392362 -0.943294 45 1 0 5.078851 -0.672969 2.332586 46 1 0 3.211291 -0.405454 -1.525816 47 1 0 7.252791 -0.112871 1.331273 48 1 0 5.405863 0.155717 -2.544411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416174 0.000000 3 F 8.733409 4.687423 0.000000 4 O 4.512914 4.262521 6.301793 0.000000 5 N 4.902037 3.400594 6.060190 2.986185 0.000000 6 N 2.574136 5.376061 8.717214 3.123869 4.920101 7 N 5.817441 4.541840 6.339514 2.861407 1.360509 8 N 6.984110 4.531168 5.851035 4.806248 2.197667 9 N 9.354350 12.910039 15.813363 9.596296 11.374014 10 C 3.774826 2.883932 5.668759 1.409923 2.465023 11 C 2.838844 3.139031 6.373774 2.384550 3.823096 12 C 3.507386 2.903752 6.376234 2.404588 1.447991 13 C 4.959020 2.372992 4.139257 2.420693 2.837399 14 C 3.987816 4.152928 6.383878 2.802044 5.002832 15 C 1.757973 4.175294 7.834798 2.986831 4.307507 16 C 5.198655 1.358706 3.591779 3.734592 3.305073 17 C 6.197815 3.618736 3.614258 2.753734 3.634348 18 C 2.544924 6.278140 9.964267 4.347237 5.706751 19 C 6.517739 2.341169 2.346667 4.868219 4.336725 20 C 7.356916 4.115050 2.357292 4.141498 4.595492 21 C 5.759115 3.408579 5.747684 4.213846 1.346916 22 C 1.711904 5.997503 10.128065 5.041104 5.785725 23 C 7.468271 3.596663 1.342314 4.997058 4.866187 24 C 3.978331 7.662918 11.125096 5.170402 6.737594 25 C 6.937587 5.032099 6.179467 4.069252 2.088241 26 C 4.694622 8.725861 12.416274 6.502709 7.788414 27 C 4.983430 8.132587 11.093674 4.971505 6.972017 28 C 6.069362 10.012939 13.528932 7.450440 8.867653 29 C 6.297115 9.498737 12.321055 6.153278 8.157309 30 C 6.768079 10.370345 13.494934 7.308241 9.041569 31 C 8.188038 11.762292 14.756854 8.543222 10.307099 32 H 2.793800 2.404013 6.086505 3.300611 4.049643 33 H 3.188096 3.891556 7.420297 2.539194 2.078864 34 H 3.147752 2.309958 6.440500 3.351998 2.058429 35 H 4.435096 4.990371 6.925649 2.501257 5.189285 36 H 4.848498 3.966641 5.448146 3.097273 5.126482 37 H 3.965262 4.690498 7.077909 3.828612 5.918858 38 H 5.104102 4.558272 6.343952 0.973969 2.528314 39 H 6.391953 4.494334 4.501589 2.333726 3.897022 40 H 6.936584 2.579430 2.610069 5.839262 5.008836 41 H 8.310501 5.198484 2.597454 4.764879 5.419643 42 H 5.623609 2.969274 5.780211 4.859605 2.131601 43 H 2.446199 6.798240 11.083727 6.070719 6.573205 44 H 7.893801 6.034689 6.606636 4.673420 3.129070 45 H 4.413528 8.663767 12.632215 6.954237 7.922259 46 H 4.919189 7.539437 10.185616 4.105704 6.400886 47 H 6.766170 10.855156 14.513844 8.469365 9.725994 48 H 7.125977 10.002153 12.461166 6.358722 8.552084 6 7 8 9 10 6 N 0.000000 7 N 5.265660 0.000000 8 N 7.102898 2.270890 0.000000 9 N 7.617142 11.087807 13.219508 0.000000 10 C 3.250384 2.979563 4.405660 10.444552 0.000000 11 C 2.487799 4.476256 5.838192 10.050214 1.558553 12 C 3.633527 2.429616 3.608721 10.551746 1.545869 13 C 4.675778 3.325748 4.140798 11.867070 1.529570 14 C 2.976251 5.399412 6.881785 10.037039 2.539800 15 C 1.299670 4.943105 6.482975 8.875353 2.537950 16 C 5.543778 4.126094 4.245236 12.974581 2.567889 17 C 5.481434 3.640786 4.492663 12.242631 2.547039 18 C 1.377125 6.103001 7.880048 6.864701 4.420824 19 C 6.869272 5.014807 4.693239 14.264870 3.859666 20 C 6.817136 4.611514 4.919734 13.589339 3.840228 21 C 6.151799 2.211009 1.323497 12.661380 3.517021 22 C 2.317617 6.442794 7.918078 7.770526 4.745695 23 C 7.394590 5.194941 4.994808 14.520815 4.326452 24 C 2.450174 6.909471 8.850743 5.400854 5.553312 25 C 6.576568 1.328270 1.354921 12.273639 4.068479 26 C 3.740455 8.006945 9.860258 4.835983 6.809640 27 C 2.831194 6.893388 9.012569 4.838710 5.680200 28 C 4.875786 8.935820 10.880959 3.515080 7.930344 29 C 4.215729 7.949217 10.116301 3.516800 6.980425 30 C 5.075236 8.917982 11.007031 2.593405 8.013842 31 C 6.466251 10.084847 12.203519 1.168990 9.337956 32 H 3.324246 4.947354 5.920790 10.936105 2.138526 33 H 3.075952 2.718457 4.224389 9.587531 2.159477 34 H 4.031128 3.308015 3.924950 11.139977 2.202103 35 H 2.743199 5.331838 7.081261 9.255704 2.811381 36 H 4.021330 5.487537 6.763031 11.002933 2.755493 37 H 3.190973 6.411297 7.843352 10.026566 3.493770 38 H 3.831954 2.037541 4.133578 9.849927 1.932471 39 H 5.236575 3.578137 4.865978 11.530495 2.710120 40 H 7.611204 5.821227 5.182927 15.110108 4.721630 41 H 7.550026 5.215901 5.553558 13.989433 4.712263 42 H 6.451410 3.238341 2.153844 13.212205 3.902307 43 H 3.360320 7.262001 8.635788 7.731810 5.753421 44 H 7.308631 2.101990 2.146699 12.535389 4.909105 45 H 4.099348 8.298487 9.983705 5.639847 7.058306 46 H 2.450401 6.246900 8.413424 5.659774 4.942027 47 H 5.843081 9.833083 11.711012 3.493669 8.891903 48 H 4.847910 8.193531 10.423945 3.496479 7.344801 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523910 2.528072 0.000000 14 C 1.524729 3.894631 3.055486 0.000000 15 C 1.500780 2.890454 3.859692 2.485908 0.000000 16 C 3.181206 3.075598 1.394650 3.846038 4.499054 17 C 3.552219 3.653262 1.396474 3.582712 4.890077 18 C 3.666381 4.438257 5.890448 4.265495 2.218095 19 C 4.458786 4.381005 2.451994 4.865655 5.837377 20 C 4.732470 4.811011 2.440615 4.649625 6.149083 21 C 4.801467 2.533721 3.413504 5.990031 5.400286 22 C 3.907135 4.470368 6.143272 4.790800 2.435572 23 C 5.075851 5.079187 2.796950 5.177307 6.523698 24 C 4.928422 5.603791 7.040174 5.292271 3.577955 25 C 5.597682 3.470477 4.017691 6.502010 6.176482 26 C 6.158177 6.679383 8.312560 6.598379 4.722035 27 C 5.216041 5.966454 7.101957 5.288637 4.124098 28 C 7.351499 7.845463 9.432002 7.658537 5.970989 29 C 6.579157 7.246015 8.380039 6.558603 5.508549 30 C 7.541898 8.103305 9.471440 7.650291 6.309492 31 C 8.913481 9.438420 10.775777 8.946889 7.716459 32 H 1.096404 2.810952 2.636528 2.154301 2.110524 33 H 2.851382 1.094027 3.455891 4.174672 2.634215 34 H 2.731694 1.091014 2.896309 4.205684 3.035644 35 H 2.158756 4.168618 3.515823 1.090789 2.739587 36 H 2.167913 4.228946 2.680462 1.093121 3.440264 37 H 2.164029 4.700601 4.004396 1.092258 2.730687 38 H 3.218778 2.425771 2.701887 3.756985 3.737568 39 H 3.726478 3.897866 2.129429 3.566081 4.900635 40 H 5.179289 5.055999 3.427840 5.660090 6.489447 41 H 5.610535 5.725707 3.426201 5.344340 7.001088 42 H 4.944213 2.868315 3.717465 6.214322 5.538289 43 H 4.943263 5.322325 7.136212 5.843111 3.496568 44 H 6.457687 4.453479 4.811619 7.230205 7.033309 45 H 6.338449 6.775545 8.547490 6.933834 4.844892 46 H 4.564595 5.435910 6.285293 4.487040 3.719319 47 H 8.291272 8.713325 10.402873 8.650707 6.867429 48 H 7.047606 7.737794 8.659664 6.863691 6.144163 16 17 18 19 20 16 C 0.000000 17 C 2.370442 0.000000 18 C 6.646909 6.782849 0.000000 19 C 1.384908 2.785046 8.005983 0.000000 20 C 2.756588 1.390803 8.122304 2.426344 0.000000 21 C 3.397237 4.149847 6.894747 4.115028 4.765792 22 C 6.636563 7.235793 1.376644 7.996530 8.512464 23 C 2.366937 2.386626 8.636439 1.387575 1.386777 24 C 7.929413 7.774550 1.463993 9.277316 9.143390 25 C 4.553120 4.146811 7.396758 5.145679 4.778142 26 C 9.121030 9.114591 2.504310 10.487315 10.483488 27 C 8.169157 7.598215 2.479999 9.460471 8.961309 28 C 10.329093 10.123636 3.773212 11.685578 11.502407 29 C 9.495740 8.776995 3.757299 10.769843 10.128146 30 C 10.507294 9.981703 4.271312 11.824011 11.350549 31 C 11.855678 11.205536 5.695715 13.157310 12.563162 32 H 2.771926 3.842130 4.308296 3.998181 4.814732 33 H 4.133232 4.469042 3.667846 5.458222 5.721700 34 H 2.953892 4.205488 4.688022 4.241707 5.209143 35 H 4.563664 3.783506 4.073570 5.583595 4.946215 36 H 3.384071 2.948378 5.332105 4.166966 3.804164 37 H 4.578013 4.584318 4.291252 5.540626 5.541013 38 H 3.978363 2.873778 4.920833 5.028987 4.185014 39 H 3.350873 1.084869 6.555871 3.869848 2.150329 40 H 2.153856 3.867745 8.670348 1.082751 3.411749 41 H 3.840156 2.165664 8.883105 3.400703 1.083675 42 H 3.306681 4.642539 7.125469 3.956550 5.146365 43 H 7.547582 8.267234 2.220450 8.898877 9.532067 44 H 5.433024 4.675120 8.135457 5.899680 5.190047 45 H 9.213824 9.478497 2.734228 10.587438 10.825923 46 H 7.429628 6.663735 2.668536 8.670976 8.008919 47 H 11.248260 11.142577 4.649926 12.615666 12.521994 48 H 9.860291 8.889237 4.627260 11.076519 10.202131 21 22 23 24 25 21 C 0.000000 22 C 6.807664 0.000000 23 C 4.728689 8.820932 0.000000 24 C 7.985624 2.533977 9.795137 0.000000 25 C 2.084410 7.656022 5.223325 8.210118 0.000000 26 C 8.977837 3.016310 11.082521 1.403821 9.269777 27 C 8.291671 3.776776 9.784984 1.403385 8.195359 28 C 10.089359 4.399016 12.196889 2.425961 10.184731 29 C 9.481921 4.954421 11.026122 2.425386 9.213575 30 C 10.327469 5.214686 12.180914 2.807450 10.167123 31 C 11.595595 6.614896 13.454456 4.231865 11.298901 32 H 4.776388 4.222121 4.851899 5.680257 5.928294 33 H 3.263491 3.767658 6.109872 4.725423 3.892379 34 H 2.652540 4.403840 5.197126 5.990784 4.133461 35 H 6.311116 4.888861 5.714104 4.852867 6.497906 36 H 5.962797 5.809816 4.315590 6.358093 6.442065 37 H 6.872887 4.718081 5.940694 5.302690 7.528083 38 H 3.746140 5.582288 5.079118 5.654717 3.234477 39 H 4.638067 7.200321 3.375392 7.380080 4.218020 40 H 4.574925 8.513425 2.162231 10.003245 5.848937 41 H 5.595759 9.379862 2.143698 9.806770 5.282401 42 H 1.081561 6.841347 4.829510 8.326439 3.145671 43 H 7.518566 1.080754 9.787101 2.939845 8.430519 44 H 3.128573 8.503433 5.765536 8.823049 1.080875 45 H 9.022159 2.710135 11.303525 2.163159 9.526678 46 H 7.739732 4.044464 8.896120 2.146037 7.550138 47 H 10.906231 5.058433 13.178575 3.410116 11.055599 48 H 9.891972 5.899419 11.200837 3.409594 9.423443 26 27 28 29 30 26 C 0.000000 27 C 2.413903 0.000000 28 C 1.383637 2.788579 0.000000 29 C 2.786823 1.384817 2.425613 0.000000 30 C 2.413767 2.414820 1.404260 1.403143 0.000000 31 C 3.715756 3.717825 2.451693 2.452472 1.424415 32 H 6.801910 6.134621 8.068607 7.512590 8.389053 33 H 5.738577 5.137301 6.871086 6.375840 7.156416 34 H 6.958099 6.554996 8.213623 7.874280 8.628658 35 H 6.221077 4.590567 7.148506 5.778547 6.967700 36 H 7.678746 6.282943 8.724237 7.519191 8.663185 37 H 6.514021 5.404813 7.580324 6.646948 7.646837 38 H 6.929874 5.420434 7.821003 6.514992 7.647827 39 H 8.750012 7.027327 9.652645 8.116246 9.378812 40 H 11.155538 10.291057 12.401033 11.626575 12.626794 41 H 11.174029 9.491154 12.119373 10.580612 11.857633 42 H 9.257530 8.779399 10.445823 10.023463 10.804499 43 H 2.901223 4.317615 4.235005 5.311591 5.286887 44 H 9.884261 8.673296 10.700237 9.588045 10.571442 45 H 1.085938 3.403289 2.132210 3.872711 3.392268 46 H 3.392379 1.084656 3.873137 2.148808 3.402173 47 H 2.147591 3.873479 1.084918 3.407534 2.157557 48 H 3.871832 2.148310 3.407540 1.085029 2.156205 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.479705 3.324036 0.000000 34 H 10.002736 2.575271 1.777502 0.000000 35 H 8.201796 3.060714 4.258950 4.704394 0.000000 36 H 9.932599 2.502223 4.731459 4.523638 1.773780 37 H 8.939138 2.490690 4.905027 4.845337 1.770963 38 H 8.830884 4.029550 2.543893 3.487210 3.448107 39 H 10.535840 4.287112 4.500241 4.656030 3.442815 40 H 13.985704 4.536754 6.138916 4.711635 6.471467 41 H 13.007595 5.787629 6.571634 6.213344 5.494332 42 H 12.117340 4.682243 3.658792 2.547785 6.695679 43 H 6.615857 5.159953 4.577378 5.158464 5.954314 44 H 11.619412 6.869549 4.780191 5.185331 7.111771 45 H 4.581867 6.830548 5.853933 6.891513 6.715209 46 H 4.598370 5.566012 4.728425 6.119679 3.678058 47 H 2.671768 8.947826 7.718658 9.015641 8.186128 48 H 2.672827 8.043965 6.923649 8.461460 5.967659 36 37 38 39 40 36 H 0.000000 37 H 1.772046 0.000000 38 H 3.951704 4.794716 0.000000 39 H 3.073135 4.617692 2.404664 0.000000 40 H 4.990714 6.213472 6.003479 4.952512 0.000000 41 H 4.459554 6.228348 4.740620 2.503190 4.298362 42 H 6.178760 6.988332 4.555684 5.293201 4.178896 43 H 6.857810 5.701863 6.554457 8.252202 9.349246 44 H 7.130437 8.288601 3.757343 4.587686 6.631231 45 H 8.016631 6.787552 7.386526 9.226345 11.168225 46 H 5.414426 4.724186 4.597555 6.038839 9.551586 47 H 9.726936 8.526187 8.819118 10.698212 13.293807 48 H 7.740083 7.011262 6.675843 8.126229 11.988625 41 42 43 44 45 41 H 0.000000 42 H 6.064681 0.000000 43 H 10.418627 7.485588 0.000000 44 H 5.493743 4.161581 9.280155 0.000000 45 H 11.590601 9.185680 2.225643 10.216558 0.000000 46 H 8.489788 8.281677 4.793595 8.002320 4.294952 47 H 13.161724 11.220014 4.682097 11.577416 2.458120 48 H 10.549180 10.514115 6.336485 9.695441 4.957698 46 47 48 46 H 0.000000 47 H 4.958053 0.000000 48 H 2.483666 4.301652 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2930362 0.0608950 0.0595625 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6610181499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= 0.000406 0.000534 -0.000257 Rot= 1.000000 -0.000016 -0.000026 0.000001 Ang= -0.00 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 594. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3209 501. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1463 487. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990229 A.U. after 9 cycles NFock= 9 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 -0.000043370 -0.000002455 0.000002288 2 9 0.000043756 -0.000042306 0.000033711 3 9 0.000138243 0.000031535 0.000037865 4 8 -0.000015152 0.000067933 0.000007889 5 7 0.000105638 -0.000124519 0.000104527 6 7 -0.000087840 -0.000040254 0.000115464 7 7 -0.000105706 0.000059083 0.000043783 8 7 0.000243337 -0.000143266 -0.000042908 9 7 -0.000055128 -0.000009315 0.000031788 10 6 0.000038068 0.000061698 -0.000053346 11 6 0.000014315 -0.000025756 -0.000045914 12 6 -0.000059547 0.000016266 0.000042449 13 6 -0.000046725 0.000005996 0.000066821 14 6 -0.000012423 -0.000068920 -0.000056093 15 6 0.000032778 0.000033876 -0.000044072 16 6 -0.000033550 0.000014209 -0.000077517 17 6 -0.000055473 -0.000010137 -0.000073209 18 6 -0.000013196 0.000009617 0.000014526 19 6 0.000077568 0.000014457 0.000025295 20 6 0.000056645 -0.000011957 0.000038872 21 6 -0.000135088 -0.000005589 0.000097872 22 6 0.000054034 0.000007901 -0.000016781 23 6 -0.000206457 -0.000041126 -0.000098237 24 6 0.000059133 -0.000007546 0.000046957 25 6 -0.000072490 0.000185449 -0.000168383 26 6 0.000024639 0.000022466 -0.000049413 27 6 0.000029067 0.000007907 -0.000125428 28 6 -0.000097684 -0.000024459 0.000019877 29 6 -0.000038896 -0.000019170 0.000111385 30 6 0.000015753 0.000014619 -0.000042493 31 6 0.000074179 0.000016590 -0.000029336 32 1 -0.000059920 -0.000021196 0.000059931 33 1 0.000019366 -0.000019193 -0.000028961 34 1 0.000024432 0.000016818 0.000013202 35 1 0.000003786 0.000021357 0.000029543 36 1 0.000015108 -0.000007643 0.000000891 37 1 0.000001332 0.000003171 -0.000011719 38 1 0.000004082 0.000013171 -0.000050573 39 1 0.000041570 0.000024742 0.000036974 40 1 -0.000010320 0.000001352 -0.000006003 41 1 -0.000014986 0.000002148 -0.000006623 42 1 0.000004825 -0.000049656 0.000019752 43 1 0.000025889 -0.000018873 -0.000002426 44 1 0.000002096 0.000029529 -0.000016071 45 1 -0.000014210 -0.000002949 0.000033835 46 1 -0.000007767 0.000003805 0.000026831 47 1 0.000022965 0.000001315 0.000007367 48 1 0.000013325 0.000009277 -0.000024191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243337 RMS 0.000058909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215734 RMS 0.000037214 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= -4.53D-06 DEPred=-4.76D-06 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 4.1561D-01 7.4995D-02 Trust test= 9.52D-01 RLast= 2.50D-02 DXMaxT set to 2.47D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00338 0.00440 0.00591 0.00762 0.00959 Eigenvalues --- 0.01037 0.01113 0.01270 0.01516 0.01651 Eigenvalues --- 0.01675 0.01697 0.01759 0.01759 0.01801 Eigenvalues --- 0.01953 0.02043 0.02044 0.02121 0.02129 Eigenvalues --- 0.02150 0.02171 0.02171 0.02173 0.02187 Eigenvalues --- 0.02208 0.02214 0.02230 0.02235 0.02254 Eigenvalues --- 0.02257 0.02262 0.02274 0.02343 0.02455 Eigenvalues --- 0.02513 0.02551 0.02810 0.03902 0.04884 Eigenvalues --- 0.05001 0.05417 0.05617 0.05698 0.05712 Eigenvalues --- 0.06053 0.06568 0.07487 0.09258 0.12727 Eigenvalues --- 0.14859 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16010 0.16032 0.16243 0.16874 Eigenvalues --- 0.17082 0.18834 0.19927 0.21907 0.22157 Eigenvalues --- 0.22390 0.22698 0.23279 0.23601 0.23811 Eigenvalues --- 0.23953 0.24571 0.24736 0.24835 0.24927 Eigenvalues --- 0.25000 0.25000 0.25000 0.25049 0.26236 Eigenvalues --- 0.27686 0.28227 0.28622 0.29528 0.29880 Eigenvalues --- 0.30456 0.32204 0.32869 0.33369 0.34160 Eigenvalues --- 0.34318 0.34507 0.34558 0.34782 0.35202 Eigenvalues --- 0.35318 0.35364 0.35378 0.35452 0.35541 Eigenvalues --- 0.35661 0.35772 0.35873 0.35911 0.35983 Eigenvalues --- 0.36554 0.38967 0.41409 0.41696 0.42192 Eigenvalues --- 0.42818 0.42965 0.43944 0.45043 0.45555 Eigenvalues --- 0.46659 0.46728 0.46973 0.47050 0.47207 Eigenvalues --- 0.47548 0.48011 0.48421 0.49009 0.51280 Eigenvalues --- 0.52430 0.52875 0.54500 0.55392 0.58865 Eigenvalues --- 0.61235 0.64210 1.22137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.67355739D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90689 0.12089 0.02582 -0.03608 -0.04389 RFO-DIIS coefs: 0.02637 Iteration 1 RMS(Cart)= 0.00209408 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32209 0.00002 -0.00001 0.00010 0.00008 3.32217 R2 3.23503 0.00007 -0.00000 0.00023 0.00023 3.23526 R3 2.56758 0.00005 0.00000 0.00012 0.00012 2.56770 R4 2.53661 -0.00015 0.00000 -0.00027 -0.00027 2.53633 R5 2.66437 0.00006 -0.00006 0.00008 0.00002 2.66439 R6 1.84054 0.00001 -0.00000 0.00001 0.00001 1.84055 R7 2.57099 0.00014 -0.00007 0.00021 0.00015 2.57114 R8 2.73631 -0.00006 0.00001 -0.00015 -0.00014 2.73616 R9 2.54530 -0.00000 0.00004 0.00002 0.00006 2.54536 R10 2.45602 -0.00011 -0.00001 -0.00018 -0.00019 2.45583 R11 2.60239 -0.00001 -0.00004 -0.00004 -0.00009 2.60230 R12 2.51007 -0.00001 0.00002 0.00000 0.00002 2.51009 R13 2.50105 0.00001 -0.00006 -0.00004 -0.00010 2.50094 R14 2.56043 -0.00001 -0.00003 -0.00006 -0.00009 2.56034 R15 2.20907 -0.00006 -0.00000 -0.00005 -0.00006 2.20901 R16 2.94524 0.00008 -0.00010 0.00028 0.00018 2.94542 R17 2.92127 0.00001 -0.00004 0.00006 0.00002 2.92129 R18 2.89047 0.00002 0.00002 -0.00005 -0.00003 2.89044 R19 2.88132 0.00005 -0.00002 0.00010 0.00009 2.88141 R20 2.83606 0.00002 -0.00003 0.00005 0.00002 2.83608 R21 2.07190 0.00009 0.00000 0.00022 0.00022 2.07212 R22 2.06741 0.00001 0.00000 0.00003 0.00004 2.06745 R23 2.06172 -0.00000 0.00001 0.00004 0.00005 2.06177 R24 2.63551 -0.00006 0.00003 -0.00017 -0.00014 2.63537 R25 2.63895 0.00001 -0.00002 -0.00001 -0.00003 2.63892 R26 2.06129 -0.00001 0.00001 -0.00006 -0.00005 2.06125 R27 2.06570 -0.00001 -0.00000 -0.00001 -0.00001 2.06569 R28 2.06407 -0.00000 0.00000 -0.00000 0.00000 2.06407 R29 2.61710 -0.00003 0.00001 -0.00005 -0.00004 2.61705 R30 2.62824 -0.00001 0.00001 -0.00002 -0.00002 2.62822 R31 2.05011 0.00001 0.00000 0.00002 0.00002 2.05013 R32 2.60148 -0.00003 0.00002 -0.00004 -0.00002 2.60146 R33 2.76655 0.00003 -0.00002 0.00006 0.00004 2.76659 R34 2.62214 0.00005 -0.00002 0.00009 0.00007 2.62221 R35 2.04610 0.00000 -0.00000 0.00001 0.00000 2.04611 R36 2.62063 0.00001 -0.00002 0.00004 0.00002 2.62065 R37 2.04785 0.00001 -0.00001 0.00002 0.00001 2.04786 R38 2.04385 0.00003 -0.00000 0.00010 0.00009 2.04395 R39 2.04233 0.00001 -0.00001 0.00003 0.00003 2.04236 R40 2.65284 -0.00003 -0.00001 -0.00009 -0.00011 2.65273 R41 2.65201 0.00005 -0.00005 0.00007 0.00002 2.65203 R42 2.04256 0.00004 -0.00002 0.00009 0.00007 2.04263 R43 2.61470 -0.00005 0.00002 -0.00007 -0.00005 2.61464 R44 2.05213 0.00003 0.00000 0.00010 0.00010 2.05223 R45 2.61692 -0.00004 0.00002 -0.00005 -0.00003 2.61689 R46 2.04970 -0.00001 0.00001 -0.00000 0.00001 2.04971 R47 2.65367 0.00002 -0.00003 0.00001 -0.00002 2.65365 R48 2.05020 0.00002 -0.00000 0.00006 0.00006 2.05025 R49 2.65156 -0.00001 -0.00001 -0.00004 -0.00006 2.65150 R50 2.05041 0.00003 -0.00001 0.00007 0.00006 2.05047 R51 2.69175 0.00002 0.00003 0.00007 0.00010 2.69185 A1 1.55600 0.00001 -0.00004 0.00002 -0.00002 1.55598 A2 1.86559 0.00008 -0.00009 0.00043 0.00034 1.86592 A3 2.09011 0.00007 -0.00003 0.00014 0.00011 2.09022 A4 1.91113 -0.00004 0.00000 -0.00013 -0.00012 1.91101 A5 2.26946 -0.00002 0.00001 -0.00007 -0.00006 2.26941 A6 1.95278 0.00008 -0.00003 0.00025 0.00022 1.95300 A7 1.77854 0.00012 -0.00014 0.00047 0.00033 1.77887 A8 1.78356 0.00022 -0.00021 0.00073 0.00052 1.78408 A9 1.86374 0.00009 -0.00017 0.00068 0.00051 1.86425 A10 1.89884 -0.00002 -0.00012 0.00024 0.00012 1.89895 A11 1.93399 -0.00003 0.00005 0.00006 0.00011 1.93410 A12 1.92296 -0.00007 0.00005 -0.00040 -0.00034 1.92262 A13 1.91334 -0.00005 0.00013 -0.00055 -0.00043 1.91292 A14 1.92988 0.00008 0.00006 -0.00001 0.00005 1.92993 A15 1.93584 0.00006 -0.00003 0.00019 0.00016 1.93600 A16 1.95646 -0.00002 -0.00008 -0.00002 -0.00010 1.95636 A17 1.85008 -0.00003 0.00005 -0.00022 -0.00017 1.84991 A18 1.92855 -0.00002 -0.00004 0.00004 0.00000 1.92856 A19 1.91052 0.00000 0.00009 0.00008 0.00017 1.91069 A20 1.87950 0.00001 0.00002 -0.00009 -0.00007 1.87943 A21 1.93387 0.00002 -0.00005 0.00018 0.00013 1.93400 A22 1.90128 0.00002 0.00003 0.00016 0.00019 1.90147 A23 1.87624 -0.00002 0.00001 -0.00004 -0.00003 1.87621 A24 1.89476 -0.00004 -0.00003 -0.00028 -0.00031 1.89445 A25 1.95657 0.00002 0.00003 0.00004 0.00007 1.95664 A26 1.90024 0.00000 0.00003 -0.00006 -0.00003 1.90021 A27 2.14278 0.00000 0.00007 -0.00013 -0.00006 2.14272 A28 2.11115 -0.00002 -0.00005 0.00006 0.00001 2.11116 A29 2.02923 0.00001 -0.00002 0.00007 0.00005 2.02929 A30 1.92240 -0.00005 -0.00001 -0.00039 -0.00040 1.92200 A31 1.93267 0.00002 -0.00000 0.00011 0.00011 1.93279 A32 1.92818 0.00001 0.00001 0.00007 0.00009 1.92827 A33 1.89584 0.00002 -0.00000 0.00013 0.00013 1.89597 A34 1.89252 0.00001 -0.00001 0.00005 0.00004 1.89256 A35 1.89125 -0.00001 0.00001 0.00004 0.00005 1.89130 A36 1.98679 -0.00004 0.00004 -0.00014 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3.12753 -0.00001 -0.00007 -0.00016 -0.00022 3.12730 D26 0.01885 0.00001 0.00013 0.00004 0.00018 0.01903 D27 -3.13143 0.00001 -0.00003 0.00065 0.00062 -3.13081 D28 -0.00824 -0.00001 -0.00001 -0.00012 -0.00012 -0.00837 D29 -3.14086 0.00000 -0.00006 0.00018 0.00013 -3.14073 D30 -0.92980 0.00001 0.00141 0.00025 0.00166 -0.92813 D31 1.23509 0.00001 0.00128 0.00043 0.00171 1.23680 D32 -3.00205 -0.00001 0.00129 0.00018 0.00147 -3.00058 D33 -2.98917 0.00002 0.00163 -0.00021 0.00141 -2.98775 D34 -0.82428 0.00002 0.00149 -0.00003 0.00146 -0.82282 D35 1.22176 0.00000 0.00150 -0.00028 0.00122 1.22298 D36 1.16635 0.00000 0.00144 0.00042 0.00185 1.16820 D37 -2.95195 0.00001 0.00130 0.00060 0.00190 -2.95005 D38 -0.90591 -0.00001 0.00131 0.00035 0.00166 -0.90425 D39 1.28503 -0.00000 0.00091 -0.00018 0.00073 1.28576 D40 -0.80217 -0.00002 0.00093 -0.00032 0.00062 -0.80155 D41 -2.90202 -0.00000 0.00090 -0.00008 0.00082 -2.90120 D42 -2.96054 0.00005 0.00066 0.00055 0.00121 -2.95932 D43 1.23545 0.00004 0.00068 0.00042 0.00110 1.23655 D44 -0.86440 0.00005 0.00065 0.00066 0.00131 -0.86310 D45 -0.84269 -0.00001 0.00089 -0.00041 0.00048 -0.84221 D46 -2.92989 -0.00002 0.00092 -0.00054 0.00037 -2.92952 D47 1.25344 -0.00001 0.00088 -0.00031 0.00058 1.25402 D48 -3.04524 -0.00001 0.00003 -0.00069 -0.00066 -3.04590 D49 0.08842 0.00001 0.00003 0.00005 0.00008 0.08851 D50 1.18520 -0.00008 0.00013 -0.00122 -0.00109 1.18412 D51 -1.96432 -0.00006 0.00014 -0.00048 -0.00034 -1.96466 D52 -0.93832 -0.00000 -0.00006 -0.00035 -0.00041 -0.93873 D53 2.19534 0.00002 -0.00005 0.00039 0.00034 2.19568 D54 1.11959 0.00000 -0.00028 0.00024 -0.00004 1.11955 D55 -0.97780 0.00000 -0.00027 0.00026 -0.00001 -0.97781 D56 -3.07322 -0.00001 -0.00029 0.00009 -0.00020 -3.07342 D57 -1.06113 0.00000 -0.00012 0.00009 -0.00003 -1.06116 D58 3.12467 0.00000 -0.00011 0.00012 0.00000 3.12467 D59 1.02925 -0.00001 -0.00013 -0.00005 -0.00019 1.02906 D60 -3.12820 0.00000 -0.00018 0.00013 -0.00005 -3.12825 D61 1.05760 0.00000 -0.00017 0.00016 -0.00002 1.05758 D62 -1.03782 -0.00001 -0.00019 -0.00001 -0.00021 -1.03803 D63 1.78853 -0.00004 -0.00009 -0.00090 -0.00098 1.78755 D64 -1.34360 -0.00004 -0.00001 -0.00088 -0.00089 -1.34449 D65 -2.32570 0.00001 -0.00021 -0.00063 -0.00085 -2.32655 D66 0.82535 0.00000 -0.00014 -0.00062 -0.00075 0.82460 D67 -0.23981 0.00001 -0.00011 -0.00057 -0.00068 -0.24049 D68 2.91124 0.00000 -0.00004 -0.00055 -0.00059 2.91066 D69 0.00148 -0.00001 -0.00004 0.00022 0.00019 0.00167 D70 3.13020 0.00001 -0.00002 0.00047 0.00046 3.13065 D71 -3.13253 -0.00003 -0.00004 -0.00049 -0.00052 -3.13306 D72 -0.00381 -0.00001 -0.00002 -0.00024 -0.00025 -0.00407 D73 -3.13302 -0.00002 0.00005 -0.00069 -0.00064 -3.13366 D74 0.01563 -0.00002 0.00011 -0.00079 -0.00068 0.01495 D75 0.00114 0.00000 0.00005 0.00001 0.00006 0.00119 D76 -3.13339 -0.00000 0.00012 -0.00010 0.00002 -3.13338 D77 3.13277 0.00003 -0.00001 0.00052 0.00052 3.13329 D78 -0.00624 0.00002 -0.00000 0.00040 0.00040 -0.00584 D79 0.00383 0.00001 -0.00003 0.00028 0.00025 0.00408 D80 -3.13519 0.00000 -0.00002 0.00016 0.00014 -3.13505 D81 0.00130 0.00000 -0.00003 0.00016 0.00013 0.00143 D82 -3.14073 -0.00000 0.00001 -0.00006 -0.00006 -3.14078 D83 3.13566 0.00001 -0.00010 0.00027 0.00017 3.13583 D84 -0.00636 0.00000 -0.00006 0.00005 -0.00002 -0.00638 D85 0.00554 -0.00000 0.00006 -0.00024 -0.00018 0.00536 D86 3.13951 -0.00001 0.00007 -0.00056 -0.00048 3.13903 D87 -3.13584 0.00000 -0.00003 0.00014 0.00012 -3.13572 D88 -0.00186 -0.00001 -0.00001 -0.00018 -0.00019 -0.00205 D89 -3.09308 -0.00001 -0.00008 -0.00076 -0.00084 -3.09392 D90 0.04849 -0.00001 -0.00006 -0.00074 -0.00080 0.04769 D91 0.04828 -0.00002 0.00000 -0.00115 -0.00115 0.04714 D92 -3.09333 -0.00002 0.00003 -0.00113 -0.00111 -3.09444 D93 3.14070 0.00000 -0.00004 0.00012 0.00008 3.14078 D94 -0.00112 -0.00000 0.00004 -0.00009 -0.00005 -0.00117 D95 -0.00349 0.00001 -0.00004 0.00023 0.00020 -0.00329 D96 3.13787 0.00000 0.00004 0.00003 0.00007 3.13794 D97 3.14004 -0.00001 0.00007 -0.00033 -0.00026 3.13978 D98 -0.00132 -0.00000 -0.00001 -0.00012 -0.00013 -0.00145 D99 -0.00112 -0.00000 0.00003 -0.00011 -0.00008 -0.00120 D100 3.14070 0.00000 -0.00005 0.00010 0.00005 3.14075 D101 -3.14056 -0.00000 0.00001 -0.00008 -0.00007 -3.14063 D102 0.00541 -0.00000 0.00001 -0.00013 -0.00012 0.00529 D103 0.00105 -0.00000 -0.00001 -0.00010 -0.00011 0.00094 D104 -3.13616 -0.00000 -0.00001 -0.00015 -0.00016 -3.13632 D105 3.14111 0.00000 -0.00002 0.00007 0.00005 3.14116 D106 0.00100 0.00000 0.00000 0.00013 0.00013 0.00113 D107 -0.00051 0.00000 0.00000 0.00009 0.00009 -0.00042 D108 -3.14061 0.00000 0.00002 0.00015 0.00017 -3.14044 D109 -0.00093 0.00000 0.00001 0.00004 0.00005 -0.00088 D110 -3.14043 0.00000 -0.00000 0.00002 0.00002 -3.14041 D111 3.13634 0.00000 0.00001 0.00009 0.00010 3.13644 D112 -0.00316 0.00000 0.00000 0.00007 0.00007 -0.00309 D113 -0.00015 -0.00000 0.00000 -0.00001 -0.00001 -0.00016 D114 -3.14125 -0.00000 0.00001 -0.00004 -0.00003 -3.14127 D115 3.13992 -0.00000 -0.00002 -0.00007 -0.00009 3.13983 D116 -0.00117 -0.00000 -0.00001 -0.00010 -0.00011 -0.00128 D117 0.00024 0.00000 -0.00000 0.00003 0.00003 0.00028 D118 -3.14049 0.00000 -0.00001 0.00001 0.00000 -3.14049 D119 3.13976 0.00000 0.00001 0.00006 0.00006 3.13982 D120 -0.00098 0.00000 -0.00000 0.00004 0.00003 -0.00094 D121 0.00029 -0.00000 -0.00000 -0.00005 -0.00005 0.00024 D122 3.14103 -0.00000 0.00001 -0.00003 -0.00002 3.14101 D123 3.14139 -0.00000 -0.00001 -0.00002 -0.00004 3.14135 D124 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 Item Value Threshold Converged? Maximum Force 0.000216 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.007627 0.000006 NO RMS Displacement 0.002094 0.000004 NO Predicted change in Energy=-8.252834D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745919 -1.477821 2.593490 2 9 0 -3.555542 -0.999530 1.739274 3 9 0 -6.958091 -0.992713 -1.484918 4 8 0 -0.810395 0.367403 -1.220970 5 7 0 -2.228061 1.999189 0.840232 6 7 0 1.593763 -1.032939 0.204177 7 7 0 -2.012585 2.778690 -0.253911 8 7 0 -3.899791 3.425423 0.830230 9 7 0 8.770685 0.640918 -1.721984 10 6 0 -1.519725 -0.157306 -0.121222 11 6 0 -0.846426 -1.514939 0.243311 12 6 0 -1.404097 0.829609 1.062995 13 6 0 -2.987002 -0.393063 -0.483236 14 6 0 -0.756674 -2.423524 -0.977900 15 6 0 0.509469 -1.325405 0.858126 16 6 0 -3.938606 -0.801783 0.450704 17 6 0 -3.445583 -0.197003 -1.787598 18 6 0 2.679601 -0.904554 1.041329 19 6 0 -5.274281 -1.009417 0.149430 20 6 0 -4.775354 -0.394478 -2.143997 21 6 0 -3.360665 2.390844 1.455120 22 6 0 2.403095 -1.107898 2.374487 23 6 0 -5.669494 -0.798175 -1.163832 24 6 0 3.986350 -0.576282 0.468624 25 6 0 -3.043794 3.614356 -0.202852 26 6 0 5.138944 -0.488297 1.265079 27 6 0 4.102665 -0.341430 -0.910081 28 6 0 6.366845 -0.175908 0.709160 29 6 0 5.326775 -0.028670 -1.477009 30 6 0 6.472441 0.057380 -0.671543 31 6 0 7.734617 0.377998 -1.248801 32 1 0 -1.492318 -1.979470 0.997892 33 1 0 -0.359838 1.142903 1.154142 34 1 0 -1.721073 0.379579 2.004996 35 1 0 -0.105206 -1.977419 -1.730460 36 1 0 -1.744890 -2.578115 -1.418851 37 1 0 -0.347499 -3.397484 -0.700390 38 1 0 -1.049334 1.309166 -1.288946 39 1 0 -2.722459 0.113617 -2.534307 40 1 0 -5.977440 -1.321398 0.911394 41 1 0 -5.120785 -0.240201 -3.159499 42 1 0 -3.736835 1.900597 2.342833 43 1 0 3.074702 -1.066898 3.220253 44 1 0 -3.169816 4.393369 -0.941521 45 1 0 5.077535 -0.670192 2.333966 46 1 0 3.212149 -0.408241 -1.525716 47 1 0 7.252147 -0.111350 1.333007 48 1 0 5.407555 0.151681 -2.543926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.411464 0.000000 3 F 8.730435 4.687515 0.000000 4 O 4.514097 4.262322 6.301885 0.000000 5 N 4.899803 3.400411 6.060609 2.986814 0.000000 6 N 2.574020 5.373359 8.717159 3.126016 4.919828 7 N 5.816779 4.541855 6.340102 2.862651 1.360588 8 N 6.980939 4.530461 5.850900 4.806587 2.197481 9 N 9.354638 12.907643 15.815162 9.598068 11.374633 10 C 3.774462 2.883633 5.668633 1.409935 2.465077 11 C 2.839063 3.137334 6.372750 2.385085 3.822869 12 C 3.505598 2.903759 6.376485 2.404707 1.447915 13 C 4.957584 2.372887 4.139142 2.420781 2.837328 14 C 3.988354 4.152645 6.384501 2.802007 5.003097 15 C 1.758017 4.172162 7.833581 2.988358 4.306660 16 C 5.195511 1.358770 3.591709 3.734595 3.305018 17 C 6.197024 3.618696 3.614205 2.753877 3.634709 18 C 2.544989 6.274803 9.963674 4.349246 5.705901 19 C 6.514264 2.341317 2.346612 4.868256 4.336862 20 C 7.355397 4.115073 2.357246 4.141660 4.596082 21 C 5.755561 3.407838 5.747500 4.214220 1.346949 22 C 1.712027 5.993379 10.126207 5.042850 5.784076 23 C 7.465716 3.596855 1.342170 4.997268 4.866722 24 C 3.978469 7.659884 11.125220 5.172430 6.737214 25 C 6.936261 5.032065 6.179846 4.070299 2.088590 26 C 4.694945 8.722403 12.415924 6.504406 7.787224 27 C 4.983386 8.130210 11.094815 4.973656 6.972818 28 C 6.069636 10.009658 13.529045 7.452071 8.866828 29 C 6.297082 9.496452 12.322636 6.155265 8.158270 30 C 6.768333 10.367716 13.496053 7.310108 9.041837 31 C 8.188355 11.759841 14.758396 8.545063 10.307632 32 H 2.794153 2.401421 6.083807 3.300936 4.049186 33 H 3.187885 3.891647 7.420406 2.538810 2.078948 34 H 3.143614 2.310373 6.441199 3.352065 2.058361 35 H 4.435150 4.990004 6.927623 2.501013 5.189257 36 H 4.849088 3.967889 5.449341 3.096533 5.127243 37 H 3.966146 4.689742 7.078017 3.828792 5.918962 38 H 5.105246 4.558647 6.344324 0.973976 2.529610 39 H 6.391918 4.494065 4.501751 2.333506 3.897092 40 H 6.932350 2.579646 2.609984 5.839297 5.008913 41 H 8.309440 5.198513 2.597343 4.765138 5.420384 42 H 5.618863 2.967808 5.779222 4.859571 2.131649 43 H 2.446410 6.793966 11.081565 6.072534 6.571506 44 H 7.893044 6.034799 6.607283 4.674758 3.129480 45 H 4.413900 8.659800 12.631080 6.955709 7.920137 46 H 4.918755 7.537335 10.187102 4.107962 6.402290 47 H 6.766613 10.851730 14.513729 8.470925 9.724790 48 H 7.125950 10.000410 12.463560 6.360790 8.553856 6 7 8 9 10 6 N 0.000000 7 N 5.267268 0.000000 8 N 7.102681 2.270500 0.000000 9 N 7.617093 11.090727 13.221506 0.000000 10 C 3.250604 2.980032 4.405216 10.444718 0.000000 11 C 2.487645 4.476875 5.837353 10.049822 1.558648 12 C 3.632330 2.429694 3.608451 10.550730 1.545879 13 C 4.676044 3.325973 4.139954 11.867890 1.529554 14 C 2.975834 5.400417 6.881766 10.035688 2.540057 15 C 1.299569 4.943782 6.481722 8.875308 2.537953 16 C 5.542682 4.126237 4.244387 12.974130 2.567769 17 C 5.482788 3.641487 4.492360 12.245147 2.547021 18 C 1.377080 6.104141 7.879192 6.864815 4.420887 19 C 6.868303 5.015087 4.692602 14.264883 3.859539 20 C 6.818153 4.612409 4.919785 13.592105 3.840182 21 C 6.150895 2.211002 1.323442 12.661986 3.516672 22 C 2.317516 6.443001 7.915939 7.770820 4.745598 23 C 7.394692 5.195663 4.994689 14.522441 4.326469 24 C 2.450089 6.911231 8.850741 5.400945 5.553406 25 C 6.577990 1.328283 1.354875 12.277255 4.068769 26 C 3.740382 8.007803 9.859262 4.836033 6.809498 27 C 2.830961 6.896520 9.014276 4.838864 5.680446 28 C 4.875635 8.937113 10.880628 3.515127 7.930187 29 C 4.215486 7.952575 10.118480 3.516941 6.980635 30 C 5.075153 8.920516 11.008280 2.593428 8.013966 31 C 6.466217 10.087669 12.205270 1.168960 9.338138 32 H 3.324124 4.947502 5.919199 10.935876 2.138562 33 H 3.074619 2.718453 4.224463 9.585955 2.159267 34 H 4.028188 3.308077 3.924800 11.137130 2.202178 35 H 2.742510 5.332811 7.081435 9.254037 2.811285 36 H 4.020994 5.488543 6.763463 11.001427 2.755876 37 H 3.190269 6.412252 7.843063 10.024651 3.494038 38 H 3.834167 2.039277 4.134556 9.852251 1.932715 39 H 5.238669 3.578651 4.865622 11.533875 2.709788 40 H 7.609631 5.821403 5.182231 15.109354 4.721507 41 H 7.551682 5.216997 5.553878 13.993418 4.712285 42 H 6.449400 3.238389 2.153977 13.211646 3.901552 43 H 3.360216 7.262152 8.633466 7.732178 5.753397 44 H 7.310891 2.102184 2.146831 12.540557 4.909617 45 H 4.099299 8.298294 9.981366 5.639956 7.057962 46 H 2.449887 6.250749 8.415887 5.660087 4.942287 47 H 5.843020 9.833915 11.710135 3.493543 8.891716 48 H 4.847721 8.197794 10.427320 3.496510 7.345215 11 12 13 14 15 11 C 0.000000 12 C 2.545542 0.000000 13 C 2.523597 2.528111 0.000000 14 C 1.524776 3.894520 3.056440 0.000000 15 C 1.500790 2.889255 3.859252 2.485956 0.000000 16 C 3.180123 3.075724 1.394578 3.846511 4.497282 17 C 3.552065 3.653420 1.396458 3.583746 4.890356 18 C 3.666369 4.436708 5.890357 4.265272 2.218141 19 C 4.457608 4.381204 2.451898 4.866143 5.835569 20 C 4.731929 4.811296 2.440560 4.650441 6.148880 21 C 4.800523 2.533648 3.412769 5.989866 5.398597 22 C 3.907297 4.468630 6.142532 4.790982 2.435667 23 C 5.075017 5.079573 2.796980 5.178043 6.522720 24 C 4.928241 5.602385 7.040400 5.291598 3.577932 25 C 5.597960 3.470704 4.017617 6.502892 6.176778 26 C 6.158137 6.677507 8.312441 6.598058 4.722118 27 C 5.215451 5.965634 7.102692 5.287049 4.123811 28 C 7.351278 7.843711 9.432041 7.657837 5.970961 29 C 6.578518 7.245198 8.380886 6.556889 5.508250 30 C 7.541548 8.102148 9.472033 7.649107 6.309438 31 C 8.913130 9.437396 10.776536 8.945609 7.716442 32 H 1.096521 2.811218 2.635243 2.154555 2.110566 33 H 2.851403 1.094046 3.455747 4.174025 2.633602 34 H 2.730886 1.091040 2.896696 4.205368 3.032754 35 H 2.158488 4.167723 3.517172 1.090764 2.739293 36 H 2.168032 4.229454 2.681914 1.093118 3.440355 37 H 2.164134 4.700451 4.005081 1.092261 2.730729 38 H 3.219402 2.426408 2.702093 3.757043 3.739084 39 H 3.726507 3.897603 2.129225 3.567043 4.901505 40 H 5.177944 5.056212 3.427758 5.660434 6.487130 41 H 5.610189 5.726056 3.426190 5.345253 7.001339 42 H 4.942503 2.868217 3.716153 6.213425 5.535570 43 H 4.943497 5.320728 7.135415 5.843319 3.496697 44 H 6.458333 4.453788 4.811796 7.231501 7.034219 45 H 6.338591 6.773206 8.546939 6.934019 4.845062 46 H 4.563580 5.435386 6.286212 4.484754 3.718652 47 H 8.291222 8.711421 10.402800 8.650297 6.867542 48 H 7.046885 7.737446 8.660934 6.861621 6.143858 16 17 18 19 20 16 C 0.000000 17 C 2.370406 0.000000 18 C 6.645304 6.783903 0.000000 19 C 1.384885 2.785001 8.004419 0.000000 20 C 2.756541 1.390794 8.122982 2.426290 0.000000 21 C 3.396430 4.149625 6.893162 4.114429 4.765817 22 C 6.634140 7.236001 1.376632 7.993915 8.512097 23 C 2.367005 2.386687 8.636055 1.387614 1.386788 24 C 7.928184 7.776118 1.464016 9.276248 9.144742 25 C 4.553033 4.147205 7.397687 5.145722 4.778818 26 C 9.119397 9.115799 2.504337 10.485776 10.484461 27 C 8.168580 7.600457 2.479963 9.460227 8.963514 28 C 10.327673 10.125117 3.773198 11.684342 11.503777 29 C 9.495318 8.779469 3.757223 10.769845 10.130731 30 C 10.506545 9.983861 4.271403 11.823600 11.352761 31 C 11.855139 11.207934 5.695859 13.157180 12.565726 32 H 2.769600 3.840753 4.308392 3.995515 4.812691 33 H 4.133305 4.468893 3.666469 5.458358 5.721717 34 H 2.954470 4.205966 4.684398 4.242372 5.209793 35 H 4.564488 3.785666 4.072960 5.584832 4.948434 36 H 3.385701 2.949241 5.331924 4.168563 3.804973 37 H 4.578070 4.585108 4.290877 5.540599 5.541475 38 H 3.978741 2.873883 4.922976 5.029406 4.185301 39 H 3.350711 1.084882 6.557751 3.869812 2.150554 40 H 2.153852 3.867702 8.668045 1.082753 3.411687 41 H 3.840115 2.165705 8.884500 3.400627 1.083682 42 H 3.305105 4.641682 7.122741 3.955115 5.145633 43 H 7.545011 8.267370 2.220399 8.895998 9.531565 44 H 5.433133 4.675832 8.137282 5.899919 5.191068 45 H 9.211666 9.479174 2.734213 10.585243 10.826246 46 H 7.429294 6.666228 2.668268 8.671045 8.011409 47 H 11.246693 11.143919 4.649991 12.614229 12.523198 48 H 9.860407 8.892225 4.627247 11.077181 10.205385 21 22 23 24 25 21 C 0.000000 22 C 6.804951 0.000000 23 C 4.728578 8.819429 0.000000 24 C 7.984713 2.534092 9.795380 0.000000 25 C 2.084769 7.655779 5.223813 8.211896 0.000000 26 C 8.976020 3.016548 11.082327 1.403765 9.270587 27 C 8.292213 3.776823 9.786118 1.403393 8.198798 28 C 10.088068 4.399231 12.197081 2.425884 10.186166 29 C 9.482776 4.954458 11.027609 2.425306 9.217458 30 C 10.327522 5.214954 12.181991 2.807518 10.170077 31 C 11.596034 6.615227 13.455883 4.231986 11.302307 32 H 4.774874 4.222427 4.849465 5.680217 5.927879 33 H 3.263879 3.766847 6.110093 4.723863 3.892703 34 H 2.652511 4.399758 5.197943 5.987385 4.133760 35 H 6.310916 4.888582 5.716029 4.851803 6.498987 36 H 5.963303 5.810054 4.316913 6.357437 6.443019 37 H 6.872418 4.718351 5.940944 5.301700 7.528841 38 H 3.747289 5.584102 5.079608 5.657038 3.235949 39 H 4.637737 7.201365 3.375587 7.382525 4.218307 40 H 4.574264 8.509970 2.162211 10.001418 5.848888 41 H 5.595993 9.380120 2.143620 9.808982 5.283300 42 H 1.081610 6.837454 4.828586 8.324372 3.146075 43 H 7.515692 1.080768 9.785366 2.939943 8.430171 44 H 3.128964 8.503950 5.766277 8.825908 1.080914 45 H 9.019175 2.710324 11.302637 2.163101 9.526215 46 H 7.740939 4.044215 8.897561 2.145931 7.554341 47 H 10.904479 5.058764 13.178571 3.410095 11.056497 48 H 9.893832 5.899500 11.203032 3.409577 9.428470 26 27 28 29 30 26 C 0.000000 27 C 2.413869 0.000000 28 C 1.383608 2.788521 0.000000 29 C 2.786679 1.384800 2.425440 0.000000 30 C 2.413811 2.414909 1.404249 1.403114 0.000000 31 C 3.715854 3.717981 2.451780 2.452582 1.424468 32 H 6.802104 6.134115 8.068621 7.512043 8.388871 33 H 5.736700 5.135971 6.869173 6.374410 7.154825 34 H 6.954173 6.552362 8.209882 7.871670 8.625621 35 H 6.220277 4.588645 7.147351 5.776529 6.966143 36 H 7.678411 6.281362 8.723490 7.517413 8.661918 37 H 6.513639 5.402536 7.579432 6.644504 7.645162 38 H 6.931717 5.423200 7.822888 6.517664 7.650180 39 H 8.752102 7.030469 9.655016 8.119624 9.381856 40 H 11.153168 10.290123 12.398968 11.625872 12.625619 41 H 11.175888 9.494322 12.121728 10.584282 11.860917 42 H 9.254611 8.778718 10.443424 10.023088 10.803389 43 H 2.901479 4.317716 4.235287 5.311688 5.287222 44 H 9.886113 8.678035 10.702847 9.593395 10.575764 45 H 1.085992 3.403277 2.132283 3.872622 3.392376 46 H 3.392269 1.084661 3.873081 2.148975 3.402340 47 H 2.147633 3.873450 1.084948 3.407357 2.157460 48 H 3.871723 2.148336 3.407362 1.085063 2.156082 31 32 33 34 35 31 C 0.000000 32 H 9.784764 0.000000 33 H 8.478173 3.325077 0.000000 34 H 9.999863 2.575209 1.777520 0.000000 35 H 8.200171 3.060716 4.257015 4.703201 0.000000 36 H 9.931192 2.502561 4.731240 4.524516 1.773837 37 H 8.937315 2.491091 4.904544 4.844793 1.770969 38 H 8.833260 4.030011 2.543959 3.487896 3.447891 39 H 10.539110 4.286104 4.499563 4.656048 3.445085 40 H 13.984809 4.533968 6.139150 4.712319 6.472472 41 H 13.011313 5.785735 6.571688 6.214031 5.496918 42 H 12.116614 4.679919 3.659398 2.547730 6.694733 43 H 6.616266 5.160364 4.576910 5.154474 5.954026 44 H 11.624297 6.869381 4.780514 5.185685 7.113452 45 H 4.582031 6.830979 5.851865 6.887039 6.714850 46 H 4.598649 5.565013 4.727238 6.117456 3.675471 47 H 2.671698 8.948063 7.716700 9.011728 8.185211 48 H 2.672785 8.043291 6.922503 8.459431 5.965344 36 37 38 39 40 36 H 0.000000 37 H 1.772076 0.000000 38 H 3.951154 4.794947 0.000000 39 H 3.073321 4.618605 2.404081 0.000000 40 H 4.992380 6.213229 6.003964 4.952477 0.000000 41 H 4.460085 6.228957 4.740909 2.503601 4.298257 42 H 6.178751 6.987021 4.556563 5.292329 4.177389 43 H 6.858100 5.702152 6.556389 8.253221 9.345421 44 H 7.131608 8.289813 3.758917 4.588396 6.631335 45 H 8.016813 6.787962 7.387955 9.227911 11.165136 46 H 5.412209 4.720998 4.600629 6.042281 9.551016 47 H 9.726475 8.525725 8.820833 10.700443 13.291499 48 H 7.737897 7.008269 6.678785 8.130109 11.988633 41 42 43 44 45 41 H 0.000000 42 H 6.064156 0.000000 43 H 10.418766 7.481506 0.000000 44 H 5.495059 4.162019 9.280565 0.000000 45 H 11.591754 9.181620 2.225807 10.217008 0.000000 46 H 8.493248 8.281593 4.793428 8.007884 4.294815 47 H 13.163914 11.217192 4.682501 11.579433 2.458284 48 H 10.553599 10.514703 6.336631 9.702109 4.957642 46 47 48 46 H 0.000000 47 H 4.958026 0.000000 48 H 2.483963 4.301431 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2931541 0.0608904 0.0595637 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7258014692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= -0.000141 -0.000089 0.000300 Rot= 1.000000 0.000041 -0.000006 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1354 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1441 424. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990311 A.U. after 8 cycles NFock= 8 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 0.000008530 -0.000013901 0.000004536 2 9 -0.000009195 -0.000017698 0.000018842 3 9 0.000049109 0.000010869 0.000008470 4 8 0.000003700 0.000035178 0.000024133 5 7 0.000065048 -0.000003030 -0.000008117 6 7 -0.000038471 -0.000004772 0.000008537 7 7 0.000023518 -0.000016292 -0.000021121 8 7 0.000027171 -0.000043802 0.000014143 9 7 0.000001492 -0.000000207 0.000003204 10 6 -0.000030564 0.000038390 0.000002439 11 6 0.000006878 -0.000042308 -0.000010774 12 6 -0.000033260 0.000019415 0.000019534 13 6 0.000000581 -0.000002646 0.000005634 14 6 -0.000005021 -0.000018990 -0.000016893 15 6 0.000001688 -0.000001521 -0.000005618 16 6 -0.000034908 -0.000011316 -0.000035002 17 6 -0.000032431 0.000001594 -0.000048290 18 6 0.000001549 -0.000010270 0.000020961 19 6 0.000040098 0.000001686 0.000028116 20 6 0.000031395 0.000006964 0.000002990 21 6 -0.000091101 0.000004444 0.000034690 22 6 0.000019865 0.000006241 -0.000011269 23 6 -0.000068916 -0.000008451 -0.000032431 24 6 0.000015077 -0.000003647 0.000029265 25 6 0.000002550 0.000019351 -0.000003335 26 6 0.000020517 0.000006350 0.000017654 27 6 0.000027128 0.000007148 -0.000081208 28 6 -0.000008958 -0.000011929 0.000039239 29 6 -0.000030484 -0.000002047 0.000001623 30 6 0.000008090 0.000004522 -0.000020421 31 6 -0.000026906 0.000001711 0.000019104 32 1 0.000000837 0.000013816 -0.000007949 33 1 -0.000002431 0.000000729 -0.000012503 34 1 0.000025329 0.000018322 -0.000005520 35 1 0.000005930 0.000005254 -0.000003390 36 1 0.000010384 0.000002675 0.000001444 37 1 -0.000003049 0.000009048 -0.000006058 38 1 -0.000012975 -0.000013057 0.000007475 39 1 0.000007821 0.000013848 0.000010301 40 1 -0.000007278 -0.000001848 -0.000001775 41 1 -0.000004013 0.000003789 -0.000009701 42 1 0.000012428 -0.000001081 0.000002213 43 1 0.000005582 -0.000013545 0.000001150 44 1 0.000005159 -0.000002250 0.000006587 45 1 -0.000000027 0.000005713 0.000000319 46 1 0.000015885 0.000006495 0.000005228 47 1 -0.000000382 -0.000003319 0.000012180 48 1 -0.000002969 0.000004373 -0.000008636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091101 RMS 0.000021419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064021 RMS 0.000016481 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.18D-07 DEPred=-8.25D-07 R= 9.91D-01 Trust test= 9.91D-01 RLast= 7.27D-03 DXMaxT set to 2.47D-01 ITU= 0 1 0 1 1 -1 0 Eigenvalues --- 0.00364 0.00451 0.00491 0.00753 0.00929 Eigenvalues --- 0.00993 0.01094 0.01275 0.01508 0.01649 Eigenvalues --- 0.01681 0.01690 0.01759 0.01763 0.01801 Eigenvalues --- 0.01946 0.02039 0.02044 0.02120 0.02129 Eigenvalues --- 0.02141 0.02159 0.02171 0.02173 0.02189 Eigenvalues --- 0.02207 0.02214 0.02229 0.02236 0.02256 Eigenvalues --- 0.02259 0.02263 0.02273 0.02343 0.02454 Eigenvalues --- 0.02534 0.02582 0.02821 0.03905 0.04887 Eigenvalues --- 0.05013 0.05419 0.05637 0.05702 0.05819 Eigenvalues --- 0.06357 0.06584 0.07579 0.09262 0.12600 Eigenvalues --- 0.14239 0.15974 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16029 0.16089 0.16244 0.16880 Eigenvalues --- 0.17203 0.18938 0.19884 0.21849 0.22171 Eigenvalues --- 0.22326 0.22590 0.23252 0.23604 0.23760 Eigenvalues --- 0.24170 0.24485 0.24661 0.24914 0.24935 Eigenvalues --- 0.25000 0.25000 0.25013 0.25448 0.27105 Eigenvalues --- 0.27344 0.28074 0.28532 0.29516 0.29646 Eigenvalues --- 0.30426 0.32375 0.33210 0.33501 0.34312 Eigenvalues --- 0.34363 0.34513 0.34582 0.34825 0.35192 Eigenvalues --- 0.35334 0.35360 0.35377 0.35477 0.35561 Eigenvalues --- 0.35666 0.35720 0.35869 0.35907 0.36367 Eigenvalues --- 0.36527 0.39271 0.41419 0.41958 0.42165 Eigenvalues --- 0.42760 0.42995 0.44756 0.45276 0.45964 Eigenvalues --- 0.46409 0.46724 0.46996 0.47055 0.47483 Eigenvalues --- 0.47789 0.48108 0.48390 0.49978 0.51151 Eigenvalues --- 0.52385 0.52960 0.54780 0.55305 0.58859 Eigenvalues --- 0.61427 0.64444 1.22203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-5.14126836D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57394 -0.17889 -0.09922 -0.19218 -0.07877 RFO-DIIS coefs: 0.01898 -0.04387 Iteration 1 RMS(Cart)= 0.00307355 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32217 0.00001 -0.00021 0.00016 -0.00005 3.32212 R2 3.23526 0.00001 0.00010 0.00002 0.00012 3.23538 R3 2.56770 0.00002 -0.00001 0.00006 0.00004 2.56775 R4 2.53633 -0.00005 0.00001 -0.00013 -0.00012 2.53621 R5 2.66439 -0.00002 0.00013 -0.00012 0.00001 2.66440 R6 1.84055 -0.00001 -0.00000 -0.00001 -0.00002 1.84053 R7 2.57114 0.00001 0.00002 0.00003 0.00004 2.57118 R8 2.73616 -0.00005 0.00003 -0.00017 -0.00014 2.73602 R9 2.54536 0.00004 -0.00006 0.00013 0.00007 2.54543 R10 2.45583 -0.00001 -0.00002 -0.00003 -0.00005 2.45578 R11 2.60230 0.00003 -0.00011 0.00010 -0.00001 2.60229 R12 2.51009 0.00000 0.00004 -0.00001 0.00003 2.51012 R13 2.50094 -0.00003 0.00000 -0.00008 -0.00008 2.50087 R14 2.56034 0.00002 -0.00007 0.00005 -0.00002 2.56033 R15 2.20901 0.00000 -0.00003 0.00001 -0.00002 2.20899 R16 2.94542 0.00006 -0.00014 0.00031 0.00017 2.94558 R17 2.92129 0.00001 0.00008 -0.00009 -0.00001 2.92128 R18 2.89044 0.00004 -0.00013 0.00021 0.00008 2.89051 R19 2.88141 0.00001 -0.00005 0.00009 0.00005 2.88145 R20 2.83608 0.00002 0.00002 0.00006 0.00008 2.83616 R21 2.07212 -0.00001 0.00018 -0.00012 0.00006 2.07218 R22 2.06745 -0.00000 -0.00000 -0.00000 -0.00000 2.06744 R23 2.06177 -0.00002 0.00003 -0.00004 -0.00001 2.06175 R24 2.63537 0.00002 -0.00003 0.00005 0.00001 2.63538 R25 2.63892 0.00003 -0.00014 0.00016 0.00002 2.63894 R26 2.06125 0.00000 -0.00005 0.00004 -0.00001 2.06124 R27 2.06569 -0.00001 0.00004 -0.00007 -0.00003 2.06567 R28 2.06407 -0.00001 0.00002 -0.00004 -0.00002 2.06406 R29 2.61705 -0.00002 0.00002 -0.00007 -0.00005 2.61700 R30 2.62822 -0.00002 0.00006 -0.00007 -0.00000 2.62822 R31 2.05013 -0.00000 0.00003 -0.00002 0.00001 2.05014 R32 2.60146 -0.00002 0.00003 -0.00005 -0.00002 2.60144 R33 2.76659 0.00002 -0.00000 0.00007 0.00006 2.76665 R34 2.62221 0.00002 -0.00001 0.00007 0.00006 2.62227 R35 2.04611 0.00001 -0.00002 0.00003 0.00001 2.04612 R36 2.62065 0.00001 -0.00006 0.00006 -0.00000 2.62065 R37 2.04786 0.00001 -0.00002 0.00004 0.00002 2.04788 R38 2.04395 -0.00001 0.00007 -0.00004 0.00003 2.04397 R39 2.04236 0.00001 -0.00001 0.00002 0.00002 2.04237 R40 2.65273 0.00001 -0.00007 0.00005 -0.00002 2.65271 R41 2.65203 0.00006 -0.00013 0.00022 0.00009 2.65212 R42 2.04263 -0.00000 0.00004 -0.00003 0.00002 2.04265 R43 2.61464 -0.00003 0.00001 -0.00008 -0.00007 2.61457 R44 2.05223 -0.00000 0.00006 -0.00003 0.00004 2.05226 R45 2.61689 -0.00004 0.00007 -0.00013 -0.00006 2.61684 R46 2.04971 -0.00002 0.00004 -0.00007 -0.00003 2.04969 R47 2.65365 0.00003 -0.00008 0.00012 0.00004 2.65369 R48 2.05025 0.00001 0.00002 0.00001 0.00003 2.05029 R49 2.65150 0.00001 -0.00007 0.00006 -0.00001 2.65149 R50 2.05047 0.00001 0.00001 0.00004 0.00005 2.05052 R51 2.69185 -0.00003 0.00012 -0.00013 -0.00000 2.69185 A1 1.55598 0.00001 -0.00001 0.00005 0.00004 1.55602 A2 1.86592 -0.00003 -0.00002 -0.00009 -0.00010 1.86582 A3 2.09022 -0.00003 0.00011 -0.00017 -0.00006 2.09016 A4 1.91101 0.00003 -0.00004 0.00010 0.00006 1.91107 A5 2.26941 0.00001 -0.00017 0.00003 -0.00015 2.26926 A6 1.95300 0.00002 0.00003 0.00008 0.00011 1.95310 A7 1.77887 -0.00002 0.00007 -0.00007 -0.00001 1.77886 A8 1.78408 0.00003 0.00008 0.00010 0.00017 1.78425 A9 1.86425 0.00002 0.00016 -0.00006 0.00010 1.86435 A10 1.89895 -0.00005 -0.00002 -0.00039 -0.00041 1.89854 A11 1.93410 -0.00001 -0.00010 0.00008 -0.00003 1.93407 A12 1.92262 0.00001 0.00009 0.00009 0.00018 1.92280 A13 1.91292 -0.00003 -0.00026 0.00022 -0.00004 1.91288 A14 1.92993 0.00004 0.00015 0.00005 0.00020 1.93012 A15 1.93600 0.00001 -0.00006 0.00012 0.00006 1.93607 A16 1.95636 0.00002 0.00004 0.00005 0.00010 1.95645 A17 1.84991 -0.00001 0.00003 -0.00015 -0.00012 1.84978 A18 1.92856 -0.00002 0.00003 -0.00016 -0.00013 1.92843 A19 1.91069 0.00001 -0.00005 0.00012 0.00007 1.91076 A20 1.87943 0.00001 0.00001 0.00001 0.00002 1.87945 A21 1.93400 -0.00005 0.00007 -0.00031 -0.00024 1.93376 A22 1.90147 0.00001 0.00014 -0.00015 -0.00001 1.90145 A23 1.87621 0.00002 -0.00013 0.00026 0.00013 1.87634 A24 1.89445 0.00000 -0.00012 -0.00011 -0.00022 1.89423 A25 1.95664 0.00003 0.00007 0.00026 0.00034 1.95698 A26 1.90021 -0.00001 -0.00002 0.00004 0.00001 1.90023 A27 2.14272 0.00005 -0.00003 0.00007 0.00004 2.14276 A28 2.11116 -0.00004 -0.00003 -0.00001 -0.00004 2.11112 A29 2.02929 -0.00001 0.00006 -0.00006 0.00000 2.02929 A30 1.92200 -0.00000 -0.00017 0.00004 -0.00014 1.92186 A31 1.93279 0.00000 0.00000 0.00003 0.00003 1.93282 A32 1.92827 -0.00000 0.00006 -0.00005 0.00001 1.92828 A33 1.89597 0.00000 0.00004 0.00003 0.00007 1.89604 A34 1.89256 0.00000 0.00003 -0.00003 0.00001 1.89256 A35 1.89130 0.00000 0.00004 -0.00002 0.00002 1.89132 A36 1.98670 -0.00002 0.00005 -0.00011 -0.00007 1.98663 A37 2.11174 0.00004 0.00011 0.00013 0.00024 2.11198 A38 2.18471 -0.00002 -0.00016 -0.00001 -0.00017 2.18454 A39 2.07759 0.00002 -0.00008 0.00007 -0.00000 2.07759 A40 2.04473 -0.00002 0.00013 -0.00011 0.00002 2.04474 A41 2.16080 0.00000 -0.00005 0.00004 -0.00001 2.16079 A42 2.13341 0.00001 -0.00002 0.00002 -0.00000 2.13341 A43 2.05353 -0.00002 -0.00005 -0.00007 -0.00013 2.05341 A44 2.09622 0.00001 0.00007 0.00006 0.00013 2.09635 A45 2.00047 -0.00000 -0.00003 -0.00000 -0.00003 2.00044 A46 2.07933 0.00003 -0.00013 0.00019 0.00006 2.07939 A47 2.20339 -0.00003 0.00015 -0.00018 -0.00003 2.20336 A48 2.04627 0.00001 0.00002 0.00002 0.00003 2.04630 A49 2.11350 0.00000 0.00000 0.00002 0.00002 2.11352 A50 2.12342 -0.00001 -0.00002 -0.00003 -0.00006 2.12336 A51 2.06767 -0.00000 0.00000 0.00001 0.00001 2.06768 A52 2.12315 0.00000 -0.00000 0.00003 0.00003 2.12317 A53 2.09237 -0.00000 0.00000 -0.00004 -0.00004 2.09233 A54 1.93296 -0.00003 -0.00000 -0.00014 -0.00014 1.93282 A55 2.13568 0.00001 -0.00004 0.00002 -0.00002 2.13566 A56 2.21452 0.00002 0.00005 0.00011 0.00015 2.21467 A57 1.92860 -0.00000 -0.00004 -0.00001 -0.00005 1.92855 A58 2.10551 0.00000 0.00002 0.00003 0.00005 2.10557 A59 2.24904 -0.00000 0.00002 -0.00002 -0.00001 2.24904 A60 2.06894 0.00000 -0.00002 0.00002 -0.00000 2.06893 A61 2.08533 0.00000 0.00004 0.00000 0.00004 2.08537 A62 2.12892 -0.00000 -0.00001 -0.00002 -0.00004 2.12888 A63 2.12349 -0.00004 0.00015 -0.00023 -0.00008 2.12341 A64 2.08956 0.00003 -0.00008 0.00014 0.00006 2.08962 A65 2.07014 0.00001 -0.00007 0.00009 0.00002 2.07016 A66 2.01758 -0.00000 -0.00010 0.00000 -0.00009 2.01749 A67 2.11491 -0.00000 0.00009 -0.00006 0.00003 2.11494 A68 2.15066 0.00001 0.00001 0.00005 0.00006 2.15072 A69 2.11164 -0.00001 0.00004 -0.00005 -0.00001 2.11163 A70 2.09614 0.00001 -0.00004 0.00004 -0.00000 2.09614 A71 2.07540 0.00000 0.00001 0.00000 0.00001 2.07541 A72 2.10976 -0.00001 -0.00002 -0.00003 -0.00005 2.10972 A73 2.07059 0.00001 -0.00009 0.00007 -0.00001 2.07058 A74 2.10283 -0.00000 0.00010 -0.00004 0.00006 2.10289 A75 2.09358 -0.00001 0.00011 -0.00008 0.00002 2.09360 A76 2.10199 -0.00000 0.00003 -0.00004 -0.00001 2.10198 A77 2.08761 0.00001 -0.00014 0.00013 -0.00002 2.08760 A78 2.09509 -0.00001 0.00014 -0.00010 0.00004 2.09514 A79 2.10122 0.00000 -0.00001 -0.00000 -0.00001 2.10120 A80 2.08688 0.00001 -0.00013 0.00011 -0.00003 2.08685 A81 2.08615 0.00002 -0.00020 0.00018 -0.00003 2.08612 A82 2.09725 -0.00001 0.00010 -0.00009 0.00000 2.09726 A83 2.09978 -0.00001 0.00010 -0.00008 0.00002 2.09981 A84 3.14107 0.00000 -0.00002 0.00018 0.00015 3.14122 A85 3.14176 0.00001 -0.00004 0.00037 0.00033 3.14209 D1 0.00728 0.00001 -0.00007 0.00044 0.00037 0.00764 D2 -3.12578 0.00000 0.00025 -0.00019 0.00006 -3.12572 D3 -0.00678 -0.00001 0.00014 -0.00044 -0.00030 -0.00708 D4 -3.14120 0.00000 0.00025 0.00007 0.00032 -3.14088 D5 -2.86234 -0.00002 -0.00148 0.00069 -0.00079 -2.86313 D6 -0.78727 -0.00001 -0.00130 0.00056 -0.00074 -0.78802 D7 1.33816 0.00001 -0.00120 0.00041 -0.00079 1.33738 D8 3.00556 -0.00000 -0.00073 0.00019 -0.00054 3.00502 D9 0.01696 0.00000 -0.00011 0.00044 0.00033 0.01730 D10 -1.03428 0.00002 -0.00027 0.00044 0.00017 -1.03411 D11 1.04881 -0.00001 -0.00029 0.00003 -0.00026 1.04855 D12 3.10533 -0.00001 -0.00031 0.00014 -0.00018 3.10515 D13 1.91858 0.00001 -0.00102 0.00013 -0.00088 1.91770 D14 -2.28151 -0.00002 -0.00103 -0.00028 -0.00132 -2.28283 D15 -0.22499 -0.00001 -0.00106 -0.00017 -0.00123 -0.22623 D16 -0.02392 -0.00000 0.00012 -0.00041 -0.00029 -0.02421 D17 3.12548 0.00000 -0.00074 0.00032 -0.00042 3.12506 D18 -2.99187 0.00001 0.00079 -0.00010 0.00069 -2.99119 D19 0.15753 0.00001 -0.00007 0.00062 0.00056 0.15808 D20 -0.00554 -0.00000 -0.00002 -0.00030 -0.00032 -0.00586 D21 3.12710 0.00000 -0.00035 0.00036 0.00000 3.12710 D22 0.00013 -0.00000 0.00013 -0.00005 0.00008 0.00021 D23 3.14125 -0.00000 -0.00015 0.00006 -0.00009 3.14117 D24 -0.00527 -0.00000 0.00007 -0.00035 -0.00028 -0.00555 D25 3.12730 -0.00000 -0.00009 -0.00009 -0.00018 3.12712 D26 0.01903 0.00000 -0.00007 0.00018 0.00011 0.01914 D27 -3.13081 -0.00000 0.00084 -0.00059 0.00025 -3.13056 D28 -0.00837 0.00000 -0.00000 0.00012 0.00012 -0.00825 D29 -3.14073 -0.00000 0.00016 -0.00015 0.00001 -3.14072 D30 -0.92813 -0.00001 -0.00113 -0.00018 -0.00131 -0.92945 D31 1.23680 -0.00002 -0.00110 -0.00026 -0.00136 1.23544 D32 -3.00058 -0.00001 -0.00105 -0.00031 -0.00136 -3.00194 D33 -2.98775 0.00003 -0.00124 0.00026 -0.00097 -2.98873 D34 -0.82282 0.00002 -0.00121 0.00019 -0.00102 -0.82384 D35 1.22298 0.00002 -0.00116 0.00014 -0.00102 1.22196 D36 1.16820 -0.00002 -0.00131 -0.00000 -0.00131 1.16690 D37 -2.95005 -0.00003 -0.00128 -0.00007 -0.00135 -2.95140 D38 -0.90425 -0.00002 -0.00123 -0.00012 -0.00135 -0.90560 D39 1.28576 -0.00002 0.00050 -0.00025 0.00025 1.28601 D40 -0.80155 0.00000 0.00036 0.00019 0.00055 -0.80100 D41 -2.90120 -0.00001 0.00042 0.00004 0.00047 -2.90073 D42 -2.95932 -0.00001 0.00073 -0.00050 0.00023 -2.95910 D43 1.23655 0.00001 0.00059 -0.00006 0.00053 1.23708 D44 -0.86310 0.00000 0.00065 -0.00020 0.00045 -0.86265 D45 -0.84221 -0.00001 0.00055 -0.00012 0.00043 -0.84179 D46 -2.92952 0.00001 0.00041 0.00032 0.00073 -2.92879 D47 1.25402 0.00000 0.00047 0.00017 0.00065 1.25466 D48 -3.04590 0.00000 0.00003 0.00012 0.00015 -3.04575 D49 0.08851 0.00001 0.00052 -0.00006 0.00046 0.08897 D50 1.18412 -0.00001 0.00006 0.00001 0.00007 1.18419 D51 -1.96466 -0.00000 0.00055 -0.00017 0.00038 -1.96428 D52 -0.93873 -0.00003 0.00003 -0.00029 -0.00025 -0.93898 D53 2.19568 -0.00003 0.00052 -0.00047 0.00006 2.19573 D54 1.11955 0.00001 -0.00010 0.00002 -0.00008 1.11947 D55 -0.97781 0.00001 -0.00004 -0.00006 -0.00010 -0.97790 D56 -3.07342 0.00001 -0.00013 -0.00002 -0.00015 -3.07357 D57 -1.06116 -0.00000 -0.00014 -0.00002 -0.00015 -1.06131 D58 3.12467 -0.00001 -0.00008 -0.00010 -0.00017 3.12450 D59 1.02906 -0.00001 -0.00017 -0.00006 -0.00023 1.02883 D60 -3.12825 -0.00000 -0.00013 -0.00001 -0.00015 -3.12839 D61 1.05758 -0.00000 -0.00007 -0.00009 -0.00017 1.05742 D62 -1.03803 -0.00000 -0.00017 -0.00005 -0.00022 -1.03825 D63 1.78755 -0.00000 -0.00116 0.00031 -0.00085 1.78669 D64 -1.34449 -0.00001 -0.00081 -0.00039 -0.00120 -1.34569 D65 -2.32655 0.00000 -0.00119 0.00039 -0.00080 -2.32735 D66 0.82460 -0.00000 -0.00083 -0.00031 -0.00114 0.82345 D67 -0.24049 0.00000 -0.00123 0.00045 -0.00077 -0.24126 D68 2.91066 -0.00000 -0.00087 -0.00025 -0.00112 2.90954 D69 0.00167 -0.00000 0.00001 0.00029 0.00030 0.00197 D70 3.13065 0.00000 0.00015 0.00004 0.00020 3.13085 D71 -3.13306 -0.00001 -0.00046 0.00047 0.00001 -3.13305 D72 -0.00407 -0.00000 -0.00031 0.00022 -0.00010 -0.00416 D73 -3.13366 -0.00000 -0.00020 -0.00014 -0.00035 -3.13401 D74 0.01495 -0.00001 -0.00029 -0.00006 -0.00035 0.01460 D75 0.00119 0.00000 0.00026 -0.00031 -0.00006 0.00113 D76 -3.13338 -0.00000 0.00016 -0.00023 -0.00006 -3.13344 D77 3.13329 0.00001 0.00030 -0.00024 0.00006 3.13335 D78 -0.00584 0.00000 0.00023 -0.00020 0.00003 -0.00581 D79 0.00408 0.00000 0.00016 0.00000 0.00016 0.00424 D80 -3.13505 0.00000 0.00008 0.00005 0.00013 -3.13492 D81 0.00143 0.00000 -0.00006 0.00019 0.00014 0.00156 D82 -3.14078 -0.00000 -0.00014 0.00018 0.00004 -3.14074 D83 3.13583 0.00000 0.00003 0.00010 0.00014 3.13597 D84 -0.00638 0.00000 -0.00005 0.00009 0.00004 -0.00634 D85 0.00536 0.00000 -0.00018 0.00038 0.00020 0.00556 D86 3.13903 -0.00001 -0.00030 -0.00019 -0.00049 3.13854 D87 -3.13572 0.00001 0.00012 0.00026 0.00038 -3.13535 D88 -0.00205 -0.00001 0.00000 -0.00031 -0.00031 -0.00236 D89 -3.09392 -0.00002 -0.00170 -0.00094 -0.00264 -3.09657 D90 0.04769 -0.00002 -0.00169 -0.00095 -0.00264 0.04505 D91 0.04714 -0.00002 -0.00201 -0.00082 -0.00283 0.04431 D92 -3.09444 -0.00002 -0.00201 -0.00082 -0.00283 -3.09727 D93 3.14078 -0.00000 0.00003 -0.00001 0.00002 3.14080 D94 -0.00117 -0.00000 0.00006 -0.00014 -0.00008 -0.00125 D95 -0.00329 0.00000 0.00011 -0.00006 0.00006 -0.00324 D96 3.13794 0.00000 0.00014 -0.00018 -0.00005 3.13789 D97 3.13978 -0.00000 -0.00008 -0.00008 -0.00017 3.13961 D98 -0.00145 -0.00000 -0.00011 0.00004 -0.00006 -0.00151 D99 -0.00120 -0.00000 -0.00000 -0.00007 -0.00007 -0.00128 D100 3.14075 -0.00000 -0.00002 0.00006 0.00003 3.14078 D101 -3.14063 -0.00000 -0.00012 -0.00007 -0.00018 -3.14081 D102 0.00529 -0.00001 -0.00024 -0.00018 -0.00042 0.00487 D103 0.00094 -0.00000 -0.00012 -0.00006 -0.00018 0.00076 D104 -3.13632 -0.00000 -0.00025 -0.00017 -0.00042 -3.13674 D105 3.14116 0.00000 0.00009 0.00007 0.00016 3.14132 D106 0.00113 0.00000 0.00014 0.00003 0.00017 0.00130 D107 -0.00042 0.00000 0.00010 0.00006 0.00016 -0.00026 D108 -3.14044 0.00000 0.00015 0.00002 0.00017 -3.14028 D109 -0.00088 0.00000 0.00006 0.00002 0.00008 -0.00080 D110 -3.14041 -0.00000 -0.00001 -0.00002 -0.00003 -3.14044 D111 3.13644 0.00000 0.00018 0.00013 0.00031 3.13675 D112 -0.00309 0.00000 0.00011 0.00009 0.00020 -0.00289 D113 -0.00016 -0.00000 -0.00001 -0.00003 -0.00004 -0.00020 D114 -3.14127 -0.00000 -0.00003 -0.00005 -0.00007 -3.14135 D115 3.13983 0.00000 -0.00006 0.00002 -0.00005 3.13979 D116 -0.00128 -0.00000 -0.00007 -0.00001 -0.00008 -0.00136 D117 0.00028 0.00000 0.00004 0.00001 0.00005 0.00033 D118 -3.14049 -0.00000 -0.00002 0.00000 -0.00002 -3.14051 D119 3.13982 0.00000 0.00010 0.00005 0.00016 3.13998 D120 -0.00094 0.00000 0.00005 0.00005 0.00009 -0.00085 D121 0.00024 -0.00000 -0.00006 -0.00001 -0.00007 0.00017 D122 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D123 3.14135 0.00000 -0.00005 0.00001 -0.00003 3.14132 D124 -0.00106 0.00000 0.00001 0.00002 0.00003 -0.00103 Item Value Threshold Converged? Maximum Force 0.000064 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.016769 0.000006 NO RMS Displacement 0.003073 0.000004 NO Predicted change in Energy=-2.548912D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746966 -1.475952 2.594283 2 9 0 -3.557141 -1.000595 1.738357 3 9 0 -6.956199 -0.993809 -1.489481 4 8 0 -0.809804 0.370461 -1.218028 5 7 0 -2.230273 1.999271 0.842814 6 7 0 1.594159 -1.032463 0.204584 7 7 0 -2.014746 2.779381 -0.250913 8 7 0 -3.903798 3.423223 0.831604 9 7 0 8.771565 0.635963 -1.724843 10 6 0 -1.519820 -0.155845 -0.119478 11 6 0 -0.846104 -1.513559 0.244359 12 6 0 -1.405559 0.830298 1.065510 13 6 0 -2.986657 -0.392089 -0.483121 14 6 0 -0.756329 -2.421675 -0.977231 15 6 0 0.509943 -1.324121 0.858973 16 6 0 -3.938970 -0.802201 0.449495 17 6 0 -3.443974 -0.195416 -1.787845 18 6 0 2.680320 -0.903868 1.041273 19 6 0 -5.274155 -1.010494 0.146638 20 6 0 -4.773194 -0.393685 -2.145844 21 6 0 -3.364128 2.389073 1.456651 22 6 0 2.404185 -1.106317 2.374634 23 6 0 -5.668125 -0.798673 -1.166936 24 6 0 3.987068 -0.576519 0.467952 25 6 0 -3.047004 3.613812 -0.200502 26 6 0 5.139288 -0.485350 1.264575 27 6 0 4.103749 -0.345839 -0.911475 28 6 0 6.367208 -0.174114 0.708146 29 6 0 5.327908 -0.034247 -1.478870 30 6 0 6.473238 0.054867 -0.673267 31 6 0 7.735476 0.374306 -1.251036 32 1 0 -1.491824 -1.978454 0.998906 33 1 0 -0.361568 1.144351 1.157096 34 1 0 -1.722477 0.379619 2.007213 35 1 0 -0.105133 -1.974974 -1.729665 36 1 0 -1.744565 -2.576437 -1.418042 37 1 0 -0.346734 -3.395584 -0.700198 38 1 0 -1.049861 1.311960 -1.285584 39 1 0 -2.720182 0.116345 -2.533436 40 1 0 -5.977959 -1.323443 0.907618 41 1 0 -5.117661 -0.238963 -3.161614 42 1 0 -3.740687 1.897749 2.343621 43 1 0 3.076165 -1.065393 3.220119 44 1 0 -3.173241 4.393027 -0.938932 45 1 0 5.077503 -0.663610 2.334073 46 1 0 3.213480 -0.414963 -1.527187 47 1 0 7.252235 -0.107042 1.332148 48 1 0 5.409020 0.142807 -2.546338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414059 0.000000 3 F 8.732030 4.687492 0.000000 4 O 4.512924 4.262379 6.301833 0.000000 5 N 4.899875 3.400260 6.060734 2.986273 0.000000 6 N 2.573923 5.374883 8.716649 3.125869 4.921893 7 N 5.816360 4.541409 6.339477 2.861834 1.360610 8 N 6.981300 4.529076 5.849338 4.805534 2.197373 9 N 9.354637 12.910038 15.813732 9.598437 11.379452 10 C 3.774321 2.883718 5.668625 1.409941 2.464807 11 C 2.839266 3.137657 6.372567 2.385251 3.822833 12 C 3.505609 2.904169 6.376907 2.404355 1.447842 13 C 4.958338 2.372909 4.139093 2.420798 2.837045 14 C 3.988734 4.151919 6.382757 2.803010 5.002983 15 C 1.757991 4.173627 7.833749 2.987854 4.307433 16 C 5.197312 1.358793 3.591658 3.734629 3.304934 17 C 6.197321 3.618732 3.614164 2.753863 3.634568 18 C 2.544991 6.277038 9.963699 4.348485 5.708023 19 C 6.516250 2.341325 2.346580 4.868243 4.336884 20 C 7.356105 4.115111 2.357217 4.141645 4.596168 21 C 5.756189 3.406825 5.746874 4.213464 1.346985 22 C 1.712089 5.996118 10.127232 5.041608 5.785270 23 C 7.467186 3.596909 1.342106 4.997277 4.866869 24 C 3.978507 7.662171 11.124782 5.171970 6.740219 25 C 6.936190 5.031119 6.178466 4.069368 2.088612 26 C 4.694881 8.724553 12.415481 6.502878 7.788560 27 C 4.983521 8.132623 11.093981 4.974943 6.978317 28 C 6.069548 10.011849 13.528290 7.450919 8.868958 29 C 6.297151 9.498867 12.321532 6.156568 8.164038 30 C 6.768344 10.370074 13.495025 7.310203 9.046011 31 C 8.188358 11.762229 14.757165 8.545344 10.312171 32 H 2.794623 2.401777 6.084487 3.301113 4.048700 33 H 3.187529 3.892344 7.420596 2.537920 2.078875 34 H 3.144192 2.311551 6.442439 3.351900 2.058386 35 H 4.435271 4.989284 6.925134 2.501879 5.189267 36 H 4.849489 3.966304 5.447105 3.098062 5.126839 37 H 3.966708 4.689268 7.076477 3.829579 5.918873 38 H 5.104352 4.558353 6.343735 0.973967 2.529001 39 H 6.391402 4.494026 4.501792 2.333327 3.896727 40 H 6.934891 2.579674 2.609923 5.839308 5.008970 41 H 8.309894 5.198560 2.597315 4.765140 5.420529 42 H 5.619940 2.966552 5.778693 4.858810 2.131684 43 H 2.446507 6.797100 11.083041 6.071209 6.572826 44 H 7.892816 6.033773 6.605443 4.673839 3.129517 45 H 4.413746 8.661727 12.630858 6.953208 7.919493 46 H 4.918933 7.539765 10.186209 4.110873 6.409358 47 H 6.766493 10.853850 14.513013 8.469231 9.725943 48 H 7.126086 10.002901 12.462242 6.363175 8.561052 6 7 8 9 10 6 N 0.000000 7 N 5.268949 0.000000 8 N 7.104493 2.270439 0.000000 9 N 7.617185 11.095550 13.227588 0.000000 10 C 3.251206 2.979560 4.404275 10.445897 0.000000 11 C 2.487552 4.476645 5.836623 10.049764 1.558736 12 C 3.634471 2.429609 3.608209 10.554511 1.545875 13 C 4.676205 3.325170 4.138388 11.868217 1.529594 14 C 2.975128 5.400197 6.880500 10.034383 2.540205 15 C 1.299544 4.944151 6.482217 8.875384 2.538144 16 C 5.543331 4.125644 4.242812 12.975121 2.567838 17 C 5.482080 3.640641 4.490824 12.243960 2.547033 18 C 1.377073 6.105711 7.881516 6.864820 4.421319 19 C 6.868594 5.014474 4.690938 14.265186 3.859569 20 C 6.817311 4.611740 4.918316 13.590362 3.840204 21 C 6.152982 2.211096 1.323402 12.667689 3.516001 22 C 2.317479 6.443531 7.917596 7.770765 4.745715 23 C 7.394356 5.195070 4.993137 14.521505 4.326526 24 C 2.450156 6.913798 8.854149 5.400915 5.554085 25 C 6.579693 1.328298 1.354866 12.282907 4.068067 26 C 3.740435 8.008456 9.861126 4.836053 6.809398 27 C 2.831092 6.902124 9.020253 4.838803 5.682243 28 C 4.875688 8.938684 10.883457 3.515195 7.930353 29 C 4.215606 7.958577 10.125057 3.516883 6.982414 30 C 5.075266 8.924530 11.013325 2.593413 8.014990 31 C 6.466344 10.092148 12.210896 1.168948 9.339271 32 H 3.324024 4.946967 5.918084 10.935774 2.138567 33 H 3.077445 2.718236 4.224523 9.590525 2.159097 34 H 4.030325 3.308082 3.924760 11.140865 2.202409 35 H 2.741759 5.332656 7.080289 9.252718 2.811276 36 H 4.020428 5.488167 6.761591 11.000120 2.756092 37 H 3.189049 6.412044 7.841890 10.022308 3.494177 38 H 3.835070 2.038350 4.133385 9.854458 1.932645 39 H 5.237370 3.577613 4.864143 11.531872 2.709639 40 H 7.610250 5.820861 5.180614 15.110182 4.721569 41 H 7.550461 5.216384 5.552554 13.990726 4.712320 42 H 6.451527 3.238480 2.154035 13.217449 3.900815 43 H 3.360190 7.262763 8.635541 7.732065 5.753544 44 H 7.312433 2.102222 2.146866 12.546378 4.908925 45 H 4.099324 8.296766 9.981151 5.640017 7.057082 46 H 2.450008 6.258358 8.423254 5.660020 4.944989 47 H 5.843084 9.834351 11.711976 3.493653 8.891488 48 H 4.847886 8.205656 10.435526 3.496394 7.347630 11 12 13 14 15 11 C 0.000000 12 C 2.545770 0.000000 13 C 2.523666 2.528312 0.000000 14 C 1.524800 3.894819 3.055769 0.000000 15 C 1.500833 2.890212 3.859548 2.485903 0.000000 16 C 3.180241 3.076150 1.394584 3.845445 4.498099 17 C 3.551941 3.653609 1.396468 3.582842 4.890100 18 C 3.666396 4.438730 5.890698 4.264816 2.218194 19 C 4.457608 4.381652 2.451870 4.864696 5.836229 20 C 4.731726 4.811642 2.440566 4.649043 6.148673 21 C 4.800066 2.533528 3.411754 5.988964 5.399394 22 C 3.907466 4.469724 6.143131 4.791034 2.435738 23 C 5.074910 5.080042 2.796995 5.176472 6.522954 24 C 4.928244 5.605054 7.040696 5.290838 3.578017 25 C 5.597482 3.470602 4.016312 6.502123 6.177179 26 C 6.158163 6.678741 8.312288 6.597981 4.722170 27 C 5.215416 5.970280 7.103484 5.285241 4.123950 28 C 7.351263 7.845537 9.431936 7.657467 5.970998 29 C 6.578472 7.249888 8.381620 6.555104 5.508364 30 C 7.541536 8.105559 9.472357 7.648026 6.309537 31 C 8.913122 9.441019 10.776883 8.944453 7.716549 32 H 1.096551 2.810865 2.635808 2.154649 2.110641 33 H 2.851728 1.094045 3.455728 4.174653 2.634722 34 H 2.731265 1.091033 2.897490 4.205662 3.033955 35 H 2.158405 4.168173 3.516046 1.090759 2.739157 36 H 2.168067 4.229515 2.681090 1.093103 3.440334 37 H 2.164156 4.700735 4.004659 1.092252 2.730543 38 H 3.219596 2.426141 2.701649 3.757828 3.739123 39 H 3.726244 3.897483 2.129156 3.566516 4.900723 40 H 5.178031 5.056716 3.427749 5.658992 6.488085 41 H 5.609942 5.726395 3.426215 5.343873 7.000901 42 H 4.941917 2.868073 3.715157 6.212235 5.536468 43 H 4.943702 5.321826 7.136185 5.843394 3.496776 44 H 6.457826 4.453710 4.810397 7.230705 7.034493 45 H 6.338646 6.772821 8.546402 6.934632 4.845080 46 H 4.563497 5.441348 6.287471 4.482045 3.718796 47 H 8.291241 8.712468 10.402470 8.650310 6.867582 48 H 7.046850 7.743163 8.662007 6.859314 6.144019 16 17 18 19 20 16 C 0.000000 17 C 2.370422 0.000000 18 C 6.646468 6.783272 0.000000 19 C 1.384856 2.784985 8.005337 0.000000 20 C 2.756555 1.390792 8.122369 2.426291 0.000000 21 C 3.395444 4.148821 6.895749 4.113562 4.765205 22 C 6.635832 7.235809 1.376621 7.995627 8.512187 23 C 2.367032 2.386692 8.636191 1.387645 1.386787 24 C 7.929272 7.775232 1.464051 9.276952 9.143717 25 C 4.551842 4.145776 7.399573 5.144406 4.777460 26 C 9.120281 9.114478 2.504305 10.486437 10.483161 27 C 8.169812 7.599919 2.480075 9.460785 8.962482 28 C 10.328538 10.123720 3.773149 11.684869 11.502262 29 C 9.496492 8.778801 3.757270 10.770287 10.129477 30 C 10.507580 9.982786 4.271422 11.824064 11.351296 31 C 11.856166 11.206821 5.695877 13.157571 12.564128 32 H 2.770189 3.841366 4.308517 3.996165 4.813349 33 H 4.133711 4.468655 3.669019 5.458744 5.721662 34 H 2.955677 4.206742 4.686683 4.243650 5.210830 35 H 4.563162 3.783923 4.072360 5.582968 4.946158 36 H 3.383936 2.948560 5.331540 4.166343 3.803511 37 H 4.577290 4.584424 4.290038 5.539428 5.540292 38 H 3.978332 2.873364 4.923252 5.028888 4.184792 39 H 3.350679 1.084885 6.556279 3.869799 2.150632 40 H 2.153845 3.867693 8.669470 1.082760 3.411677 41 H 3.840138 2.165726 8.883404 3.400630 1.083691 42 H 3.304052 4.640947 7.125623 3.954255 5.145098 43 H 7.547036 8.267332 2.220394 8.898154 9.531904 44 H 5.431801 4.674159 8.138949 5.898334 5.189326 45 H 9.212362 9.477604 2.734143 10.585935 10.824913 46 H 7.430664 6.666170 2.668384 8.671580 8.010627 47 H 11.247462 11.142309 4.649941 12.614758 12.521563 48 H 9.861692 8.891861 4.627341 11.077565 10.204200 21 22 23 24 25 21 C 0.000000 22 C 6.806899 0.000000 23 C 4.727932 8.820405 0.000000 24 C 7.988263 2.534095 9.795150 0.000000 25 C 2.084876 7.656788 5.222480 8.214857 0.000000 26 C 8.978156 3.016392 11.081994 1.403756 9.271729 27 C 8.298009 3.776950 9.785696 1.403441 8.204730 28 C 10.091040 4.399061 12.196526 2.425838 10.188298 29 C 9.489007 4.954491 11.026985 2.425289 9.223975 30 C 10.332417 5.214906 12.181336 2.807503 10.174705 31 C 11.601382 6.615164 13.455091 4.231968 11.307515 32 H 4.773923 4.222811 4.850180 5.680281 5.927107 33 H 3.264112 3.767930 6.110320 4.727256 3.892670 34 H 2.652553 4.401403 5.199205 5.990194 4.133809 35 H 6.310196 4.888406 5.713776 4.850908 6.498268 36 H 5.961806 5.810143 4.314838 6.356749 6.441889 37 H 6.871602 4.718356 5.939612 5.300334 7.528133 38 H 3.746446 5.583520 5.079095 5.657906 3.234889 39 H 4.636891 7.200221 3.375641 7.380758 4.216832 40 H 4.573437 8.512322 2.162211 10.002648 5.847642 41 H 5.595518 9.379793 2.143601 9.807333 5.282015 42 H 1.081624 6.839944 4.828014 8.328165 3.146208 43 H 7.518014 1.080776 9.786726 2.939925 8.431418 44 H 3.129072 8.504716 5.764563 8.828689 1.080922 45 H 9.019416 2.710030 11.302381 2.163108 9.525126 46 H 7.747956 4.044395 8.897186 2.145954 7.562062 47 H 10.906569 5.058549 13.177993 3.410068 11.057491 48 H 9.901401 5.899602 11.202333 3.409593 9.436904 26 27 28 29 30 26 C 0.000000 27 C 2.413918 0.000000 28 C 1.383571 2.788531 0.000000 29 C 2.786676 1.384771 2.425437 0.000000 30 C 2.413812 2.414910 1.404271 1.403111 0.000000 31 C 3.715845 3.717977 2.451798 2.452592 1.424466 32 H 6.802322 6.133957 8.068740 7.511861 8.388848 33 H 5.738196 5.141859 6.871414 6.380247 7.159035 34 H 6.955825 6.556671 8.212016 7.876039 8.629031 35 H 6.220001 4.586742 7.146833 5.774708 6.964998 36 H 7.678314 6.279725 8.723112 7.515736 8.660874 37 H 6.513542 5.399294 7.578807 6.641270 7.643190 38 H 6.931032 5.426597 7.822806 6.521163 7.651944 39 H 8.749754 7.029253 9.652609 8.118284 9.379924 40 H 11.154506 10.291047 12.400157 11.626693 12.626609 41 H 11.173937 9.492574 12.119466 10.582223 11.858632 42 H 9.257292 8.784334 10.446863 10.029131 10.808427 43 H 2.901219 4.317841 4.235014 5.311694 5.287110 44 H 9.886969 8.684020 10.704757 9.600095 10.580396 45 H 1.086010 3.403345 2.132272 3.872639 3.392400 46 H 3.392289 1.084647 3.873076 2.148973 3.402344 47 H 2.147610 3.873478 1.084966 3.407368 2.157484 48 H 3.871743 2.148321 3.407378 1.085088 2.156082 31 32 33 34 35 31 C 0.000000 32 H 9.784722 0.000000 33 H 8.482582 3.324818 0.000000 34 H 10.003454 2.574955 1.777522 0.000000 35 H 8.198985 3.060723 4.257856 4.703634 0.000000 36 H 9.930053 2.502618 4.731625 4.524503 1.773867 37 H 8.935189 2.491273 4.905178 4.845090 1.770962 38 H 8.835301 4.030018 2.543330 3.487719 3.448718 39 H 10.537166 4.286547 4.498876 4.656417 3.443565 40 H 13.985723 4.534620 6.139715 4.713667 6.470691 41 H 13.008826 5.786402 6.571547 6.215037 5.494511 42 H 12.122077 4.678738 3.659767 2.547756 6.693796 43 H 6.616126 5.160814 4.577886 5.156178 5.953852 44 H 11.629602 6.868636 4.780454 5.185743 7.112664 45 H 4.582041 6.831365 5.851281 6.887299 6.715159 46 H 4.598658 5.564668 4.734744 6.122664 3.672577 47 H 2.671714 8.948285 7.717942 9.013213 8.185031 48 H 2.672788 8.043019 6.929517 8.464582 5.963039 36 37 38 39 40 36 H 0.000000 37 H 1.772070 0.000000 38 H 3.952188 4.795626 0.000000 39 H 3.073598 4.618188 2.403456 0.000000 40 H 4.990022 6.212048 6.003469 4.952470 0.000000 41 H 4.458880 6.227726 4.740448 2.503749 4.298239 42 H 6.176807 6.985923 4.555746 5.291551 4.176550 43 H 6.858223 5.702184 6.555704 8.252123 9.348338 44 H 7.130505 8.289065 3.757910 4.586690 6.629799 45 H 8.017348 6.789169 7.385755 9.225229 11.166620 46 H 5.409814 4.716263 4.606160 6.041785 9.551762 47 H 9.726452 8.525800 8.819915 10.697745 13.292777 48 H 7.735703 7.004080 6.683828 8.129255 11.989287 41 42 43 44 45 41 H 0.000000 42 H 6.063761 0.000000 43 H 10.418651 7.484513 0.000000 44 H 5.493306 4.162158 9.281548 0.000000 45 H 11.589835 9.182653 2.225277 10.215523 0.000000 46 H 8.491775 8.288077 4.793623 8.015798 4.294850 47 H 13.161521 11.219920 4.682139 11.580112 2.458268 48 H 10.551555 10.521818 6.336716 9.710990 4.957683 46 47 48 46 H 0.000000 47 H 4.958040 0.000000 48 H 2.483983 4.301455 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2931544 0.0608684 0.0595616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6685582602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= 0.000054 -0.000186 -0.000187 Rot= 1.000000 -0.000010 0.000000 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1606 1005. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3103 1892. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990341 A.U. after 8 cycles NFock= 8 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 0.000016294 0.000018432 0.000028938 2 9 -0.000001477 -0.000007437 -0.000001954 3 9 0.000005979 0.000000077 -0.000006043 4 8 0.000004969 -0.000040460 -0.000002507 5 7 0.000026750 -0.000006267 -0.000007540 6 7 -0.000003262 0.000022087 -0.000028144 7 7 0.000021899 0.000019217 0.000031160 8 7 -0.000036914 0.000015967 0.000017870 9 7 0.000028225 0.000017553 -0.000001449 10 6 -0.000005739 0.000015851 -0.000010895 11 6 -0.000011255 -0.000026083 0.000013269 12 6 -0.000006416 -0.000021727 0.000015120 13 6 0.000012556 -0.000013093 0.000019488 14 6 -0.000004643 0.000008952 -0.000000068 15 6 -0.000012833 -0.000009036 -0.000019636 16 6 -0.000004885 -0.000001343 -0.000015936 17 6 -0.000017506 -0.000000074 -0.000033274 18 6 0.000005096 -0.000002236 0.000007500 19 6 0.000008021 -0.000006458 0.000011430 20 6 0.000024624 0.000017710 -0.000006687 21 6 -0.000032287 0.000008466 -0.000009035 22 6 -0.000007147 -0.000024799 -0.000008344 23 6 -0.000014008 0.000002030 0.000005740 24 6 -0.000015435 0.000000944 0.000007755 25 6 0.000000568 -0.000024601 0.000010819 26 6 0.000000537 -0.000004365 0.000034478 27 6 0.000012230 -0.000004558 -0.000013949 28 6 0.000034287 0.000001612 0.000021096 29 6 -0.000011463 0.000007500 -0.000037671 30 6 0.000006722 0.000009270 0.000009968 31 6 -0.000055587 -0.000026321 0.000015416 32 1 0.000005225 0.000015228 -0.000020728 33 1 -0.000000138 -0.000002917 0.000001926 34 1 0.000006295 0.000005973 -0.000002946 35 1 0.000006604 0.000001959 -0.000016141 36 1 0.000008071 0.000002037 -0.000000953 37 1 0.000001242 0.000006972 -0.000005271 38 1 -0.000003809 0.000007506 -0.000000409 39 1 -0.000002767 0.000006558 -0.000000169 40 1 -0.000002973 -0.000001809 -0.000003232 41 1 0.000001019 0.000005232 -0.000006180 42 1 0.000016078 0.000018840 -0.000001624 43 1 -0.000006565 -0.000014849 0.000000648 44 1 0.000002581 -0.000008733 0.000012581 45 1 0.000003941 0.000006189 -0.000014489 46 1 0.000010848 0.000005352 -0.000001821 47 1 -0.000009391 -0.000003620 0.000005531 48 1 -0.000004161 0.000003269 0.000006363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055587 RMS 0.000014951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044220 RMS 0.000010654 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= -3.01D-07 DEPred=-2.55D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 7.98D-03 DXMaxT set to 2.47D-01 ITU= 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00250 0.00406 0.00466 0.00775 0.00836 Eigenvalues --- 0.00983 0.01096 0.01278 0.01502 0.01667 Eigenvalues --- 0.01694 0.01726 0.01759 0.01801 0.01839 Eigenvalues --- 0.02002 0.02034 0.02044 0.02115 0.02124 Eigenvalues --- 0.02131 0.02162 0.02171 0.02173 0.02189 Eigenvalues --- 0.02207 0.02214 0.02230 0.02238 0.02256 Eigenvalues --- 0.02259 0.02271 0.02340 0.02386 0.02468 Eigenvalues --- 0.02543 0.02643 0.02861 0.03912 0.04870 Eigenvalues --- 0.04977 0.05426 0.05643 0.05701 0.05797 Eigenvalues --- 0.06258 0.06788 0.07680 0.09326 0.12635 Eigenvalues --- 0.14535 0.15977 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16023 0.16031 0.16117 0.16235 0.16928 Eigenvalues --- 0.17579 0.19130 0.19838 0.21742 0.22149 Eigenvalues --- 0.22465 0.23115 0.23255 0.23634 0.24078 Eigenvalues --- 0.24259 0.24622 0.24787 0.24927 0.24997 Eigenvalues --- 0.25000 0.25004 0.25210 0.25779 0.27255 Eigenvalues --- 0.27491 0.28199 0.29269 0.29609 0.29783 Eigenvalues --- 0.31010 0.32551 0.33235 0.33715 0.34321 Eigenvalues --- 0.34463 0.34515 0.34604 0.34881 0.35323 Eigenvalues --- 0.35335 0.35371 0.35407 0.35462 0.35548 Eigenvalues --- 0.35663 0.35844 0.35896 0.35986 0.36455 Eigenvalues --- 0.36643 0.39853 0.41420 0.42028 0.42178 Eigenvalues --- 0.42843 0.43213 0.44748 0.45395 0.45902 Eigenvalues --- 0.46415 0.46717 0.47021 0.47216 0.47469 Eigenvalues --- 0.47934 0.48042 0.48421 0.49864 0.51865 Eigenvalues --- 0.52392 0.52971 0.54590 0.55325 0.59075 Eigenvalues --- 0.61295 0.64698 1.22665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.86281095D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27270 0.32686 -0.39392 -0.06094 -0.04248 RFO-DIIS coefs: -0.07482 0.00157 -0.02897 Iteration 1 RMS(Cart)= 0.00202736 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32212 0.00002 -0.00013 0.00007 -0.00006 3.32206 R2 3.23538 -0.00002 0.00013 -0.00011 0.00002 3.23540 R3 2.56775 0.00000 0.00002 -0.00002 0.00000 2.56775 R4 2.53621 -0.00000 -0.00007 0.00005 -0.00003 2.53619 R5 2.66440 -0.00001 0.00009 -0.00005 0.00004 2.66445 R6 1.84053 0.00001 -0.00001 0.00001 0.00000 1.84053 R7 2.57118 -0.00002 0.00005 -0.00006 -0.00001 2.57117 R8 2.73602 0.00002 -0.00005 0.00006 0.00000 2.73603 R9 2.54543 0.00004 -0.00001 0.00005 0.00005 2.54548 R10 2.45578 0.00002 -0.00006 0.00007 0.00001 2.45580 R11 2.60229 0.00002 -0.00008 0.00007 -0.00001 2.60228 R12 2.51012 0.00000 0.00003 -0.00001 0.00002 2.51014 R13 2.50087 -0.00000 -0.00003 0.00002 -0.00002 2.50085 R14 2.56033 0.00001 -0.00006 0.00004 -0.00002 2.56031 R15 2.20899 0.00003 -0.00004 0.00004 -0.00000 2.20899 R16 2.94558 -0.00002 -0.00002 -0.00001 -0.00003 2.94555 R17 2.92128 0.00004 0.00004 0.00006 0.00009 2.92137 R18 2.89051 -0.00000 -0.00005 0.00004 -0.00001 2.89051 R19 2.88145 -0.00000 0.00001 -0.00001 -0.00000 2.88145 R20 2.83616 -0.00001 0.00004 -0.00001 0.00003 2.83619 R21 2.07218 -0.00002 0.00016 -0.00015 0.00002 2.07220 R22 2.06744 0.00000 0.00001 -0.00001 -0.00001 2.06744 R23 2.06175 -0.00001 0.00002 -0.00003 -0.00001 2.06174 R24 2.63538 -0.00000 -0.00004 0.00004 0.00000 2.63539 R25 2.63894 0.00003 -0.00008 0.00009 0.00000 2.63895 R26 2.06124 0.00001 -0.00004 0.00005 0.00001 2.06124 R27 2.06567 -0.00001 0.00001 -0.00003 -0.00002 2.06565 R28 2.06406 -0.00000 0.00001 -0.00002 -0.00001 2.06405 R29 2.61700 -0.00001 -0.00001 -0.00001 -0.00003 2.61697 R30 2.62822 -0.00002 0.00003 -0.00003 0.00000 2.62822 R31 2.05014 -0.00000 0.00002 -0.00002 0.00000 2.05014 R32 2.60144 0.00000 0.00001 -0.00001 0.00000 2.60144 R33 2.76665 -0.00000 0.00003 -0.00000 0.00002 2.76668 R34 2.62227 0.00001 0.00002 0.00000 0.00003 2.62229 R35 2.04612 0.00000 -0.00000 0.00001 0.00000 2.04612 R36 2.62065 0.00002 -0.00003 0.00003 0.00000 2.62065 R37 2.04788 0.00000 -0.00001 0.00001 0.00000 2.04788 R38 2.04397 -0.00002 0.00006 -0.00007 -0.00001 2.04397 R39 2.04237 -0.00000 0.00001 -0.00001 -0.00000 2.04237 R40 2.65271 0.00002 -0.00006 0.00007 0.00001 2.65273 R41 2.65212 0.00002 -0.00005 0.00008 0.00003 2.65215 R42 2.04265 -0.00001 0.00004 -0.00005 -0.00001 2.04264 R43 2.61457 0.00000 -0.00002 0.00000 -0.00002 2.61455 R44 2.05226 -0.00002 0.00006 -0.00007 -0.00000 2.05226 R45 2.61684 -0.00001 0.00002 -0.00004 -0.00002 2.61682 R46 2.04969 -0.00001 0.00002 -0.00003 -0.00002 2.04967 R47 2.65369 0.00002 -0.00003 0.00005 0.00002 2.65371 R48 2.05029 -0.00001 0.00003 -0.00002 0.00001 2.05029 R49 2.65149 0.00002 -0.00005 0.00005 0.00000 2.65150 R50 2.05052 -0.00000 0.00003 -0.00002 0.00001 2.05053 R51 2.69185 -0.00003 0.00009 -0.00011 -0.00002 2.69183 A1 1.55602 -0.00000 0.00001 0.00000 0.00001 1.55603 A2 1.86582 -0.00000 0.00002 -0.00008 -0.00006 1.86575 A3 2.09016 -0.00000 0.00004 -0.00002 0.00003 2.09019 A4 1.91107 -0.00001 -0.00002 0.00001 -0.00001 1.91106 A5 2.26926 0.00002 -0.00014 0.00006 -0.00008 2.26918 A6 1.95310 -0.00002 0.00009 -0.00009 -0.00000 1.95310 A7 1.77886 -0.00000 0.00009 -0.00011 -0.00002 1.77885 A8 1.78425 -0.00003 0.00019 -0.00021 -0.00002 1.78423 A9 1.86435 -0.00001 0.00022 -0.00031 -0.00009 1.86426 A10 1.89854 0.00002 -0.00014 0.00008 -0.00007 1.89847 A11 1.93407 -0.00001 -0.00003 0.00005 0.00002 1.93409 A12 1.92280 -0.00002 -0.00000 0.00003 0.00002 1.92282 A13 1.91288 0.00000 -0.00021 0.00016 -0.00005 1.91283 A14 1.93012 0.00001 0.00017 -0.00001 0.00015 1.93028 A15 1.93607 0.00001 0.00006 -0.00002 0.00003 1.93610 A16 1.95645 -0.00001 -0.00000 -0.00002 -0.00002 1.95643 A17 1.84978 -0.00000 -0.00006 -0.00000 -0.00006 1.84972 A18 1.92843 -0.00000 -0.00002 -0.00004 -0.00006 1.92837 A19 1.91076 0.00000 0.00004 0.00003 0.00007 1.91083 A20 1.87945 0.00001 -0.00001 0.00005 0.00004 1.87949 A21 1.93376 0.00004 -0.00004 0.00007 0.00003 1.93379 A22 1.90145 -0.00002 0.00008 -0.00009 -0.00001 1.90145 A23 1.87634 -0.00001 -0.00001 -0.00001 -0.00002 1.87632 A24 1.89423 -0.00001 -0.00021 0.00008 -0.00013 1.89410 A25 1.95698 -0.00001 0.00018 -0.00002 0.00016 1.95713 A26 1.90023 0.00000 -0.00001 -0.00002 -0.00003 1.90020 A27 2.14276 -0.00000 -0.00002 -0.00001 -0.00003 2.14272 A28 2.11112 0.00000 -0.00002 0.00004 0.00002 2.11114 A29 2.02929 -0.00000 0.00004 -0.00003 0.00002 2.02931 A30 1.92186 0.00001 -0.00021 0.00018 -0.00002 1.92184 A31 1.93282 -0.00000 0.00004 -0.00003 0.00001 1.93283 A32 1.92828 -0.00001 0.00005 -0.00007 -0.00001 1.92826 A33 1.89604 -0.00000 0.00007 -0.00004 0.00003 1.89606 A34 1.89256 -0.00000 0.00002 -0.00003 -0.00001 1.89255 A35 1.89132 0.00000 0.00003 -0.00002 0.00001 1.89133 A36 1.98663 0.00000 -0.00001 0.00002 0.00001 1.98664 A37 2.11198 -0.00001 0.00017 -0.00007 0.00010 2.11208 A38 2.18454 0.00000 -0.00016 0.00005 -0.00011 2.18444 A39 2.07759 -0.00000 -0.00007 0.00004 -0.00003 2.07756 A40 2.04474 -0.00001 0.00011 -0.00008 0.00003 2.04478 A41 2.16079 0.00001 -0.00003 0.00003 -0.00000 2.16079 A42 2.13341 -0.00000 -0.00002 0.00001 -0.00001 2.13340 A43 2.05341 0.00000 -0.00012 0.00010 -0.00002 2.05339 A44 2.09635 -0.00000 0.00014 -0.00011 0.00003 2.09637 A45 2.00044 0.00001 -0.00003 0.00003 0.00000 2.00044 A46 2.07939 0.00001 -0.00007 0.00010 0.00003 2.07942 A47 2.20336 -0.00002 0.00010 -0.00014 -0.00003 2.20332 A48 2.04630 -0.00000 0.00003 -0.00004 -0.00000 2.04630 A49 2.11352 0.00000 0.00001 0.00001 0.00002 2.11354 A50 2.12336 0.00000 -0.00004 0.00003 -0.00002 2.12335 A51 2.06768 -0.00000 0.00002 -0.00002 -0.00000 2.06768 A52 2.12317 -0.00000 0.00002 -0.00002 -0.00000 2.12317 A53 2.09233 0.00000 -0.00003 0.00004 0.00000 2.09233 A54 1.93282 0.00002 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-0.00020 -0.00010 -0.00030 -3.12870 D61 1.05742 -0.00000 -0.00017 -0.00016 -0.00033 1.05709 D62 -1.03825 -0.00000 -0.00027 -0.00007 -0.00034 -1.03859 D63 1.78669 -0.00001 -0.00122 0.00017 -0.00104 1.78565 D64 -1.34569 -0.00000 -0.00114 0.00020 -0.00093 -1.34662 D65 -2.32735 -0.00000 -0.00116 0.00010 -0.00106 -2.32840 D66 0.82345 -0.00000 -0.00108 0.00013 -0.00095 0.82251 D67 -0.24126 0.00000 -0.00113 0.00015 -0.00098 -0.24224 D68 2.90954 0.00000 -0.00105 0.00018 -0.00087 2.90867 D69 0.00197 -0.00000 0.00011 0.00002 0.00014 0.00211 D70 3.13085 0.00000 0.00024 -0.00014 0.00010 3.13095 D71 -3.13305 -0.00000 -0.00039 0.00037 -0.00002 -3.13307 D72 -0.00416 0.00000 -0.00027 0.00021 -0.00006 -0.00422 D73 -3.13401 0.00000 -0.00035 0.00024 -0.00011 -3.13412 D74 0.01460 -0.00000 -0.00040 0.00024 -0.00016 0.01444 D75 0.00113 0.00000 0.00015 -0.00010 0.00005 0.00118 D76 -3.13344 -0.00000 0.00010 -0.00010 -0.00001 -3.13345 D77 3.13335 0.00000 0.00032 -0.00031 0.00000 3.13335 D78 -0.00581 0.00000 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0.00000 0.00009 -0.00010 -0.00001 3.13788 D97 3.13961 0.00000 -0.00014 0.00016 0.00001 3.13962 D98 -0.00151 0.00000 -0.00011 0.00011 -0.00000 -0.00152 D99 -0.00128 0.00000 -0.00004 0.00004 -0.00000 -0.00128 D100 3.14078 -0.00000 -0.00000 -0.00001 -0.00002 3.14077 D101 -3.14081 -0.00000 -0.00013 -0.00003 -0.00016 -3.14097 D102 0.00487 -0.00000 -0.00029 -0.00010 -0.00040 0.00448 D103 0.00076 -0.00000 -0.00015 0.00001 -0.00014 0.00062 D104 -3.13674 -0.00000 -0.00031 -0.00007 -0.00037 -3.13712 D105 3.14132 0.00000 0.00011 0.00003 0.00015 3.14146 D106 0.00130 0.00000 0.00016 -0.00001 0.00014 0.00144 D107 -0.00026 0.00000 0.00013 -0.00000 0.00013 -0.00013 D108 -3.14028 0.00000 0.00017 -0.00005 0.00012 -3.14015 D109 -0.00080 -0.00000 0.00007 -0.00002 0.00005 -0.00075 D110 -3.14044 -0.00000 -0.00001 -0.00003 -0.00004 -3.14048 D111 3.13675 0.00000 0.00022 0.00006 0.00028 3.13703 D112 -0.00289 0.00000 0.00014 0.00005 0.00019 -0.00270 D113 -0.00020 0.00000 -0.00002 -0.00000 -0.00002 -0.00022 D114 -3.14135 -0.00000 -0.00004 -0.00001 -0.00005 -3.14140 D115 3.13979 0.00000 -0.00007 0.00005 -0.00002 3.13977 D116 -0.00136 0.00000 -0.00009 0.00004 -0.00005 -0.00141 D117 0.00033 0.00000 0.00004 0.00002 0.00006 0.00038 D118 -3.14051 0.00000 -0.00002 0.00003 0.00001 -3.14050 D119 3.13998 0.00000 0.00012 0.00003 0.00015 3.14013 D120 -0.00085 0.00000 0.00006 0.00004 0.00010 -0.00075 D121 0.00017 -0.00000 -0.00006 -0.00001 -0.00007 0.00010 D122 3.14100 -0.00000 -0.00001 -0.00002 -0.00002 3.14098 D123 3.14132 -0.00000 -0.00004 0.00000 -0.00004 3.14128 D124 -0.00103 -0.00000 0.00001 -0.00001 0.00001 -0.00102 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.013688 0.000006 NO RMS Displacement 0.002027 0.000004 NO Predicted change in Energy=-1.635934D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746937 -1.474367 2.594186 2 9 0 -3.557239 -1.001691 1.737842 3 9 0 -6.955738 -0.994548 -1.490586 4 8 0 -0.809857 0.371851 -1.217304 5 7 0 -2.231012 1.999397 0.844210 6 7 0 1.594312 -1.032101 0.204345 7 7 0 -2.015495 2.780253 -0.248979 8 7 0 -3.905545 3.422202 0.832976 9 7 0 8.772589 0.633201 -1.724997 10 6 0 -1.519982 -0.155140 -0.119124 11 6 0 -0.845969 -1.512857 0.244084 12 6 0 -1.406025 0.830512 1.066364 13 6 0 -2.986669 -0.391661 -0.483178 14 6 0 -0.755858 -2.420377 -0.977922 15 6 0 0.510033 -1.323365 0.858819 16 6 0 -3.938964 -0.802742 0.449034 17 6 0 -3.443814 -0.194467 -1.787886 18 6 0 2.680468 -0.903354 1.041009 19 6 0 -5.273995 -1.011423 0.145826 20 6 0 -4.772886 -0.393105 -2.146234 21 6 0 -3.365395 2.388168 1.457778 22 6 0 2.404290 -1.105355 2.374430 23 6 0 -5.667818 -0.799028 -1.167714 24 6 0 3.987342 -0.576572 0.467619 25 6 0 -3.048456 3.613841 -0.198679 26 6 0 5.138989 -0.482472 1.264741 27 6 0 4.104752 -0.349470 -0.912356 28 6 0 6.367067 -0.172007 0.708259 29 6 0 5.329076 -0.038665 -1.479803 30 6 0 6.473845 0.053274 -0.673715 31 6 0 7.736250 0.371891 -1.251546 32 1 0 -1.491647 -1.978205 0.998401 33 1 0 -0.362100 1.144763 1.157987 34 1 0 -1.722741 0.379432 2.007937 35 1 0 -0.104931 -1.973005 -1.730197 36 1 0 -1.744045 -2.575442 -1.418710 37 1 0 -0.345738 -3.394192 -0.701355 38 1 0 -1.050703 1.313150 -1.284853 39 1 0 -2.720006 0.118057 -2.533142 40 1 0 -5.977822 -1.325094 0.906491 41 1 0 -5.117232 -0.237972 -3.161986 42 1 0 -3.741975 1.896131 2.344338 43 1 0 3.076300 -1.064582 3.219897 44 1 0 -3.174900 4.393335 -0.936776 45 1 0 5.076598 -0.657589 2.334720 46 1 0 3.214925 -0.420738 -1.528449 47 1 0 7.251631 -0.102616 1.332671 48 1 0 5.410752 0.135563 -2.547698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.413919 0.000000 3 F 8.731941 4.687493 0.000000 4 O 4.512160 4.262349 6.301871 0.000000 5 N 4.898738 3.400586 6.061189 2.986374 0.000000 6 N 2.573905 5.375037 8.716510 3.126052 4.922653 7 N 5.815188 4.541754 6.340087 2.862100 1.360604 8 N 6.980247 4.528900 5.848957 4.805369 2.197399 9 N 9.354586 12.910801 15.814069 9.599445 11.381852 10 C 3.773769 2.883641 5.668594 1.409964 2.464874 11 C 2.839333 3.137450 6.372362 2.385180 3.822882 12 C 3.504562 2.904406 6.377158 2.404356 1.447842 13 C 4.958048 2.372892 4.139064 2.420827 2.837276 14 C 3.989146 4.151599 6.382344 2.802991 5.003064 15 C 1.757960 4.173591 7.833618 2.987668 4.307469 16 C 5.197156 1.358794 3.591635 3.734657 3.305336 17 C 6.197023 3.618733 3.614156 2.753908 3.634812 18 C 2.544987 6.277280 9.963622 4.348391 5.708532 19 C 6.516165 2.341337 2.346570 4.868274 4.337340 20 C 7.355893 4.115122 2.357212 4.141699 4.596515 21 C 5.755161 3.406815 5.746841 4.213356 1.347009 22 C 1.712099 5.996317 10.127228 5.041174 5.785074 23 C 7.467065 3.596925 1.342092 4.997319 4.867304 24 C 3.978510 7.662564 11.124759 5.172194 6.741318 25 C 6.935054 5.031115 6.178440 4.069327 2.088603 26 C 4.694827 8.724551 12.415171 6.502245 7.788032 27 C 4.983588 8.133576 11.094364 4.976613 6.981734 28 C 6.069491 10.012007 13.528068 7.450626 8.869073 29 C 6.297192 9.499856 12.321951 6.158241 8.167599 30 C 6.768333 10.370690 13.495143 7.310903 9.047984 31 C 8.188334 11.762910 14.757330 8.546176 10.314421 32 H 2.794932 2.401463 6.084318 3.301053 4.048673 33 H 3.186294 3.892609 7.420758 2.537694 2.078867 34 H 3.143179 2.312106 6.442961 3.351955 2.058370 35 H 4.435606 4.988905 6.924474 2.501666 5.189198 36 H 4.849814 3.965878 5.446662 3.098356 5.127095 37 H 3.967399 4.689081 7.076247 3.829450 5.918938 38 H 5.103793 4.558279 6.343283 0.973968 2.529224 39 H 6.391010 4.494008 4.501804 2.333347 3.896801 40 H 6.934910 2.579720 2.609897 5.839348 5.009461 41 H 8.309673 5.198573 2.597323 4.765201 5.420856 42 H 5.618987 2.966368 5.778489 4.858605 2.131679 43 H 2.446502 6.797374 11.083111 6.070776 6.572627 44 H 7.891668 6.033745 6.605356 4.673805 3.129501 45 H 4.413662 8.661283 12.630266 6.951761 7.917220 46 H 4.919067 7.541112 10.186907 4.113865 6.414421 47 H 6.766400 10.853763 14.512603 8.468476 9.725100 48 H 7.126150 10.004203 12.462934 6.365671 8.565949 6 7 8 9 10 6 N 0.000000 7 N 5.269749 0.000000 8 N 7.105239 2.270466 0.000000 9 N 7.617300 11.098253 13.230905 0.000000 10 C 3.251541 2.979753 4.403951 10.446881 0.000000 11 C 2.487504 4.476795 5.836318 10.049851 1.558720 12 C 3.635166 2.429623 3.608175 10.556269 1.545923 13 C 4.676349 3.325518 4.137892 11.868977 1.529591 14 C 2.974620 5.400426 6.880088 10.033632 2.540220 15 C 1.299551 4.944208 6.482161 8.875477 2.538127 16 C 5.543431 4.126113 4.242485 12.975821 2.567813 17 C 5.482092 3.641056 4.490257 12.244570 2.547046 18 C 1.377068 6.106153 7.882213 6.864818 4.421483 19 C 6.868587 5.015027 4.690614 14.265738 3.859537 20 C 6.817240 4.612265 4.917778 13.590830 3.840207 21 C 6.153700 2.211103 1.323392 12.670462 3.515762 22 C 2.317477 6.443192 7.917631 7.770657 4.745591 23 C 7.394282 5.195651 4.992709 14.521956 4.326508 24 C 2.450186 6.914899 8.855583 5.400899 5.554502 25 C 6.580464 1.328310 1.354858 12.286210 4.067896 26 C 3.740490 8.007706 9.860857 4.835940 6.809121 27 C 2.831133 6.905987 9.024220 4.838877 5.683715 28 C 4.875744 8.938652 10.883954 3.515058 7.930347 29 C 4.215653 7.962660 10.129402 3.517003 6.983882 30 C 5.075319 8.926685 11.015967 2.593402 8.015752 31 C 6.466391 10.094646 12.213968 1.168948 9.340127 32 H 3.323971 4.947048 5.917657 10.935762 2.138511 33 H 3.078266 2.718105 4.224733 9.592489 2.159039 34 H 4.030908 3.308068 3.924744 11.142314 2.202560 35 H 2.741383 5.332703 7.079745 9.252173 2.811149 36 H 4.020055 5.488663 6.761206 10.999491 2.756264 37 H 3.188034 6.412214 7.841532 10.020560 3.494180 38 H 3.835885 2.038688 4.133210 9.856628 1.932621 39 H 5.237370 3.577852 4.863499 11.532485 2.709646 40 H 7.610261 5.821427 5.180401 15.110734 4.721548 41 H 7.550341 5.216901 5.552006 13.991105 4.712332 42 H 6.452137 3.238471 2.154034 13.220015 3.900463 43 H 3.360194 7.262385 8.635670 7.731892 5.753430 44 H 7.313200 2.102218 2.146850 12.549996 4.908761 45 H 4.099399 8.294097 9.978920 5.639840 7.056109 46 H 2.450046 6.264238 8.428856 5.660128 4.947331 47 H 5.843143 9.833218 11.711389 3.493434 8.891100 48 H 4.847927 8.211433 10.441473 3.496631 7.349664 11 12 13 14 15 11 C 0.000000 12 C 2.545818 0.000000 13 C 2.523606 2.528483 0.000000 14 C 1.524799 3.894882 3.055647 0.000000 15 C 1.500849 2.890250 3.859528 2.485867 0.000000 16 C 3.180077 3.076426 1.394586 3.845141 4.498061 17 C 3.551880 3.653753 1.396470 3.582712 4.890028 18 C 3.666380 4.439185 5.890791 4.264479 2.218195 19 C 4.457410 4.381929 2.451858 4.864311 5.836150 20 C 4.731611 4.811838 2.440560 4.648796 6.148575 21 C 4.799850 2.533500 3.411480 5.988691 5.399368 22 C 3.907507 4.469577 6.143104 4.791042 2.435736 23 C 5.074737 5.080294 2.796980 5.176113 6.522853 24 C 4.928234 5.605960 7.040954 5.290288 3.578046 25 C 5.597323 3.470567 4.016069 6.501924 6.177148 26 C 6.158178 6.678360 8.312027 6.598048 4.722193 27 C 5.215406 5.972969 7.104522 5.283795 4.124019 28 C 7.351274 7.845652 9.431870 7.657313 5.971025 29 C 6.578465 7.252587 8.382690 6.553691 5.508428 30 C 7.541538 8.107054 9.472888 7.647228 6.309583 31 C 8.913117 9.442681 10.777495 8.943575 7.716588 32 H 1.096560 2.810844 2.635770 2.154705 2.110692 33 H 2.851717 1.094042 3.455776 4.174611 2.634725 34 H 2.731422 1.091028 2.897888 4.205847 3.034020 35 H 2.158392 4.168130 3.515697 1.090764 2.739200 36 H 2.168067 4.229702 2.681088 1.093093 3.440307 37 H 2.164141 4.700762 4.004661 1.092246 2.730350 38 H 3.219609 2.426400 2.701302 3.757708 3.739310 39 H 3.726242 3.897510 2.129150 3.566544 4.900639 40 H 5.177833 5.057027 3.427750 5.658583 6.488031 41 H 5.609842 5.726575 3.426212 5.343651 7.000790 42 H 4.941570 2.868000 3.714744 6.211807 5.536379 43 H 4.943745 5.321685 7.136189 5.843398 3.496768 44 H 6.457666 4.453672 4.810133 7.230500 7.034455 45 H 6.338694 6.771084 8.545616 6.935313 4.845106 46 H 4.563492 5.445353 6.289134 4.479817 3.718901 47 H 8.291256 8.711869 10.402099 8.650477 6.867598 48 H 7.046836 7.746796 8.663539 6.857413 6.144093 16 17 18 19 20 16 C 0.000000 17 C 2.370439 0.000000 18 C 6.646611 6.783215 0.000000 19 C 1.384843 2.784999 8.005405 0.000000 20 C 2.756564 1.390792 8.122276 2.426308 0.000000 21 C 3.395358 4.148553 6.896396 4.113538 4.765021 22 C 6.635932 7.235669 1.376622 7.995721 8.512083 23 C 2.367028 2.386692 8.636158 1.387658 1.386787 24 C 7.929554 7.775306 1.464063 9.277122 9.143713 25 C 4.551785 4.145491 7.400166 5.144392 4.777264 26 C 9.120153 9.114055 2.504301 10.486276 10.482748 27 C 8.170692 7.600752 2.480123 9.461438 8.963081 28 C 10.328568 10.123470 3.773143 11.684831 11.501982 29 C 9.497410 8.779681 3.757300 10.770981 10.130123 30 C 10.508088 9.983122 4.271431 11.824422 11.351499 31 C 11.856743 11.207241 5.695874 13.157989 12.564401 32 H 2.769996 3.841363 4.308557 3.995961 4.813294 33 H 4.133926 4.468631 3.669563 5.458966 5.721709 34 H 2.956241 4.207104 4.687083 4.244212 5.211271 35 H 4.562715 3.783473 4.072123 5.582412 4.945602 36 H 3.383578 2.948652 5.331268 4.165870 3.803388 37 H 4.577147 4.584415 4.289292 5.539225 5.540202 38 H 3.978117 2.872793 4.923836 5.028586 4.184249 39 H 3.350687 1.084886 6.556139 3.869813 2.150652 40 H 2.153848 3.867709 8.669599 1.082762 3.411687 41 H 3.840149 2.165726 8.883244 3.400650 1.083693 42 H 3.303770 4.640557 7.126259 3.954037 5.144766 43 H 7.547197 8.267217 2.220413 8.898324 9.531840 44 H 5.431711 4.673825 8.139526 5.898274 5.189062 45 H 9.211799 9.476697 2.734141 10.585425 10.824105 46 H 7.431991 6.667632 2.668460 8.672593 8.011713 47 H 11.247240 11.141762 4.649922 12.614509 12.521030 48 H 9.862962 8.893233 4.627377 11.078559 10.205252 21 22 23 24 25 21 C 0.000000 22 C 6.806924 0.000000 23 C 4.727851 8.820405 0.000000 24 C 7.989545 2.534086 9.795198 0.000000 25 C 2.084844 7.656640 5.222403 8.216202 0.000000 26 C 8.977883 3.016284 11.081702 1.403763 9.271226 27 C 8.301523 3.777022 9.786237 1.403458 8.208870 28 C 10.091436 4.398962 12.196348 2.425835 10.188585 29 C 9.492772 4.954524 11.027567 2.425293 9.228495 30 C 10.334680 5.214871 12.181561 2.807498 10.177304 31 C 11.603978 6.615115 13.455375 4.231953 11.310555 32 H 4.773591 4.222990 4.850043 5.680283 5.926857 33 H 3.264308 3.767715 6.110470 4.728345 3.892737 34 H 2.652547 4.401284 5.199727 5.990958 4.133773 35 H 6.309805 4.888452 5.713171 4.850476 6.497903 36 H 5.961576 5.810142 4.314469 6.356297 6.441831 37 H 6.871380 4.718249 5.939436 5.299156 7.527940 38 H 3.746396 5.583591 5.078659 5.658984 3.234806 39 H 4.636526 7.199959 3.375653 7.380758 4.216408 40 H 4.573512 8.512516 2.162215 10.002869 5.847706 41 H 5.595334 9.379634 2.143607 9.807239 5.281806 42 H 1.081620 6.840059 4.827759 8.329386 3.146177 43 H 7.518110 1.080776 9.786790 2.939930 8.431308 44 H 3.129037 8.504530 5.764426 8.830063 1.080919 45 H 9.017367 2.709853 11.301749 2.163125 9.522591 46 H 7.752942 4.044539 8.898110 2.145973 7.568095 47 H 10.906003 5.058405 13.177598 3.410064 11.056622 48 H 9.906504 5.899664 11.203238 3.409600 9.443226 26 27 28 29 30 26 C 0.000000 27 C 2.413937 0.000000 28 C 1.383560 2.788541 0.000000 29 C 2.786687 1.384762 2.425453 0.000000 30 C 2.413809 2.414902 1.404281 1.403113 0.000000 31 C 3.715831 3.717955 2.451800 2.452579 1.424455 32 H 6.802462 6.133796 8.068824 7.511696 8.388798 33 H 5.737706 5.145077 6.871523 6.383410 7.160770 34 H 6.955470 6.558894 8.212080 7.878278 8.630276 35 H 6.220132 4.585429 7.146777 5.773457 6.964356 36 H 7.678385 6.278517 8.722996 7.514520 8.660189 37 H 6.513515 5.396454 7.578340 6.638453 7.641498 38 H 6.930871 5.429712 7.823139 6.524338 7.653730 39 H 8.749192 7.030139 9.652239 8.119225 9.380222 40 H 11.154454 10.291664 12.400210 11.627349 12.626993 41 H 11.173440 9.493063 12.119087 10.582760 11.858726 42 H 9.257149 8.787486 10.447329 10.032520 10.810538 43 H 2.901064 4.317942 4.234875 5.311750 5.287072 44 H 9.886401 8.688390 10.705028 9.604952 10.583175 45 H 1.086008 3.403370 2.132247 3.872648 3.392389 46 H 3.392307 1.084639 3.873078 2.148949 3.402325 47 H 2.147594 3.873492 1.084969 3.407392 2.157508 48 H 3.871759 2.148310 3.407403 1.085093 2.156096 31 32 33 34 35 31 C 0.000000 32 H 9.784645 0.000000 33 H 8.484483 3.324796 0.000000 34 H 10.004839 2.575077 1.777495 0.000000 35 H 8.198278 3.060760 4.257725 4.703713 0.000000 36 H 9.929285 2.502563 4.731709 4.524782 1.773880 37 H 8.933343 2.491444 4.905051 4.845270 1.770953 38 H 8.837285 4.029975 2.543619 3.487970 3.448425 39 H 10.537562 4.286604 4.498698 4.656636 3.443237 40 H 13.986159 4.534398 6.140014 4.714266 6.470144 41 H 13.008985 5.786371 6.571560 6.215453 5.493953 42 H 12.124493 4.678247 3.659991 2.547714 6.693290 43 H 6.616071 5.160998 4.577693 5.156047 5.953897 44 H 11.632896 6.868389 4.780491 5.185703 7.112279 45 H 4.582017 6.831663 5.849155 6.885726 6.715811 46 H 4.598621 5.564395 4.739498 6.125916 3.670379 47 H 2.671740 8.948435 7.717213 9.012642 8.185262 48 H 2.672789 8.042758 6.933716 8.467586 5.961303 36 37 38 39 40 36 H 0.000000 37 H 1.772065 0.000000 38 H 3.952189 4.795468 0.000000 39 H 3.073987 4.618278 2.402717 0.000000 40 H 4.989469 6.211820 6.003235 4.952487 0.000000 41 H 4.458830 6.227647 4.739860 2.503776 4.298250 42 H 6.176344 6.985569 4.555638 5.291104 4.176446 43 H 6.858215 5.702074 6.555802 8.251865 9.348628 44 H 7.130460 8.288857 3.757780 4.586209 6.629814 45 H 8.017954 6.790322 7.384371 9.224140 11.166271 46 H 5.407974 4.712094 4.610996 6.043436 9.552664 47 H 9.726621 8.525946 8.819556 10.697045 13.292649 48 H 7.734035 7.000381 6.688190 8.130790 11.990186 41 42 43 44 45 41 H 0.000000 42 H 6.063441 0.000000 43 H 10.418526 7.484738 0.000000 44 H 5.493015 4.162128 9.281395 0.000000 45 H 11.588961 9.180894 2.224944 10.212823 0.000000 46 H 8.492743 8.292456 4.793803 8.022172 4.294881 47 H 13.160890 11.219529 4.681921 11.579141 2.458224 48 H 10.552503 10.526349 6.336811 9.717876 4.957697 46 47 48 46 H 0.000000 47 H 4.958045 0.000000 48 H 2.483948 4.301492 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2931921 0.0608552 0.0595606 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6438609957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= -0.000002 -0.000081 0.000023 Rot= 1.000000 -0.000008 -0.000002 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3405 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2483 987. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990355 A.U. after 7 cycles NFock= 7 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 0.000025534 -0.000009829 0.000035333 2 9 -0.000001958 -0.000002946 -0.000003822 3 9 -0.000002303 -0.000000216 -0.000009476 4 8 -0.000022136 -0.000028369 0.000004121 5 7 0.000019513 -0.000002451 0.000007362 6 7 0.000000601 0.000008249 -0.000026317 7 7 -0.000009397 -0.000001856 0.000003814 8 7 -0.000034698 0.000015246 0.000019710 9 7 0.000026805 0.000004824 -0.000016453 10 6 0.000000955 0.000017565 -0.000021510 11 6 -0.000005234 -0.000025417 0.000037035 12 6 -0.000000239 -0.000014391 0.000000246 13 6 0.000017927 -0.000007624 0.000024773 14 6 -0.000001914 0.000014836 0.000003710 15 6 -0.000016035 0.000007620 -0.000038681 16 6 0.000005086 0.000007486 -0.000010377 17 6 -0.000015014 0.000007503 -0.000023867 18 6 0.000017242 -0.000005717 0.000006695 19 6 -0.000003011 -0.000007238 0.000002519 20 6 0.000024175 0.000017945 -0.000009353 21 6 -0.000029277 -0.000016799 -0.000018730 22 6 -0.000020373 -0.000006430 -0.000006949 23 6 -0.000003776 0.000000385 0.000016030 24 6 -0.000020192 -0.000001879 0.000001224 25 6 0.000025982 -0.000004345 0.000013686 26 6 -0.000007555 -0.000004472 0.000030106 27 6 0.000005695 -0.000004654 0.000007801 28 6 0.000043468 0.000003180 0.000010581 29 6 -0.000005912 0.000006805 -0.000038085 30 6 -0.000000767 -0.000003161 0.000000033 31 6 -0.000042846 0.000000656 0.000044223 32 1 0.000014740 0.000010475 -0.000024689 33 1 -0.000001835 0.000001104 0.000004776 34 1 -0.000001819 -0.000007705 -0.000004249 35 1 0.000003310 -0.000000640 -0.000013863 36 1 0.000003738 0.000002513 -0.000003808 37 1 0.000000782 0.000003668 -0.000004397 38 1 0.000013802 0.000011198 0.000005330 39 1 -0.000006522 0.000001459 -0.000004315 40 1 -0.000001017 -0.000002150 -0.000004163 41 1 0.000000857 0.000005459 -0.000004224 42 1 0.000012149 0.000019113 0.000001769 43 1 -0.000008382 -0.000010964 0.000000493 44 1 0.000002340 -0.000006091 0.000010658 45 1 0.000003919 0.000004728 -0.000014481 46 1 0.000006265 0.000004200 -0.000002860 47 1 -0.000009974 -0.000003787 0.000002371 48 1 -0.000002702 0.000002916 0.000010267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044223 RMS 0.000014752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032153 RMS 0.000008669 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= -1.44D-07 DEPred=-1.64D-07 R= 8.78D-01 Trust test= 8.78D-01 RLast= 6.36D-03 DXMaxT set to 2.47D-01 ITU= 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00177 0.00393 0.00462 0.00758 0.00826 Eigenvalues --- 0.00987 0.01109 0.01282 0.01501 0.01664 Eigenvalues --- 0.01703 0.01737 0.01768 0.01801 0.01935 Eigenvalues --- 0.02021 0.02042 0.02063 0.02119 0.02127 Eigenvalues --- 0.02146 0.02165 0.02172 0.02173 0.02189 Eigenvalues --- 0.02207 0.02213 0.02234 0.02239 0.02258 Eigenvalues --- 0.02266 0.02275 0.02344 0.02455 0.02520 Eigenvalues --- 0.02584 0.02855 0.03341 0.03931 0.04891 Eigenvalues --- 0.05024 0.05448 0.05645 0.05702 0.05858 Eigenvalues --- 0.06342 0.06806 0.07947 0.09333 0.12723 Eigenvalues --- 0.14558 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16026 0.16052 0.16098 0.16288 0.16926 Eigenvalues --- 0.17613 0.18861 0.20413 0.21838 0.22227 Eigenvalues --- 0.22581 0.23154 0.23370 0.23662 0.24114 Eigenvalues --- 0.24221 0.24647 0.24921 0.24959 0.24997 Eigenvalues --- 0.25002 0.25163 0.25334 0.25389 0.27247 Eigenvalues --- 0.27550 0.28259 0.29193 0.29687 0.30409 Eigenvalues --- 0.31538 0.32599 0.33429 0.33835 0.34321 Eigenvalues --- 0.34499 0.34553 0.34637 0.34795 0.35304 Eigenvalues --- 0.35341 0.35376 0.35435 0.35478 0.35550 Eigenvalues --- 0.35666 0.35840 0.35904 0.36182 0.36428 Eigenvalues --- 0.36700 0.40205 0.41424 0.41932 0.42192 Eigenvalues --- 0.42911 0.43267 0.44757 0.45536 0.45773 Eigenvalues --- 0.46440 0.46734 0.47009 0.47187 0.47479 Eigenvalues --- 0.47798 0.48099 0.48835 0.49507 0.51507 Eigenvalues --- 0.52421 0.53022 0.54487 0.55447 0.58889 Eigenvalues --- 0.61309 0.64409 1.22584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.98974587D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27169 0.19843 -0.41610 -0.12624 0.02102 RFO-DIIS coefs: 0.07024 -0.02057 -0.00686 0.00838 Iteration 1 RMS(Cart)= 0.00148681 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32206 0.00003 -0.00001 0.00003 0.00003 3.32209 R2 3.23540 -0.00003 0.00007 -0.00011 -0.00004 3.23536 R3 2.56775 -0.00000 0.00004 -0.00004 -0.00000 2.56775 R4 2.53619 0.00000 -0.00009 0.00009 -0.00001 2.53618 R5 2.66445 -0.00002 -0.00001 0.00002 0.00001 2.66445 R6 1.84053 0.00001 -0.00001 0.00002 0.00001 1.84054 R7 2.57117 -0.00001 0.00002 -0.00003 -0.00001 2.57115 R8 2.73603 0.00001 -0.00009 0.00011 0.00002 2.73605 R9 2.54548 0.00003 0.00007 -0.00001 0.00005 2.54553 R10 2.45580 0.00002 -0.00004 0.00007 0.00003 2.45582 R11 2.60228 0.00002 -0.00001 0.00003 0.00002 2.60230 R12 2.51014 -0.00001 0.00002 -0.00002 0.00000 2.51015 R13 2.50085 0.00000 -0.00006 0.00006 -0.00000 2.50085 R14 2.56031 0.00001 -0.00002 0.00002 0.00001 2.56032 R15 2.20899 0.00003 -0.00001 0.00003 0.00002 2.20901 R16 2.94555 0.00000 0.00008 -0.00008 0.00001 2.94556 R17 2.92137 0.00000 0.00000 0.00004 0.00005 2.92142 R18 2.89051 -0.00001 0.00006 -0.00009 -0.00003 2.89048 R19 2.88145 -0.00001 0.00004 -0.00005 -0.00002 2.88144 R20 2.83619 -0.00001 0.00004 -0.00003 0.00001 2.83620 R21 2.07220 -0.00003 0.00003 -0.00007 -0.00004 2.07216 R22 2.06744 -0.00000 0.00000 -0.00001 -0.00000 2.06743 R23 2.06174 -0.00000 -0.00001 -0.00000 -0.00001 2.06174 R24 2.63539 -0.00000 0.00000 -0.00001 -0.00000 2.63538 R25 2.63895 0.00002 0.00002 0.00001 0.00003 2.63898 R26 2.06124 0.00001 0.00000 0.00001 0.00002 2.06126 R27 2.06565 -0.00000 -0.00003 0.00001 -0.00002 2.06563 R28 2.06405 -0.00000 -0.00001 0.00000 -0.00001 2.06404 R29 2.61697 0.00000 -0.00004 0.00002 -0.00002 2.61696 R30 2.62822 -0.00002 -0.00001 -0.00001 -0.00002 2.62820 R31 2.05014 -0.00000 0.00000 -0.00001 -0.00000 2.05013 R32 2.60144 0.00000 -0.00001 0.00001 0.00000 2.60144 R33 2.76668 -0.00001 0.00004 -0.00004 0.00000 2.76668 R34 2.62229 -0.00000 0.00004 -0.00003 0.00001 2.62231 R35 2.04612 0.00000 0.00001 -0.00000 0.00000 2.04613 R36 2.62065 0.00002 0.00001 0.00002 0.00002 2.62067 R37 2.04788 0.00000 0.00001 -0.00001 0.00001 2.04789 R38 2.04397 -0.00002 0.00001 -0.00004 -0.00003 2.04394 R39 2.04237 -0.00000 0.00001 -0.00002 -0.00001 2.04236 R40 2.65273 0.00002 -0.00001 0.00004 0.00003 2.65276 R41 2.65215 0.00001 0.00006 -0.00004 0.00003 2.65218 R42 2.04264 -0.00001 0.00000 -0.00002 -0.00001 2.04263 R43 2.61455 0.00001 -0.00004 0.00004 0.00000 2.61455 R44 2.05226 -0.00002 0.00002 -0.00005 -0.00003 2.05223 R45 2.61682 -0.00000 -0.00004 0.00003 -0.00001 2.61681 R46 2.04967 -0.00000 -0.00002 0.00000 -0.00001 2.04966 R47 2.65371 0.00000 0.00003 -0.00001 0.00002 2.65372 R48 2.05029 -0.00001 0.00002 -0.00003 -0.00001 2.05029 R49 2.65150 0.00001 -0.00000 0.00002 0.00002 2.65152 R50 2.05053 -0.00001 0.00003 -0.00004 -0.00001 2.05052 R51 2.69183 -0.00002 -0.00001 -0.00004 -0.00004 2.69179 A1 1.55603 -0.00000 0.00001 -0.00002 -0.00000 1.55602 A2 1.86575 0.00001 -0.00006 0.00007 0.00001 1.86577 A3 2.09019 -0.00001 -0.00005 0.00004 -0.00001 2.09018 A4 1.91106 -0.00001 0.00002 -0.00006 -0.00004 1.91102 A5 2.26918 0.00003 -0.00006 0.00006 0.00000 2.26918 A6 1.95310 -0.00002 0.00006 -0.00010 -0.00003 1.95307 A7 1.77885 0.00000 -0.00001 0.00002 0.00000 1.77885 A8 1.78423 -0.00002 0.00008 -0.00013 -0.00005 1.78418 A9 1.86426 -0.00001 0.00003 -0.00012 -0.00009 1.86417 A10 1.89847 0.00002 -0.00024 0.00027 0.00002 1.89850 A11 1.93409 0.00000 0.00002 0.00002 0.00004 1.93413 A12 1.92282 -0.00000 0.00004 -0.00004 0.00000 1.92282 A13 1.91283 0.00001 -0.00001 0.00002 0.00000 1.91283 A14 1.93028 -0.00001 0.00016 -0.00015 0.00002 1.93029 A15 1.93610 -0.00000 0.00007 -0.00007 0.00000 1.93610 A16 1.95643 -0.00000 -0.00001 -0.00000 -0.00001 1.95642 A17 1.84972 0.00000 -0.00009 0.00007 -0.00002 1.84970 A18 1.92837 0.00000 -0.00009 0.00005 -0.00004 1.92834 A19 1.91083 0.00000 0.00010 -0.00006 0.00004 1.91087 A20 1.87949 0.00000 0.00002 0.00001 0.00003 1.87952 A21 1.93379 0.00001 -0.00013 0.00014 0.00001 1.93380 A22 1.90145 -0.00001 -0.00003 0.00000 -0.00003 1.90142 A23 1.87632 0.00000 0.00011 -0.00010 0.00001 1.87633 A24 1.89410 0.00000 -0.00019 0.00013 -0.00006 1.89404 A25 1.95713 -0.00001 0.00023 -0.00016 0.00007 1.95720 A26 1.90020 0.00000 0.00000 -0.00001 -0.00001 1.90019 A27 2.14272 -0.00001 0.00003 -0.00008 -0.00006 2.14267 A28 2.11114 0.00001 -0.00002 0.00007 0.00005 2.11119 A29 2.02931 -0.00000 -0.00000 0.00001 0.00001 2.02932 A30 1.92184 0.00001 -0.00009 0.00014 0.00004 1.92189 A31 1.93283 -0.00000 0.00003 -0.00003 0.00000 1.93283 A32 1.92826 -0.00001 0.00001 -0.00004 -0.00004 1.92823 A33 1.89606 -0.00000 0.00005 -0.00004 0.00001 1.89607 A34 1.89255 -0.00000 -0.00001 -0.00001 -0.00002 1.89253 A35 1.89133 0.00000 0.00001 -0.00001 0.00000 1.89133 A36 1.98664 0.00000 -0.00004 0.00005 0.00001 1.98664 A37 2.11208 -0.00002 0.00015 -0.00013 0.00002 2.11210 A38 2.18444 0.00002 -0.00011 0.00008 -0.00003 2.18441 A39 2.07756 -0.00000 -0.00000 -0.00002 -0.00003 2.07753 A40 2.04478 -0.00000 0.00001 0.00001 0.00001 2.04479 A41 2.16079 0.00001 -0.00000 0.00002 0.00001 2.16080 A42 2.13340 -0.00000 -0.00000 -0.00001 -0.00002 2.13338 A43 2.05339 0.00001 -0.00009 0.00012 0.00003 2.05342 A44 2.09637 -0.00001 0.00010 -0.00011 -0.00001 2.09636 A45 2.00044 0.00000 -0.00002 0.00003 0.00001 2.00045 A46 2.07942 0.00001 0.00003 0.00001 0.00004 2.07947 A47 2.20332 -0.00001 -0.00002 -0.00003 -0.00005 2.20327 A48 2.04630 -0.00001 0.00002 -0.00004 -0.00002 2.04628 A49 2.11354 0.00000 0.00002 0.00000 0.00002 2.11356 A50 2.12335 0.00000 -0.00004 0.00004 -0.00000 2.12334 A51 2.06768 0.00000 0.00002 -0.00001 0.00000 2.06769 A52 2.12317 -0.00000 0.00002 -0.00003 -0.00001 2.12316 A53 2.09233 -0.00000 -0.00004 0.00004 0.00000 2.09233 A54 1.93284 0.00001 -0.00007 0.00011 0.00004 1.93288 A55 2.13562 -0.00000 -0.00001 -0.00001 -0.00003 2.13560 A56 2.21469 -0.00001 0.00008 -0.00010 -0.00002 2.21467 A57 1.92854 0.00001 -0.00002 0.00004 0.00002 1.92855 A58 2.10554 -0.00001 0.00003 -0.00008 -0.00005 2.10549 A59 2.24907 0.00000 -0.00001 0.00004 0.00004 2.24911 A60 2.06892 0.00000 0.00000 -0.00000 -0.00000 2.06891 A61 2.08538 -0.00001 0.00003 -0.00004 -0.00001 2.08537 A62 2.12889 0.00000 -0.00003 0.00004 0.00001 2.12890 A63 2.12338 -0.00000 -0.00004 0.00002 -0.00003 2.12335 A64 2.08965 0.00000 0.00003 -0.00000 0.00003 2.08968 A65 2.07016 0.00000 0.00002 -0.00002 0.00000 2.07016 A66 2.01752 0.00002 -0.00003 0.00007 0.00004 2.01756 A67 2.11492 -0.00001 0.00000 -0.00004 -0.00003 2.11488 A68 2.15071 -0.00001 0.00003 -0.00003 -0.00001 2.15070 A69 2.11163 -0.00000 -0.00001 0.00001 0.00000 2.11164 A70 2.09616 0.00001 0.00000 0.00003 0.00003 2.09619 A71 2.07539 -0.00000 0.00001 -0.00004 -0.00003 2.07535 A72 2.10971 0.00001 -0.00003 0.00005 0.00001 2.10973 A73 2.07059 0.00000 -0.00002 0.00004 0.00003 2.07062 A74 2.10288 -0.00001 0.00005 -0.00009 -0.00004 2.10283 A75 2.09360 -0.00001 0.00001 -0.00004 -0.00003 2.09357 A76 2.10197 0.00000 -0.00000 -0.00001 -0.00001 2.10195 A77 2.08762 0.00001 -0.00001 0.00006 0.00005 2.08766 A78 2.09513 -0.00001 0.00003 -0.00006 -0.00004 2.09510 A79 2.10119 0.00000 -0.00001 0.00000 -0.00000 2.10119 A80 2.08686 0.00001 -0.00002 0.00006 0.00004 2.08690 A81 2.08613 0.00002 -0.00001 0.00006 0.00005 2.08618 A82 2.09726 -0.00001 0.00000 -0.00004 -0.00003 2.09722 A83 2.09980 -0.00000 0.00001 -0.00003 -0.00001 2.09978 A84 3.14088 0.00002 -0.00004 0.00064 0.00060 3.14148 A85 3.14171 0.00001 0.00004 0.00028 0.00032 3.14203 D1 0.00741 0.00000 0.00011 -0.00004 0.00007 0.00748 D2 -3.12586 0.00000 -0.00003 0.00005 0.00002 -3.12584 D3 -0.00682 -0.00000 -0.00008 0.00005 -0.00003 -0.00686 D4 -3.14047 0.00000 0.00027 -0.00003 0.00023 -3.14023 D5 -2.86393 0.00001 -0.00040 0.00025 -0.00015 -2.86408 D6 -0.78887 0.00001 -0.00047 0.00028 -0.00018 -0.78905 D7 1.33668 0.00000 -0.00042 0.00029 -0.00012 1.33656 D8 3.00440 0.00001 -0.00035 0.00017 -0.00018 3.00422 D9 0.01708 0.00000 0.00019 -0.00010 0.00009 0.01717 D10 -1.03433 -0.00000 0.00016 -0.00024 -0.00008 -1.03441 D11 1.04818 0.00000 -0.00016 -0.00000 -0.00016 1.04802 D12 3.10473 0.00000 -0.00011 -0.00007 -0.00018 3.10455 D13 1.91698 -0.00000 -0.00049 0.00007 -0.00042 1.91656 D14 -2.28369 0.00000 -0.00082 0.00031 -0.00050 -2.28419 D15 -0.22714 0.00000 -0.00077 0.00025 -0.00052 -0.22767 D16 -0.02405 -0.00000 -0.00020 0.00010 -0.00009 -0.02414 D17 3.12513 0.00001 -0.00017 0.00043 0.00026 3.12539 D18 -2.99057 -0.00000 0.00041 -0.00019 0.00022 -2.99035 D19 0.15860 0.00001 0.00044 0.00013 0.00057 0.15918 D20 -0.00572 -0.00000 -0.00011 0.00002 -0.00008 -0.00581 D21 3.12714 -0.00000 0.00005 -0.00008 -0.00003 3.12711 D22 0.00028 0.00000 0.00004 0.00001 0.00006 0.00034 D23 3.14103 0.00000 -0.00007 0.00007 0.00000 3.14103 D24 -0.00535 -0.00000 -0.00012 0.00006 -0.00006 -0.00541 D25 3.12714 0.00000 -0.00011 0.00010 -0.00002 3.12712 D26 0.01910 0.00000 0.00011 -0.00006 0.00005 0.01915 D27 -3.13050 -0.00001 0.00008 -0.00041 -0.00032 -3.13082 D28 -0.00836 0.00000 0.00001 0.00000 0.00001 -0.00835 D29 -3.14064 -0.00000 0.00000 -0.00004 -0.00004 -3.14068 D30 -0.92953 0.00000 0.00009 0.00010 0.00019 -0.92934 D31 1.23530 0.00000 0.00003 0.00011 0.00014 1.23543 D32 -3.00208 0.00000 -0.00001 0.00017 0.00015 -3.00193 D33 -2.98870 -0.00001 0.00034 -0.00013 0.00021 -2.98849 D34 -0.82387 -0.00001 0.00028 -0.00012 0.00016 -0.82371 D35 1.22193 -0.00001 0.00024 -0.00006 0.00017 1.22211 D36 1.16676 0.00001 0.00012 0.00006 0.00019 1.16694 D37 -2.95160 0.00001 0.00006 0.00007 0.00013 -2.95147 D38 -0.90580 0.00001 0.00002 0.00013 0.00015 -0.90565 D39 1.28615 0.00000 -0.00019 0.00014 -0.00004 1.28610 D40 -0.80079 0.00000 0.00004 -0.00003 0.00002 -0.80077 D41 -2.90049 0.00000 0.00002 0.00001 0.00003 -2.90046 D42 -2.95908 -0.00001 -0.00026 0.00013 -0.00013 -2.95922 D43 1.23717 -0.00001 -0.00003 -0.00004 -0.00007 1.23710 D44 -0.86253 -0.00000 -0.00006 -0.00001 -0.00006 -0.86260 D45 -0.84172 -0.00000 -0.00015 0.00003 -0.00012 -0.84184 D46 -2.92865 -0.00000 0.00008 -0.00014 -0.00006 -2.92871 D47 1.25483 0.00000 0.00006 -0.00011 -0.00005 1.25478 D48 -3.04601 -0.00001 -0.00035 0.00004 -0.00031 -3.04632 D49 0.08887 -0.00001 -0.00011 -0.00022 -0.00033 0.08855 D50 1.18405 0.00000 -0.00039 0.00017 -0.00023 1.18383 D51 -1.96425 -0.00000 -0.00015 -0.00009 -0.00024 -1.96449 D52 -0.93921 0.00001 -0.00054 0.00030 -0.00024 -0.93945 D53 2.19567 0.00000 -0.00030 0.00004 -0.00026 2.19541 D54 1.11919 -0.00000 -0.00018 -0.00003 -0.00022 1.11897 D55 -0.97821 -0.00000 -0.00020 -0.00005 -0.00025 -0.97847 D56 -3.07389 -0.00000 -0.00024 0.00001 -0.00023 -3.07412 D57 -1.06155 0.00000 -0.00016 -0.00002 -0.00018 -1.06173 D58 3.12423 -0.00000 -0.00018 -0.00003 -0.00022 3.12401 D59 1.02855 0.00000 -0.00023 0.00003 -0.00020 1.02836 D60 -3.12870 -0.00000 -0.00019 -0.00003 -0.00022 -3.12891 D61 1.05709 -0.00000 -0.00021 -0.00004 -0.00026 1.05683 D62 -1.03859 0.00000 -0.00025 0.00002 -0.00023 -1.03882 D63 1.78565 0.00000 -0.00069 0.00021 -0.00048 1.78517 D64 -1.34662 0.00000 -0.00086 0.00032 -0.00053 -1.34716 D65 -2.32840 0.00000 -0.00067 0.00016 -0.00051 -2.32891 D66 0.82251 -0.00000 -0.00083 0.00027 -0.00056 0.82194 D67 -0.24224 0.00000 -0.00058 0.00012 -0.00046 -0.24271 D68 2.90867 0.00000 -0.00075 0.00023 -0.00052 2.90815 D69 0.00211 -0.00000 0.00018 -0.00017 0.00002 0.00212 D70 3.13095 0.00000 0.00016 -0.00012 0.00004 3.13099 D71 -3.13307 0.00000 -0.00006 0.00009 0.00003 -3.13304 D72 -0.00422 0.00000 -0.00007 0.00013 0.00005 -0.00417 D73 -3.13412 0.00000 -0.00024 0.00027 0.00002 -3.13409 D74 0.01444 0.00000 -0.00025 0.00024 -0.00001 0.01443 D75 0.00118 0.00000 -0.00001 0.00002 0.00001 0.00119 D76 -3.13345 0.00000 -0.00002 -0.00000 -0.00002 -3.13347 D77 3.13335 -0.00000 0.00008 -0.00012 -0.00004 3.13331 D78 -0.00581 -0.00000 0.00005 -0.00006 -0.00001 -0.00582 D79 0.00429 -0.00000 0.00010 -0.00016 -0.00006 0.00422 D80 -3.13487 -0.00000 0.00007 -0.00011 -0.00003 -3.13491 D81 0.00154 -0.00000 0.00006 -0.00012 -0.00006 0.00148 D82 -3.14075 0.00000 0.00002 -0.00001 0.00001 -3.14073 D83 3.13601 -0.00000 0.00007 -0.00010 -0.00003 3.13598 D84 -0.00629 0.00000 0.00003 0.00001 0.00004 -0.00624 D85 0.00531 0.00000 0.00004 -0.00005 -0.00000 0.00531 D86 3.13812 -0.00000 -0.00034 0.00004 -0.00030 3.13782 D87 -3.13537 0.00000 0.00016 -0.00011 0.00006 -3.13531 D88 -0.00256 -0.00000 -0.00022 -0.00002 -0.00024 -0.00280 D89 -3.09900 -0.00001 -0.00181 -0.00033 -0.00214 -3.10114 D90 0.04259 -0.00001 -0.00181 -0.00035 -0.00215 0.04044 D91 0.04164 -0.00001 -0.00194 -0.00027 -0.00221 0.03944 D92 -3.09995 -0.00001 -0.00193 -0.00029 -0.00222 -3.10217 D93 3.14078 -0.00000 0.00000 -0.00003 -0.00003 3.14075 D94 -0.00126 0.00000 -0.00004 0.00004 0.00000 -0.00126 D95 -0.00326 -0.00000 0.00003 -0.00008 -0.00006 -0.00332 D96 3.13788 -0.00000 -0.00001 -0.00001 -0.00002 3.13786 D97 3.13962 0.00000 -0.00008 0.00017 0.00009 3.13971 D98 -0.00152 0.00000 -0.00004 0.00009 0.00005 -0.00146 D99 -0.00128 0.00000 -0.00004 0.00005 0.00002 -0.00127 D100 3.14077 -0.00000 0.00000 -0.00002 -0.00002 3.14075 D101 -3.14097 -0.00000 -0.00012 -0.00000 -0.00012 -3.14109 D102 0.00448 -0.00000 -0.00029 -0.00005 -0.00034 0.00414 D103 0.00062 -0.00000 -0.00012 0.00001 -0.00011 0.00051 D104 -3.13712 -0.00000 -0.00029 -0.00004 -0.00033 -3.13744 D105 3.14146 0.00000 0.00011 0.00000 0.00011 3.14157 D106 0.00144 0.00000 0.00012 -0.00002 0.00010 0.00154 D107 -0.00013 0.00000 0.00011 -0.00001 0.00010 -0.00003 D108 -3.14015 0.00000 0.00012 -0.00003 0.00009 -3.14006 D109 -0.00075 0.00000 0.00005 0.00000 0.00005 -0.00070 D110 -3.14048 -0.00000 -0.00002 -0.00002 -0.00005 -3.14052 D111 3.13703 0.00000 0.00021 0.00005 0.00026 3.13729 D112 -0.00270 0.00000 0.00014 0.00002 0.00017 -0.00253 D113 -0.00022 -0.00000 -0.00002 0.00000 -0.00002 -0.00025 D114 -3.14140 0.00000 -0.00005 0.00001 -0.00003 -3.14144 D115 3.13977 0.00000 -0.00003 0.00002 -0.00001 3.13976 D116 -0.00141 0.00000 -0.00006 0.00003 -0.00002 -0.00143 D117 0.00038 -0.00000 0.00004 -0.00001 0.00003 0.00041 D118 -3.14050 -0.00000 -0.00000 -0.00002 -0.00003 -3.14052 D119 3.14013 0.00000 0.00011 0.00001 0.00012 3.14025 D120 -0.00075 0.00000 0.00007 0.00000 0.00007 -0.00068 D121 0.00010 0.00000 -0.00005 0.00001 -0.00004 0.00006 D122 3.14098 0.00000 -0.00001 0.00002 0.00001 3.14099 D123 3.14128 -0.00000 -0.00003 -0.00000 -0.00003 3.14125 D124 -0.00102 0.00000 0.00001 0.00001 0.00002 -0.00100 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.009868 0.000006 NO RMS Displacement 0.001487 0.000004 NO Predicted change in Energy=-8.977315D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746797 -1.474098 2.593775 2 9 0 -3.556850 -1.002766 1.737565 3 9 0 -6.955890 -0.994671 -1.490292 4 8 0 -0.810075 0.372404 -1.217290 5 7 0 -2.231167 1.999355 0.844799 6 7 0 1.594393 -1.032065 0.203937 7 7 0 -2.015604 2.780585 -0.248103 8 7 0 -3.906003 3.421888 0.833698 9 7 0 8.772996 0.631785 -1.725148 10 6 0 -1.520124 -0.154921 -0.119216 11 6 0 -0.845918 -1.512675 0.243508 12 6 0 -1.406162 0.830399 1.066581 13 6 0 -2.986796 -0.391496 -0.483225 14 6 0 -0.755555 -2.419693 -0.978841 15 6 0 0.510035 -1.323196 0.858367 16 6 0 -3.938857 -0.803239 0.448931 17 6 0 -3.444197 -0.193678 -1.787768 18 6 0 2.680467 -0.903249 1.040716 19 6 0 -5.273887 -1.012052 0.145850 20 6 0 -4.773293 -0.392348 -2.145975 21 6 0 -3.365796 2.387720 1.458229 22 6 0 2.404152 -1.105126 2.374127 23 6 0 -5.667973 -0.799012 -1.167516 24 6 0 3.987447 -0.576602 0.467487 25 6 0 -3.048708 3.613995 -0.197703 26 6 0 5.138506 -0.479972 1.265185 27 6 0 4.105593 -0.352225 -0.912886 28 6 0 6.366737 -0.169812 0.708866 29 6 0 5.330055 -0.041736 -1.480190 30 6 0 6.474228 0.052650 -0.673519 31 6 0 7.736768 0.370966 -1.251164 32 1 0 -1.491568 -1.978383 0.997597 33 1 0 -0.362238 1.144645 1.158193 34 1 0 -1.722779 0.379085 2.008071 35 1 0 -0.104813 -1.971849 -1.731007 36 1 0 -1.743705 -2.574953 -1.419621 37 1 0 -0.345078 -3.393453 -0.702631 38 1 0 -1.051081 1.313677 -1.284679 39 1 0 -2.720593 0.119389 -2.532993 40 1 0 -5.977531 -1.326277 0.906459 41 1 0 -5.117844 -0.236745 -3.161588 42 1 0 -3.742325 1.895492 2.344686 43 1 0 3.076094 -1.064536 3.219652 44 1 0 -3.175120 4.393695 -0.935576 45 1 0 5.075522 -0.652646 2.335510 46 1 0 3.216238 -0.425360 -1.529427 47 1 0 7.250810 -0.098417 1.333738 48 1 0 5.412290 0.130342 -2.548387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.413233 0.000000 3 F 8.731601 4.687494 0.000000 4 O 4.511944 4.262280 6.301942 0.000000 5 N 4.898169 3.401058 6.061341 2.986417 0.000000 6 N 2.573935 5.374772 8.716602 3.126321 4.922918 7 N 5.814590 4.542253 6.340507 2.862160 1.360597 8 N 6.979764 4.529509 5.848824 4.805276 2.197453 9 N 9.354556 12.910741 15.814499 9.600023 11.382728 10 C 3.773523 2.883527 5.668562 1.409967 2.464916 11 C 2.839364 3.137095 6.372296 2.385108 3.822934 12 C 3.504035 2.904509 6.377144 2.404402 1.447853 13 C 4.957790 2.372872 4.139047 2.420849 2.837392 14 C 3.989336 4.151361 6.382510 2.802791 5.003107 15 C 1.757973 4.173154 7.833528 2.987658 4.307402 16 C 5.196707 1.358793 3.591618 3.734663 3.305669 17 C 6.196921 3.618741 3.614149 2.753996 3.634728 18 C 2.544984 6.276912 9.963621 4.348535 5.708559 19 C 6.515709 2.341337 2.346571 4.868315 4.337654 20 C 7.355733 4.115122 2.357212 4.141787 4.596453 21 C 5.754696 3.407335 5.746575 4.213266 1.347036 22 C 1.712078 5.995768 10.127010 5.041093 5.784706 23 C 7.466748 3.596922 1.342087 4.997386 4.867433 24 C 3.978494 7.662319 11.124941 5.172552 6.741593 25 C 6.934472 5.031695 6.178727 4.069269 2.088599 26 C 4.694736 8.723857 12.414991 6.501910 7.786904 27 C 4.983652 8.133949 11.095159 4.978106 6.983833 28 C 6.069412 10.011473 13.528085 7.450550 8.868354 29 C 6.297230 9.500242 12.322850 6.159693 8.169682 30 C 6.768281 10.370620 13.495632 7.311566 9.048694 31 C 8.188254 11.762884 14.757925 8.546910 10.315253 32 H 2.795061 2.400994 6.084086 3.300963 4.048796 33 H 3.185698 3.892633 7.420741 2.537682 2.078856 34 H 3.142633 2.312250 6.442919 3.352018 2.058382 35 H 4.435847 4.988654 6.924600 2.501364 5.189086 36 H 4.849932 3.965740 5.446940 3.098309 5.127330 37 H 3.967671 4.688861 7.076539 3.829201 5.918974 38 H 5.103574 4.558371 6.343305 0.973971 2.529315 39 H 6.391067 4.494020 4.501789 2.333489 3.896574 40 H 6.934369 2.579747 2.609897 5.839386 5.009877 41 H 8.309589 5.198576 2.597325 4.765316 5.420718 42 H 5.618576 2.966967 5.778157 4.858555 2.131676 43 H 2.446444 6.796789 11.082832 6.070713 6.572243 44 H 7.891055 6.034334 6.605787 4.673712 3.129480 45 H 4.413541 8.660137 12.629673 6.950781 7.914735 46 H 4.919226 7.541973 10.188122 4.116436 6.417976 47 H 6.766268 10.852946 14.512366 8.468015 9.723559 48 H 7.126211 10.004938 12.464233 6.367749 8.569093 6 7 8 9 10 6 N 0.000000 7 N 5.269983 0.000000 8 N 7.105536 2.270500 0.000000 9 N 7.617224 11.099230 13.232134 0.000000 10 C 3.251772 2.979817 4.403865 10.447308 0.000000 11 C 2.487503 4.476822 5.836297 10.049768 1.558723 12 C 3.635417 2.429617 3.608220 10.556916 1.545949 13 C 4.676517 3.325747 4.137768 11.869380 1.529575 14 C 2.974346 5.400426 6.880022 10.033034 2.540219 15 C 1.299565 4.944102 6.482116 8.875417 2.538125 16 C 5.543396 4.126566 4.242738 12.976021 2.567757 17 C 5.482442 3.641111 4.489730 12.245208 2.547082 18 C 1.377080 6.106126 7.882338 6.864783 4.421583 19 C 6.868555 5.015546 4.690850 14.265965 3.859491 20 C 6.817532 4.612404 4.917219 13.591464 3.840213 21 C 6.153995 2.211092 1.323391 12.671523 3.515660 22 C 2.317492 6.442754 7.917375 7.770656 4.745481 23 C 7.394400 5.196021 4.992534 14.522387 4.326481 24 C 2.450227 6.915157 8.855991 5.400864 5.554761 25 C 6.580697 1.328313 1.354861 12.287365 4.067857 26 C 3.740560 8.006408 9.859708 4.836074 6.808787 27 C 2.831184 6.908364 9.026636 4.838667 5.684851 28 C 4.875828 8.937800 10.883247 3.515262 7.930227 29 C 4.215709 7.965064 10.131907 3.516743 6.984985 30 C 5.075364 8.927478 11.016926 2.593387 8.016233 31 C 6.466419 10.095601 12.215109 1.168956 9.340659 32 H 3.323939 4.947137 5.917710 10.935611 2.138481 33 H 3.078486 2.718012 4.224855 9.593184 2.159015 34 H 4.031113 3.308061 3.924828 11.142804 2.202630 35 H 2.741259 5.332519 7.079488 9.251726 2.811085 36 H 4.019869 5.488914 6.761293 10.998978 2.756374 37 H 3.187408 6.412176 7.841516 10.019350 3.494166 38 H 3.836276 2.038778 4.133117 9.857560 1.932637 39 H 5.237913 3.577666 4.862746 11.533332 2.709740 40 H 7.610133 5.822044 5.180888 15.110837 4.721500 41 H 7.550723 5.216950 5.551258 13.991896 4.712358 42 H 6.452437 3.238442 2.154011 13.220959 3.900408 43 H 3.360213 7.261933 8.635419 7.731963 5.753317 44 H 7.313385 2.102194 2.146841 12.551210 4.908703 45 H 4.099490 8.291333 9.976225 5.640037 7.055207 46 H 2.450107 6.268337 8.432793 5.659808 4.949238 47 H 5.843218 9.831445 11.709699 3.493856 8.890644 48 H 4.847970 8.215151 10.445255 3.496215 7.351231 11 12 13 14 15 11 C 0.000000 12 C 2.545844 0.000000 13 C 2.523597 2.528504 0.000000 14 C 1.524790 3.894887 3.055758 0.000000 15 C 1.500854 2.890179 3.859503 2.485831 0.000000 16 C 3.179901 3.076492 1.394584 3.845110 4.497847 17 C 3.552026 3.653714 1.396488 3.583057 4.890172 18 C 3.666379 4.439228 5.890854 4.264324 2.218194 19 C 4.457249 4.381971 2.451858 4.864330 5.835944 20 C 4.731705 4.811777 2.440555 4.649145 6.148666 21 C 4.799835 2.533536 3.411294 5.988647 5.399333 22 C 3.907504 4.469276 6.142967 4.791057 2.435726 23 C 5.074694 5.080275 2.796968 5.176298 6.522787 24 C 4.928267 5.606209 7.041177 5.290077 3.578070 25 C 5.597294 3.470558 4.016132 6.501855 6.177037 26 C 6.158217 6.677515 8.311757 6.598343 4.722211 27 C 5.215492 5.974642 7.105501 5.282948 4.124096 28 C 7.351342 7.845148 9.431797 7.657503 5.971064 29 C 6.578559 7.254191 8.383692 6.552914 5.508501 30 C 7.541599 8.107613 9.473355 7.646925 6.309614 31 C 8.913172 9.443315 10.778029 8.943237 7.716604 32 H 1.096539 2.810927 2.635669 2.154711 2.110703 33 H 2.851657 1.094039 3.455762 4.174461 2.634577 34 H 2.731542 1.091024 2.897946 4.205987 3.033980 35 H 2.158422 4.168045 3.515722 1.090772 2.739278 36 H 2.168053 4.229842 2.681343 1.093085 3.440272 37 H 2.164104 4.700738 4.004817 1.092242 2.730183 38 H 3.219583 2.426534 2.701284 3.757516 3.739362 39 H 3.726526 3.897460 2.129182 3.567029 4.900951 40 H 5.177615 5.057104 3.427759 5.658529 6.487745 41 H 5.609994 5.726499 3.426214 5.344082 7.000959 42 H 4.941631 2.868035 3.714595 6.211879 5.536394 43 H 4.943728 5.321383 7.136030 5.843401 3.496746 44 H 6.457602 4.453641 4.810212 7.230382 7.034304 45 H 6.338736 6.769183 8.544849 6.936054 4.845128 46 H 4.563624 5.448190 6.290733 4.478353 3.719033 47 H 8.291305 8.710755 10.401723 8.650909 6.867613 48 H 7.046939 7.749152 8.664978 6.856271 6.144172 16 17 18 19 20 16 C 0.000000 17 C 2.370458 0.000000 18 C 6.646477 6.783459 0.000000 19 C 1.384835 2.785027 8.005271 0.000000 20 C 2.756565 1.390783 8.122472 2.426332 0.000000 21 C 3.395482 4.148043 6.896528 4.113587 4.764463 22 C 6.635607 7.235695 1.376622 7.995384 8.512055 23 C 2.367015 2.386697 8.636180 1.387666 1.386799 24 C 7.929565 7.775740 1.464065 9.277142 9.144107 25 C 4.552192 4.145250 7.400177 5.144877 4.777106 26 C 9.119720 9.114015 2.504298 10.485893 10.482721 27 C 8.171361 7.601966 2.480156 9.462079 8.964192 28 C 10.328313 10.123644 3.773147 11.684625 11.502169 29 C 9.498111 8.780956 3.757325 10.771681 10.131329 30 C 10.508319 9.983856 4.271413 11.824684 11.352219 31 C 11.857035 11.208066 5.695833 13.158325 12.565228 32 H 2.769697 3.841379 4.308555 3.995649 4.813239 33 H 4.133946 4.468587 3.669568 5.458981 5.721650 34 H 2.956317 4.207105 4.687081 4.244231 5.211222 35 H 4.562638 3.783728 4.072117 5.582394 4.945880 36 H 3.383659 2.949182 5.331149 4.165998 3.803913 37 H 4.577177 4.584825 4.288857 5.539327 5.540664 38 H 3.978188 2.872668 4.924091 5.028669 4.184162 39 H 3.350713 1.084884 6.556571 3.869840 2.150636 40 H 2.153855 3.867741 8.669366 1.082764 3.411710 41 H 3.840152 2.165717 8.883538 3.400675 1.083696 42 H 3.303885 4.640117 7.126398 3.954032 5.144234 43 H 7.546835 8.267215 2.220428 8.897933 9.531772 44 H 5.432152 4.673609 8.139487 5.898847 5.188972 45 H 9.210911 9.476164 2.734151 10.584614 10.823614 46 H 7.433174 6.669468 2.668532 8.673695 8.013352 47 H 11.246702 11.141636 4.649909 12.614034 12.520936 48 H 9.864047 8.894992 4.627399 11.079636 10.206920 21 22 23 24 25 21 C 0.000000 22 C 6.806699 0.000000 23 C 4.727559 8.820212 0.000000 24 C 7.989929 2.534055 9.795398 0.000000 25 C 2.084803 7.656245 5.222616 8.216511 0.000000 26 C 8.976864 3.016167 11.081508 1.403780 9.269902 27 C 8.303683 3.777064 9.787086 1.403472 8.211359 28 C 10.090823 4.398861 12.196349 2.425853 10.187721 29 C 9.494967 4.954540 11.028502 2.425309 9.231078 30 C 10.335520 5.214797 12.182053 2.807478 10.178206 31 C 11.604958 6.615011 13.455962 4.231909 11.311653 32 H 4.773654 4.223037 4.849844 5.680282 5.926898 33 H 3.264448 3.767344 6.110446 4.728586 3.892719 34 H 2.652631 4.400959 5.199694 5.991111 4.133784 35 H 6.309602 4.888582 5.713302 4.850431 6.497629 36 H 5.961655 5.810132 4.314789 6.356154 6.441987 37 H 6.871392 4.718172 5.939735 5.298547 7.527875 38 H 3.746334 5.583557 5.078668 5.659506 3.234732 39 H 4.635888 7.200157 3.375654 7.381400 4.215864 40 H 4.573771 8.512083 2.162222 10.002774 5.848373 41 H 5.594658 9.379693 2.143621 9.807752 5.281490 42 H 1.081605 6.839865 4.827425 8.329735 3.146124 43 H 7.517888 1.080772 9.786545 2.939908 8.430906 44 H 3.128992 8.504084 5.764747 8.830334 1.080911 45 H 9.014949 2.709695 11.301119 2.163146 9.519690 46 H 7.756461 4.044663 8.899427 2.145997 7.572280 47 H 10.904527 5.058258 13.177331 3.410072 11.054745 48 H 9.909769 5.899696 11.204585 3.409610 9.447224 26 27 28 29 30 26 C 0.000000 27 C 2.413964 0.000000 28 C 1.383560 2.788570 0.000000 29 C 2.786723 1.384754 2.425506 0.000000 30 C 2.413796 2.414881 1.404291 1.403125 0.000000 31 C 3.715787 3.717911 2.451764 2.452558 1.424432 32 H 6.802553 6.133722 8.068906 7.511629 8.388780 33 H 5.736638 5.146990 6.870865 6.385199 7.161347 34 H 6.954645 6.560238 8.211545 7.879563 8.630666 35 H 6.220551 4.584760 7.147116 5.772870 6.964241 36 H 7.678670 6.277866 8.723212 7.513917 8.659988 37 H 6.513860 5.394604 7.578433 6.636697 7.640642 38 H 6.930366 5.431828 7.822978 6.526428 7.654671 39 H 8.749333 7.031642 9.652608 8.120793 9.381195 40 H 11.153977 10.292142 12.399895 11.627882 12.627116 41 H 11.173549 9.494303 12.119426 10.584126 11.859611 42 H 9.256204 8.789415 10.446746 10.034470 10.811271 43 H 2.900896 4.318000 4.234726 5.311777 5.286984 44 H 9.884956 8.690975 10.704056 9.607687 10.584104 45 H 1.085992 3.403394 2.132213 3.872669 3.392355 46 H 3.392338 1.084631 3.873100 2.148910 3.402289 47 H 2.147583 3.873516 1.084964 3.407448 2.157540 48 H 3.871792 2.148299 3.407457 1.085089 2.156126 31 32 33 34 35 31 C 0.000000 32 H 9.784607 0.000000 33 H 8.485132 3.324828 0.000000 34 H 10.005283 2.575300 1.777483 0.000000 35 H 8.198135 3.060786 4.257497 4.703765 0.000000 36 H 9.929058 2.502482 4.731701 4.525025 1.773884 37 H 8.932411 2.491513 4.904824 4.845411 1.770944 38 H 8.838332 4.029947 2.543757 3.488100 3.448088 39 H 10.538632 4.286749 4.498648 4.656644 3.443655 40 H 13.986349 4.534028 6.140060 4.714310 6.470070 41 H 13.009999 5.786364 6.571494 6.215391 5.494327 42 H 12.125340 4.678404 3.660126 2.547816 6.693212 43 H 6.615946 5.161025 4.577360 5.155691 5.954025 44 H 11.634055 6.868397 4.780429 5.185696 7.111936 45 H 4.581947 6.831856 5.846842 6.883936 6.716601 46 H 4.598560 5.564276 4.742753 6.128206 3.669011 47 H 2.671739 8.948544 7.715862 9.011550 8.185817 48 H 2.672805 8.042634 6.936333 8.469497 5.960347 36 37 38 39 40 36 H 0.000000 37 H 1.772054 0.000000 38 H 3.952136 4.795237 0.000000 39 H 3.074636 4.618804 2.402473 0.000000 40 H 4.989501 6.211836 6.003361 4.952517 0.000000 41 H 4.459426 6.228208 4.739742 2.503753 4.298272 42 H 6.176517 6.985726 4.555611 5.290579 4.176654 43 H 6.858184 5.701981 6.555797 8.252041 9.348128 44 H 7.130589 8.288732 3.757649 4.585632 6.630586 45 H 8.018612 6.791556 7.382917 9.223761 11.165391 46 H 5.406833 4.709155 4.614560 6.045647 9.553563 47 H 9.727051 8.526522 8.818816 10.697099 13.292073 48 H 7.733110 6.997945 6.691218 8.132904 11.991068 41 42 43 44 45 41 H 0.000000 42 H 6.062799 0.000000 43 H 10.418546 7.484529 0.000000 44 H 5.492748 4.162074 9.280942 0.000000 45 H 11.588605 9.178644 2.224651 10.209733 0.000000 46 H 8.494495 8.295583 4.793948 8.026544 4.294920 47 H 13.160953 11.218142 4.681700 11.577084 2.458169 48 H 10.554359 10.529239 6.336862 9.722188 4.957714 46 47 48 46 H 0.000000 47 H 4.958062 0.000000 48 H 2.483894 4.301556 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932220 0.0608494 0.0595593 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6292836469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= -0.000007 -0.000119 0.000038 Rot= 1.000000 -0.000021 -0.000005 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1353 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2909 1152. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990364 A.U. after 7 cycles NFock= 7 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 0.000015199 -0.000009762 0.000027100 2 9 -0.000004742 -0.000001000 -0.000000983 3 9 -0.000005506 0.000001440 -0.000009423 4 8 -0.000035370 -0.000012396 0.000007452 5 7 -0.000007547 -0.000006922 0.000008418 6 7 -0.000003138 0.000005969 -0.000006671 7 7 -0.000012664 0.000006893 0.000000889 8 7 -0.000013954 0.000002627 0.000016560 9 7 0.000020716 0.000010942 0.000013097 10 6 0.000010587 0.000013737 -0.000022556 11 6 0.000006147 -0.000015537 0.000036894 12 6 0.000002180 -0.000004256 -0.000013385 13 6 0.000013953 -0.000003733 0.000012461 14 6 0.000000334 0.000013334 0.000001179 15 6 -0.000008210 0.000000905 -0.000046300 16 6 0.000009901 0.000007810 -0.000007749 17 6 -0.000005841 0.000010097 -0.000005031 18 6 0.000019904 0.000002362 0.000004869 19 6 -0.000011266 -0.000003751 -0.000007843 20 6 0.000014029 0.000010427 -0.000007264 21 6 -0.000006337 -0.000014624 -0.000005775 22 6 -0.000019081 -0.000008061 -0.000006290 23 6 0.000003574 -0.000000386 0.000015104 24 6 -0.000013363 -0.000002656 -0.000001693 25 6 0.000024694 -0.000002718 -0.000001794 26 6 -0.000010888 -0.000003561 0.000013449 27 6 0.000002762 -0.000006720 0.000021739 28 6 0.000019034 0.000003025 -0.000003594 29 6 0.000003939 0.000007868 -0.000023392 30 6 0.000007339 0.000002952 0.000031143 31 6 -0.000030281 -0.000010010 -0.000020354 32 1 0.000013960 0.000001090 -0.000016635 33 1 -0.000002019 0.000004544 0.000007100 34 1 -0.000005692 -0.000014271 -0.000005011 35 1 -0.000001035 -0.000000821 -0.000006287 36 1 -0.000002230 0.000002987 -0.000007419 37 1 -0.000000005 -0.000000741 -0.000004683 38 1 0.000019585 0.000008724 0.000009684 39 1 -0.000004194 0.000000343 -0.000004740 40 1 0.000000785 -0.000002193 -0.000005091 41 1 0.000000237 0.000005748 -0.000001523 42 1 0.000002369 0.000005815 0.000005267 43 1 -0.000005071 -0.000009921 -0.000000488 44 1 0.000000976 -0.000000546 0.000007040 45 1 0.000000661 0.000000483 -0.000005182 46 1 0.000000377 0.000003127 -0.000002478 47 1 -0.000006018 -0.000002805 0.000001004 48 1 0.000001210 0.000004140 0.000009189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046300 RMS 0.000011566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034438 RMS 0.000006630 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= -8.93D-08 DEPred=-8.98D-08 R= 9.94D-01 Trust test= 9.94D-01 RLast= 4.94D-03 DXMaxT set to 2.47D-01 ITU= 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00101 0.00387 0.00469 0.00724 0.00834 Eigenvalues --- 0.00994 0.01105 0.01284 0.01503 0.01657 Eigenvalues --- 0.01714 0.01742 0.01801 0.01846 0.02001 Eigenvalues --- 0.02036 0.02044 0.02117 0.02125 0.02141 Eigenvalues --- 0.02165 0.02172 0.02172 0.02188 0.02207 Eigenvalues --- 0.02213 0.02233 0.02236 0.02257 0.02263 Eigenvalues --- 0.02273 0.02346 0.02452 0.02495 0.02511 Eigenvalues --- 0.02700 0.02861 0.03930 0.04594 0.04905 Eigenvalues --- 0.05282 0.05443 0.05640 0.05708 0.05870 Eigenvalues --- 0.06411 0.07072 0.07982 0.09335 0.12865 Eigenvalues --- 0.14614 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16012 0.16031 0.16114 0.16297 0.16926 Eigenvalues --- 0.17647 0.18971 0.20812 0.21880 0.22242 Eigenvalues --- 0.22555 0.23093 0.23371 0.23668 0.24054 Eigenvalues --- 0.24187 0.24654 0.24893 0.24946 0.24996 Eigenvalues --- 0.25007 0.25124 0.25345 0.26235 0.27156 Eigenvalues --- 0.27582 0.28526 0.29070 0.29663 0.30451 Eigenvalues --- 0.31991 0.32687 0.33408 0.33643 0.34315 Eigenvalues --- 0.34365 0.34532 0.34579 0.34848 0.35266 Eigenvalues --- 0.35339 0.35376 0.35394 0.35501 0.35563 Eigenvalues --- 0.35669 0.35752 0.35871 0.35921 0.36514 Eigenvalues --- 0.36665 0.40215 0.41430 0.41926 0.42204 Eigenvalues --- 0.42926 0.43033 0.44824 0.45245 0.45996 Eigenvalues --- 0.46683 0.46902 0.47053 0.47101 0.47499 Eigenvalues --- 0.47780 0.48106 0.48698 0.50369 0.51258 Eigenvalues --- 0.52441 0.53000 0.54457 0.55504 0.59344 Eigenvalues --- 0.61396 0.64386 1.22266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.19297875D-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: 1.64113 -0.13034 -0.48260 -0.06388 0.02660 RFO-DIIS coefs: 0.00910 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00192095 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32209 0.00003 -0.00002 0.00008 0.00006 3.32215 R2 3.23536 -0.00002 -0.00002 -0.00003 -0.00005 3.23531 R3 2.56775 0.00000 -0.00000 0.00001 0.00001 2.56775 R4 2.53618 0.00001 -0.00001 -0.00001 -0.00002 2.53616 R5 2.66445 -0.00002 0.00003 -0.00004 -0.00002 2.66444 R6 1.84054 0.00000 0.00000 0.00000 0.00000 1.84054 R7 2.57115 0.00000 -0.00002 0.00002 -0.00000 2.57115 R8 2.73605 0.00000 0.00001 -0.00001 0.00001 2.73605 R9 2.54553 0.00000 0.00006 0.00000 0.00006 2.54559 R10 2.45582 0.00001 0.00003 -0.00001 0.00002 2.45584 R11 2.60230 0.00001 0.00001 0.00002 0.00003 2.60233 R12 2.51015 -0.00002 0.00001 -0.00002 -0.00001 2.51014 R13 2.50085 0.00000 -0.00001 0.00000 -0.00001 2.50084 R14 2.56032 0.00001 -0.00000 0.00002 0.00002 2.56033 R15 2.20901 0.00002 0.00001 0.00001 0.00002 2.20902 R16 2.94556 0.00001 -0.00001 0.00007 0.00005 2.94561 R17 2.92142 -0.00002 0.00008 -0.00006 0.00001 2.92143 R18 2.89048 -0.00001 -0.00002 -0.00003 -0.00005 2.89042 R19 2.88144 -0.00001 -0.00001 -0.00001 -0.00002 2.88141 R20 2.83620 -0.00001 0.00002 -0.00002 0.00000 2.83620 R21 2.07216 -0.00002 -0.00002 -0.00002 -0.00005 2.07211 R22 2.06743 0.00000 -0.00001 0.00001 -0.00000 2.06743 R23 2.06174 0.00000 -0.00001 0.00001 -0.00001 2.06173 R24 2.63538 -0.00000 0.00001 -0.00001 -0.00001 2.63538 R25 2.63898 0.00001 0.00003 0.00001 0.00004 2.63902 R26 2.06126 -0.00000 0.00002 -0.00001 0.00001 2.06127 R27 2.06563 0.00000 -0.00002 0.00001 -0.00001 2.06562 R28 2.06404 0.00000 -0.00001 0.00001 -0.00001 2.06403 R29 2.61696 0.00001 -0.00002 0.00001 -0.00001 2.61695 R30 2.62820 -0.00001 -0.00001 -0.00001 -0.00002 2.62817 R31 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R32 2.60144 0.00000 0.00000 -0.00000 -0.00000 2.60144 R33 2.76668 -0.00001 0.00001 -0.00002 -0.00000 2.76668 R34 2.62231 -0.00001 0.00002 -0.00001 0.00001 2.62232 R35 2.04613 -0.00000 0.00001 -0.00000 0.00000 2.04613 R36 2.62067 0.00001 0.00001 0.00001 0.00003 2.62070 R37 2.04789 -0.00000 0.00001 -0.00000 0.00001 2.04789 R38 2.04394 -0.00000 -0.00003 0.00000 -0.00002 2.04391 R39 2.04236 -0.00000 -0.00001 -0.00000 -0.00001 2.04235 R40 2.65276 0.00000 0.00003 -0.00000 0.00003 2.65279 R41 2.65218 -0.00001 0.00004 -0.00002 0.00002 2.65219 R42 2.04263 -0.00000 -0.00002 0.00000 -0.00001 2.04261 R43 2.61455 0.00001 -0.00001 0.00002 0.00001 2.61456 R44 2.05223 -0.00001 -0.00003 -0.00001 -0.00003 2.05219 R45 2.61681 0.00001 -0.00002 0.00001 -0.00001 2.61680 R46 2.04966 0.00000 -0.00002 0.00001 -0.00001 2.04965 R47 2.65372 -0.00000 0.00002 -0.00001 0.00001 2.65374 R48 2.05029 -0.00001 -0.00000 -0.00001 -0.00001 2.05027 R49 2.65152 0.00000 0.00002 0.00000 0.00002 2.65154 R50 2.05052 -0.00001 -0.00000 -0.00001 -0.00001 2.05051 R51 2.69179 -0.00000 -0.00004 0.00000 -0.00004 2.69175 A1 1.55602 -0.00000 0.00001 -0.00002 -0.00001 1.55601 A2 1.86577 0.00001 -0.00004 0.00010 0.00006 1.86583 A3 2.09018 -0.00001 0.00000 -0.00005 -0.00005 2.09013 A4 1.91102 -0.00000 -0.00002 -0.00002 -0.00004 1.91099 A5 2.26918 0.00002 -0.00004 0.00007 0.00002 2.26920 A6 1.95307 -0.00001 -0.00003 0.00000 -0.00002 1.95305 A7 1.77885 0.00001 -0.00002 0.00004 0.00002 1.77887 A8 1.78418 -0.00000 -0.00006 0.00004 -0.00002 1.78416 A9 1.86417 -0.00001 -0.00012 0.00007 -0.00005 1.86413 A10 1.89850 0.00001 -0.00004 0.00004 0.00000 1.89850 A11 1.93413 0.00000 0.00003 0.00000 0.00003 1.93416 A12 1.92282 0.00001 0.00003 0.00001 0.00004 1.92286 A13 1.91283 0.00001 -0.00001 0.00003 0.00002 1.91285 A14 1.93029 -0.00002 0.00009 -0.00014 -0.00004 1.93025 A15 1.93610 -0.00001 0.00002 -0.00004 -0.00002 1.93608 A16 1.95642 0.00000 -0.00001 0.00002 0.00001 1.95644 A17 1.84970 0.00001 -0.00005 0.00005 0.00000 1.84970 A18 1.92834 0.00001 -0.00006 0.00003 -0.00002 1.92831 A19 1.91087 -0.00000 0.00006 -0.00004 0.00002 1.91088 A20 1.87952 -0.00000 0.00004 -0.00003 0.00002 1.87954 A21 1.93380 -0.00001 0.00001 -0.00005 -0.00004 1.93376 A22 1.90142 -0.00000 -0.00003 -0.00000 -0.00003 1.90139 A23 1.87633 0.00001 -0.00000 0.00004 0.00004 1.87637 A24 1.89404 0.00001 -0.00010 0.00006 -0.00004 1.89399 A25 1.95720 -0.00001 0.00013 -0.00008 0.00006 1.95726 A26 1.90019 0.00000 -0.00002 0.00003 0.00001 1.90020 A27 2.14267 -0.00000 -0.00005 -0.00000 -0.00005 2.14261 A28 2.11119 0.00001 0.00004 0.00001 0.00005 2.11123 A29 2.02932 -0.00000 0.00001 -0.00001 0.00000 2.02932 A30 1.92189 0.00001 0.00003 0.00001 0.00004 1.92193 A31 1.93283 -0.00000 0.00000 -0.00000 0.00000 1.93283 A32 1.92823 -0.00000 -0.00003 -0.00000 -0.00004 1.92819 A33 1.89607 -0.00000 0.00002 -0.00001 0.00001 1.89608 A34 1.89253 -0.00000 -0.00002 0.00000 -0.00002 1.89252 A35 1.89133 0.00000 0.00000 -0.00000 0.00000 1.89133 A36 1.98664 -0.00000 0.00001 -0.00001 -0.00000 1.98664 A37 2.11210 -0.00002 0.00006 -0.00006 -0.00000 2.11210 A38 2.18441 0.00002 -0.00007 0.00007 0.00000 2.18441 A39 2.07753 0.00000 -0.00002 0.00000 -0.00002 2.07751 A40 2.04479 -0.00001 0.00002 -0.00001 0.00000 2.04479 A41 2.16080 0.00000 0.00001 0.00001 0.00002 2.16082 A42 2.13338 -0.00000 -0.00002 -0.00000 -0.00002 2.13336 A43 2.05342 0.00001 0.00002 0.00001 0.00003 2.05345 A44 2.09636 -0.00001 -0.00000 -0.00001 -0.00001 2.09636 A45 2.00045 -0.00000 0.00001 -0.00001 -0.00000 2.00044 A46 2.07947 0.00000 0.00005 -0.00001 0.00004 2.07950 A47 2.20327 -0.00000 -0.00006 0.00002 -0.00004 2.20324 A48 2.04628 -0.00000 -0.00002 -0.00000 -0.00002 2.04626 A49 2.11356 0.00000 0.00002 0.00000 0.00003 2.11359 A50 2.12334 0.00000 -0.00001 0.00000 -0.00001 2.12333 A51 2.06769 0.00000 -0.00000 0.00002 0.00001 2.06770 A52 2.12316 -0.00000 -0.00001 0.00001 0.00000 2.12316 A53 2.09233 -0.00000 0.00001 -0.00002 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1.02818 D60 -3.12891 0.00000 -0.00030 0.00012 -0.00018 -3.12909 D61 1.05683 0.00000 -0.00034 0.00012 -0.00022 1.05662 D62 -1.03882 0.00000 -0.00032 0.00013 -0.00019 -1.03902 D63 1.78517 0.00001 -0.00082 0.00042 -0.00040 1.78477 D64 -1.34716 0.00001 -0.00082 0.00036 -0.00046 -1.34762 D65 -2.32891 0.00000 -0.00085 0.00041 -0.00044 -2.32935 D66 0.82194 0.00000 -0.00085 0.00035 -0.00050 0.82144 D67 -0.24271 0.00000 -0.00079 0.00036 -0.00042 -0.24313 D68 2.90815 0.00000 -0.00079 0.00031 -0.00048 2.90767 D69 0.00212 -0.00000 0.00008 -0.00010 -0.00002 0.00210 D70 3.13099 -0.00000 0.00006 -0.00004 0.00002 3.13101 D71 -3.13304 0.00000 0.00002 0.00003 0.00005 -3.13299 D72 -0.00417 0.00000 0.00001 0.00009 0.00010 -0.00407 D73 -3.13409 0.00000 -0.00003 0.00008 0.00005 -3.13404 D74 0.01443 0.00000 -0.00007 0.00012 0.00005 0.01448 D75 0.00119 -0.00000 0.00003 -0.00005 -0.00002 0.00117 D76 -3.13347 0.00000 -0.00002 -0.00001 -0.00003 -3.13350 D77 3.13331 -0.00000 -0.00003 -0.00001 -0.00005 3.13327 D78 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-0.00337 D96 3.13786 -0.00000 -0.00002 -0.00001 -0.00004 3.13782 D97 3.13971 0.00000 0.00007 0.00002 0.00009 3.13980 D98 -0.00146 0.00000 0.00004 0.00003 0.00007 -0.00139 D99 -0.00127 0.00000 0.00001 0.00001 0.00001 -0.00125 D100 3.14075 0.00000 -0.00002 0.00001 -0.00001 3.14074 D101 -3.14109 -0.00000 -0.00016 0.00000 -0.00016 -3.14125 D102 0.00414 -0.00000 -0.00042 -0.00003 -0.00045 0.00369 D103 0.00051 -0.00000 -0.00014 -0.00001 -0.00016 0.00036 D104 -3.13744 -0.00000 -0.00040 -0.00004 -0.00045 -3.13789 D105 3.14157 0.00000 0.00015 -0.00001 0.00014 -3.14148 D106 0.00154 0.00000 0.00014 -0.00001 0.00013 0.00167 D107 -0.00003 0.00000 0.00013 0.00001 0.00013 0.00010 D108 -3.14006 0.00000 0.00012 0.00001 0.00013 -3.13994 D109 -0.00070 0.00000 0.00006 0.00001 0.00007 -0.00064 D110 -3.14052 -0.00000 -0.00005 -0.00001 -0.00006 -3.14058 D111 3.13729 0.00000 0.00032 0.00004 0.00035 3.13765 D112 -0.00253 0.00000 0.00021 0.00002 0.00023 -0.00230 D113 -0.00025 0.00000 -0.00003 0.00001 -0.00002 -0.00027 D114 -3.14144 0.00000 -0.00005 0.00001 -0.00004 -3.14148 D115 3.13976 0.00000 -0.00002 0.00000 -0.00001 3.13974 D116 -0.00143 0.00000 -0.00004 0.00000 -0.00004 -0.00147 D117 0.00041 0.00000 0.00005 0.00000 0.00005 0.00046 D118 -3.14052 0.00000 -0.00001 -0.00001 -0.00002 -3.14054 D119 3.14025 0.00000 0.00015 0.00002 0.00017 3.14042 D120 -0.00068 0.00000 0.00010 0.00001 0.00010 -0.00058 D121 0.00006 -0.00000 -0.00006 -0.00001 -0.00007 -0.00001 D122 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D123 3.14125 -0.00000 -0.00004 -0.00001 -0.00005 3.14120 D124 -0.00100 -0.00000 0.00002 -0.00000 0.00002 -0.00098 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.012850 0.000006 NO RMS Displacement 0.001921 0.000004 NO Predicted change in Energy=-9.108922D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746806 -1.474230 2.593275 2 9 0 -3.556517 -1.003912 1.737275 3 9 0 -6.956020 -0.994395 -1.490093 4 8 0 -0.810264 0.373131 -1.217071 5 7 0 -2.231433 1.999173 0.845560 6 7 0 1.594512 -1.032122 0.203448 7 7 0 -2.015785 2.780777 -0.247056 8 7 0 -3.906631 3.421340 0.834424 9 7 0 8.773964 0.630582 -1.724169 10 6 0 -1.520242 -0.154690 -0.119201 11 6 0 -0.845849 -1.512544 0.242926 12 6 0 -1.406369 0.830186 1.066983 13 6 0 -2.986886 -0.391242 -0.483221 14 6 0 -0.755369 -2.418969 -0.979839 15 6 0 0.510097 -1.323184 0.857838 16 6 0 -3.938760 -0.803668 0.448818 17 6 0 -3.444511 -0.192635 -1.787585 18 6 0 2.680530 -0.903265 1.040319 19 6 0 -5.273795 -1.012529 0.145816 20 6 0 -4.773632 -0.391231 -2.145691 21 6 0 -3.366427 2.387027 1.458709 22 6 0 2.404121 -1.105160 2.373707 23 6 0 -5.668108 -0.798698 -1.167357 24 6 0 3.987585 -0.576683 0.467228 25 6 0 -3.049036 3.613995 -0.196637 26 6 0 5.137917 -0.476600 1.265577 27 6 0 4.106584 -0.355894 -0.913658 28 6 0 6.366278 -0.166732 0.709366 29 6 0 5.331157 -0.045706 -1.480875 30 6 0 6.474604 0.052009 -0.673553 31 6 0 7.737245 0.370025 -1.251092 32 1 0 -1.491424 -1.978662 0.996789 33 1 0 -0.362468 1.144484 1.158665 34 1 0 -1.722931 0.378533 2.008325 35 1 0 -0.104832 -1.970637 -1.731897 36 1 0 -1.743524 -2.574325 -1.420563 37 1 0 -0.344584 -3.392725 -0.704085 38 1 0 -1.051210 1.314452 -1.284036 39 1 0 -2.721080 0.120998 -2.532737 40 1 0 -5.977288 -1.327346 0.906322 41 1 0 -5.118372 -0.235035 -3.161152 42 1 0 -3.742951 1.894613 2.345050 43 1 0 3.076037 -1.064921 3.219264 44 1 0 -3.175371 4.393910 -0.934286 45 1 0 5.074243 -0.646040 2.336360 46 1 0 3.217797 -0.431573 -1.530703 47 1 0 7.249749 -0.092605 1.334758 48 1 0 5.414041 0.123541 -2.549467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412768 0.000000 3 F 8.731417 4.687495 0.000000 4 O 4.511757 4.262196 6.301983 0.000000 5 N 4.897850 3.401399 6.061224 2.986332 0.000000 6 N 2.573973 5.374618 8.716714 3.126589 4.923303 7 N 5.814161 4.542608 6.340582 2.861986 1.360595 8 N 6.979587 4.529964 5.848151 4.804966 2.197492 9 N 9.354455 12.911000 15.815427 9.601086 11.383994 10 C 3.773356 2.883417 5.668521 1.409959 2.464889 11 C 2.839394 3.136798 6.372285 2.385085 3.822978 12 C 3.503721 2.904538 6.377017 2.404401 1.447857 13 C 4.957635 2.372856 4.139034 2.420844 2.837332 14 C 3.989512 4.151087 6.382620 2.802698 5.003081 15 C 1.758008 4.172852 7.833503 2.987656 4.307458 16 C 5.196429 1.358796 3.591603 3.734640 3.305795 17 C 6.196900 3.618750 3.614141 2.754059 3.634424 18 C 2.544989 6.276674 9.963653 4.348636 5.708718 19 C 6.515432 2.341337 2.346573 4.868329 4.337736 20 C 7.355673 4.115115 2.357208 4.141844 4.596127 21 C 5.754583 3.407667 5.745835 4.213021 1.347069 22 C 1.712051 5.995374 10.126868 5.040963 5.784503 23 C 7.466581 3.596918 1.342077 4.997430 4.867305 24 C 3.978482 7.662181 11.125110 5.172849 6.741985 25 C 6.934122 5.032157 6.178576 4.068978 2.088612 26 C 4.694668 8.723172 12.414714 6.501265 7.785447 27 C 4.983710 8.134524 11.095997 4.979852 6.986533 28 C 6.069360 10.010960 13.527980 7.450192 8.867374 29 C 6.297274 9.500810 12.323750 6.161337 8.172307 30 C 6.768253 10.370653 13.496049 7.312170 9.049543 31 C 8.188203 11.762954 14.758414 8.547577 10.316230 32 H 2.795155 2.400639 6.084009 3.300923 4.048908 33 H 3.185319 3.892601 7.420623 2.537642 2.078836 34 H 3.142371 2.312285 6.442754 3.352040 2.058414 35 H 4.436082 4.988370 6.924615 2.501186 5.188941 36 H 4.850036 3.965486 5.447121 3.098367 5.127401 37 H 3.967914 4.688622 7.076784 3.829058 5.918966 38 H 5.103250 4.558475 6.343501 0.973974 2.529219 39 H 6.391164 4.494038 4.501769 2.333616 3.896175 40 H 6.934034 2.579773 2.609899 5.839397 5.010075 41 H 8.309594 5.198572 2.597309 4.765408 5.420317 42 H 5.618597 2.967422 5.777413 4.858422 2.131687 43 H 2.446368 6.796380 11.082652 6.070618 6.572091 44 H 7.890642 6.034815 6.605759 4.673368 3.129479 45 H 4.413459 8.658925 12.628947 6.949317 7.911545 46 H 4.919362 7.543114 10.189453 4.119610 6.422558 47 H 6.766168 10.852091 14.511956 8.467146 9.721505 48 H 7.126273 10.005909 12.465571 6.370208 8.573067 6 7 8 9 10 6 N 0.000000 7 N 5.270236 0.000000 8 N 7.105915 2.270511 0.000000 9 N 7.617403 11.100625 13.233753 0.000000 10 C 3.252027 2.979744 4.403662 10.448122 0.000000 11 C 2.487514 4.476766 5.836220 10.050038 1.558752 12 C 3.635817 2.429587 3.608251 10.557914 1.545955 13 C 4.676692 3.325735 4.137379 11.870201 1.529547 14 C 2.974131 5.400275 6.879768 10.033045 2.540214 15 C 1.299576 4.944023 6.482171 8.875554 2.538160 16 C 5.543419 4.126781 4.242690 12.976606 2.567693 17 C 5.482765 3.640833 4.488798 12.246340 2.547108 18 C 1.377095 6.106134 7.882594 6.864766 4.421689 19 C 6.868577 5.015790 4.690683 14.266611 3.859441 20 C 6.817804 4.612176 4.916144 13.592614 3.840204 21 C 6.154443 2.211088 1.323388 12.672999 3.515469 22 C 2.317504 6.442396 7.917335 7.770475 4.745377 23 C 7.394542 5.196062 4.991859 14.523303 4.326451 24 C 2.450266 6.915431 8.856504 5.400846 5.555010 25 C 6.580958 1.328308 1.354869 12.288916 4.067701 26 C 3.740647 8.004624 9.858178 4.835832 6.808253 27 C 2.831204 6.911328 9.029668 4.838853 5.686195 28 C 4.875920 8.936527 10.882213 3.514933 7.929934 29 C 4.215742 7.967990 10.134977 3.517027 6.986251 30 C 5.075408 8.928313 11.018005 2.593375 8.016707 31 C 6.466442 10.096603 12.216372 1.168965 9.341176 32 H 3.323903 4.947157 5.917737 10.935719 2.138490 33 H 3.078932 2.717897 4.224962 9.594228 2.158989 34 H 4.031495 3.308063 3.924954 11.143601 2.202674 35 H 2.741194 5.332207 7.079061 9.251995 2.811021 36 H 4.019737 5.488930 6.761065 10.999143 2.756453 37 H 3.186873 6.412013 7.841344 10.018757 3.494157 38 H 3.836518 2.038588 4.132829 9.858775 1.932670 39 H 5.238390 3.577177 4.861641 11.534708 2.709829 40 H 7.610082 5.822410 5.181005 15.111334 4.721449 41 H 7.551072 5.216620 5.549957 13.993256 4.712374 42 H 6.452964 3.238426 2.153991 13.222310 3.900334 43 H 3.360229 7.261640 8.635488 7.731664 5.753229 44 H 7.313553 2.102172 2.146851 12.552816 4.908521 45 H 4.099622 8.287678 9.972737 5.639645 7.053966 46 H 2.450100 6.273541 8.437786 5.660088 4.951566 47 H 5.843309 9.828966 11.707389 3.493317 8.889915 48 H 4.847980 8.219751 10.449934 3.496754 7.353087 11 12 13 14 15 11 C 0.000000 12 C 2.545905 0.000000 13 C 2.523617 2.528448 0.000000 14 C 1.524778 3.894905 3.055810 0.000000 15 C 1.500854 2.890257 3.859513 2.485801 0.000000 16 C 3.179778 3.076460 1.394581 3.845027 4.497724 17 C 3.552208 3.653594 1.396507 3.583365 4.890330 18 C 3.666389 4.439404 5.890921 4.264247 2.218200 19 C 4.457146 4.381909 2.451864 4.864293 5.835828 20 C 4.731840 4.811610 2.440547 4.649448 6.148781 21 C 4.799801 2.533581 3.410853 5.988467 5.399458 22 C 3.907493 4.469108 6.142856 4.791111 2.435718 23 C 5.074708 5.080154 2.796966 5.176432 6.522785 24 C 4.928310 5.606579 7.041377 5.289957 3.578095 25 C 5.597200 3.470545 4.015958 6.501612 6.176980 26 C 6.158284 6.676437 8.311318 6.598903 4.722253 27 C 5.215565 5.976819 7.106605 5.281974 4.124144 28 C 7.351432 7.844474 9.431561 7.657927 5.971120 29 C 6.578641 7.256240 8.384781 6.552039 5.508552 30 C 7.541671 8.108314 9.473779 7.646703 6.309648 31 C 8.913230 9.444093 10.778503 8.942962 7.716619 32 H 1.096514 2.811012 2.635667 2.154694 2.110698 33 H 2.851672 1.094038 3.455693 4.174418 2.634626 34 H 2.731680 1.091021 2.897919 4.206105 3.034119 35 H 2.158445 4.168013 3.515667 1.090776 2.739354 36 H 2.168039 4.229923 2.681494 1.093079 3.440242 37 H 2.164065 4.700749 4.004927 1.092239 2.730033 38 H 3.219580 2.426509 2.701396 3.757458 3.739309 39 H 3.726829 3.897357 2.129216 3.567484 4.901241 40 H 5.177456 5.057080 3.427772 5.658417 6.487568 41 H 5.610190 5.726324 3.426215 5.344482 7.001143 42 H 4.941744 2.868114 3.714281 6.211885 5.536645 43 H 4.943698 5.321251 7.135914 5.843423 3.496725 44 H 6.457453 4.453603 4.810059 7.230063 7.034171 45 H 6.338832 6.766749 8.543814 6.937206 4.845202 46 H 4.563713 5.451872 6.292609 4.476521 3.719103 47 H 8.291384 8.709284 10.401103 8.651662 6.867656 48 H 7.047018 7.752164 8.666600 6.854905 6.144218 16 17 18 19 20 16 C 0.000000 17 C 2.370474 0.000000 18 C 6.646412 6.783669 0.000000 19 C 1.384829 2.785058 8.005209 0.000000 20 C 2.756555 1.390770 8.122646 2.426351 0.000000 21 C 3.395287 4.147189 6.896866 4.113237 4.763469 22 C 6.635378 7.235714 1.376622 7.995154 8.512038 23 C 2.367001 2.386709 8.636234 1.387671 1.386814 24 C 7.929616 7.776100 1.464063 9.277200 9.144434 25 C 4.552358 4.144629 7.400245 5.145050 4.776492 26 C 9.119218 9.113754 2.504303 10.485458 10.482502 27 C 8.172172 7.603252 2.480175 9.462831 8.965344 28 C 10.327990 10.123587 3.773161 11.684359 11.502145 29 C 9.498925 8.782256 3.757346 10.772460 10.132529 30 C 10.508570 9.984476 4.271405 11.824952 11.352818 31 C 11.857333 11.208750 5.695805 13.158646 12.565901 32 H 2.769537 3.841508 4.308547 3.995485 4.813316 33 H 4.133890 4.468475 3.669757 5.458910 5.721499 34 H 2.956274 4.207019 4.687271 4.244129 5.211061 35 H 4.562493 3.783894 4.072187 5.582290 4.946053 36 H 3.383618 2.949663 5.331100 4.166001 3.804375 37 H 4.577172 4.585204 4.288551 5.539385 5.541089 38 H 3.978337 2.872762 4.924102 5.028871 4.184283 39 H 3.350735 1.084882 6.556922 3.869869 2.150617 40 H 2.153868 3.867772 8.669234 1.082765 3.411727 41 H 3.840145 2.165708 8.883792 3.400690 1.083699 42 H 3.303749 4.639434 7.126819 3.953680 5.143359 43 H 7.546589 8.267223 2.220442 8.897670 9.531732 44 H 5.432362 4.673003 8.139454 5.899117 5.188402 45 H 9.209879 9.475319 2.734181 10.583699 10.822862 46 H 7.434599 6.671539 2.668576 8.674984 8.015159 47 H 11.246032 11.141196 4.649906 12.613446 12.520559 48 H 9.865309 8.896875 4.627416 11.080842 10.208659 21 22 23 24 25 21 C 0.000000 22 C 6.806748 0.000000 23 C 4.726817 8.820088 0.000000 24 C 7.990501 2.534029 9.795590 0.000000 25 C 2.084792 7.655979 5.222422 8.216845 0.000000 26 C 8.975607 3.016070 11.081205 1.403795 9.268076 27 C 8.306481 3.777108 9.788005 1.403480 8.214441 28 C 10.090032 4.398790 12.196226 2.425875 10.186406 29 C 9.497753 4.954572 11.029467 2.425331 9.234193 30 C 10.336573 5.214754 12.182488 2.807472 10.179141 31 C 11.606156 6.614948 13.456464 4.231882 11.312784 32 H 4.773704 4.223054 4.849798 5.680275 5.926908 33 H 3.264615 3.767126 6.110332 4.729002 3.892682 34 H 2.652773 4.400842 5.199544 5.991445 4.133838 35 H 6.309295 4.888751 5.713335 4.850478 6.497190 36 H 5.961462 5.810154 4.315012 6.356095 6.441867 37 H 6.871299 4.718171 5.939992 5.298090 7.527661 38 H 3.746104 5.583272 5.078855 5.659751 3.234446 39 H 4.634975 7.200301 3.375660 7.381919 4.214966 40 H 4.573652 8.511793 2.162223 10.002750 5.848762 41 H 5.593535 9.379749 2.143628 9.808176 5.280675 42 H 1.081592 6.840026 4.826713 8.330348 3.146103 43 H 7.518035 1.080767 9.786389 2.939897 8.430727 44 H 3.128979 8.503724 5.764655 8.830571 1.080905 45 H 9.011919 2.709563 11.300330 2.163166 9.515862 46 H 7.760998 4.044774 8.900905 2.146010 7.577569 47 H 10.902621 5.058141 13.176881 3.410081 11.052105 48 H 9.913903 5.899743 11.206016 3.409625 9.452130 26 27 28 29 30 26 C 0.000000 27 C 2.413977 0.000000 28 C 1.383567 2.788585 0.000000 29 C 2.786756 1.384750 2.425547 0.000000 30 C 2.413791 2.414861 1.404297 1.403135 0.000000 31 C 3.715763 3.717865 2.451745 2.452527 1.424411 32 H 6.802691 6.133586 8.069026 7.511508 8.388759 33 H 5.735292 5.149570 6.870020 6.387573 7.162128 34 H 6.953716 6.562058 8.210962 7.881285 8.631261 35 H 6.221207 4.583987 7.147664 5.772205 6.964206 36 H 7.679194 6.277113 8.723645 7.513232 8.659866 37 H 6.514689 5.392510 7.578954 6.634755 7.639925 38 H 6.929191 5.434158 7.822192 6.528659 7.655347 39 H 8.749179 7.033195 9.652672 8.122359 9.382000 40 H 11.153503 10.292741 12.399574 11.628510 12.627282 41 H 11.173440 9.495559 12.119520 10.585454 11.860339 42 H 9.255146 8.791994 10.446105 10.037030 10.812288 43 H 2.900752 4.318077 4.234620 5.311843 5.286948 44 H 9.882916 8.694132 10.702529 9.610930 10.584995 45 H 1.085974 3.403405 2.132181 3.872685 3.392324 46 H 3.392355 1.084626 3.873110 2.148876 3.402257 47 H 2.147574 3.873524 1.084957 3.407490 2.157563 48 H 3.871818 2.148296 3.407493 1.085082 2.156146 31 32 33 34 35 31 C 0.000000 32 H 9.784561 0.000000 33 H 8.485992 3.324874 0.000000 34 H 10.005938 2.575495 1.777488 0.000000 35 H 8.198051 3.060789 4.257429 4.703840 0.000000 36 H 9.928892 2.502391 4.731730 4.525159 1.773888 37 H 8.931599 2.491543 4.904735 4.845554 1.770936 38 H 8.839116 4.029958 2.543628 3.488093 3.447901 39 H 10.539506 4.286978 4.498557 4.656594 3.443985 40 H 13.986562 4.533804 6.140019 4.714233 6.469912 41 H 13.010815 5.786490 6.571340 6.215221 5.494603 42 H 12.126479 4.678615 3.660310 2.548011 6.693098 43 H 6.615890 5.161010 4.577211 5.155582 5.954179 44 H 11.635171 6.868363 4.780339 5.185730 7.111390 45 H 4.581896 6.832153 5.843866 6.881782 6.717744 46 H 4.598495 5.564032 4.747098 6.131213 3.667296 47 H 2.671759 8.948718 7.714094 9.010253 8.186651 48 H 2.672791 8.042428 6.939785 8.472004 5.959192 36 37 38 39 40 36 H 0.000000 37 H 1.772047 0.000000 38 H 3.952281 4.795121 0.000000 39 H 3.075274 4.619302 2.402509 0.000000 40 H 4.989400 6.211808 6.003583 4.952547 0.000000 41 H 4.459992 6.228743 4.739861 2.503732 4.298281 42 H 6.176484 6.985847 4.555472 5.289871 4.176508 43 H 6.858167 5.701928 6.555555 8.252180 9.347795 44 H 7.130424 8.288428 3.757319 4.584670 6.631090 45 H 8.019644 6.793546 7.380513 9.222988 11.164476 46 H 5.405387 4.705557 4.618860 6.048112 9.554636 47 H 9.727779 8.527695 8.817246 10.696755 13.291451 48 H 7.731988 6.995093 6.694704 8.135138 11.992078 41 42 43 44 45 41 H 0.000000 42 H 6.061802 0.000000 43 H 10.418578 7.484764 0.000000 44 H 5.491932 4.162052 9.280675 0.000000 45 H 11.587966 9.175941 2.224367 10.205605 0.000000 46 H 8.496393 8.299675 4.794101 8.032036 4.294946 47 H 13.160696 11.216469 4.681520 11.574132 2.458114 48 H 10.556252 10.532972 6.336952 9.727429 4.957724 46 47 48 46 H 0.000000 47 H 4.958065 0.000000 48 H 2.483853 4.301599 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932700 0.0608424 0.0595571 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6214977548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= 0.000024 -0.000147 0.000057 Rot= 1.000000 -0.000043 -0.000002 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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1275 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3381 488. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990370 A.U. after 7 cycles NFock= 7 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 0.000000208 -0.000001550 0.000013130 2 9 -0.000008006 0.000000203 0.000000050 3 9 -0.000012797 0.000001911 -0.000009712 4 8 -0.000033363 -0.000011720 0.000003231 5 7 -0.000041740 -0.000009585 0.000003978 6 7 -0.000007679 0.000008716 0.000013358 7 7 -0.000003338 0.000022940 0.000009813 8 7 -0.000003604 -0.000004410 0.000010347 9 7 -0.000008822 0.000007005 -0.000007459 10 6 0.000023848 0.000007933 -0.000018949 11 6 0.000013793 0.000001455 0.000027876 12 6 0.000008583 0.000001145 -0.000020442 13 6 0.000002352 -0.000004628 -0.000003265 14 6 0.000002278 0.000008591 -0.000001607 15 6 0.000000494 -0.000007235 -0.000047003 16 6 0.000013668 0.000002377 -0.000004241 17 6 0.000005094 0.000009597 0.000013492 18 6 0.000017295 0.000008381 0.000002507 19 6 -0.000018680 0.000000514 -0.000016753 20 6 -0.000000763 0.000001684 -0.000005716 21 6 0.000030925 0.000000501 0.000007242 22 6 -0.000014052 -0.000014102 -0.000004567 23 6 0.000017681 0.000002217 0.000012546 24 6 -0.000005758 -0.000002567 -0.000005960 25 6 0.000014808 -0.000012326 -0.000010105 26 6 -0.000009032 -0.000000362 -0.000007362 27 6 -0.000003709 -0.000005483 0.000025011 28 6 0.000003726 0.000001773 -0.000011292 29 6 0.000005966 0.000003611 0.000003709 30 6 -0.000013115 0.000003064 -0.000004561 31 6 0.000029786 -0.000002928 0.000027371 32 1 0.000007861 -0.000006193 -0.000006362 33 1 -0.000001936 0.000006175 0.000011248 34 1 -0.000008561 -0.000016245 -0.000005236 35 1 -0.000003590 0.000000241 -0.000001629 36 1 -0.000005861 0.000003510 -0.000009952 37 1 -0.000000822 -0.000004157 -0.000006032 38 1 0.000017554 0.000006287 0.000012097 39 1 -0.000001530 0.000001006 -0.000003724 40 1 0.000002629 -0.000002305 -0.000004954 41 1 0.000000433 0.000006240 0.000000378 42 1 -0.000007739 -0.000007619 0.000005547 43 1 -0.000000365 -0.000008621 -0.000001184 44 1 -0.000001076 0.000003419 0.000005303 45 1 -0.000001007 -0.000003683 0.000004693 46 1 -0.000004097 0.000002514 -0.000001561 47 1 -0.000000707 -0.000002100 0.000000707 48 1 0.000002770 0.000004810 0.000005994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047003 RMS 0.000011320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034002 RMS 0.000006450 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-08 DEPred=-9.11D-08 R= 6.90D-01 Trust test= 6.90D-01 RLast= 6.50D-03 DXMaxT set to 2.47D-01 ITU= 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00085 0.00380 0.00470 0.00686 0.00825 Eigenvalues --- 0.00991 0.01098 0.01289 0.01503 0.01560 Eigenvalues --- 0.01688 0.01750 0.01801 0.01897 0.02010 Eigenvalues --- 0.02036 0.02046 0.02119 0.02125 0.02142 Eigenvalues --- 0.02165 0.02171 0.02172 0.02191 0.02207 Eigenvalues --- 0.02213 0.02233 0.02240 0.02259 0.02265 Eigenvalues --- 0.02272 0.02344 0.02451 0.02502 0.02562 Eigenvalues --- 0.02826 0.03385 0.03934 0.04894 0.05037 Eigenvalues --- 0.05445 0.05637 0.05701 0.05831 0.06101 Eigenvalues --- 0.06616 0.07104 0.07987 0.09339 0.12789 Eigenvalues --- 0.14586 0.15954 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16020 0.16036 0.16132 0.16304 0.16941 Eigenvalues --- 0.17495 0.18918 0.20402 0.21901 0.22212 Eigenvalues --- 0.22633 0.23003 0.23450 0.23586 0.23954 Eigenvalues --- 0.24187 0.24587 0.24667 0.24950 0.25001 Eigenvalues --- 0.25006 0.25254 0.25690 0.26264 0.27321 Eigenvalues --- 0.27825 0.28339 0.29193 0.29710 0.30374 Eigenvalues --- 0.31973 0.32732 0.33368 0.33617 0.34232 Eigenvalues --- 0.34331 0.34521 0.34592 0.34873 0.35293 Eigenvalues --- 0.35344 0.35375 0.35395 0.35495 0.35573 Eigenvalues --- 0.35675 0.35840 0.35877 0.35918 0.36470 Eigenvalues --- 0.36589 0.40298 0.41431 0.42048 0.42214 Eigenvalues --- 0.42927 0.43111 0.44795 0.45135 0.46027 Eigenvalues --- 0.46703 0.46918 0.47035 0.47498 0.47619 Eigenvalues --- 0.48048 0.48171 0.48565 0.51210 0.51755 Eigenvalues --- 0.52449 0.53040 0.54749 0.55611 0.59969 Eigenvalues --- 0.61424 0.64805 1.22351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.09102937D-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. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.28657 0.04054 -0.27006 -0.20559 0.14854 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00083299 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32215 0.00001 0.00003 0.00006 0.00009 3.32224 R2 3.23531 -0.00001 -0.00004 0.00001 -0.00004 3.23527 R3 2.56775 0.00000 -0.00001 0.00002 0.00001 2.56776 R4 2.53616 0.00001 0.00001 -0.00002 -0.00001 2.53615 R5 2.66444 -0.00002 -0.00000 -0.00006 -0.00006 2.66438 R6 1.84054 -0.00000 0.00001 -0.00001 -0.00000 1.84054 R7 2.57115 0.00001 -0.00001 0.00002 0.00001 2.57116 R8 2.73605 0.00001 0.00003 -0.00003 0.00000 2.73605 R9 2.54559 -0.00002 0.00003 -0.00001 0.00002 2.54561 R10 2.45584 -0.00001 0.00002 -0.00003 -0.00001 2.45584 R11 2.60233 0.00001 0.00002 0.00001 0.00003 2.60236 R12 2.51014 -0.00002 -0.00000 -0.00002 -0.00003 2.51011 R13 2.50084 0.00000 0.00001 -0.00002 -0.00001 2.50083 R14 2.56033 0.00001 0.00001 0.00002 0.00002 2.56036 R15 2.20902 -0.00000 0.00001 -0.00001 0.00001 2.20903 R16 2.94561 0.00001 -0.00001 0.00007 0.00006 2.94567 R17 2.92143 -0.00001 0.00003 -0.00005 -0.00002 2.92141 R18 2.89042 0.00000 -0.00004 0.00003 -0.00000 2.89042 R19 2.88141 -0.00000 -0.00002 0.00002 -0.00000 2.88141 R20 2.83620 -0.00001 -0.00001 -0.00002 -0.00003 2.83618 R21 2.07211 -0.00000 -0.00003 -0.00000 -0.00004 2.07207 R22 2.06743 0.00000 -0.00000 0.00001 0.00001 2.06744 R23 2.06173 0.00000 -0.00000 -0.00000 -0.00000 2.06173 R24 2.63538 0.00000 -0.00000 0.00001 0.00000 2.63538 R25 2.63902 -0.00001 0.00002 -0.00000 0.00002 2.63904 R26 2.06127 -0.00000 0.00001 -0.00001 -0.00000 2.06127 R27 2.06562 0.00001 -0.00001 0.00001 0.00001 2.06563 R28 2.06403 0.00000 -0.00000 0.00001 0.00000 2.06404 R29 2.61695 0.00001 -0.00000 0.00001 0.00001 2.61696 R30 2.62817 0.00000 -0.00001 -0.00001 -0.00002 2.62816 R31 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R32 2.60144 -0.00000 0.00000 -0.00001 -0.00000 2.60143 R33 2.76668 -0.00001 -0.00001 -0.00000 -0.00001 2.76667 R34 2.62232 -0.00001 0.00000 -0.00001 -0.00001 2.62231 R35 2.04613 -0.00000 0.00000 -0.00000 -0.00000 2.04613 R36 2.62070 -0.00000 0.00002 -0.00000 0.00002 2.62071 R37 2.04789 -0.00000 0.00000 0.00000 0.00000 2.04790 R38 2.04391 0.00001 -0.00002 0.00002 -0.00000 2.04391 R39 2.04235 -0.00000 -0.00001 0.00000 -0.00000 2.04235 R40 2.65279 -0.00001 0.00002 -0.00002 0.00001 2.65279 R41 2.65219 -0.00002 0.00000 -0.00000 -0.00000 2.65219 R42 2.04261 0.00000 -0.00001 0.00001 -0.00000 2.04261 R43 2.61456 0.00001 0.00001 -0.00000 0.00001 2.61458 R44 2.05219 0.00000 -0.00003 0.00001 -0.00001 2.05218 R45 2.61680 0.00001 0.00000 0.00000 0.00000 2.61680 R46 2.04965 0.00001 -0.00000 0.00001 0.00000 2.04965 R47 2.65374 -0.00001 0.00000 -0.00001 -0.00001 2.65373 R48 2.05027 -0.00000 -0.00001 0.00000 -0.00001 2.05026 R49 2.65154 -0.00000 0.00001 -0.00001 0.00001 2.65155 R50 2.05051 -0.00000 -0.00001 0.00000 -0.00001 2.05050 R51 2.69175 0.00001 -0.00003 0.00002 -0.00001 2.69174 A1 1.55601 -0.00000 -0.00001 -0.00000 -0.00001 1.55600 A2 1.86583 0.00001 0.00003 0.00002 0.00005 1.86588 A3 2.09013 -0.00000 -0.00001 -0.00003 -0.00004 2.09009 A4 1.91099 0.00000 -0.00003 0.00003 0.00000 1.91099 A5 2.26920 0.00000 0.00002 0.00003 0.00005 2.26925 A6 1.95305 0.00000 -0.00003 0.00004 0.00001 1.95306 A7 1.77887 0.00000 0.00001 0.00001 0.00001 1.77888 A8 1.78416 0.00000 -0.00005 0.00006 0.00002 1.78417 A9 1.86413 -0.00001 -0.00006 0.00005 -0.00001 1.86411 A10 1.89850 0.00001 0.00007 -0.00003 0.00003 1.89853 A11 1.93416 0.00000 0.00003 -0.00003 -0.00000 1.93416 A12 1.92286 0.00000 -0.00001 0.00002 0.00001 1.92287 A13 1.91285 0.00001 0.00001 0.00004 0.00005 1.91290 A14 1.93025 -0.00002 -0.00003 -0.00004 -0.00007 1.93018 A15 1.93608 -0.00001 -0.00001 -0.00003 -0.00004 1.93604 A16 1.95644 -0.00000 -0.00001 0.00001 -0.00000 1.95643 A17 1.84970 0.00001 0.00001 0.00003 0.00004 1.84974 A18 1.92831 0.00001 -0.00000 0.00004 0.00004 1.92835 A19 1.91088 -0.00000 0.00001 -0.00003 -0.00002 1.91086 A20 1.87954 -0.00001 0.00001 -0.00003 -0.00001 1.87953 A21 1.93376 0.00001 0.00003 -0.00003 -0.00000 1.93376 A22 1.90139 -0.00001 -0.00002 -0.00002 -0.00004 1.90135 A23 1.87637 0.00000 -0.00001 0.00003 0.00003 1.87640 A24 1.89399 0.00001 -0.00001 0.00008 0.00007 1.89406 A25 1.95726 -0.00002 -0.00000 -0.00008 -0.00008 1.95718 A26 1.90020 0.00000 -0.00000 0.00002 0.00002 1.90022 A27 2.14261 0.00001 -0.00004 0.00007 0.00003 2.14264 A28 2.11123 -0.00000 0.00004 -0.00005 -0.00001 2.11123 A29 2.02932 -0.00001 0.00000 -0.00003 -0.00002 2.02930 A30 1.92193 0.00000 0.00005 -0.00002 0.00003 1.92196 A31 1.93283 -0.00000 -0.00000 -0.00000 -0.00001 1.93283 A32 1.92819 0.00000 -0.00002 0.00002 -0.00000 1.92819 A33 1.89608 -0.00000 -0.00000 -0.00001 -0.00001 1.89607 A34 1.89252 -0.00000 -0.00001 0.00001 -0.00000 1.89252 A35 1.89133 -0.00000 -0.00000 -0.00001 -0.00001 1.89133 A36 1.98664 -0.00000 0.00001 -0.00003 -0.00002 1.98663 A37 2.11210 -0.00002 -0.00002 -0.00004 -0.00007 2.11203 A38 2.18441 0.00003 0.00001 0.00007 0.00008 2.18449 A39 2.07751 0.00001 -0.00002 0.00004 0.00002 2.07753 A40 2.04479 -0.00001 0.00000 -0.00004 -0.00004 2.04475 A41 2.16082 0.00000 0.00001 0.00001 0.00002 2.16084 A42 2.13336 0.00000 -0.00001 0.00002 0.00000 2.13336 A43 2.05345 0.00000 0.00004 -0.00003 0.00001 2.05346 A44 2.09636 -0.00001 -0.00002 0.00001 -0.00001 2.09634 A45 2.00044 -0.00000 0.00001 -0.00002 -0.00001 2.00043 A46 2.07950 -0.00000 0.00002 -0.00000 0.00002 2.07952 A47 2.20324 0.00001 -0.00002 0.00002 -0.00000 2.20323 A48 2.04626 0.00000 -0.00002 0.00001 -0.00000 2.04626 A49 2.11359 -0.00000 0.00001 -0.00001 0.00000 2.11359 A50 2.12333 0.00000 0.00000 -0.00000 -0.00000 2.12333 A51 2.06770 0.00000 0.00000 0.00001 0.00001 2.06771 A52 2.12316 0.00000 -0.00001 0.00001 0.00001 2.12317 A53 2.09232 -0.00000 0.00000 -0.00003 -0.00002 2.09230 A54 1.93290 -0.00000 0.00004 -0.00006 -0.00001 1.93289 A55 2.13558 0.00001 -0.00001 0.00003 0.00002 2.13560 A56 2.21466 -0.00000 -0.00003 0.00003 -0.00001 2.21466 A57 1.92859 0.00000 0.00002 0.00001 0.00003 1.92862 A58 2.10542 -0.00000 -0.00005 0.00001 -0.00004 2.10538 A59 2.24914 -0.00000 0.00002 -0.00002 0.00000 2.24914 A60 2.06892 0.00000 0.00000 0.00002 0.00002 2.06894 A61 2.08536 -0.00000 -0.00001 0.00000 -0.00001 2.08535 A62 2.12890 -0.00000 0.00001 -0.00002 -0.00001 2.12889 A63 2.12334 0.00001 -0.00000 0.00001 0.00001 2.12335 A64 2.08969 -0.00000 0.00001 -0.00000 0.00001 2.08970 A65 2.07015 -0.00001 -0.00001 -0.00001 -0.00001 2.07014 A66 2.01757 -0.00001 0.00003 -0.00004 -0.00001 2.01756 A67 2.11486 0.00000 -0.00002 0.00002 -0.00000 2.11486 A68 2.15071 0.00000 -0.00001 0.00002 0.00001 2.15073 A69 2.11164 0.00000 0.00000 0.00000 0.00001 2.11165 A70 2.09622 -0.00000 0.00002 -0.00001 0.00001 2.09624 A71 2.07532 -0.00000 -0.00002 0.00001 -0.00002 2.07530 A72 2.10976 0.00000 0.00002 -0.00000 0.00002 2.10977 A73 2.07064 -0.00000 0.00002 -0.00002 0.00000 2.07064 A74 2.10279 -0.00000 -0.00004 0.00002 -0.00002 2.10277 A75 2.09355 0.00000 -0.00002 0.00002 -0.00000 2.09354 A76 2.10194 -0.00000 -0.00001 0.00000 -0.00001 2.10193 A77 2.08770 -0.00000 0.00003 -0.00002 0.00001 2.08771 A78 2.09506 0.00000 -0.00003 0.00001 -0.00001 2.09505 A79 2.10120 0.00000 0.00000 0.00001 0.00001 2.10121 A80 2.08692 -0.00000 0.00002 -0.00002 0.00000 2.08693 A81 2.08622 -0.00001 0.00003 -0.00002 0.00001 2.08623 A82 2.09722 -0.00000 -0.00001 -0.00000 -0.00001 2.09720 A83 2.09975 0.00001 -0.00002 0.00002 0.00001 2.09976 A84 3.14070 0.00003 -0.00007 0.00059 0.00052 3.14122 A85 3.14200 -0.00001 0.00002 -0.00050 -0.00048 3.14152 D1 0.00763 -0.00000 -0.00000 -0.00018 -0.00018 0.00745 D2 -3.12573 -0.00000 0.00002 -0.00006 -0.00004 -3.12577 D3 -0.00695 0.00000 0.00002 0.00017 0.00019 -0.00676 D4 -3.13991 0.00000 0.00015 0.00015 0.00030 -3.13961 D5 -2.86392 0.00001 0.00007 0.00061 0.00068 -2.86325 D6 -0.78887 0.00002 0.00005 0.00064 0.00069 -0.78818 D7 1.33670 0.00000 0.00008 0.00054 0.00062 1.33732 D8 3.00404 -0.00000 -0.00007 -0.00005 -0.00011 3.00393 D9 0.01738 -0.00001 0.00003 -0.00020 -0.00017 0.01720 D10 -1.03444 -0.00001 -0.00007 -0.00006 -0.00013 -1.03457 D11 1.04790 0.00000 -0.00007 -0.00000 -0.00007 1.04783 D12 3.10445 0.00000 -0.00009 0.00003 -0.00005 3.10439 D13 1.91606 -0.00001 -0.00019 0.00012 -0.00007 1.91600 D14 -2.28479 0.00001 -0.00019 0.00019 -0.00000 -2.28479 D15 -0.22824 0.00001 -0.00020 0.00022 0.00001 -0.22823 D16 -0.02435 0.00001 -0.00004 0.00017 0.00013 -0.02422 D17 3.12568 0.00000 0.00023 0.00003 0.00026 3.12594 D18 -2.99013 0.00000 0.00007 0.00000 0.00007 -2.99005 D19 0.15990 -0.00000 0.00034 -0.00014 0.00020 0.16010 D20 -0.00598 0.00000 -0.00002 0.00013 0.00011 -0.00587 D21 3.12699 -0.00000 -0.00004 0.00001 -0.00004 3.12695 D22 0.00044 0.00000 0.00004 0.00001 0.00005 0.00048 D23 3.14103 -0.00000 0.00001 -0.00008 -0.00008 3.14096 D24 -0.00555 0.00001 -0.00001 0.00018 0.00017 -0.00539 D25 3.12707 0.00000 0.00001 0.00005 0.00006 3.12713 D26 0.01927 -0.00000 0.00003 -0.00006 -0.00003 0.01924 D27 -3.13123 0.00000 -0.00026 0.00009 -0.00016 -3.13140 D28 -0.00833 -0.00000 -0.00001 -0.00008 -0.00009 -0.00842 D29 -3.14075 0.00000 -0.00003 0.00005 0.00002 -3.14073 D30 -0.92928 -0.00000 0.00027 -0.00015 0.00012 -0.92916 D31 1.23545 0.00000 0.00024 -0.00011 0.00014 1.23559 D32 -3.00188 0.00000 0.00026 -0.00012 0.00014 -3.00174 D33 -2.98842 -0.00001 0.00023 -0.00015 0.00009 -2.98834 D34 -0.82369 -0.00000 0.00021 -0.00010 0.00010 -0.82358 D35 1.22216 -0.00001 0.00022 -0.00011 0.00011 1.22227 D36 1.16702 0.00000 0.00027 -0.00013 0.00014 1.16716 D37 -2.95143 0.00001 0.00024 -0.00009 0.00016 -2.95127 D38 -0.90558 0.00001 0.00026 -0.00010 0.00016 -0.90542 D39 1.28602 0.00000 -0.00007 -0.00002 -0.00009 1.28593 D40 -0.80076 -0.00000 -0.00006 -0.00002 -0.00008 -0.80084 D41 -2.90048 -0.00000 -0.00005 -0.00005 -0.00010 -2.90058 D42 -2.95933 0.00000 -0.00011 0.00003 -0.00008 -2.95941 D43 1.23707 -0.00000 -0.00011 0.00003 -0.00008 1.23699 D44 -0.86265 -0.00000 -0.00010 -0.00000 -0.00010 -0.86275 D45 -0.84193 0.00001 -0.00012 0.00007 -0.00006 -0.84199 D46 -2.92871 0.00000 -0.00012 0.00006 -0.00006 -2.92877 D47 1.25475 0.00000 -0.00011 0.00003 -0.00008 1.25468 D48 -3.04652 0.00000 -0.00020 0.00022 0.00002 -3.04650 D49 0.08826 0.00000 -0.00026 0.00010 -0.00017 0.08810 D50 1.18365 0.00001 -0.00014 0.00015 0.00001 1.18365 D51 -1.96475 0.00000 -0.00021 0.00003 -0.00018 -1.96494 D52 -0.93967 0.00001 -0.00012 0.00013 0.00001 -0.93965 D53 2.19512 0.00000 -0.00018 0.00000 -0.00018 2.19494 D54 1.11879 -0.00000 -0.00013 0.00017 0.00005 1.11884 D55 -0.97869 0.00000 -0.00015 0.00020 0.00005 -0.97864 D56 -3.07432 0.00000 -0.00013 0.00019 0.00006 -3.07426 D57 -1.06190 -0.00000 -0.00010 0.00015 0.00005 -1.06184 D58 3.12381 0.00000 -0.00012 0.00017 0.00005 3.12387 D59 1.02818 0.00000 -0.00010 0.00017 0.00007 1.02825 D60 -3.12909 0.00000 -0.00012 0.00018 0.00006 -3.12903 D61 1.05662 0.00000 -0.00014 0.00020 0.00006 1.05668 D62 -1.03902 0.00000 -0.00012 0.00020 0.00008 -1.03894 D63 1.78477 0.00001 -0.00020 0.00034 0.00013 1.78490 D64 -1.34762 0.00001 -0.00018 0.00047 0.00029 -1.34733 D65 -2.32935 -0.00000 -0.00023 0.00034 0.00011 -2.32925 D66 0.82144 0.00000 -0.00021 0.00048 0.00026 0.82171 D67 -0.24313 -0.00000 -0.00021 0.00031 0.00010 -0.24303 D68 2.90767 0.00000 -0.00019 0.00045 0.00025 2.90792 D69 0.00210 0.00000 -0.00004 -0.00002 -0.00005 0.00204 D70 3.13101 -0.00000 -0.00001 -0.00008 -0.00009 3.13092 D71 -3.13299 0.00000 0.00002 0.00010 0.00012 -3.13286 D72 -0.00407 0.00000 0.00006 0.00003 0.00009 -0.00398 D73 -3.13404 0.00000 0.00007 0.00004 0.00011 -3.13393 D74 0.01448 0.00000 0.00006 0.00009 0.00014 0.01462 D75 0.00117 -0.00000 0.00001 -0.00007 -0.00006 0.00111 D76 -3.13350 0.00000 -0.00001 -0.00003 -0.00003 -3.13353 D77 3.13327 -0.00000 -0.00003 -0.00006 -0.00009 3.13318 D78 -0.00583 -0.00000 -0.00001 -0.00005 -0.00006 -0.00589 D79 0.00414 -0.00000 -0.00007 0.00001 -0.00006 0.00408 D80 -3.13496 0.00000 -0.00004 0.00002 -0.00003 -3.13498 D81 0.00143 0.00000 -0.00006 0.00007 0.00001 0.00144 D82 -3.14072 0.00000 0.00000 0.00001 0.00001 -3.14070 D83 3.13593 -0.00000 -0.00004 0.00002 -0.00002 3.13591 D84 -0.00622 -0.00000 0.00002 -0.00004 -0.00002 -0.00624 D85 0.00533 -0.00000 -0.00004 -0.00014 -0.00018 0.00515 D86 3.13738 -0.00000 -0.00018 -0.00011 -0.00029 3.13708 D87 -3.13519 -0.00000 -0.00000 -0.00005 -0.00005 -3.13524 D88 -0.00314 -0.00000 -0.00014 -0.00002 -0.00016 -0.00330 D89 -3.10409 -0.00000 -0.00129 -0.00014 -0.00143 -3.10552 D90 0.03748 -0.00000 -0.00130 -0.00013 -0.00143 0.03605 D91 0.03638 -0.00000 -0.00133 -0.00024 -0.00157 0.03481 D92 -3.10523 -0.00000 -0.00134 -0.00023 -0.00157 -3.10680 D93 3.14073 0.00000 -0.00002 0.00003 0.00001 3.14074 D94 -0.00125 -0.00000 0.00001 -0.00002 -0.00000 -0.00126 D95 -0.00337 0.00000 -0.00005 0.00002 -0.00002 -0.00339 D96 3.13782 -0.00000 -0.00001 -0.00002 -0.00003 3.13779 D97 3.13980 -0.00000 0.00008 -0.00007 0.00001 3.13981 D98 -0.00139 -0.00000 0.00005 -0.00002 0.00003 -0.00137 D99 -0.00125 -0.00000 0.00002 -0.00001 0.00001 -0.00124 D100 3.14074 0.00000 -0.00001 0.00004 0.00002 3.14076 D101 -3.14125 -0.00000 -0.00007 -0.00001 -0.00008 -3.14133 D102 0.00369 -0.00000 -0.00020 -0.00002 -0.00022 0.00347 D103 0.00036 -0.00000 -0.00006 -0.00002 -0.00008 0.00028 D104 -3.13789 -0.00000 -0.00019 -0.00002 -0.00022 -3.13810 D105 -3.14148 0.00000 0.00006 0.00001 0.00007 -3.14141 D106 0.00167 0.00000 0.00005 0.00001 0.00006 0.00173 D107 0.00010 0.00000 0.00005 0.00001 0.00007 0.00017 D108 -3.13994 0.00000 0.00005 0.00002 0.00006 -3.13988 D109 -0.00064 0.00000 0.00003 -0.00000 0.00003 -0.00061 D110 -3.14058 0.00000 -0.00003 0.00001 -0.00002 -3.14060 D111 3.13765 0.00000 0.00016 0.00001 0.00016 3.13781 D112 -0.00230 0.00000 0.00010 0.00001 0.00012 -0.00218 D113 -0.00027 0.00000 -0.00001 0.00000 -0.00001 -0.00027 D114 -3.14148 -0.00000 -0.00002 -0.00001 -0.00002 -3.14150 D115 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D116 -0.00147 -0.00000 -0.00001 -0.00001 -0.00002 -0.00149 D117 0.00046 0.00000 0.00002 0.00002 0.00004 0.00050 D118 -3.14054 0.00000 -0.00001 0.00002 0.00001 -3.14053 D119 3.14042 0.00000 0.00007 0.00001 0.00008 3.14050 D120 -0.00058 0.00000 0.00004 0.00002 0.00006 -0.00052 D121 -0.00001 -0.00000 -0.00003 -0.00002 -0.00005 -0.00006 D122 3.14099 -0.00000 0.00000 -0.00003 -0.00002 3.14096 D123 3.14120 -0.00000 -0.00002 -0.00001 -0.00003 3.14117 D124 -0.00098 -0.00000 0.00001 -0.00002 -0.00001 -0.00099 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.005336 0.000006 NO RMS Displacement 0.000833 0.000004 NO Predicted change in Energy=-5.348638D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746761 -1.475061 2.592939 2 9 0 -3.556417 -1.004093 1.737334 3 9 0 -6.956397 -0.993555 -1.489507 4 8 0 -0.810397 0.372892 -1.217300 5 7 0 -2.231155 1.998956 0.845527 6 7 0 1.594488 -1.032182 0.203234 7 7 0 -2.015341 2.780653 -0.246997 8 7 0 -3.906208 3.421283 0.834388 9 7 0 8.773704 0.631542 -1.724119 10 6 0 -1.520246 -0.154921 -0.119382 11 6 0 -0.845864 -1.512858 0.242588 12 6 0 -1.406201 0.829869 1.066839 13 6 0 -2.986968 -0.391292 -0.483196 14 6 0 -0.755480 -2.419114 -0.980309 15 6 0 0.510087 -1.323595 0.857486 16 6 0 -3.938779 -0.803660 0.448936 17 6 0 -3.444804 -0.192350 -1.787447 18 6 0 2.680486 -0.903503 1.040183 19 6 0 -5.273906 -1.012256 0.146129 20 6 0 -4.774016 -0.390645 -2.145347 21 6 0 -3.366119 2.386920 1.458681 22 6 0 2.404065 -1.105961 2.373481 23 6 0 -5.668406 -0.798140 -1.166936 24 6 0 3.987541 -0.576670 0.467251 25 6 0 -3.048569 3.613882 -0.196663 26 6 0 5.137528 -0.475088 1.265913 27 6 0 4.106914 -0.357159 -0.913806 28 6 0 6.365920 -0.165089 0.709828 29 6 0 5.331510 -0.046843 -1.480908 30 6 0 6.474617 0.052300 -0.673272 31 6 0 7.737293 0.370425 -1.250666 32 1 0 -1.491398 -1.979073 0.996397 33 1 0 -0.362277 1.144098 1.158536 34 1 0 -1.722790 0.378132 2.008129 35 1 0 -0.104932 -1.970748 -1.732336 36 1 0 -1.743661 -2.574329 -1.421029 37 1 0 -0.344775 -3.392947 -0.704697 38 1 0 -1.050785 1.314385 -1.283850 39 1 0 -2.721460 0.121277 -2.532683 40 1 0 -5.977326 -1.327061 0.906706 41 1 0 -5.118920 -0.234203 -3.160716 42 1 0 -3.742642 1.894628 2.345088 43 1 0 3.075995 -1.066206 3.219047 44 1 0 -3.174805 4.393824 -0.934301 45 1 0 5.073555 -0.643317 2.336863 46 1 0 3.218390 -0.433937 -1.531097 47 1 0 7.249108 -0.089781 1.335472 48 1 0 5.414681 0.121389 -2.549633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412619 0.000000 3 F 8.731372 4.687481 0.000000 4 O 4.511939 4.262227 6.301952 0.000000 5 N 4.897982 3.401463 6.060976 2.986284 0.000000 6 N 2.573999 5.374576 8.716909 3.126599 4.922995 7 N 5.814253 4.542774 6.340546 2.861938 1.360601 8 N 6.979742 4.530079 5.847644 4.804805 2.197485 9 N 9.354496 12.910804 15.815565 9.600977 11.383314 10 C 3.773430 2.883484 5.668535 1.409928 2.464879 11 C 2.839372 3.136910 6.372475 2.385075 3.823010 12 C 3.503845 2.904550 6.376869 2.404392 1.447858 13 C 4.957610 2.372879 4.139052 2.420816 2.837260 14 C 3.989494 4.151278 6.383014 2.802584 5.003062 15 C 1.758054 4.172849 7.833626 2.987722 4.307424 16 C 5.196327 1.358802 3.591607 3.734621 3.305741 17 C 6.196962 3.618766 3.614137 2.754028 3.634187 18 C 2.545000 6.276552 9.963783 4.348756 5.708448 19 C 6.515328 2.341318 2.346578 4.868315 4.337614 20 C 7.355697 4.115104 2.357205 4.141803 4.595831 21 C 5.754756 3.407761 5.745392 4.212944 1.347078 22 C 1.712032 5.995198 10.126873 5.041178 5.784498 23 C 7.466542 3.596901 1.342073 4.997410 4.867078 24 C 3.978482 7.662057 11.125309 5.172967 6.741597 25 C 6.934245 5.032291 6.178272 4.068800 2.088615 26 C 4.694655 8.722773 12.414676 6.501018 7.784286 27 C 4.983732 8.134722 11.096544 4.980465 6.986962 28 C 6.069357 10.010618 13.528030 7.450019 8.866296 29 C 6.297298 9.500982 12.324326 6.161874 8.172606 30 C 6.768257 10.370566 13.496378 7.312331 9.049126 31 C 8.188203 11.762880 14.758795 8.547755 10.315817 32 H 2.795054 2.400808 6.084175 3.300902 4.049040 33 H 3.185510 3.892591 7.420520 2.537748 2.078812 34 H 3.142453 2.312156 6.442486 3.351996 2.058433 35 H 4.436112 4.988565 6.925059 2.501118 5.188906 36 H 4.850003 3.965726 5.447582 3.098161 5.127364 37 H 3.967888 4.688793 7.077186 3.828983 5.918973 38 H 5.103104 4.558628 6.343906 0.973974 2.529062 39 H 6.391310 4.494069 4.501751 2.333604 3.895944 40 H 6.933875 2.579738 2.609913 5.839383 5.009983 41 H 8.309662 5.198561 2.597283 4.765375 5.419979 42 H 5.618805 2.967596 5.777018 4.858431 2.131704 43 H 2.446325 6.796192 11.082629 6.070932 6.572264 44 H 7.890748 6.034962 6.605494 4.673158 3.129481 45 H 4.413448 8.658291 12.628679 6.948787 7.909771 46 H 4.919406 7.543589 10.190251 4.120749 6.423772 47 H 6.766147 10.851582 14.511847 8.466778 9.719992 48 H 7.126302 10.006268 12.466377 6.371026 8.573866 6 7 8 9 10 6 N 0.000000 7 N 5.269846 0.000000 8 N 7.105586 2.270502 0.000000 9 N 7.617337 11.099732 13.232868 0.000000 10 C 3.251959 2.979765 4.403604 10.447924 0.000000 11 C 2.487552 4.476785 5.836238 10.049999 1.558783 12 C 3.635544 2.429562 3.608253 10.557427 1.545942 13 C 4.676715 3.325821 4.137240 11.870110 1.529544 14 C 2.974341 5.400238 6.879713 10.033201 2.540203 15 C 1.299573 4.943938 6.482134 8.875507 2.538173 16 C 5.543432 4.126892 4.242614 12.976487 2.567713 17 C 5.482937 3.640755 4.488346 12.246418 2.547109 18 C 1.377111 6.105786 7.882301 6.864768 4.421665 19 C 6.868660 5.015870 4.690476 14.266578 3.859467 20 C 6.818009 4.612066 4.915557 13.592756 3.840198 21 C 6.154187 2.211101 1.323384 12.672288 3.515464 22 C 2.317505 6.442346 7.917341 7.770557 4.745425 23 C 7.394712 5.196050 4.991410 14.523395 4.326469 24 C 2.450286 6.914938 8.856055 5.400855 5.554974 25 C 6.580563 1.328294 1.354882 12.287947 4.067631 26 C 3.740692 8.003267 9.856829 4.835980 6.807900 27 C 2.831204 6.911765 9.030112 4.838706 5.686557 28 C 4.875967 8.935236 10.880910 3.515131 7.929648 29 C 4.215752 7.968280 10.135281 3.516826 6.986558 30 C 5.075434 8.927766 11.017469 2.593377 8.016706 31 C 6.466467 10.096059 12.215822 1.168969 9.341190 32 H 3.323913 4.947276 5.917888 10.935668 2.138534 33 H 3.078592 2.717803 4.224936 9.593674 2.159032 34 H 4.031248 3.308063 3.925015 11.143173 2.202606 35 H 2.741417 5.332139 7.078966 9.252144 2.811043 36 H 4.019912 5.488897 6.760982 10.999293 2.756399 37 H 3.187207 6.411990 7.841321 10.019102 3.494157 38 H 3.836048 2.038473 4.132722 9.858027 1.932677 39 H 5.238618 3.577044 4.861155 11.534858 2.709838 40 H 7.610137 5.822515 5.180881 15.111263 4.721475 41 H 7.551343 5.216447 5.549243 13.993511 4.712372 42 H 6.452806 3.238444 2.153983 13.221678 3.900424 43 H 3.360230 7.261782 8.635700 7.731826 5.753345 44 H 7.313116 2.102157 2.146869 12.551711 4.908435 45 H 4.099695 8.285671 9.970684 5.639854 7.053360 46 H 2.450074 6.274906 8.439084 5.659860 4.952319 47 H 5.843356 9.827187 11.705543 3.493680 8.889455 48 H 4.847978 8.220647 10.450831 3.496393 7.353617 11 12 13 14 15 11 C 0.000000 12 C 2.545926 0.000000 13 C 2.523688 2.528373 0.000000 14 C 1.524777 3.894887 3.055932 0.000000 15 C 1.500841 2.890225 3.859536 2.485822 0.000000 16 C 3.179885 3.076390 1.394583 3.845234 4.497739 17 C 3.552361 3.653461 1.396517 3.583632 4.890455 18 C 3.666418 4.439178 5.890933 4.264426 2.218218 19 C 4.457293 4.381812 2.451883 4.864595 5.835884 20 C 4.732016 4.811441 2.440550 4.649799 6.148914 21 C 4.799879 2.533619 3.410734 5.988495 5.399475 22 C 3.907468 4.469103 6.142849 4.791137 2.435725 23 C 5.074888 5.080015 2.796987 5.176797 6.522896 24 C 4.928360 5.606275 7.041413 5.290206 3.578110 25 C 5.597170 3.470524 4.015883 6.501492 6.176888 26 C 6.158340 6.675548 8.311068 6.599417 4.722286 27 C 5.215639 5.977158 7.107021 5.281946 4.124152 28 C 7.351505 7.843677 9.431384 7.658429 5.971158 29 C 6.578722 7.256472 8.385175 6.552077 5.508566 30 C 7.541748 8.108014 9.473886 7.646991 6.309669 31 C 8.913313 9.443802 10.778637 8.943255 7.716639 32 H 1.096494 2.811117 2.635712 2.154663 2.110661 33 H 2.851707 1.094041 3.455678 4.174416 2.634609 34 H 2.731662 1.091019 2.897734 4.206071 3.034073 35 H 2.158464 4.167990 3.515845 1.090775 2.739385 36 H 2.168036 4.229886 2.681603 1.093082 3.440254 37 H 2.164064 4.700759 4.005019 1.092241 2.730095 38 H 3.219520 2.426276 2.701701 3.757440 3.739062 39 H 3.726981 3.897251 2.129229 3.567707 4.901408 40 H 5.177594 5.056993 3.427788 5.658717 6.487601 41 H 5.610387 5.726146 3.426223 5.344868 7.001317 42 H 4.941942 2.868203 3.714251 6.212066 5.536753 43 H 4.943661 5.321389 7.135940 5.843385 3.496728 44 H 6.457392 4.453570 4.810001 7.229894 7.034046 45 H 6.338897 6.765388 8.543318 6.937920 4.845263 46 H 4.563791 5.452827 6.293361 4.476153 3.719102 47 H 8.291449 8.708174 10.400756 8.652287 6.867690 48 H 7.047105 7.752758 8.667221 6.854767 6.144224 16 17 18 19 20 16 C 0.000000 17 C 2.370468 0.000000 18 C 6.646369 6.783835 0.000000 19 C 1.384835 2.785063 8.005218 0.000000 20 C 2.756539 1.390761 8.122822 2.426346 0.000000 21 C 3.395192 4.146826 6.896627 4.113009 4.762989 22 C 6.635279 7.235832 1.376619 7.995068 8.512128 23 C 2.366999 2.386718 8.636347 1.387665 1.386822 24 C 7.929592 7.776318 1.464057 9.277244 9.144679 25 C 4.552357 4.144273 7.399908 5.144977 4.776063 26 C 9.118924 9.113692 2.504306 10.485248 10.482487 27 C 8.172491 7.603871 2.480173 9.463212 8.965976 28 C 10.327762 10.123608 3.773170 11.684221 11.502221 29 C 9.499228 8.782871 3.757352 10.772842 10.133179 30 C 10.508608 9.984797 4.271407 11.825079 11.353191 31 C 11.857394 11.209110 5.695803 13.158805 12.566325 32 H 2.769655 3.841609 4.308525 3.995630 4.813444 33 H 4.133843 4.468432 3.669481 5.458839 5.721409 34 H 2.956065 4.206801 4.687041 4.243895 5.210792 35 H 4.562721 3.784241 4.072399 5.582618 4.946478 36 H 3.383871 2.949911 5.331258 4.166375 3.804755 37 H 4.577351 4.585450 4.288840 5.539668 5.541432 38 H 3.978590 2.873184 4.923672 5.029200 4.184705 39 H 3.350735 1.084880 6.557178 3.869872 2.150599 40 H 2.153874 3.867777 8.669195 1.082765 3.411724 41 H 3.840130 2.165706 8.884045 3.400677 1.083700 42 H 3.303728 4.639183 7.126633 3.953500 5.142977 43 H 7.546490 8.267371 2.220438 8.897561 9.531830 44 H 5.432388 4.672659 8.139084 5.899089 5.187991 45 H 9.209351 9.475006 2.734200 10.583259 10.822601 46 H 7.435207 6.672499 2.668579 8.675635 8.016092 47 H 11.245639 11.141046 4.649908 12.613143 12.520468 48 H 9.865818 8.897744 4.627419 11.081434 10.209563 21 22 23 24 25 21 C 0.000000 22 C 6.806769 0.000000 23 C 4.726415 8.820096 0.000000 24 C 7.990127 2.534021 9.795761 0.000000 25 C 2.084811 7.655963 5.222157 8.216347 0.000000 26 C 8.974423 3.016046 11.081125 1.403799 9.266660 27 C 8.306918 3.777122 9.788535 1.403478 8.214889 28 C 10.088911 4.398782 12.196230 2.425887 10.185036 29 C 9.498059 4.954592 11.030013 2.425343 9.234496 30 C 10.336139 5.214755 12.182774 2.807480 10.178561 31 C 11.605713 6.614944 13.456795 4.231887 11.312195 32 H 4.773907 4.222950 4.849950 5.680273 5.927000 33 H 3.264622 3.767162 6.110247 4.728620 3.892629 34 H 2.652857 4.400790 5.199282 5.991147 4.133869 35 H 6.309295 4.888829 5.713749 4.850771 6.497029 36 H 5.961467 5.810167 4.315441 6.356330 6.441724 37 H 6.871360 4.718220 5.940348 5.298475 7.527566 38 H 3.746009 5.583022 5.079258 5.659256 3.234317 39 H 4.634621 7.200525 3.375660 7.382238 4.214532 40 H 4.573482 8.511640 2.162217 10.002739 5.848757 41 H 5.592980 9.379904 2.143623 9.808520 5.280125 42 H 1.081591 6.840055 4.826373 8.330026 3.146120 43 H 7.518231 1.080765 9.786381 2.939889 8.430930 44 H 3.128997 8.503695 5.764430 8.830026 1.080904 45 H 9.010085 2.709531 11.300013 2.163173 9.513748 46 H 7.762201 4.044807 8.901708 2.146010 7.578941 47 H 10.901022 5.058115 13.176722 3.410086 11.050191 48 H 9.914720 5.899767 11.206793 3.409634 9.453073 26 27 28 29 30 26 C 0.000000 27 C 2.413969 0.000000 28 C 1.383574 2.788582 0.000000 29 C 2.786763 1.384752 2.425554 0.000000 30 C 2.413790 2.414857 1.404293 1.403140 0.000000 31 C 3.715756 3.717863 2.451729 2.452533 1.424408 32 H 6.802740 6.133561 8.069083 7.511499 8.388782 33 H 5.734209 5.149956 6.869058 6.387818 7.161751 34 H 6.952902 6.562302 8.210232 7.881442 8.630966 35 H 6.221727 4.584027 7.148182 5.772307 6.964540 36 H 7.679664 6.277129 8.724122 7.513309 8.660163 37 H 6.515585 5.392334 7.579801 6.634691 7.640342 38 H 6.928111 5.434413 7.821197 6.528817 7.654890 39 H 8.749210 7.033943 9.652791 8.123104 9.382431 40 H 11.153245 10.293049 12.399382 11.628819 12.627346 41 H 11.173531 9.496301 12.119713 10.586234 11.860842 42 H 9.254059 8.792409 10.445073 10.037320 10.811895 43 H 2.900702 4.318103 4.234596 5.311876 5.286950 44 H 9.881403 8.694578 10.701041 9.611227 10.584342 45 H 1.085969 3.403400 2.132171 3.872687 3.392311 46 H 3.392351 1.084627 3.873108 2.148868 3.402250 47 H 2.147573 3.873516 1.084953 3.407496 2.157562 48 H 3.871820 2.148301 3.407494 1.085077 2.156147 31 32 33 34 35 31 C 0.000000 32 H 9.784588 0.000000 33 H 8.485627 3.324967 0.000000 34 H 10.005648 2.575570 1.777500 0.000000 35 H 8.198390 3.060774 4.257421 4.703805 0.000000 36 H 9.929204 2.502382 4.731710 4.525106 1.773881 37 H 8.932014 2.491486 4.904765 4.845553 1.770936 38 H 8.838692 4.029955 2.543284 3.487877 3.447880 39 H 10.539979 4.287065 4.498556 4.656424 3.444321 40 H 13.986654 4.533952 6.139936 4.714010 6.470230 41 H 13.011383 5.786629 6.571248 6.214950 5.495082 42 H 12.126069 4.678956 3.660337 2.548157 6.693239 43 H 6.615886 5.160870 4.577430 5.155655 5.954216 44 H 11.634505 6.868425 4.780271 5.185751 7.111171 45 H 4.581871 6.832254 5.842224 6.880533 6.718421 46 H 4.598491 5.563971 4.748211 6.131952 3.666982 47 H 2.671746 8.948790 7.712779 9.009238 8.187270 48 H 2.672800 8.042400 6.940440 8.472462 5.959123 36 37 38 39 40 36 H 0.000000 37 H 1.772047 0.000000 38 H 3.952340 4.795085 0.000000 39 H 3.075412 4.619517 2.402966 0.000000 40 H 4.989784 6.212096 6.003881 4.952549 0.000000 41 H 4.460389 6.229137 4.740303 2.503718 4.298270 42 H 6.176661 6.986067 4.555433 5.289634 4.176366 43 H 6.858122 5.701856 6.555426 8.252454 9.347598 44 H 7.130233 8.288280 3.757205 4.584212 6.631135 45 H 8.020287 6.794840 7.379004 9.222762 11.163996 46 H 5.405123 4.704766 4.619916 6.049237 9.555195 47 H 9.728370 8.528790 8.815938 10.696701 13.291097 48 H 7.731915 6.994690 6.695349 8.136160 11.992586 41 42 43 44 45 41 H 0.000000 42 H 6.061347 0.000000 43 H 10.418744 7.484929 0.000000 44 H 5.491370 4.162068 9.280879 0.000000 45 H 11.587808 9.174234 2.224259 10.203369 0.000000 46 H 8.497429 8.300783 4.794153 8.033454 4.294949 47 H 13.160725 11.214980 4.681467 11.572058 2.458093 48 H 10.557302 10.533720 6.336995 9.728426 4.957720 46 47 48 46 H 0.000000 47 H 4.958058 0.000000 48 H 2.483847 4.301599 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932810 0.0608438 0.0595567 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6247540222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= -0.000012 -0.000017 0.000022 Rot= 1.000000 -0.000034 -0.000003 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 950. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1353 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 111. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1461 486. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990375 A.U. after 7 cycles NFock= 7 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 -0.000004448 -0.000017659 -0.000002774 2 9 -0.000002761 -0.000002592 -0.000004012 3 9 -0.000015540 0.000001004 -0.000008744 4 8 -0.000017451 -0.000004575 -0.000007576 5 7 -0.000033164 0.000004391 0.000014766 6 7 -0.000003821 -0.000000428 0.000015073 7 7 -0.000010322 -0.000002030 -0.000000114 8 7 -0.000005743 -0.000000252 0.000001764 9 7 -0.000005188 -0.000013370 0.000012646 10 6 0.000024323 0.000001135 -0.000006933 11 6 0.000008160 0.000017739 0.000010805 12 6 0.000010904 0.000003296 -0.000009295 13 6 -0.000007875 -0.000003919 -0.000008872 14 6 0.000003401 0.000003248 -0.000001522 15 6 0.000005661 0.000006374 -0.000026286 16 6 0.000011754 -0.000000325 0.000000092 17 6 0.000011529 0.000003124 0.000017506 18 6 0.000008104 -0.000000112 -0.000002249 19 6 -0.000016311 0.000002057 -0.000017811 20 6 -0.000010968 -0.000001591 -0.000004870 21 6 0.000038600 -0.000000963 -0.000002363 22 6 -0.000010993 -0.000000639 0.000001144 23 6 0.000024404 0.000005394 0.000006109 24 6 -0.000000103 -0.000003343 -0.000006125 25 6 0.000012235 -0.000000054 0.000008395 26 6 -0.000004406 0.000002443 -0.000010365 27 6 -0.000003804 -0.000001507 0.000019694 28 6 -0.000012359 -0.000004058 -0.000011107 29 6 0.000009365 0.000001336 0.000010096 30 6 0.000000651 -0.000012091 0.000013543 31 6 0.000014714 0.000035838 -0.000014339 32 1 -0.000001940 -0.000009244 0.000002276 33 1 -0.000001755 0.000000822 0.000010124 34 1 -0.000007163 -0.000011200 -0.000001471 35 1 -0.000002780 0.000002425 -0.000000839 36 1 -0.000005062 0.000004169 -0.000008834 37 1 -0.000001284 -0.000003519 -0.000006658 38 1 0.000008527 0.000003835 0.000006123 39 1 0.000001040 0.000003718 -0.000001847 40 1 0.000003257 -0.000002000 -0.000003967 41 1 0.000001772 0.000006524 0.000000197 42 1 -0.000010608 -0.000013851 0.000001386 43 1 0.000000887 -0.000004724 -0.000001278 44 1 -0.000002298 0.000004798 0.000006278 45 1 -0.000002191 -0.000004717 0.000008169 46 1 -0.000003576 0.000002854 -0.000001131 47 1 0.000001740 -0.000002331 0.000002378 48 1 0.000002886 0.000004571 0.000002819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038600 RMS 0.000009797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025478 RMS 0.000005182 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -5.35D-08 DEPred=-5.35D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.52D-03 DXMaxT set to 2.47D-01 ITU= 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00086 0.00366 0.00469 0.00588 0.00805 Eigenvalues --- 0.00972 0.01096 0.01278 0.01491 0.01506 Eigenvalues --- 0.01689 0.01794 0.01803 0.01972 0.02031 Eigenvalues --- 0.02041 0.02117 0.02125 0.02138 0.02161 Eigenvalues --- 0.02170 0.02172 0.02175 0.02207 0.02213 Eigenvalues --- 0.02230 0.02238 0.02256 0.02260 0.02270 Eigenvalues --- 0.02272 0.02356 0.02452 0.02555 0.02767 Eigenvalues --- 0.02913 0.03922 0.04576 0.04903 0.05060 Eigenvalues --- 0.05446 0.05640 0.05709 0.05855 0.06405 Eigenvalues --- 0.06957 0.07386 0.08040 0.09343 0.12472 Eigenvalues --- 0.14578 0.15941 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16030 0.16093 0.16139 0.16317 0.16951 Eigenvalues --- 0.17210 0.19086 0.20043 0.21947 0.22193 Eigenvalues --- 0.22613 0.23028 0.23453 0.23598 0.23930 Eigenvalues --- 0.24204 0.24501 0.24669 0.24961 0.25001 Eigenvalues --- 0.25048 0.25329 0.25823 0.26006 0.27459 Eigenvalues --- 0.28088 0.28304 0.29401 0.29714 0.30467 Eigenvalues --- 0.32048 0.32899 0.33356 0.33765 0.34319 Eigenvalues --- 0.34428 0.34520 0.34631 0.34864 0.35315 Eigenvalues --- 0.35345 0.35376 0.35431 0.35486 0.35573 Eigenvalues --- 0.35674 0.35853 0.35916 0.36193 0.36448 Eigenvalues --- 0.36563 0.40369 0.41431 0.42053 0.42224 Eigenvalues --- 0.42917 0.43336 0.44946 0.45246 0.46029 Eigenvalues --- 0.46708 0.46911 0.47033 0.47496 0.47751 Eigenvalues --- 0.48104 0.48389 0.48568 0.51134 0.51911 Eigenvalues --- 0.52663 0.53124 0.55303 0.56100 0.60113 Eigenvalues --- 0.61510 0.65498 1.22852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-7.70854435D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.71896 -0.62671 0.03484 -0.12708 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00095270 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32224 0.00000 0.00007 0.00001 0.00008 3.32232 R2 3.23527 0.00000 -0.00004 0.00001 -0.00003 3.23524 R3 2.56776 -0.00000 0.00001 0.00000 0.00001 2.56778 R4 2.53615 0.00002 -0.00001 0.00001 -0.00000 2.53615 R5 2.66438 -0.00000 -0.00004 -0.00001 -0.00006 2.66432 R6 1.84054 -0.00000 0.00000 -0.00000 0.00000 1.84054 R7 2.57116 0.00000 0.00001 0.00000 0.00001 2.57117 R8 2.73605 0.00001 0.00000 0.00000 0.00001 2.73606 R9 2.54561 -0.00003 0.00002 -0.00002 0.00000 2.54561 R10 2.45584 -0.00001 0.00000 -0.00002 -0.00002 2.45582 R11 2.60236 -0.00000 0.00003 -0.00000 0.00002 2.60239 R12 2.51011 -0.00001 -0.00002 -0.00000 -0.00002 2.51009 R13 2.50083 0.00000 -0.00001 -0.00000 -0.00001 2.50082 R14 2.56036 -0.00000 0.00002 -0.00000 0.00002 2.56037 R15 2.20903 -0.00001 0.00001 -0.00001 0.00000 2.20903 R16 2.94567 -0.00001 0.00005 -0.00002 0.00003 2.94570 R17 2.92141 -0.00000 -0.00001 0.00001 -0.00000 2.92141 R18 2.89042 0.00000 -0.00001 0.00003 0.00001 2.89043 R19 2.88141 -0.00000 -0.00001 0.00001 0.00000 2.88141 R20 2.83618 -0.00001 -0.00002 -0.00002 -0.00004 2.83614 R21 2.07207 0.00001 -0.00004 0.00002 -0.00002 2.07205 R22 2.06744 0.00000 0.00000 0.00000 0.00000 2.06744 R23 2.06173 0.00000 -0.00000 0.00000 -0.00000 2.06173 R24 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R25 2.63904 -0.00001 0.00002 -0.00001 0.00001 2.63904 R26 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06126 R27 2.06563 0.00001 0.00000 0.00001 0.00001 2.06563 R28 2.06404 0.00000 0.00000 0.00000 0.00001 2.06404 R29 2.61696 0.00001 0.00000 0.00001 0.00001 2.61697 R30 2.62816 0.00001 -0.00002 0.00001 -0.00001 2.62815 R31 2.05013 0.00000 -0.00000 0.00000 -0.00000 2.05012 R32 2.60143 0.00000 -0.00000 0.00000 -0.00000 2.60143 R33 2.76667 -0.00000 -0.00001 -0.00000 -0.00001 2.76666 R34 2.62231 -0.00001 -0.00001 -0.00001 -0.00001 2.62229 R35 2.04613 -0.00000 0.00000 -0.00000 -0.00000 2.04613 R36 2.62071 -0.00001 0.00002 -0.00001 0.00001 2.62072 R37 2.04790 -0.00000 0.00000 -0.00000 0.00000 2.04790 R38 2.04391 0.00001 -0.00001 0.00001 0.00000 2.04391 R39 2.04235 0.00000 -0.00000 0.00000 -0.00000 2.04235 R40 2.65279 -0.00001 0.00001 -0.00001 -0.00000 2.65279 R41 2.65219 -0.00001 0.00000 -0.00001 -0.00000 2.65219 R42 2.04261 0.00000 -0.00000 0.00000 -0.00000 2.04261 R43 2.61458 0.00000 0.00001 -0.00000 0.00001 2.61458 R44 2.05218 0.00001 -0.00001 0.00001 0.00000 2.05218 R45 2.61680 0.00001 0.00000 0.00000 0.00000 2.61681 R46 2.04965 0.00000 -0.00000 0.00000 0.00000 2.04965 R47 2.65373 -0.00001 -0.00000 -0.00001 -0.00001 2.65372 R48 2.05026 0.00000 -0.00001 0.00001 -0.00000 2.05026 R49 2.65155 -0.00001 0.00001 -0.00001 0.00000 2.65155 R50 2.05050 -0.00000 -0.00001 0.00000 -0.00001 2.05049 R51 2.69174 0.00002 -0.00001 0.00002 0.00001 2.69175 A1 1.55600 -0.00000 -0.00001 -0.00000 -0.00001 1.55599 A2 1.86588 0.00000 0.00004 0.00001 0.00005 1.86593 A3 2.09009 0.00000 -0.00004 0.00001 -0.00003 2.09006 A4 1.91099 0.00000 -0.00001 0.00000 -0.00000 1.91098 A5 2.26925 -0.00000 0.00004 0.00001 0.00004 2.26929 A6 1.95306 0.00000 0.00000 0.00002 0.00002 1.95308 A7 1.77888 0.00000 0.00001 -0.00000 0.00001 1.77889 A8 1.78417 -0.00000 0.00000 -0.00000 -0.00000 1.78417 A9 1.86411 -0.00000 -0.00002 0.00001 -0.00001 1.86410 A10 1.89853 0.00001 0.00003 0.00008 0.00011 1.89864 A11 1.93416 -0.00000 0.00001 -0.00001 -0.00000 1.93415 A12 1.92287 -0.00000 0.00001 -0.00004 -0.00003 1.92284 A13 1.91290 0.00000 0.00004 -0.00003 0.00001 1.91291 A14 1.93018 -0.00001 -0.00005 -0.00001 -0.00007 1.93011 A15 1.93604 -0.00001 -0.00003 -0.00002 -0.00005 1.93599 A16 1.95643 0.00000 -0.00000 0.00000 -0.00000 1.95643 A17 1.84974 0.00001 0.00003 0.00001 0.00004 1.84978 A18 1.92835 0.00001 0.00002 0.00003 0.00005 1.92840 A19 1.91086 -0.00000 -0.00001 -0.00001 -0.00002 1.91084 A20 1.87953 -0.00000 -0.00001 -0.00001 -0.00001 1.87951 A21 1.93376 0.00001 -0.00000 0.00006 0.00005 1.93381 A22 1.90135 -0.00000 -0.00003 0.00001 -0.00002 1.90133 A23 1.87640 -0.00000 0.00002 -0.00003 -0.00001 1.87639 A24 1.89406 0.00001 0.00004 0.00006 0.00010 1.89417 A25 1.95718 -0.00001 -0.00004 -0.00008 -0.00013 1.95706 A26 1.90022 0.00000 0.00001 -0.00001 0.00000 1.90022 A27 2.14264 0.00001 0.00001 0.00003 0.00003 2.14268 A28 2.11123 -0.00000 0.00000 -0.00002 -0.00001 2.11121 A29 2.02930 -0.00000 -0.00001 -0.00001 -0.00002 2.02928 A30 1.92196 -0.00000 0.00003 -0.00001 0.00002 1.92198 A31 1.93283 -0.00000 -0.00000 -0.00001 -0.00002 1.93281 A32 1.92819 0.00000 -0.00001 0.00002 0.00001 1.92820 A33 1.89607 -0.00000 -0.00001 -0.00001 -0.00002 1.89605 A34 1.89252 0.00000 -0.00000 0.00001 0.00001 1.89253 A35 1.89133 -0.00000 -0.00001 -0.00000 -0.00001 1.89132 A36 1.98663 0.00000 -0.00001 -0.00000 -0.00002 1.98661 A37 2.11203 -0.00002 -0.00004 -0.00004 -0.00008 2.11195 A38 2.18449 0.00002 0.00006 0.00004 0.00010 2.18459 A39 2.07753 0.00000 0.00001 0.00001 0.00002 2.07755 A40 2.04475 -0.00000 -0.00003 -0.00001 -0.00004 2.04471 A41 2.16084 -0.00000 0.00002 -0.00000 0.00001 2.16085 A42 2.13336 0.00000 -0.00000 0.00001 0.00001 2.13337 A43 2.05346 -0.00000 0.00001 -0.00002 -0.00000 2.05346 A44 2.09634 -0.00000 -0.00001 0.00001 -0.00001 2.09634 A45 2.00043 -0.00000 -0.00001 -0.00001 -0.00002 2.00041 A46 2.07952 -0.00001 0.00002 -0.00001 0.00001 2.07953 A47 2.20323 0.00001 -0.00001 0.00002 0.00001 2.20325 A48 2.04626 0.00000 -0.00001 0.00001 0.00000 2.04626 A49 2.11359 -0.00000 0.00001 -0.00002 -0.00001 2.11358 A50 2.12333 0.00000 -0.00000 0.00001 0.00001 2.12334 A51 2.06771 -0.00000 0.00001 -0.00000 0.00001 2.06772 A52 2.12317 0.00000 0.00001 0.00000 0.00001 2.12318 A53 2.09230 0.00000 -0.00002 -0.00000 -0.00002 2.09228 A54 1.93289 0.00000 -0.00000 0.00001 0.00000 1.93289 A55 2.13560 0.00000 0.00001 -0.00000 0.00001 2.13561 A56 2.21466 -0.00000 -0.00001 -0.00000 -0.00001 2.21465 A57 1.92862 0.00000 0.00003 0.00000 0.00003 1.92865 A58 2.10538 0.00000 -0.00004 0.00002 -0.00002 2.10536 A59 2.24914 -0.00000 0.00001 -0.00002 -0.00001 2.24913 A60 2.06894 0.00000 0.00001 0.00000 0.00002 2.06896 A61 2.08535 -0.00000 -0.00001 0.00000 -0.00001 2.08534 A62 2.12889 -0.00000 -0.00001 -0.00001 -0.00001 2.12888 A63 2.12335 0.00001 0.00000 0.00001 0.00001 2.12336 A64 2.08970 -0.00000 0.00001 -0.00000 0.00001 2.08971 A65 2.07014 -0.00000 -0.00001 -0.00000 -0.00001 2.07012 A66 2.01756 -0.00000 -0.00000 -0.00000 -0.00000 2.01756 A67 2.11486 0.00000 -0.00001 0.00001 0.00000 2.11486 A68 2.15073 -0.00000 0.00001 -0.00001 -0.00000 2.15072 A69 2.11165 0.00000 0.00000 -0.00000 0.00000 2.11165 A70 2.09624 -0.00000 0.00002 -0.00000 0.00001 2.09625 A71 2.07530 0.00000 -0.00002 0.00001 -0.00002 2.07528 A72 2.10977 0.00000 0.00002 -0.00000 0.00002 2.10979 A73 2.07064 -0.00000 0.00001 -0.00000 0.00000 2.07064 A74 2.10277 0.00000 -0.00002 0.00001 -0.00002 2.10276 A75 2.09354 0.00001 -0.00001 0.00002 0.00001 2.09355 A76 2.10193 -0.00000 -0.00001 -0.00000 -0.00001 2.10192 A77 2.08771 -0.00001 0.00002 -0.00001 0.00000 2.08771 A78 2.09505 0.00000 -0.00002 0.00001 -0.00001 2.09504 A79 2.10121 -0.00000 0.00001 0.00000 0.00001 2.10122 A80 2.08693 -0.00000 0.00001 -0.00001 -0.00000 2.08692 A81 2.08623 -0.00001 0.00002 -0.00002 -0.00000 2.08622 A82 2.09720 0.00001 -0.00002 0.00002 0.00001 2.09721 A83 2.09976 0.00000 -0.00000 0.00000 -0.00000 2.09976 A84 3.14122 -0.00001 0.00038 -0.00055 -0.00017 3.14106 A85 3.14152 0.00002 -0.00031 0.00101 0.00071 3.14223 D1 0.00745 0.00000 -0.00011 0.00012 0.00002 0.00747 D2 -3.12577 0.00000 -0.00002 0.00009 0.00007 -3.12570 D3 -0.00676 -0.00000 0.00013 -0.00013 -0.00001 -0.00676 D4 -3.13961 -0.00000 0.00027 -0.00003 0.00024 -3.13937 D5 -2.86325 0.00000 0.00048 0.00019 0.00067 -2.86257 D6 -0.78818 0.00001 0.00049 0.00020 0.00069 -0.78749 D7 1.33732 0.00000 0.00044 0.00023 0.00067 1.33800 D8 3.00393 0.00000 -0.00012 0.00014 0.00002 3.00395 D9 0.01720 0.00000 -0.00009 0.00004 -0.00006 0.01714 D10 -1.03457 -0.00001 -0.00011 -0.00019 -0.00030 -1.03487 D11 1.04783 0.00000 -0.00008 -0.00007 -0.00015 1.04767 D12 3.10439 0.00000 -0.00007 -0.00010 -0.00017 3.10422 D13 1.91600 -0.00001 -0.00015 -0.00007 -0.00021 1.91578 D14 -2.28479 0.00000 -0.00012 0.00005 -0.00007 -2.28486 D15 -0.22823 0.00000 -0.00011 0.00003 -0.00008 -0.22831 D16 -0.02422 -0.00000 0.00006 0.00002 0.00009 -0.02413 D17 3.12594 -0.00001 0.00025 -0.00015 0.00009 3.12603 D18 -2.99005 -0.00000 0.00010 -0.00009 0.00001 -2.99004 D19 0.16010 -0.00001 0.00029 -0.00027 0.00002 0.16012 D20 -0.00587 -0.00000 0.00005 -0.00008 -0.00002 -0.00589 D21 3.12695 -0.00000 -0.00004 -0.00004 -0.00008 3.12687 D22 0.00048 -0.00000 0.00005 -0.00003 0.00002 0.00050 D23 3.14096 -0.00000 -0.00005 -0.00002 -0.00007 3.14089 D24 -0.00539 -0.00000 0.00010 -0.00009 0.00001 -0.00537 D25 3.12713 -0.00000 0.00004 0.00000 0.00004 3.12717 D26 0.01924 -0.00000 -0.00000 -0.00007 -0.00007 0.01917 D27 -3.13140 0.00000 -0.00020 0.00012 -0.00008 -3.13147 D28 -0.00842 0.00000 -0.00006 0.00010 0.00004 -0.00838 D29 -3.14073 -0.00000 0.00000 0.00001 0.00001 -3.14072 D30 -0.92916 0.00000 0.00012 0.00007 0.00019 -0.92898 D31 1.23559 0.00001 0.00012 0.00010 0.00021 1.23580 D32 -3.00174 0.00001 0.00013 0.00009 0.00022 -3.00152 D33 -2.98834 -0.00001 0.00009 -0.00001 0.00008 -2.98825 D34 -0.82358 -0.00000 0.00010 0.00001 0.00011 -0.82348 D35 1.22227 -0.00000 0.00010 0.00001 0.00011 1.22238 D36 1.16716 -0.00000 0.00013 0.00005 0.00018 1.16734 D37 -2.95127 0.00000 0.00013 0.00007 0.00020 -2.95107 D38 -0.90542 0.00000 0.00014 0.00007 0.00021 -0.90521 D39 1.28593 0.00000 -0.00007 -0.00009 -0.00016 1.28577 D40 -0.80084 -0.00000 -0.00006 -0.00017 -0.00023 -0.80108 D41 -2.90058 -0.00000 -0.00007 -0.00015 -0.00022 -2.90081 D42 -2.95941 0.00000 -0.00009 -0.00005 -0.00013 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-3.12892 D61 1.05668 0.00000 -0.00001 0.00015 0.00014 1.05681 D62 -1.03894 0.00000 0.00001 0.00014 0.00015 -1.03879 D63 1.78490 0.00001 -0.00000 0.00032 0.00032 1.78522 D64 -1.34733 0.00001 0.00010 0.00028 0.00038 -1.34694 D65 -2.32925 0.00000 -0.00003 0.00032 0.00029 -2.32896 D66 0.82171 0.00000 0.00007 0.00028 0.00035 0.82206 D67 -0.24303 0.00000 -0.00003 0.00031 0.00028 -0.24275 D68 2.90792 0.00000 0.00007 0.00027 0.00035 2.90827 D69 0.00204 -0.00000 -0.00004 -0.00002 -0.00006 0.00198 D70 3.13092 -0.00000 -0.00006 -0.00006 -0.00012 3.13080 D71 -3.13286 0.00000 0.00010 0.00001 0.00011 -3.13276 D72 -0.00398 -0.00000 0.00008 -0.00003 0.00005 -0.00394 D73 -3.13393 0.00000 0.00009 0.00003 0.00012 -3.13381 D74 0.01462 0.00000 0.00011 0.00002 0.00012 0.01475 D75 0.00111 0.00000 -0.00005 0.00000 -0.00004 0.00106 D76 -3.13353 0.00000 -0.00003 -0.00001 -0.00004 -3.13357 D77 3.13318 -0.00000 -0.00007 -0.00001 -0.00008 3.13309 D78 -0.00589 -0.00000 -0.00004 -0.00002 -0.00006 -0.00595 D79 0.00408 0.00000 -0.00006 0.00003 -0.00003 0.00405 D80 -3.13498 0.00000 -0.00003 0.00002 -0.00001 -3.13499 D81 0.00144 0.00000 -0.00001 0.00003 0.00002 0.00146 D82 -3.14070 -0.00000 0.00001 -0.00002 -0.00001 -3.14071 D83 3.13591 0.00000 -0.00002 0.00004 0.00002 3.13592 D84 -0.00624 -0.00000 -0.00001 -0.00001 -0.00001 -0.00625 D85 0.00515 0.00000 -0.00013 0.00012 -0.00000 0.00514 D86 3.13708 -0.00000 -0.00029 0.00001 -0.00028 3.13681 D87 -3.13524 0.00000 -0.00002 0.00011 0.00009 -3.13515 D88 -0.00330 0.00000 -0.00018 -0.00001 -0.00018 -0.00348 D89 -3.10552 -0.00000 -0.00157 -0.00000 -0.00158 -3.10710 D90 0.03605 -0.00000 -0.00158 -0.00000 -0.00158 0.03447 D91 0.03481 -0.00000 -0.00169 0.00002 -0.00168 0.03313 D92 -3.10680 -0.00000 -0.00169 0.00001 -0.00168 -3.10848 D93 3.14074 0.00000 0.00000 0.00001 0.00001 3.14075 D94 -0.00126 0.00000 -0.00000 0.00000 0.00000 -0.00126 D95 -0.00339 0.00000 -0.00003 0.00002 -0.00001 -0.00341 D96 3.13779 0.00000 -0.00003 0.00001 -0.00002 3.13777 D97 3.13981 -0.00000 0.00003 -0.00003 -0.00001 3.13980 D98 -0.00137 -0.00000 0.00003 -0.00003 0.00000 -0.00137 D99 -0.00124 0.00000 0.00001 0.00001 0.00002 -0.00122 D100 3.14076 0.00000 0.00001 0.00001 0.00003 3.14079 D101 -3.14133 -0.00000 -0.00009 -0.00002 -0.00010 -3.14143 D102 0.00347 -0.00000 -0.00024 -0.00000 -0.00024 0.00323 D103 0.00028 -0.00000 -0.00008 -0.00001 -0.00010 0.00018 D104 -3.13810 -0.00000 -0.00024 -0.00000 -0.00024 -3.13834 D105 -3.14141 0.00000 0.00007 0.00001 0.00009 -3.14132 D106 0.00173 0.00000 0.00007 0.00001 0.00008 0.00181 D107 0.00017 0.00000 0.00007 0.00001 0.00009 0.00025 D108 -3.13988 0.00000 0.00007 0.00001 0.00007 -3.13980 D109 -0.00061 0.00000 0.00003 0.00002 0.00005 -0.00056 D110 -3.14060 0.00000 -0.00003 0.00000 -0.00002 -3.14062 D111 3.13781 0.00000 0.00018 0.00001 0.00019 3.13800 D112 -0.00218 -0.00000 0.00013 -0.00001 0.00012 -0.00207 D113 -0.00027 -0.00000 -0.00001 -0.00002 -0.00003 -0.00030 D114 -3.14150 0.00000 -0.00002 -0.00000 -0.00002 -3.14153 D115 3.13974 -0.00000 -0.00000 -0.00001 -0.00002 3.13973 D116 -0.00149 0.00000 -0.00002 0.00000 -0.00001 -0.00150 D117 0.00050 -0.00000 0.00003 -0.00003 0.00001 0.00050 D118 -3.14053 -0.00000 0.00001 -0.00005 -0.00004 -3.14057 D119 3.14050 -0.00000 0.00009 -0.00001 0.00008 3.14058 D120 -0.00052 -0.00000 0.00006 -0.00003 0.00003 -0.00049 D121 -0.00006 0.00000 -0.00005 0.00003 -0.00002 -0.00008 D122 3.14096 0.00000 -0.00002 0.00005 0.00003 3.14099 D123 3.14117 0.00000 -0.00003 0.00001 -0.00002 3.14115 D124 -0.00099 0.00000 -0.00000 0.00003 0.00003 -0.00096 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.006246 0.000006 NO RMS Displacement 0.000953 0.000004 NO Predicted change in Energy=-3.777504D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746691 -1.476192 2.592499 2 9 0 -3.556202 -1.004453 1.737385 3 9 0 -6.956857 -0.992834 -1.488730 4 8 0 -0.810590 0.372523 -1.217702 5 7 0 -2.230724 1.998784 0.845469 6 7 0 1.594415 -1.032237 0.202973 7 7 0 -2.014563 2.780720 -0.246818 8 7 0 -3.905499 3.421436 0.834389 9 7 0 8.773854 0.631782 -1.723503 10 6 0 -1.520259 -0.155196 -0.119661 11 6 0 -0.845919 -1.513208 0.242177 12 6 0 -1.405992 0.829503 1.066613 13 6 0 -2.987082 -0.391426 -0.483189 14 6 0 -0.755668 -2.419315 -0.980841 15 6 0 0.510035 -1.324058 0.857057 16 6 0 -3.938763 -0.803796 0.449074 17 6 0 -3.445201 -0.192137 -1.787292 18 6 0 2.680380 -0.903717 1.040012 19 6 0 -5.273999 -1.012128 0.146530 20 6 0 -4.774520 -0.390153 -2.144927 21 6 0 -3.365690 2.386855 1.458552 22 6 0 2.403927 -1.106752 2.373213 23 6 0 -5.668764 -0.797698 -1.166396 24 6 0 3.987421 -0.576561 0.467247 25 6 0 -3.047634 3.614126 -0.196468 26 6 0 5.137022 -0.473284 1.266247 27 6 0 4.107195 -0.358456 -0.913995 28 6 0 6.365434 -0.163116 0.710292 29 6 0 5.331808 -0.047969 -1.480973 30 6 0 6.474538 0.052801 -0.673002 31 6 0 7.737228 0.371145 -1.250253 32 1 0 -1.491428 -1.979495 0.995947 33 1 0 -0.362021 1.143550 1.158421 34 1 0 -1.722710 0.377668 2.007812 35 1 0 -0.105053 -1.970964 -1.732817 36 1 0 -1.743879 -2.574295 -1.421589 37 1 0 -0.345141 -3.393265 -0.705366 38 1 0 -1.050389 1.314193 -1.283877 39 1 0 -2.721986 0.121535 -2.532632 40 1 0 -5.977290 -1.326952 0.907217 41 1 0 -5.119647 -0.233438 -3.160178 42 1 0 -3.742428 1.894477 2.344822 43 1 0 3.075865 -1.067455 3.218795 44 1 0 -3.173605 4.394255 -0.933952 45 1 0 5.072724 -0.640180 2.337387 46 1 0 3.218963 -0.436470 -1.531554 47 1 0 7.248309 -0.086476 1.336212 48 1 0 5.415289 0.119145 -2.549846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412329 0.000000 3 F 8.731249 4.687473 0.000000 4 O 4.512261 4.262275 6.301925 0.000000 5 N 4.898220 3.401740 6.060907 2.986332 0.000000 6 N 2.574017 5.374389 8.717091 3.126614 4.922558 7 N 5.814426 4.543264 6.341004 2.862094 1.360603 8 N 6.980012 4.530552 5.847517 4.804728 2.197484 9 N 9.354505 12.910666 15.816123 9.601282 11.382840 10 C 3.773579 2.883560 5.668561 1.409898 2.464927 11 C 2.839329 3.136896 6.372628 2.385052 3.823052 12 C 3.504083 2.904605 6.376738 2.404461 1.447862 13 C 4.957583 2.372899 4.139072 2.420795 2.837342 14 C 3.989401 4.151335 6.383380 2.802406 5.003078 15 C 1.758098 4.172698 7.833703 2.987819 4.307340 16 C 5.196140 1.358809 3.591616 3.734614 3.305901 17 C 6.197041 3.618774 3.614136 2.753988 3.634078 18 C 2.545014 6.276259 9.963875 4.348899 5.708002 19 C 6.515123 2.341304 2.346585 4.868307 4.337698 20 C 7.355709 4.115095 2.357204 4.141759 4.595692 21 C 5.755053 3.408080 5.745020 4.212886 1.347078 22 C 1.712017 5.994821 10.126789 5.041433 5.784318 23 C 7.466439 3.596889 1.342073 4.997391 4.867036 24 C 3.978488 7.661762 11.125482 5.173077 6.740978 25 C 6.934448 5.032862 6.178677 4.068817 2.088613 26 C 4.694654 8.722171 12.414578 6.500729 7.782792 27 C 4.983755 8.134788 11.097117 4.981081 6.987239 28 C 6.069361 10.010076 13.528029 7.449791 8.864875 29 C 6.297324 9.501022 12.324939 6.162400 8.172724 30 C 6.768275 10.370319 13.496709 7.312456 9.048436 31 C 8.188223 11.762645 14.759182 8.547880 10.315102 32 H 2.794900 2.400777 6.084245 3.300875 4.049186 33 H 3.185728 3.892545 7.420472 2.538042 2.078801 34 H 3.142705 2.311943 6.442079 3.352005 2.058430 35 H 4.436060 4.988675 6.925571 2.501011 5.188924 36 H 4.849914 3.965859 5.447997 3.097795 5.127340 37 H 3.967768 4.688749 7.077465 3.828876 5.919012 38 H 5.103139 4.558864 6.344344 0.973974 2.529025 39 H 6.391511 4.494086 4.501742 2.333554 3.895763 40 H 6.933568 2.579700 2.609933 5.839375 5.010099 41 H 8.309732 5.198552 2.597260 4.765330 5.419769 42 H 5.619158 2.967736 5.776266 4.858354 2.131710 43 H 2.446296 6.795797 11.082503 6.071291 6.572243 44 H 7.890926 6.035600 6.606171 4.673188 3.129480 45 H 4.413452 8.657428 12.628316 6.948209 7.907610 46 H 4.919447 7.543966 10.191108 4.121925 6.424935 47 H 6.766137 10.850857 14.511669 8.466346 9.718087 48 H 7.126332 10.006522 12.467256 6.371842 8.574539 6 7 8 9 10 6 N 0.000000 7 N 5.269315 0.000000 8 N 7.105135 2.270499 0.000000 9 N 7.617388 11.099031 13.232195 0.000000 10 C 3.251844 2.979952 4.403621 10.447986 0.000000 11 C 2.487589 4.476903 5.836305 10.050120 1.558800 12 C 3.635161 2.429550 3.608266 10.557135 1.545941 13 C 4.676706 3.326285 4.137320 11.870339 1.529551 14 C 2.974608 5.400368 6.879743 10.033570 2.540170 15 C 1.299564 4.943819 6.482065 8.875545 2.538171 16 C 5.543358 4.127417 4.242895 12.976579 2.567743 17 C 5.483125 3.641108 4.488095 12.246968 2.547108 18 C 1.377124 6.105202 7.881816 6.864779 4.421593 19 C 6.868675 5.016407 4.690675 14.266802 3.859502 20 C 6.818229 4.612441 4.915255 13.593395 3.840198 21 C 6.153805 2.211099 1.323378 12.671791 3.515451 22 C 2.317500 6.442054 7.917153 7.770557 4.745431 23 C 7.394860 5.196527 4.991326 14.523877 4.326495 24 C 2.450298 6.914119 8.855335 5.400871 5.554867 25 C 6.580035 1.328282 1.354891 12.287139 4.067746 26 C 3.740728 8.001443 9.855077 4.835941 6.807446 27 C 2.831194 6.911981 9.030376 4.838758 5.686872 28 C 4.875999 8.933454 10.879177 3.515069 7.929252 29 C 4.215751 7.968300 10.135360 3.516897 6.986808 30 C 5.075455 8.926815 11.016583 2.593380 8.016622 31 C 6.466490 10.095067 12.214872 1.168970 9.341110 32 H 3.323934 4.947503 5.918099 10.935730 2.138570 33 H 3.078079 2.717705 4.224926 9.593310 2.159108 34 H 4.030955 3.308050 3.925049 11.142942 2.202515 35 H 2.741657 5.332254 7.078977 9.252533 2.811066 36 H 4.020118 5.489038 6.760978 10.999672 2.756277 37 H 3.187697 6.412124 7.841374 10.019664 3.494144 38 H 3.835550 2.038584 4.132697 9.857723 1.932688 39 H 5.238898 3.577242 4.860750 11.535570 2.709827 40 H 7.610095 5.823056 5.181198 15.111373 4.721506 41 H 7.551655 5.216738 5.548768 13.994356 4.712373 42 H 6.452524 3.238448 2.153973 13.221308 3.900368 43 H 3.360226 7.261638 8.635680 7.731804 5.753421 44 H 7.312553 2.102148 2.146876 12.550752 4.908577 45 H 4.099764 8.283135 9.968160 5.639776 7.052639 46 H 2.450036 6.276198 8.440325 5.659931 4.953058 47 H 5.843391 9.824847 11.703193 3.493571 8.888874 48 H 4.847965 8.221352 10.451568 3.496512 7.354107 11 12 13 14 15 11 C 0.000000 12 C 2.545912 0.000000 13 C 2.523714 2.528319 0.000000 14 C 1.524778 3.894843 3.056011 0.000000 15 C 1.500822 2.890138 3.859520 2.485852 0.000000 16 C 3.179899 3.076354 1.394583 3.845342 4.497659 17 C 3.552497 3.653340 1.396522 3.583891 4.890575 18 C 3.666443 4.438827 5.890900 4.264658 2.218232 19 C 4.457367 4.381738 2.451898 4.864818 5.835855 20 C 4.732169 4.811292 2.440555 4.650136 6.149034 21 C 4.799927 2.533649 3.410652 5.988499 5.399437 22 C 3.907431 4.468978 6.142776 4.791194 2.435729 23 C 5.075024 5.079896 2.797007 5.177122 6.522958 24 C 4.928402 5.605815 7.041399 5.290519 3.578117 25 C 5.597277 3.470517 4.016257 6.501596 6.176778 26 C 6.158388 6.674440 8.310734 6.600018 4.722315 27 C 5.215699 5.977398 7.107422 5.281954 4.124145 28 C 7.351564 7.842660 9.431123 7.659011 5.971182 29 C 6.578790 7.256590 8.385551 6.552158 5.508564 30 C 7.541819 8.107545 9.473945 7.647353 6.309684 31 C 8.913391 9.443328 10.778717 8.943631 7.716656 32 H 1.096484 2.811185 2.635677 2.154641 2.110626 33 H 2.851670 1.094043 3.455717 4.174374 2.634462 34 H 2.731601 1.091018 2.897452 4.205988 3.034018 35 H 2.158477 4.167957 3.516049 1.090773 2.739392 36 H 2.168030 4.229794 2.681616 1.093087 3.440269 37 H 2.164077 4.700753 4.005029 1.092244 2.730221 38 H 3.219448 2.426146 2.702039 3.757362 3.738836 39 H 3.727140 3.897131 2.129230 3.567966 4.901601 40 H 5.177639 5.056923 3.427796 5.658919 6.487520 41 H 5.610577 5.725979 3.426231 5.345267 7.001496 42 H 4.941983 2.868261 3.713967 6.212051 5.536773 43 H 4.943616 5.321407 7.135897 5.843382 3.496732 44 H 6.457516 4.453557 4.810480 7.230031 7.033920 45 H 6.338960 6.763771 8.542717 6.938740 4.845327 46 H 4.563853 5.453748 6.294132 4.475785 3.719081 47 H 8.291502 8.706815 10.400310 8.653007 6.867717 48 H 7.047176 7.753274 8.667848 6.854653 6.144212 16 17 18 19 20 16 C 0.000000 17 C 2.370456 0.000000 18 C 6.646220 6.784005 0.000000 19 C 1.384842 2.785059 8.005136 0.000000 20 C 2.756525 1.390756 8.122999 2.426336 0.000000 21 C 3.395249 4.146447 6.896230 4.112922 4.762524 22 C 6.635044 7.235926 1.376618 7.994849 8.512180 23 C 2.366999 2.386724 8.636416 1.387658 1.386827 24 C 7.929462 7.776542 1.464052 9.277202 9.144934 25 C 4.552897 4.144444 7.399319 5.145539 4.776283 26 C 9.118492 9.113600 2.504306 10.484917 10.482447 27 C 8.172743 7.604538 2.480172 9.463551 8.966664 28 C 10.327400 10.123603 3.773173 11.683965 11.502278 29 C 9.499466 8.783536 3.757358 10.773185 10.133893 30 C 10.508552 9.985132 4.271415 11.825136 11.353594 31 C 11.857360 11.209479 5.695814 13.158893 12.566776 32 H 2.769619 3.841653 4.308506 3.995641 4.813501 33 H 4.133814 4.468477 3.668994 5.458791 5.721407 34 H 2.955743 4.206479 4.686767 4.243531 5.210406 35 H 4.562923 3.784677 4.072620 5.582948 4.946991 36 H 3.384016 2.950069 5.331451 4.166667 3.805060 37 H 4.577357 4.585647 4.289285 5.539781 5.541698 38 H 3.978908 2.873601 4.923232 5.029584 4.185135 39 H 3.350725 1.084879 6.557475 3.869867 2.150590 40 H 2.153875 3.867772 8.669026 1.082764 3.411720 41 H 3.840116 2.165708 8.884328 3.400662 1.083701 42 H 3.303496 4.638606 7.126351 3.953043 5.142236 43 H 7.546249 8.267490 2.220431 8.897308 9.531883 44 H 5.433044 4.673002 8.138438 5.899836 5.188443 45 H 9.208659 9.474638 2.734218 10.582669 10.822286 46 H 7.435783 6.673544 2.668584 8.676275 8.017116 47 H 11.245095 11.140853 4.649903 12.612707 12.520343 48 H 9.866288 8.898689 4.627424 11.082017 10.210561 21 22 23 24 25 21 C 0.000000 22 C 6.806641 0.000000 23 C 4.726085 8.820016 0.000000 24 C 7.989541 2.534022 9.795898 0.000000 25 C 2.084813 7.655681 5.222574 8.215496 0.000000 26 C 8.972931 3.016035 11.080976 1.403799 9.264721 27 C 8.307209 3.777143 9.789077 1.403476 8.215097 28 C 10.087468 4.398784 12.196171 2.425892 10.183104 29 C 9.498192 4.954620 11.030578 2.425354 9.234497 30 C 10.335445 5.214774 12.183045 2.807493 10.177518 31 C 11.604977 6.614967 13.457112 4.231903 11.311085 32 H 4.774083 4.222834 4.850001 5.680276 5.927244 33 H 3.264646 3.766967 6.110216 4.728017 3.892555 34 H 2.652904 4.400699 5.198887 5.990785 4.133876 35 H 6.309293 4.888899 5.714217 4.851081 6.497106 36 H 5.961417 5.810206 4.315802 6.356606 6.441836 37 H 6.871393 4.718386 5.940579 5.299051 7.527680 38 H 3.745950 5.582793 5.079693 5.658703 3.234368 39 H 4.634175 7.200763 3.375662 7.382599 4.214487 40 H 4.573488 8.511312 2.162214 10.002607 5.849381 41 H 5.592402 9.380046 2.143616 9.808906 5.280205 42 H 1.081592 6.840019 4.825685 8.329579 3.146122 43 H 7.518267 1.080765 9.786276 2.939886 8.430804 44 H 3.128997 8.503369 5.765087 8.829081 1.080904 45 H 9.007892 2.709512 11.299597 2.163181 9.511033 46 H 7.763347 4.044845 8.902558 2.146009 7.580239 47 H 10.899051 5.058100 13.176482 3.410084 11.047624 48 H 9.915410 5.899800 11.207622 3.409642 9.453800 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.383577 2.788568 0.000000 29 C 2.786764 1.384754 2.425548 0.000000 30 C 2.413794 2.414855 1.404289 1.403141 0.000000 31 C 3.715764 3.717866 2.451732 2.452536 1.424411 32 H 6.802800 6.133533 8.069146 7.511490 8.388816 33 H 5.732822 5.150225 6.867812 6.387942 7.161172 34 H 6.951976 6.562517 8.209390 7.881562 8.630596 35 H 6.222281 4.584068 7.148727 5.772417 6.964902 36 H 7.680202 6.277153 8.724658 7.513401 8.660508 37 H 6.516722 5.392299 7.580882 6.634781 7.640972 38 H 6.926923 5.434633 7.820076 6.528918 7.654333 39 H 8.749246 7.034777 9.652916 8.123935 9.382911 40 H 11.152829 10.293281 12.399038 11.629057 12.627306 41 H 11.173631 9.497135 12.119924 10.587117 11.861413 42 H 9.252797 8.792734 10.443862 10.037508 10.811357 43 H 2.900664 4.318133 4.234582 5.311916 5.286969 44 H 9.879289 8.694752 10.698899 9.611173 10.583147 45 H 1.085969 3.403396 2.132165 3.872687 3.392307 46 H 3.392344 1.084629 3.873096 2.148861 3.402244 47 H 2.147568 3.873501 1.084951 3.407490 2.157559 48 H 3.871818 2.148306 3.407484 1.085074 2.156143 31 32 33 34 35 31 C 0.000000 32 H 9.784632 0.000000 33 H 8.485055 3.324961 0.000000 34 H 10.005272 2.575574 1.777503 0.000000 35 H 8.198763 3.060762 4.257404 4.703743 0.000000 36 H 9.929570 2.502399 4.731633 4.524967 1.773872 37 H 8.932658 2.491423 4.904760 4.845510 1.770942 38 H 8.838138 4.029950 2.543185 3.487738 3.447820 39 H 10.540492 4.287129 4.498647 4.656157 3.444792 40 H 13.986645 4.533944 6.139848 4.713649 6.470526 41 H 13.012016 5.786715 6.571255 6.214560 5.495681 42 H 12.125494 4.679116 3.660409 2.548243 6.693226 43 H 6.615910 5.160720 4.577416 5.155694 5.954245 44 H 11.633218 6.868691 4.780179 5.185753 7.111274 45 H 4.581869 6.832373 5.840215 6.879140 6.719146 46 H 4.598488 5.563899 4.749302 6.132705 3.666642 47 H 2.671752 8.948872 7.711141 9.008089 8.187929 48 H 2.672798 8.042368 6.941034 8.472905 5.959049 36 37 38 39 40 36 H 0.000000 37 H 1.772048 0.000000 38 H 3.952244 4.795019 0.000000 39 H 3.075485 4.619752 2.403344 0.000000 40 H 4.990088 6.212180 6.004240 4.952543 0.000000 41 H 4.460730 6.229487 4.740731 2.503716 4.298259 42 H 6.176567 6.986088 4.555355 5.289063 4.175994 43 H 6.858109 5.701904 6.555324 8.252738 9.347211 44 H 7.130399 8.288421 3.757297 4.584308 6.631950 45 H 8.021021 6.796402 7.377374 9.222516 11.163327 46 H 5.404830 4.704047 4.620988 6.050488 9.555712 47 H 9.729037 8.530146 8.814484 10.696636 13.290572 48 H 7.731835 6.994404 6.695955 8.137294 11.993054 41 42 43 44 45 41 H 0.000000 42 H 6.060510 0.000000 43 H 10.418891 7.485051 0.000000 44 H 5.491694 4.162067 9.280703 0.000000 45 H 11.587626 9.172320 2.224161 10.200448 0.000000 46 H 8.498591 8.301841 4.794208 8.034797 4.294954 47 H 13.160755 11.213286 4.681424 11.569222 2.458070 48 H 10.558489 10.534389 6.337045 9.729172 4.957718 46 47 48 46 H 0.000000 47 H 4.958045 0.000000 48 H 2.483843 4.301592 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932834 0.0608459 0.0595564 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6176695058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= 0.000018 -0.000063 0.000039 Rot= 1.000000 -0.000039 -0.000003 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1602 1000. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 557. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1383 243. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990378 A.U. after 7 cycles NFock= 7 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 -0.000009708 -0.000015085 -0.000014344 2 9 -0.000000373 -0.000005705 -0.000007207 3 9 -0.000015220 0.000000579 -0.000007143 4 8 -0.000006607 0.000014768 -0.000009170 5 7 -0.000023051 0.000007324 0.000011787 6 7 0.000001260 -0.000002236 0.000010521 7 7 -0.000004673 -0.000014292 -0.000005327 8 7 0.000000893 0.000008442 0.000001550 9 7 -0.000013966 0.000011717 0.000010827 10 6 0.000015992 -0.000007395 0.000008290 11 6 0.000002043 0.000022360 -0.000004549 12 6 0.000007691 0.000003781 -0.000001341 13 6 -0.000012506 0.000002741 -0.000012255 14 6 0.000004014 -0.000002135 -0.000001935 15 6 0.000010710 0.000002585 -0.000002689 16 6 0.000006691 -0.000000393 0.000005312 17 6 0.000014660 0.000000131 0.000017580 18 6 -0.000002693 0.000000027 -0.000005260 19 6 -0.000011188 0.000002142 -0.000015359 20 6 -0.000017400 -0.000002314 -0.000004251 21 6 0.000033873 -0.000010164 -0.000002659 22 6 -0.000003706 -0.000002089 0.000004955 23 6 0.000027131 0.000006549 -0.000000897 24 6 0.000001944 -0.000001263 -0.000006731 25 6 0.000000735 0.000002177 0.000009629 26 6 0.000000410 -0.000000452 -0.000011039 27 6 -0.000005349 -0.000002403 0.000012559 28 6 -0.000015214 -0.000001329 -0.000006437 29 6 0.000007859 0.000003896 0.000016830 30 6 -0.000005220 0.000009726 0.000005020 31 6 0.000029295 -0.000014068 -0.000007678 32 1 -0.000006353 -0.000009584 0.000006219 33 1 -0.000002417 -0.000002059 0.000005585 34 1 -0.000003033 -0.000007769 0.000001119 35 1 -0.000001644 0.000003692 -0.000000465 36 1 -0.000003203 0.000004153 -0.000007586 37 1 -0.000001401 -0.000001701 -0.000006519 38 1 0.000003215 -0.000000291 0.000002362 39 1 0.000002313 0.000005016 -0.000001460 40 1 0.000003008 -0.000001867 -0.000003389 41 1 0.000003200 0.000006423 -0.000000323 42 1 -0.000010802 -0.000016201 -0.000000787 43 1 0.000001104 -0.000003423 -0.000001732 44 1 -0.000002228 0.000005562 0.000006671 45 1 -0.000002026 -0.000005884 0.000007625 46 1 -0.000002503 0.000002433 -0.000000178 47 1 0.000002711 -0.000001415 0.000003085 48 1 0.000001735 0.000005287 0.000001183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033873 RMS 0.000008844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026114 RMS 0.000004656 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= -2.88D-08 DEPred=-3.78D-08 R= 7.62D-01 Trust test= 7.62D-01 RLast= 3.88D-03 DXMaxT set to 2.47D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00075 0.00338 0.00466 0.00499 0.00799 Eigenvalues --- 0.00968 0.01109 0.01286 0.01505 0.01537 Eigenvalues --- 0.01720 0.01800 0.01805 0.01987 0.02033 Eigenvalues --- 0.02042 0.02117 0.02126 0.02142 0.02157 Eigenvalues --- 0.02171 0.02172 0.02197 0.02207 0.02213 Eigenvalues --- 0.02234 0.02241 0.02258 0.02266 0.02272 Eigenvalues --- 0.02351 0.02452 0.02504 0.02758 0.02826 Eigenvalues --- 0.03495 0.03971 0.04894 0.05034 0.05226 Eigenvalues --- 0.05451 0.05642 0.05700 0.05857 0.06273 Eigenvalues --- 0.06979 0.07511 0.08096 0.09346 0.12306 Eigenvalues --- 0.14565 0.15927 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16007 0.16015 Eigenvalues --- 0.16034 0.16117 0.16130 0.16324 0.16942 Eigenvalues --- 0.17247 0.19109 0.20093 0.21936 0.22337 Eigenvalues --- 0.22662 0.23276 0.23546 0.23637 0.23944 Eigenvalues --- 0.24198 0.24426 0.24676 0.24958 0.25001 Eigenvalues --- 0.25077 0.25331 0.25759 0.25972 0.27496 Eigenvalues --- 0.28047 0.28497 0.29442 0.29719 0.30580 Eigenvalues --- 0.32093 0.32929 0.33355 0.33967 0.34330 Eigenvalues --- 0.34498 0.34535 0.34682 0.34859 0.35322 Eigenvalues --- 0.35344 0.35376 0.35457 0.35493 0.35568 Eigenvalues --- 0.35673 0.35849 0.35916 0.36266 0.36480 Eigenvalues --- 0.36593 0.40571 0.41435 0.42015 0.42224 Eigenvalues --- 0.42934 0.43561 0.45008 0.45459 0.46025 Eigenvalues --- 0.46713 0.46882 0.47048 0.47493 0.47793 Eigenvalues --- 0.48124 0.48274 0.48889 0.50880 0.51740 Eigenvalues --- 0.52759 0.53244 0.55343 0.55992 0.59915 Eigenvalues --- 0.61713 0.65462 1.23023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.34314015D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.41837 -0.50496 0.08659 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050776 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32232 -0.00001 0.00003 -0.00000 0.00003 3.32235 R2 3.23524 0.00000 -0.00001 0.00000 -0.00001 3.23523 R3 2.56778 -0.00000 0.00000 -0.00000 0.00000 2.56778 R4 2.53615 0.00002 0.00000 0.00002 0.00002 2.53617 R5 2.66432 0.00001 -0.00002 0.00000 -0.00002 2.66430 R6 1.84054 -0.00000 0.00000 -0.00000 -0.00000 1.84054 R7 2.57117 0.00000 0.00000 -0.00000 -0.00000 2.57117 R8 2.73606 -0.00000 0.00000 -0.00000 0.00000 2.73607 R9 2.54561 -0.00003 -0.00000 -0.00003 -0.00003 2.54558 R10 2.45582 -0.00001 -0.00001 -0.00001 -0.00002 2.45580 R11 2.60239 -0.00001 0.00001 -0.00001 0.00000 2.60239 R12 2.51009 0.00000 -0.00001 0.00000 -0.00001 2.51008 R13 2.50082 0.00001 -0.00000 0.00001 0.00001 2.50083 R14 2.56037 -0.00000 0.00001 -0.00000 0.00000 2.56038 R15 2.20903 -0.00001 -0.00000 -0.00000 -0.00000 2.20903 R16 2.94570 -0.00001 0.00001 -0.00002 -0.00001 2.94569 R17 2.92141 -0.00001 0.00000 -0.00002 -0.00002 2.92138 R18 2.89043 0.00000 0.00001 0.00001 0.00002 2.89045 R19 2.88141 0.00000 0.00000 0.00000 0.00000 2.88142 R20 2.83614 -0.00000 -0.00001 -0.00001 -0.00003 2.83612 R21 2.07205 0.00001 -0.00000 0.00001 0.00001 2.07206 R22 2.06744 -0.00000 0.00000 -0.00000 -0.00000 2.06744 R23 2.06173 0.00000 0.00000 0.00001 0.00001 2.06173 R24 2.63538 -0.00000 -0.00000 -0.00001 -0.00001 2.63537 R25 2.63904 -0.00002 0.00000 -0.00001 -0.00001 2.63903 R26 2.06126 -0.00000 -0.00000 -0.00000 -0.00000 2.06126 R27 2.06563 0.00000 0.00000 0.00001 0.00001 2.06565 R28 2.06404 0.00000 0.00000 0.00000 0.00001 2.06405 R29 2.61697 0.00001 0.00000 0.00001 0.00001 2.61699 R30 2.62815 0.00001 -0.00000 0.00001 0.00001 2.62815 R31 2.05012 0.00000 -0.00000 0.00000 -0.00000 2.05012 R32 2.60143 0.00000 -0.00000 0.00000 0.00000 2.60143 R33 2.76666 -0.00000 -0.00000 -0.00000 -0.00001 2.76665 R34 2.62229 -0.00001 -0.00000 -0.00001 -0.00001 2.62228 R35 2.04613 -0.00000 -0.00000 -0.00000 -0.00000 2.04613 R36 2.62072 -0.00001 0.00000 -0.00001 -0.00001 2.62072 R37 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04789 R38 2.04391 0.00001 0.00000 0.00001 0.00001 2.04392 R39 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R40 2.65279 -0.00001 -0.00000 -0.00000 -0.00001 2.65279 R41 2.65219 -0.00001 -0.00000 -0.00001 -0.00001 2.65217 R42 2.04261 0.00000 -0.00000 0.00000 0.00000 2.04261 R43 2.61458 -0.00000 0.00000 -0.00000 -0.00000 2.61458 R44 2.05218 0.00001 0.00000 0.00001 0.00001 2.05219 R45 2.61681 0.00001 0.00000 0.00001 0.00001 2.61681 R46 2.04965 0.00000 0.00000 0.00000 0.00001 2.04966 R47 2.65372 -0.00001 -0.00000 -0.00001 -0.00001 2.65371 R48 2.05026 0.00000 -0.00000 0.00000 0.00000 2.05026 R49 2.65155 -0.00001 0.00000 -0.00001 -0.00001 2.65155 R50 2.05049 0.00000 -0.00000 0.00000 0.00000 2.05049 R51 2.69175 0.00001 0.00000 0.00001 0.00002 2.69176 A1 1.55599 -0.00000 -0.00000 -0.00001 -0.00001 1.55598 A2 1.86593 0.00000 0.00002 0.00002 0.00004 1.86597 A3 2.09006 -0.00000 -0.00001 -0.00000 -0.00001 2.09005 A4 1.91098 0.00001 -0.00000 0.00000 -0.00000 1.91098 A5 2.26929 -0.00000 0.00001 0.00001 0.00002 2.26932 A6 1.95308 0.00000 0.00001 -0.00000 0.00000 1.95308 A7 1.77889 -0.00000 0.00000 -0.00001 -0.00000 1.77888 A8 1.78417 -0.00000 -0.00000 -0.00002 -0.00002 1.78415 A9 1.86410 0.00001 -0.00001 0.00004 0.00003 1.86413 A10 1.89864 -0.00000 0.00004 0.00006 0.00010 1.89874 A11 1.93415 -0.00000 -0.00000 -0.00001 -0.00002 1.93414 A12 1.92284 0.00000 -0.00001 -0.00002 -0.00003 1.92281 A13 1.91291 -0.00000 -0.00000 -0.00002 -0.00002 1.91289 A14 1.93011 0.00000 -0.00002 -0.00004 -0.00007 1.93004 A15 1.93599 -0.00000 -0.00002 -0.00002 -0.00003 1.93595 A16 1.95643 0.00000 -0.00000 0.00002 0.00002 1.95645 A17 1.84978 0.00000 0.00001 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0.00000 -0.00001 0.00002 0.00001 3.13974 D116 -0.00150 -0.00000 -0.00000 -0.00000 -0.00001 -0.00151 D117 0.00050 0.00000 -0.00000 0.00002 0.00002 0.00053 D118 -3.14057 0.00000 -0.00002 0.00004 0.00003 -3.14054 D119 3.14058 0.00000 0.00003 -0.00000 0.00003 3.14061 D120 -0.00049 0.00000 0.00001 0.00002 0.00003 -0.00046 D121 -0.00008 -0.00000 -0.00000 -0.00002 -0.00003 -0.00011 D122 3.14099 -0.00000 0.00001 -0.00005 -0.00003 3.14096 D123 3.14115 -0.00000 -0.00001 -0.00000 -0.00001 3.14114 D124 -0.00096 -0.00000 0.00001 -0.00003 -0.00001 -0.00098 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002681 0.000006 NO RMS Displacement 0.000508 0.000004 NO Predicted change in Energy=-2.164461D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746694 -1.477261 2.592335 2 9 0 -3.556039 -1.004678 1.737445 3 9 0 -6.957097 -0.992374 -1.488248 4 8 0 -0.810613 0.372057 -1.217989 5 7 0 -2.230312 1.998715 0.845163 6 7 0 1.594317 -1.032358 0.202943 7 7 0 -2.013816 2.780662 -0.247050 8 7 0 -3.904663 3.421866 0.834031 9 7 0 8.773439 0.633200 -1.723307 10 6 0 -1.520202 -0.155458 -0.119810 11 6 0 -0.846008 -1.513505 0.242134 12 6 0 -1.405812 0.829287 1.066400 13 6 0 -2.987099 -0.391573 -0.483162 14 6 0 -0.755978 -2.419726 -0.980817 15 6 0 0.509980 -1.324478 0.856944 16 6 0 -3.938717 -0.803877 0.449191 17 6 0 -3.445359 -0.192146 -1.787187 18 6 0 2.680278 -0.903968 1.040007 19 6 0 -5.274025 -1.012007 0.146796 20 6 0 -4.774750 -0.389963 -2.144677 21 6 0 -3.365256 2.387018 1.458104 22 6 0 2.403849 -1.107418 2.373152 23 6 0 -5.668927 -0.797438 -1.166058 24 6 0 3.987270 -0.576520 0.467304 25 6 0 -3.046588 3.614432 -0.196677 26 6 0 5.136795 -0.472872 1.266360 27 6 0 4.107078 -0.358509 -0.913943 28 6 0 6.365166 -0.162469 0.710446 29 6 0 5.331655 -0.047783 -1.480876 30 6 0 6.474318 0.053325 -0.672858 31 6 0 7.736982 0.371880 -1.250071 32 1 0 -1.491531 -1.979670 0.995975 33 1 0 -0.361799 1.143147 1.158368 34 1 0 -1.722751 0.377494 2.007549 35 1 0 -0.105210 -1.971623 -1.732806 36 1 0 -1.744228 -2.574411 -1.421595 37 1 0 -0.345780 -3.393799 -0.705274 38 1 0 -1.049999 1.313841 -1.284039 39 1 0 -2.722199 0.121488 -2.532597 40 1 0 -5.977245 -1.326794 0.907564 41 1 0 -5.119983 -0.233120 -3.159870 42 1 0 -3.742322 1.894573 2.344202 43 1 0 3.075809 -1.068333 3.218727 44 1 0 -3.172238 4.394695 -0.934075 45 1 0 5.072470 -0.639636 2.337524 46 1 0 3.218903 -0.436793 -1.531555 47 1 0 7.247982 -0.085545 1.336417 48 1 0 5.415160 0.119244 -2.549761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412219 0.000000 3 F 8.731246 4.687478 0.000000 4 O 4.512622 4.262318 6.301902 0.000000 5 N 4.898732 3.402072 6.060851 2.986329 0.000000 6 N 2.574024 5.374163 8.717133 3.126519 4.922158 7 N 5.814845 4.543729 6.341325 2.862132 1.360603 8 N 6.980559 4.531224 5.847722 4.804713 2.197484 9 N 9.354542 12.910286 15.816053 9.600917 11.381749 10 C 3.773819 2.883609 5.668587 1.409889 2.464932 11 C 2.839270 3.136739 6.372693 2.385069 3.823039 12 C 3.504557 2.904686 6.376632 2.404528 1.447864 13 C 4.957682 2.372907 4.139087 2.420783 2.837367 14 C 3.989195 4.151103 6.383471 2.802372 5.003048 15 C 1.758112 4.172537 7.833738 2.987900 4.307314 16 C 5.196113 1.358810 3.591631 3.734614 3.306050 17 C 6.197180 3.618770 3.614143 2.753942 3.633935 18 C 2.545022 6.276003 9.963879 4.348921 5.707664 19 C 6.515073 2.341302 2.346590 4.868297 4.337782 20 C 7.355803 4.115095 2.357209 4.141715 4.595551 21 C 5.755628 3.408523 5.744789 4.212806 1.347061 22 C 1.712013 5.994576 10.126744 5.041618 5.784312 23 C 7.466450 3.596885 1.342083 4.997362 4.866986 24 C 3.978495 7.661467 11.125479 5.172977 6.740396 25 C 6.934905 5.033542 6.179231 4.068864 2.088607 26 C 4.694677 8.721817 12.414506 6.500582 7.782057 27 C 4.983751 8.134540 11.097188 4.980949 6.986664 28 C 6.069383 10.009712 13.527959 7.449589 8.864034 29 C 6.297327 9.500755 12.325004 6.162210 8.172023 30 C 6.768298 10.370005 13.496713 7.312249 9.047625 31 C 8.188256 11.762334 14.759197 8.547656 10.314240 32 H 2.794715 2.400537 6.084285 3.300895 4.049209 33 H 3.186150 3.892512 7.420443 2.538324 2.078806 34 H 3.143285 2.311774 6.441701 3.352033 2.058426 35 H 4.435874 4.988572 6.925828 2.501093 5.188986 36 H 4.849749 3.965634 5.448054 3.097542 5.127178 37 H 3.967473 4.688340 7.077387 3.828919 5.918997 38 H 5.103394 4.559072 6.344615 0.973973 2.528971 39 H 6.391724 4.494085 4.501745 2.333482 3.895535 40 H 6.933430 2.579671 2.609954 5.839362 5.010231 41 H 8.309853 5.198550 2.597263 4.765271 5.419555 42 H 5.619795 2.967914 5.775545 4.858207 2.131698 43 H 2.446297 6.795561 11.082445 6.071528 6.572329 44 H 7.891353 6.036353 6.607025 4.673275 3.129478 45 H 4.413489 8.657050 12.628200 6.948084 7.906875 46 H 4.919437 7.543785 10.191247 4.121840 6.424518 47 H 6.766162 10.850460 14.511559 8.466130 9.717177 48 H 7.126329 10.006286 12.467367 6.371639 8.573865 6 7 8 9 10 6 N 0.000000 7 N 5.268799 0.000000 8 N 7.104729 2.270503 0.000000 9 N 7.617369 11.097559 13.230681 0.000000 10 C 3.251670 2.980041 4.403716 10.447595 0.000000 11 C 2.487614 4.476935 5.836403 10.050127 1.558792 12 C 3.634839 2.429545 3.608285 10.556424 1.545930 13 C 4.676614 3.326575 4.137540 11.870063 1.529562 14 C 2.974889 5.400427 6.879833 10.034014 2.540135 15 C 1.299553 4.943736 6.482082 8.875526 2.538168 16 C 5.543222 4.127822 4.243367 12.976281 2.567766 17 C 5.483148 3.641281 4.488077 12.246809 2.547101 18 C 1.377124 6.104714 7.881416 6.864794 4.421479 19 C 6.868602 5.016813 4.691127 14.266578 3.859526 20 C 6.818285 4.612657 4.915261 13.593302 3.840204 21 C 6.153448 2.211084 1.323381 12.670642 3.515425 22 C 2.317495 6.441925 7.917110 7.770612 4.745447 23 C 7.394868 5.196846 4.991544 14.523746 4.326510 24 C 2.450285 6.913321 8.854614 5.400891 5.554659 25 C 6.579540 1.328280 1.354893 12.285414 4.067902 26 C 3.740726 8.000446 9.854129 4.835978 6.807190 27 C 2.831161 6.911186 9.029654 4.838749 5.686665 28 C 4.875988 8.932310 10.878057 3.515114 7.928959 29 C 4.215724 7.967332 10.134438 3.516872 6.986562 30 C 5.075445 8.925700 11.015491 2.593387 8.016347 31 C 6.466488 10.093877 12.213673 1.168967 9.340827 32 H 3.323968 4.947591 5.918279 10.935777 2.138586 33 H 3.077670 2.717686 4.224884 9.592533 2.159168 34 H 4.030785 3.308044 3.925059 11.142472 2.202435 35 H 2.741849 5.332398 7.079140 9.252870 2.811124 36 H 4.020315 5.488993 6.760967 11.000051 2.756115 37 H 3.188297 6.412198 7.841454 10.020642 3.494122 38 H 3.835123 2.038592 4.132687 9.856783 1.932708 39 H 5.238974 3.577253 4.860546 11.535446 2.709804 40 H 7.609976 5.823495 5.181773 15.111113 4.721520 41 H 7.551763 5.216865 5.548620 13.994335 4.712369 42 H 6.452258 3.238436 2.153972 13.220438 3.900230 43 H 3.360218 7.261588 8.635720 7.731876 5.753476 44 H 7.312029 2.102153 2.146868 12.548743 4.908782 45 H 4.099782 8.282145 9.967207 5.639825 7.052393 46 H 2.449992 6.275613 8.439813 5.659905 4.952908 47 H 5.843384 9.823615 11.701958 3.493641 8.888562 48 H 4.847928 8.220421 10.450669 3.496458 7.353868 11 12 13 14 15 11 C 0.000000 12 C 2.545873 0.000000 13 C 2.523699 2.528262 0.000000 14 C 1.524779 3.894800 3.055973 0.000000 15 C 1.500808 2.890127 3.859502 2.485877 0.000000 16 C 3.179827 3.076325 1.394580 3.845221 4.497577 17 C 3.552571 3.653223 1.396516 3.584009 4.890635 18 C 3.666446 4.438581 5.890820 4.264869 2.218228 19 C 4.457345 4.381678 2.451901 4.864765 5.835809 20 C 4.732254 4.811167 2.440560 4.650273 6.149099 21 C 4.799924 2.533649 3.410583 5.988443 5.399449 22 C 3.907392 4.468998 6.142742 4.791218 2.435722 23 C 5.075067 5.079788 2.797012 5.177181 6.522975 24 C 4.928408 5.605403 7.041265 5.290828 3.578100 25 C 5.597396 3.470525 4.016676 6.501756 6.176741 26 C 6.158399 6.673928 8.310541 6.600365 4.722316 27 C 5.215705 5.977004 7.107321 5.282272 4.124106 28 C 7.351573 7.842090 9.430909 7.659390 5.971174 29 C 6.578801 7.256124 8.385422 6.552515 5.508530 30 C 7.541839 8.107009 9.473771 7.647745 6.309673 31 C 8.913421 9.442773 10.778540 8.944045 7.716651 32 H 1.096489 2.811146 2.635644 2.154622 2.110605 33 H 2.851620 1.094043 3.455746 4.174393 2.634393 34 H 2.731528 1.091021 2.897185 4.205879 3.034087 35 H 2.158481 4.167999 3.516170 1.090771 2.739354 36 H 2.168021 4.229634 2.681449 1.093092 3.440280 37 H 2.164097 4.700739 4.004905 1.092247 2.730373 38 H 3.219425 2.426100 2.702258 3.757381 3.738726 39 H 3.727254 3.897003 2.129222 3.568167 4.901713 40 H 5.177572 5.056868 3.427788 5.658809 6.487423 41 H 5.610694 5.725831 3.426233 5.345471 7.001596 42 H 4.941894 2.868255 3.713598 6.211858 5.536813 43 H 4.943575 5.321503 7.135884 5.843374 3.496728 44 H 6.457681 4.453572 4.811025 7.230273 7.033877 45 H 6.338981 6.763256 8.542509 6.939086 4.845353 46 H 4.563856 5.453469 6.294095 4.476049 3.719029 47 H 8.291513 8.706204 10.400067 8.653401 6.867716 48 H 7.047182 7.752835 8.667741 6.854991 6.144165 16 17 18 19 20 16 C 0.000000 17 C 2.370444 0.000000 18 C 6.646065 6.784037 0.000000 19 C 1.384849 2.785046 8.005026 0.000000 20 C 2.756524 1.390759 8.123045 2.426327 0.000000 21 C 3.395375 4.146133 6.895932 4.112943 4.762176 22 C 6.634901 7.235978 1.376620 7.994718 8.512215 23 C 2.367002 2.386720 8.636394 1.387651 1.386824 24 C 7.929268 7.776532 1.464048 9.277066 9.144957 25 C 4.553514 4.144728 7.398805 5.146201 4.776654 26 C 9.118237 9.113524 2.504307 10.484716 10.482403 27 C 8.172595 7.604573 2.480162 9.463473 8.966748 28 C 10.327132 10.123510 3.773172 11.683757 11.502226 29 C 9.499297 8.783544 3.757353 10.773091 10.133960 30 C 10.508335 9.985088 4.271423 11.824988 11.353603 31 C 11.857144 11.209433 5.695832 13.158750 12.566789 32 H 2.769509 3.841702 4.308488 3.995590 4.813563 33 H 4.133785 4.468517 3.668641 5.458748 5.721422 34 H 2.955440 4.206173 4.686677 4.243190 5.210055 35 H 4.562951 3.784983 4.072754 5.583047 4.947312 36 H 3.383846 2.950033 5.331615 4.166584 3.805093 37 H 4.577082 4.585685 4.289789 5.539545 5.541723 38 H 3.979134 2.873831 4.922888 5.029837 4.185382 39 H 3.350712 1.084879 6.557577 3.869854 2.150588 40 H 2.153867 3.867758 8.668854 1.082763 3.411718 41 H 3.840114 2.165711 8.884429 3.400653 1.083699 42 H 3.303221 4.637991 7.126187 3.952583 5.141502 43 H 7.546115 8.267558 2.220423 8.897172 9.531924 44 H 5.433790 4.673490 8.137861 5.900697 5.189081 45 H 9.208381 9.474540 2.734228 10.582434 10.822209 46 H 7.435700 6.673649 2.668576 8.676265 8.017269 47 H 11.244795 11.140728 4.649902 12.612462 12.520255 48 H 9.866149 8.898724 4.627416 11.081960 10.210664 21 22 23 24 25 21 C 0.000000 22 C 6.806685 0.000000 23 C 4.725874 8.819966 0.000000 24 C 7.988984 2.534035 9.795857 0.000000 25 C 2.084801 7.655531 5.223117 8.214627 0.000000 26 C 8.972213 3.016063 11.080868 1.403796 9.263600 27 C 8.306641 3.777148 9.789101 1.403469 8.214236 28 C 10.086623 4.398813 12.196058 2.425891 10.181795 29 C 9.497479 4.954636 11.030589 2.425354 9.233415 30 C 10.334619 5.214809 12.182999 2.807505 10.176242 31 C 11.604080 6.615012 13.457071 4.231924 11.309694 32 H 4.774135 4.222727 4.850020 5.680280 5.927444 33 H 3.264630 3.766902 6.110191 4.727497 3.892491 34 H 2.652904 4.400846 5.198515 5.990561 4.133876 35 H 6.309323 4.888877 5.714443 4.851307 6.497338 36 H 5.961222 5.810225 4.315808 6.356852 6.441921 37 H 6.871337 4.718549 5.940480 5.299747 7.527837 38 H 3.745861 5.582706 5.079952 5.658157 3.234416 39 H 4.633771 7.200899 3.375657 7.382655 4.214546 40 H 4.573618 8.511099 2.162218 10.002414 5.850112 41 H 5.591947 9.380127 2.143614 9.808994 5.280448 42 H 1.081596 6.840190 4.825003 8.329203 3.146113 43 H 7.518414 1.080766 9.786222 2.939893 8.430719 44 H 3.128984 8.503161 5.765893 8.828102 1.080905 45 H 9.007177 2.709545 11.299452 2.163184 9.509910 46 H 7.762932 4.044847 8.902650 2.146007 7.579624 47 H 10.898128 5.058129 13.176331 3.410082 11.046193 48 H 9.914710 5.899811 11.207673 3.409639 9.452752 26 27 28 29 30 26 C 0.000000 27 C 2.413943 0.000000 28 C 1.383577 2.788554 0.000000 29 C 2.786751 1.384758 2.425529 0.000000 30 C 2.413798 2.414862 1.404283 1.403138 0.000000 31 C 3.715778 3.717884 2.451741 2.452547 1.424420 32 H 6.802812 6.133545 8.069165 7.511515 8.388852 33 H 5.732165 5.149787 6.867119 6.387437 7.160559 34 H 6.951679 6.562295 8.209045 7.881282 8.630273 35 H 6.222529 4.584325 7.149005 5.772706 6.965206 36 H 7.680498 6.277397 8.724983 7.513686 8.660838 37 H 6.517498 5.393002 7.581724 6.635559 7.641823 38 H 6.926276 5.434074 7.819343 6.528267 7.653613 39 H 8.749236 7.034875 9.652883 8.123998 9.382921 40 H 11.152569 10.293154 12.398774 11.628918 12.627110 41 H 11.173652 9.497293 12.119941 10.587262 11.861497 42 H 9.252311 8.792324 10.443270 10.036983 10.810762 43 H 2.900685 4.318139 4.234611 5.311933 5.287004 44 H 9.878014 8.693779 10.697395 9.609933 10.581672 45 H 1.085974 3.403388 2.132166 3.872679 3.392311 46 H 3.392335 1.084632 3.873085 2.148864 3.402250 47 H 2.147566 3.873488 1.084952 3.407473 2.157551 48 H 3.871805 2.148308 3.407466 1.085074 2.156137 31 32 33 34 35 31 C 0.000000 32 H 9.784681 0.000000 33 H 8.484438 3.324853 0.000000 34 H 10.004932 2.575454 1.777504 0.000000 35 H 8.199087 3.060751 4.257525 4.703727 0.000000 36 H 9.929925 2.502442 4.731549 4.524735 1.773862 37 H 8.933543 2.491336 4.904823 4.845421 1.770954 38 H 8.837391 4.029966 2.543247 3.487677 3.447940 39 H 10.540496 4.287217 4.498721 4.655895 3.445202 40 H 13.986455 4.533839 6.139767 4.713310 6.470561 41 H 13.012107 5.786808 6.571271 6.214199 5.496077 42 H 12.124843 4.679053 3.660434 2.548241 6.693135 43 H 6.615958 5.160597 4.577431 5.155923 5.954199 44 H 11.631594 6.868945 4.780110 5.185757 7.111585 45 H 4.581880 6.832391 5.839521 6.878842 6.719386 46 H 4.598502 5.563908 4.749034 6.132557 3.666870 47 H 2.671755 8.948894 7.710393 9.007711 8.188214 48 H 2.672803 8.042392 6.940595 8.472635 5.959331 36 37 38 39 40 36 H 0.000000 37 H 1.772052 0.000000 38 H 3.952136 4.795077 0.000000 39 H 3.075488 4.619926 2.403509 0.000000 40 H 4.989986 6.211856 6.004484 4.952529 0.000000 41 H 4.460826 6.229603 4.740950 2.503715 4.298260 42 H 6.176198 6.985891 4.555215 5.288444 4.175646 43 H 6.858106 5.702004 6.555299 8.252896 9.346982 44 H 7.130592 8.288658 3.757398 4.584551 6.632883 45 H 8.021328 6.797166 7.376748 9.222486 11.163028 46 H 5.405014 4.704635 4.620552 6.050658 9.555655 47 H 9.729384 8.531018 8.813714 10.696571 13.290269 48 H 7.732101 6.995144 6.695326 8.137378 11.992957 41 42 43 44 45 41 H 0.000000 42 H 6.059690 0.000000 43 H 10.418978 7.485353 0.000000 44 H 5.492227 4.162056 9.280546 0.000000 45 H 11.587610 9.171849 2.224175 10.199170 0.000000 46 H 8.498819 8.301531 4.794215 8.034111 4.294953 47 H 13.160735 11.212639 4.681451 11.567570 2.458065 48 H 10.558676 10.533857 6.337062 9.727966 4.957710 46 47 48 46 H 0.000000 47 H 4.958035 0.000000 48 H 2.483841 4.301576 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932565 0.0608515 0.0595573 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6186681328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= 0.000031 -0.000021 -0.000001 Rot= 1.000000 -0.000025 -0.000001 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1522. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1351 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1522. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2700 1490. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990380 A.U. after 7 cycles NFock= 7 Conv=0.39D-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 -0.000011337 0.000000723 -0.000016228 2 9 -0.000001918 -0.000005047 -0.000005816 3 9 -0.000008032 0.000001581 -0.000004698 4 8 0.000001413 0.000018606 -0.000002782 5 7 -0.000018822 -0.000003885 -0.000003332 6 7 0.000002246 0.000003396 0.000004391 7 7 0.000010115 0.000001754 0.000005346 8 7 0.000005377 0.000003073 -0.000000831 9 7 -0.000004434 -0.000007135 0.000009125 10 6 0.000005922 -0.000011338 0.000012974 11 6 -0.000002419 0.000013233 -0.000013443 12 6 0.000000079 -0.000000542 0.000001247 13 6 -0.000009945 0.000005640 -0.000012004 14 6 0.000003024 -0.000005014 -0.000004173 15 6 0.000008083 -0.000008755 0.000010341 16 6 0.000000250 -0.000002431 0.000004408 17 6 0.000010278 0.000001790 0.000010209 18 6 -0.000007609 0.000002166 -0.000003932 19 6 -0.000003609 0.000001336 -0.000008384 20 6 -0.000013564 -0.000000459 -0.000002543 21 6 0.000024172 -0.000005883 0.000014875 22 6 0.000004229 -0.000011392 0.000004280 23 6 0.000017317 0.000004748 -0.000006526 24 6 0.000002669 -0.000000195 -0.000003101 25 6 -0.000010471 -0.000001425 -0.000001076 26 6 0.000001726 0.000000121 -0.000005248 27 6 -0.000003829 0.000001227 0.000004575 28 6 -0.000011092 -0.000004045 -0.000000702 29 6 0.000005979 0.000000969 0.000012539 30 6 0.000002064 -0.000005679 0.000003007 31 6 0.000008511 0.000022367 -0.000004173 32 1 -0.000004514 -0.000005282 0.000002717 33 1 -0.000001851 -0.000001914 0.000001497 34 1 0.000000792 -0.000004474 0.000001328 35 1 0.000000026 0.000004192 -0.000001591 36 1 -0.000000160 0.000003008 -0.000006336 37 1 -0.000000540 0.000000474 -0.000006430 38 1 -0.000000517 -0.000002226 0.000001857 39 1 0.000002385 0.000005070 -0.000000984 40 1 0.000001136 -0.000001904 -0.000003857 41 1 0.000003178 0.000005894 -0.000001355 42 1 -0.000006623 -0.000012376 0.000000825 43 1 0.000000702 -0.000005025 -0.000001782 44 1 -0.000000922 0.000004322 0.000006101 45 1 -0.000001876 -0.000005113 0.000004600 46 1 -0.000000667 0.000003235 0.000000975 47 1 0.000001864 -0.000002076 0.000003212 48 1 0.000001213 0.000004691 0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024172 RMS 0.000006841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016475 RMS 0.000003448 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.76D-08 DEPred=-2.16D-08 R= 8.11D-01 Trust test= 8.11D-01 RLast= 2.12D-03 DXMaxT set to 2.47D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00086 0.00312 0.00462 0.00500 0.00795 Eigenvalues --- 0.00969 0.01109 0.01287 0.01505 0.01549 Eigenvalues --- 0.01722 0.01801 0.01827 0.02011 0.02037 Eigenvalues --- 0.02042 0.02118 0.02126 0.02140 0.02160 Eigenvalues --- 0.02171 0.02172 0.02198 0.02207 0.02213 Eigenvalues --- 0.02234 0.02242 0.02258 0.02266 0.02272 Eigenvalues --- 0.02356 0.02451 0.02545 0.02656 0.02895 Eigenvalues --- 0.03917 0.04438 0.04908 0.05070 0.05460 Eigenvalues --- 0.05640 0.05690 0.05850 0.06000 0.06498 Eigenvalues --- 0.06915 0.07697 0.08157 0.09357 0.12353 Eigenvalues --- 0.14519 0.15931 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16015 Eigenvalues --- 0.16034 0.16053 0.16137 0.16343 0.16989 Eigenvalues --- 0.17374 0.19027 0.20319 0.21938 0.22343 Eigenvalues --- 0.22643 0.23301 0.23626 0.23651 0.24087 Eigenvalues --- 0.24201 0.24359 0.24679 0.24953 0.25003 Eigenvalues --- 0.25058 0.25323 0.25661 0.25958 0.27509 Eigenvalues --- 0.27849 0.28455 0.29415 0.29724 0.30696 Eigenvalues --- 0.32098 0.33000 0.33391 0.34150 0.34333 Eigenvalues --- 0.34490 0.34567 0.34622 0.34842 0.35307 Eigenvalues --- 0.35348 0.35376 0.35436 0.35522 0.35560 Eigenvalues --- 0.35672 0.35846 0.35914 0.36242 0.36407 Eigenvalues --- 0.36675 0.40915 0.41445 0.41930 0.42229 Eigenvalues --- 0.42937 0.43722 0.44998 0.45584 0.45960 Eigenvalues --- 0.46669 0.46797 0.47054 0.47441 0.47768 Eigenvalues --- 0.47886 0.48209 0.48966 0.50116 0.51559 Eigenvalues --- 0.52715 0.53295 0.54703 0.55500 0.59726 Eigenvalues --- 0.61882 0.64537 1.22624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.03127517D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.33902 -0.55583 0.21681 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037659 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32235 -0.00001 -0.00001 -0.00002 -0.00003 3.32232 R2 3.23523 0.00001 0.00000 0.00001 0.00001 3.23525 R3 2.56778 -0.00000 -0.00000 -0.00000 -0.00001 2.56777 R4 2.53617 0.00001 0.00001 0.00001 0.00002 2.53619 R5 2.66430 0.00001 0.00001 0.00001 0.00001 2.66432 R6 1.84054 -0.00000 -0.00000 -0.00000 -0.00000 1.84054 R7 2.57117 0.00001 -0.00000 0.00001 0.00000 2.57117 R8 2.73607 -0.00001 -0.00000 -0.00001 -0.00001 2.73606 R9 2.54558 -0.00002 -0.00001 -0.00002 -0.00003 2.54554 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00001 2.45579 R11 2.60239 -0.00001 -0.00000 -0.00001 -0.00001 2.60237 R12 2.51008 0.00000 0.00000 0.00000 0.00001 2.51009 R13 2.50083 0.00001 0.00000 0.00001 0.00001 2.50084 R14 2.56038 -0.00000 -0.00000 -0.00000 -0.00000 2.56037 R15 2.20903 -0.00001 -0.00000 -0.00000 -0.00001 2.20902 R16 2.94569 -0.00001 -0.00001 -0.00002 -0.00003 2.94566 R17 2.92138 -0.00001 -0.00001 -0.00002 -0.00003 2.92135 R18 2.89045 0.00001 0.00000 0.00001 0.00002 2.89047 R19 2.88142 0.00000 0.00000 0.00000 0.00001 2.88142 R20 2.83612 0.00000 -0.00000 0.00000 -0.00000 2.83611 R21 2.07206 0.00001 0.00001 0.00001 0.00002 2.07208 R22 2.06744 -0.00000 -0.00000 -0.00000 -0.00000 2.06744 R23 2.06173 0.00000 0.00000 0.00000 0.00000 2.06174 R24 2.63537 0.00000 -0.00000 0.00000 0.00000 2.63537 R25 2.63903 -0.00001 -0.00001 -0.00001 -0.00002 2.63901 R26 2.06126 -0.00000 -0.00000 -0.00000 -0.00000 2.06126 R27 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R28 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R29 2.61699 0.00000 0.00000 0.00000 0.00000 2.61699 R30 2.62815 0.00001 0.00000 0.00001 0.00001 2.62817 R31 2.05012 0.00000 0.00000 0.00000 0.00000 2.05013 R32 2.60143 0.00000 0.00000 0.00000 0.00001 2.60144 R33 2.76665 0.00000 -0.00000 0.00000 -0.00000 2.76665 R34 2.62228 -0.00000 -0.00000 -0.00000 -0.00000 2.62228 R35 2.04613 -0.00000 -0.00000 -0.00000 -0.00000 2.04612 R36 2.62072 -0.00001 -0.00000 -0.00001 -0.00001 2.62071 R37 2.04789 -0.00000 -0.00000 -0.00000 -0.00000 2.04789 R38 2.04392 0.00000 0.00000 0.00001 0.00001 2.04393 R39 2.04235 0.00000 0.00000 -0.00000 0.00000 2.04235 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00001 2.65278 R41 2.65217 -0.00001 -0.00000 -0.00001 -0.00001 2.65216 R42 2.04261 0.00000 0.00000 0.00000 0.00000 2.04262 R43 2.61458 -0.00000 -0.00000 -0.00000 -0.00000 2.61458 R44 2.05219 0.00000 0.00000 0.00000 0.00001 2.05220 R45 2.61681 0.00000 0.00000 0.00001 0.00001 2.61682 R46 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R47 2.65371 -0.00000 -0.00000 -0.00000 -0.00001 2.65370 R48 2.05026 0.00000 0.00000 0.00000 0.00000 2.05027 R49 2.65155 -0.00000 -0.00000 -0.00001 -0.00001 2.65154 R50 2.05049 0.00000 0.00000 0.00000 0.00000 2.05050 R51 2.69176 0.00001 0.00000 0.00001 0.00001 2.69178 A1 1.55598 0.00000 -0.00000 0.00000 -0.00000 1.55598 A2 1.86597 -0.00000 0.00000 0.00000 0.00001 1.86598 A3 2.09005 -0.00000 0.00000 0.00001 0.00001 2.09007 A4 1.91098 0.00001 0.00000 0.00001 0.00002 1.91100 A5 2.26932 -0.00001 -0.00000 -0.00001 -0.00001 2.26931 A6 1.95308 0.00000 -0.00000 -0.00000 -0.00000 1.95308 A7 1.77888 -0.00000 -0.00000 -0.00000 -0.00001 1.77887 A8 1.78415 0.00001 -0.00001 0.00001 0.00000 1.78416 A9 1.86413 0.00001 0.00001 0.00003 0.00005 1.86418 A10 1.89874 -0.00001 0.00001 -0.00003 -0.00002 1.89872 A11 1.93414 -0.00000 -0.00000 -0.00002 -0.00002 1.93412 A12 1.92281 -0.00000 -0.00000 0.00001 0.00000 1.92281 A13 1.91289 -0.00000 -0.00001 0.00001 0.00000 1.91290 A14 1.93004 0.00000 -0.00001 -0.00001 -0.00002 1.93003 A15 1.93595 0.00000 -0.00000 0.00001 0.00001 1.93597 A16 1.95645 -0.00000 0.00001 0.00000 0.00001 1.95646 A17 1.84980 -0.00000 0.00000 0.00000 0.00000 1.84980 A18 1.92844 -0.00000 0.00000 0.00001 0.00001 1.92845 A19 1.91081 -0.00000 -0.00001 -0.00001 -0.00002 1.91079 A20 1.87949 0.00000 -0.00000 -0.00001 -0.00002 1.87948 A21 1.93383 -0.00001 -0.00001 -0.00003 -0.00003 1.93380 A22 1.90133 0.00000 0.00001 -0.00001 0.00000 1.90134 A23 1.87638 0.00000 -0.00000 0.00002 0.00002 1.87640 A24 1.89426 0.00000 0.00001 0.00001 0.00002 1.89428 A25 1.95696 0.00000 -0.00001 0.00000 -0.00001 1.95695 A26 1.90022 -0.00000 -0.00000 0.00000 0.00000 1.90022 A27 2.14270 0.00001 0.00000 0.00001 0.00001 2.14271 A28 2.11119 -0.00001 -0.00000 -0.00001 -0.00002 2.11118 A29 2.02927 0.00000 0.00000 0.00000 0.00000 2.02927 A30 1.92198 -0.00000 -0.00000 -0.00001 -0.00001 1.92197 A31 1.93279 0.00000 -0.00000 -0.00000 -0.00000 1.93279 A32 1.92822 0.00000 0.00000 0.00001 0.00001 1.92824 A33 1.89603 0.00000 -0.00000 -0.00000 -0.00001 1.89602 A34 1.89254 0.00000 0.00000 0.00001 0.00001 1.89255 A35 1.89131 -0.00000 0.00000 0.00000 0.00000 1.89132 A36 1.98661 0.00000 0.00000 0.00001 0.00001 1.98662 A37 2.11188 -0.00000 -0.00001 -0.00001 -0.00002 2.11185 A38 2.18466 -0.00000 0.00000 0.00001 0.00001 2.18467 A39 2.07757 0.00000 -0.00000 0.00001 0.00001 2.07757 A40 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 A41 2.16085 -0.00000 -0.00000 -0.00001 -0.00001 2.16084 A42 2.13338 0.00000 0.00000 0.00001 0.00001 2.13339 A43 2.05345 -0.00000 -0.00000 -0.00000 -0.00000 2.05345 A44 2.09633 -0.00000 -0.00000 -0.00000 -0.00000 2.09633 A45 2.00040 -0.00000 0.00000 0.00000 0.00000 2.00040 A46 2.07951 -0.00000 -0.00001 -0.00001 -0.00002 2.07949 A47 2.20327 0.00000 0.00001 0.00001 0.00002 2.20329 A48 2.04626 0.00000 0.00000 0.00000 0.00001 2.04627 A49 2.11356 -0.00000 -0.00001 -0.00001 -0.00002 2.11354 A50 2.12336 0.00000 0.00000 0.00001 0.00001 2.12337 A51 2.06772 -0.00000 -0.00000 -0.00001 -0.00001 2.06771 A52 2.12319 -0.00000 -0.00000 -0.00000 -0.00000 2.12318 A53 2.09228 0.00000 0.00001 0.00001 0.00002 2.09230 A54 1.93291 -0.00000 0.00000 -0.00001 -0.00001 1.93290 A55 2.13561 0.00000 -0.00000 0.00000 0.00000 2.13561 A56 2.21463 0.00000 -0.00000 0.00001 0.00000 2.21464 A57 1.92866 -0.00000 -0.00000 -0.00001 -0.00001 1.92866 A58 2.10536 0.00000 0.00001 0.00001 0.00002 2.10539 A59 2.24911 -0.00000 -0.00000 -0.00001 -0.00001 2.24910 A60 2.06897 -0.00000 -0.00000 -0.00001 -0.00001 2.06896 A61 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A62 2.12888 0.00000 0.00000 0.00000 0.00001 2.12889 A63 2.12337 0.00000 0.00000 0.00001 0.00001 2.12338 A64 2.08971 -0.00000 -0.00000 -0.00001 -0.00001 2.08970 A65 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 A66 2.01757 -0.00001 0.00000 -0.00001 -0.00001 2.01756 A67 2.11487 0.00000 0.00000 0.00001 0.00001 2.11489 A68 2.15071 0.00000 -0.00001 -0.00000 -0.00001 2.15070 A69 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A70 2.09625 -0.00000 -0.00000 -0.00000 -0.00001 2.09625 A71 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A72 2.10979 -0.00000 -0.00000 -0.00000 -0.00001 2.10979 A73 2.07064 -0.00000 0.00000 -0.00000 -0.00000 2.07064 A74 2.10275 0.00000 0.00000 0.00001 0.00001 2.10276 A75 2.09356 0.00000 0.00000 0.00001 0.00001 2.09357 A76 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A77 2.08771 -0.00000 -0.00000 -0.00001 -0.00001 2.08769 A78 2.09505 0.00000 0.00000 0.00001 0.00002 2.09507 A79 2.10122 -0.00000 -0.00000 -0.00001 -0.00001 2.10121 A80 2.08692 -0.00000 -0.00000 -0.00001 -0.00001 2.08691 A81 2.08620 -0.00001 -0.00000 -0.00001 -0.00002 2.08619 A82 2.09722 0.00000 0.00000 0.00001 0.00001 2.09723 A83 2.09977 0.00000 0.00000 0.00000 0.00001 2.09977 A84 3.14115 -0.00000 0.00007 -0.00012 -0.00006 3.14109 A85 3.14168 0.00002 -0.00034 0.00059 0.00025 3.14193 D1 0.00761 -0.00000 0.00004 -0.00018 -0.00014 0.00748 D2 -3.12558 -0.00000 0.00003 -0.00007 -0.00005 -3.12563 D3 -0.00690 0.00000 -0.00004 0.00018 0.00013 -0.00676 D4 -3.13937 0.00000 -0.00005 0.00004 -0.00001 -3.13937 D5 -2.86216 -0.00000 -0.00001 0.00004 0.00003 -2.86213 D6 -0.78704 -0.00000 0.00000 0.00005 0.00006 -0.78699 D7 1.33842 -0.00000 -0.00000 0.00001 0.00001 1.33843 D8 3.00419 -0.00000 0.00008 -0.00006 0.00002 3.00420 D9 0.01730 -0.00000 0.00006 -0.00015 -0.00009 0.01721 D10 -1.03504 0.00000 0.00001 -0.00001 -0.00000 -1.03505 D11 1.04763 -0.00000 0.00002 -0.00002 -0.00000 1.04763 D12 3.10417 -0.00000 0.00002 -0.00001 0.00001 3.10419 D13 1.91571 0.00000 0.00002 0.00011 0.00013 1.91584 D14 -2.28480 -0.00000 0.00003 0.00010 0.00013 -2.28467 D15 -0.22826 0.00000 0.00004 0.00011 0.00015 -0.22811 D16 -0.02426 0.00000 -0.00006 0.00011 0.00005 -0.02421 D17 3.12585 -0.00000 -0.00008 -0.00005 -0.00013 3.12571 D18 -2.99026 0.00000 -0.00008 0.00000 -0.00007 -2.99034 D19 0.15984 -0.00000 -0.00010 -0.00016 -0.00026 0.15959 D20 -0.00600 0.00000 -0.00003 0.00013 0.00010 -0.00590 D21 3.12678 0.00000 -0.00001 0.00001 0.00000 3.12679 D22 0.00050 0.00000 -0.00000 0.00002 0.00001 0.00051 D23 3.14088 -0.00000 0.00001 -0.00004 -0.00003 3.14085 D24 -0.00551 0.00000 -0.00005 0.00015 0.00010 -0.00540 D25 3.12713 0.00000 -0.00002 0.00002 0.00000 3.12713 D26 0.01921 0.00000 0.00003 -0.00002 0.00001 0.01922 D27 -3.13137 0.00001 0.00005 0.00015 0.00020 -3.13117 D28 -0.00832 -0.00000 0.00001 -0.00009 -0.00008 -0.00840 D29 -3.14075 0.00000 -0.00001 0.00004 0.00003 -3.14073 D30 -0.92894 -0.00000 -0.00003 0.00004 0.00002 -0.92892 D31 1.23588 -0.00000 -0.00002 0.00006 0.00004 1.23593 D32 -3.00144 -0.00000 -0.00002 0.00004 0.00003 -3.00141 D33 -2.98834 0.00000 -0.00004 0.00005 0.00001 -2.98833 D34 -0.82352 0.00000 -0.00004 0.00007 0.00003 -0.82348 D35 1.22235 0.00000 -0.00004 0.00005 0.00002 1.22236 D36 1.16737 -0.00000 -0.00003 0.00005 0.00002 1.16739 D37 -2.95100 -0.00000 -0.00002 0.00007 0.00005 -2.95095 D38 -0.90513 -0.00000 -0.00002 0.00005 0.00003 -0.90510 D39 1.28560 -0.00000 -0.00002 -0.00003 -0.00005 1.28555 D40 -0.80132 -0.00000 -0.00003 -0.00001 -0.00004 -0.80137 D41 -2.90105 -0.00000 -0.00003 -0.00002 -0.00005 -2.90110 D42 -2.95964 -0.00000 -0.00000 0.00000 -0.00000 -2.95964 D43 1.23663 0.00000 -0.00001 0.00002 0.00001 1.23663 D44 -0.86310 0.00000 -0.00001 0.00001 -0.00000 -0.86310 D45 -0.84235 -0.00000 -0.00002 0.00002 -0.00000 -0.84236 D46 -2.92928 0.00000 -0.00003 0.00003 0.00000 -2.92927 D47 1.25418 0.00000 -0.00003 0.00003 -0.00001 1.25418 D48 -3.04672 0.00000 -0.00002 0.00005 0.00003 -3.04669 D49 0.08762 0.00000 -0.00001 0.00006 0.00005 0.08768 D50 1.18342 -0.00000 -0.00003 0.00001 -0.00002 1.18340 D51 -1.96541 -0.00000 -0.00002 0.00002 0.00000 -1.96541 D52 -0.93972 -0.00000 -0.00002 0.00000 -0.00002 -0.93974 D53 2.19463 -0.00000 -0.00001 0.00001 0.00001 2.19464 D54 1.11915 -0.00000 0.00004 0.00007 0.00012 1.11927 D55 -0.97827 0.00000 0.00005 0.00009 0.00014 -0.97813 D56 -3.07387 0.00000 0.00005 0.00008 0.00013 -3.07374 D57 -1.06156 -0.00000 0.00003 0.00006 0.00009 -1.06146 D58 3.12421 0.00000 0.00004 0.00007 0.00011 3.12432 D59 1.02860 -0.00000 0.00004 0.00007 0.00011 1.02871 D60 -3.12873 0.00000 0.00004 0.00008 0.00012 -3.12861 D61 1.05704 0.00000 0.00005 0.00009 0.00014 1.05717 D62 -1.03857 0.00000 0.00004 0.00009 0.00013 -1.03844 D63 1.78573 -0.00000 0.00010 0.00009 0.00019 1.78592 D64 -1.34646 0.00000 0.00008 0.00021 0.00029 -1.34617 D65 -2.32845 0.00000 0.00011 0.00011 0.00022 -2.32823 D66 0.82254 0.00000 0.00009 0.00023 0.00032 0.82286 D67 -0.24227 0.00000 0.00010 0.00009 0.00019 -0.24208 D68 2.90872 0.00000 0.00008 0.00021 0.00029 2.90902 D69 0.00190 -0.00000 -0.00001 -0.00001 -0.00003 0.00187 D70 3.13072 0.00000 -0.00000 0.00000 -0.00000 3.13072 D71 -3.13276 -0.00000 -0.00003 -0.00002 -0.00005 -3.13281 D72 -0.00395 -0.00000 -0.00001 -0.00001 -0.00002 -0.00397 D73 -3.13374 -0.00000 -0.00000 -0.00001 -0.00001 -3.13374 D74 0.01481 -0.00000 -0.00001 -0.00000 -0.00001 0.01480 D75 0.00106 0.00000 0.00001 0.00000 0.00001 0.00108 D76 -3.13358 0.00000 0.00000 0.00001 0.00001 -3.13356 D77 3.13309 0.00000 0.00002 0.00002 0.00004 3.13314 D78 -0.00596 0.00000 0.00001 0.00001 0.00002 -0.00593 D79 0.00405 0.00000 0.00001 0.00001 0.00001 0.00407 D80 -3.13500 0.00000 -0.00000 -0.00000 -0.00000 -3.13500 D81 0.00147 0.00000 -0.00000 0.00000 0.00000 0.00147 D82 -3.14073 -0.00000 -0.00001 -0.00000 -0.00001 -3.14074 D83 3.13595 0.00000 0.00000 -0.00000 0.00000 3.13595 D84 -0.00626 -0.00000 -0.00000 -0.00001 -0.00001 -0.00626 D85 0.00525 -0.00000 0.00004 -0.00015 -0.00011 0.00514 D86 3.13676 -0.00000 0.00004 -0.00000 0.00004 3.13680 D87 -3.13503 -0.00000 0.00002 -0.00009 -0.00007 -3.13511 D88 -0.00352 0.00000 0.00003 0.00006 0.00008 -0.00344 D89 -3.10751 0.00000 0.00020 0.00014 0.00034 -3.10717 D90 0.03405 0.00000 0.00020 0.00013 0.00033 0.03438 D91 0.03272 -0.00000 0.00022 0.00008 0.00030 0.03301 D92 -3.10890 -0.00000 0.00022 0.00007 0.00029 -3.10861 D93 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D94 -0.00124 -0.00000 0.00000 -0.00000 0.00000 -0.00124 D95 -0.00339 0.00000 0.00001 0.00002 0.00002 -0.00337 D96 3.13779 0.00000 0.00001 0.00001 0.00002 3.13781 D97 3.13979 -0.00000 -0.00000 -0.00001 -0.00001 3.13978 D98 -0.00139 -0.00000 -0.00001 -0.00000 -0.00001 -0.00140 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14080 0.00000 -0.00000 0.00000 -0.00000 3.14080 D101 -3.14147 -0.00000 0.00001 -0.00001 0.00001 -3.14146 D102 0.00317 -0.00000 0.00003 0.00001 0.00004 0.00321 D103 0.00015 -0.00000 0.00001 0.00000 0.00001 0.00017 D104 -3.13840 0.00000 0.00003 0.00002 0.00005 -3.13835 D105 -3.14129 0.00000 -0.00001 0.00001 -0.00000 -3.14129 D106 0.00183 0.00000 -0.00001 0.00001 0.00000 0.00183 D107 0.00028 0.00000 -0.00001 0.00000 -0.00001 0.00027 D108 -3.13978 0.00000 -0.00001 0.00000 -0.00001 -3.13979 D109 -0.00055 0.00000 -0.00001 0.00001 -0.00000 -0.00056 D110 -3.14062 -0.00000 0.00001 -0.00000 0.00000 -3.14062 D111 3.13803 0.00000 -0.00003 -0.00001 -0.00004 3.13799 D112 -0.00204 -0.00000 -0.00002 -0.00001 -0.00003 -0.00207 D113 -0.00030 -0.00000 0.00001 -0.00001 -0.00000 -0.00030 D114 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14153 D115 3.13974 -0.00000 0.00001 -0.00001 -0.00001 3.13973 D116 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00150 D117 0.00053 -0.00000 0.00001 -0.00002 -0.00001 0.00052 D118 -3.14054 -0.00000 0.00002 -0.00003 -0.00001 -3.14055 D119 3.14061 -0.00000 -0.00001 -0.00001 -0.00002 3.14059 D120 -0.00046 -0.00000 0.00000 -0.00002 -0.00002 -0.00048 D121 -0.00011 0.00000 -0.00001 0.00002 0.00001 -0.00009 D122 3.14096 0.00000 -0.00002 0.00003 0.00001 3.14097 D123 3.14114 0.00000 0.00000 0.00000 0.00001 3.14114 D124 -0.00098 0.00000 -0.00001 0.00001 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002479 0.000006 NO RMS Displacement 0.000377 0.000004 NO Predicted change in Energy=-9.420680D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746669 -1.477602 2.592354 2 9 0 -3.556010 -1.004552 1.737544 3 9 0 -6.957160 -0.992213 -1.488056 4 8 0 -0.810603 0.371839 -1.218107 5 7 0 -2.230103 1.998702 0.844888 6 7 0 1.594256 -1.032347 0.203022 7 7 0 -2.013587 2.780519 -0.247415 8 7 0 -3.904295 3.422021 0.833728 9 7 0 8.773270 0.633619 -1.723238 10 6 0 -1.520152 -0.155579 -0.119847 11 6 0 -0.846046 -1.513627 0.242197 12 6 0 -1.405665 0.829259 1.066254 13 6 0 -2.987089 -0.391619 -0.483120 14 6 0 -0.756094 -2.419978 -0.980668 15 6 0 0.509953 -1.324646 0.856994 16 6 0 -3.938709 -0.803784 0.449293 17 6 0 -3.445361 -0.192282 -1.787145 18 6 0 2.680225 -0.904066 1.040080 19 6 0 -5.274041 -1.011834 0.146940 20 6 0 -4.774779 -0.390034 -2.144597 21 6 0 -3.364932 2.387191 1.457886 22 6 0 2.403843 -1.107800 2.373195 23 6 0 -5.668955 -0.797348 -1.165922 24 6 0 3.987181 -0.576475 0.467379 25 6 0 -3.046312 3.614357 -0.197098 26 6 0 5.136816 -0.473312 1.266336 27 6 0 4.106840 -0.357838 -0.913775 28 6 0 6.365145 -0.162760 0.710414 29 6 0 5.331383 -0.046961 -1.480709 30 6 0 6.474157 0.053677 -0.672797 31 6 0 7.736781 0.372399 -1.250022 32 1 0 -1.491594 -1.979694 0.996092 33 1 0 -0.361636 1.143073 1.158174 34 1 0 -1.722613 0.377571 2.007453 35 1 0 -0.105215 -1.972037 -1.732655 36 1 0 -1.744347 -2.574530 -1.421492 37 1 0 -0.346077 -3.394098 -0.705023 38 1 0 -1.049926 1.313633 -1.284189 39 1 0 -2.722190 0.121229 -2.532598 40 1 0 -5.977256 -1.326516 0.907755 41 1 0 -5.120012 -0.233252 -3.159798 42 1 0 -3.742050 1.894792 2.343993 43 1 0 3.075827 -1.068810 3.218756 44 1 0 -3.171952 4.394557 -0.934569 45 1 0 5.072613 -0.640610 2.337427 46 1 0 3.218580 -0.435754 -1.531314 47 1 0 7.248051 -0.086218 1.336309 48 1 0 5.414768 0.120556 -2.549528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412201 0.000000 3 F 8.731227 4.687480 0.000000 4 O 4.512775 4.262344 6.301878 0.000000 5 N 4.898928 3.402116 6.060797 2.986237 0.000000 6 N 2.574017 5.374083 8.717113 3.126450 4.921887 7 N 5.815058 4.543775 6.341263 2.862019 1.360605 8 N 6.980726 4.531306 5.847746 4.804640 2.197471 9 N 9.354566 12.910141 15.815975 9.600745 11.381254 10 C 3.773891 2.883639 5.668598 1.409895 2.464887 11 C 2.839239 3.136738 6.372704 2.385105 3.822997 12 C 3.504730 2.904733 6.376626 2.404504 1.447859 13 C 4.957705 2.372910 4.139091 2.420778 2.837299 14 C 3.989092 4.151100 6.383508 2.802425 5.003008 15 C 1.758097 4.172515 7.833744 2.987971 4.307284 16 C 5.196105 1.358807 3.591639 3.734616 3.306018 17 C 6.197190 3.618764 3.614150 2.753903 3.633849 18 C 2.545022 6.275920 9.963856 4.348934 5.707493 19 C 6.515055 2.341304 2.346590 4.868283 4.337743 20 C 7.355807 4.115100 2.357213 4.141681 4.595482 21 C 5.755772 3.408613 5.744828 4.212740 1.347044 22 C 1.712019 5.994544 10.126746 5.041770 5.784421 23 C 7.466433 3.596886 1.342093 4.997330 4.866925 24 C 3.978501 7.661351 11.125429 5.172900 6.740079 25 C 6.935113 5.033582 6.179141 4.068756 2.088606 26 C 4.694712 8.721782 12.414515 6.500656 7.782029 27 C 4.983729 8.134309 11.097041 4.980592 6.985916 28 C 6.069413 10.009641 13.527936 7.449587 8.863875 29 C 6.297315 9.500520 12.324846 6.161846 8.171243 30 C 6.768320 10.369853 13.496622 7.312067 9.047134 31 C 8.188286 11.762171 14.759090 8.547444 10.313695 32 H 2.794632 2.400514 6.084284 3.300929 4.049184 33 H 3.186401 3.892555 7.420439 2.538323 2.078802 34 H 3.143426 2.311808 6.441690 3.352019 2.058438 35 H 4.435750 4.988616 6.925967 2.501216 5.188992 36 H 4.849677 3.965661 5.448080 3.097472 5.127074 37 H 3.967334 4.688255 7.077331 3.829010 5.918958 38 H 5.103560 4.559091 6.344597 0.973971 2.528855 39 H 6.391742 4.494079 4.501754 2.333422 3.895442 40 H 6.933388 2.579660 2.609958 5.839349 5.010207 41 H 8.309849 5.198554 2.597279 4.765218 5.419474 42 H 5.619904 2.967926 5.775493 4.858119 2.131688 43 H 2.446317 6.795540 11.082453 6.071701 6.572501 44 H 7.891579 6.036395 6.606924 4.673181 3.129484 45 H 4.413540 8.657103 12.628277 6.948317 7.907168 46 H 4.919392 7.543476 10.191035 4.121240 6.423477 47 H 6.766208 10.850440 14.511577 8.466213 9.717190 48 H 7.126304 10.005984 12.467140 6.371112 8.572838 6 7 8 9 10 6 N 0.000000 7 N 5.268527 0.000000 8 N 7.104452 2.270500 0.000000 9 N 7.617359 11.097005 13.230038 0.000000 10 C 3.251539 2.980004 4.403710 10.447403 0.000000 11 C 2.487617 4.476892 5.836387 10.050116 1.558778 12 C 3.634594 2.429550 3.608273 10.556053 1.545914 13 C 4.676542 3.326519 4.137536 11.869922 1.529571 14 C 2.975027 5.400381 6.879836 10.034173 2.540138 15 C 1.299550 4.943719 6.482050 8.875517 2.538161 16 C 5.543157 4.127800 4.243395 12.976148 2.567783 17 C 5.483084 3.641194 4.488071 12.246678 2.547088 18 C 1.377117 6.104563 7.881212 6.864808 4.421406 19 C 6.868557 5.016774 4.691157 14.266465 3.859538 20 C 6.818246 4.612579 4.915275 13.593198 3.840205 21 C 6.153167 2.211084 1.323388 12.670063 3.515414 22 C 2.317494 6.442074 7.917186 7.770644 4.745495 23 C 7.394827 5.196779 4.991564 14.523641 4.326513 24 C 2.450264 6.912999 8.854240 5.400905 5.554521 25 C 6.579272 1.328284 1.354891 12.284804 4.067867 26 C 3.740707 8.000445 9.854058 4.835974 6.807179 27 C 2.831126 6.910351 9.028808 4.838779 5.686323 28 C 4.875962 8.932159 10.877833 3.515103 7.928889 29 C 4.215691 7.966444 10.133518 3.516902 6.986220 30 C 5.075426 8.925157 11.014882 2.593391 8.016142 31 C 6.466473 10.093262 12.212979 1.168964 9.340603 32 H 3.323988 4.947567 5.918278 10.935794 2.138582 33 H 3.077382 2.717692 4.224843 9.592110 2.159165 34 H 4.030565 3.308060 3.925053 11.142135 2.202417 35 H 2.741909 5.332411 7.079208 9.252947 2.811177 36 H 4.020404 5.488853 6.760919 11.000160 2.756061 37 H 3.188621 6.412168 7.841438 10.021065 3.494122 38 H 3.834986 2.038455 4.132589 9.856488 1.932715 39 H 5.238899 3.577150 4.860530 11.535303 2.709776 40 H 7.609926 5.823472 5.181819 15.110998 4.721529 41 H 7.551722 5.216767 5.548625 13.994229 4.712359 42 H 6.451981 3.238440 2.153985 13.219915 3.900174 43 H 3.360213 7.261805 8.635856 7.731910 5.753545 44 H 7.311780 2.102167 2.146864 12.548106 4.908762 45 H 4.099769 8.282498 9.967495 5.639816 7.052517 46 H 2.449953 6.274423 8.438672 5.659944 4.952405 47 H 5.843364 9.823660 11.701929 3.493607 8.888565 48 H 4.847890 8.219221 10.449451 3.496501 7.353415 11 12 13 14 15 11 C 0.000000 12 C 2.545852 0.000000 13 C 2.523698 2.528242 0.000000 14 C 1.524782 3.894788 3.055999 0.000000 15 C 1.500807 2.890102 3.859501 2.485886 0.000000 16 C 3.179832 3.076326 1.394580 3.845245 4.497568 17 C 3.552551 3.653189 1.396506 3.584018 4.890626 18 C 3.666439 4.438423 5.890772 4.264939 2.218218 19 C 4.457355 4.381677 2.451895 4.864793 5.835805 20 C 4.732250 4.811150 2.440562 4.650293 6.149101 21 C 4.799903 2.533625 3.410580 5.988443 5.399402 22 C 3.907381 4.469076 6.142768 4.791180 2.435715 23 C 5.075067 5.079774 2.797006 5.177205 6.522970 24 C 4.928392 5.605134 7.041169 5.290936 3.578083 25 C 5.597354 3.470526 4.016611 6.501713 6.176721 26 C 6.158389 6.673889 8.310542 6.600373 4.722308 27 C 5.215668 5.976406 7.107069 5.282520 4.124067 28 C 7.351553 7.841952 9.430863 7.659427 5.971158 29 C 6.578764 7.255522 8.385162 6.552757 5.508495 30 C 7.541819 8.106629 9.473619 7.647894 6.309657 31 C 8.913402 9.442361 10.778370 8.944208 7.716639 32 H 1.096499 2.811143 2.635631 2.154620 2.110599 33 H 2.851618 1.094041 3.455738 4.174395 2.634391 34 H 2.731506 1.091024 2.897154 4.205865 3.034048 35 H 2.158474 4.168012 3.516284 1.090770 2.739312 36 H 2.168022 4.229583 2.681427 1.093095 3.440288 37 H 2.164108 4.700734 4.004880 1.092248 2.730443 38 H 3.219444 2.426057 2.702259 3.757434 3.738770 39 H 3.727218 3.896958 2.129213 3.568158 4.901697 40 H 5.177576 5.056869 3.427778 5.658827 6.487408 41 H 5.610678 5.725803 3.426229 5.345480 7.001590 42 H 4.941832 2.868217 3.713517 6.211806 5.536739 43 H 4.943567 5.321626 7.135924 5.843323 3.496724 44 H 6.457651 4.453584 4.810973 7.230240 7.033875 45 H 6.338980 6.763467 8.542615 6.939000 4.845353 46 H 4.563807 5.452638 6.293726 4.476426 3.718978 47 H 8.291501 8.706195 10.400081 8.653390 6.867708 48 H 7.047132 7.752061 8.667386 6.855303 6.144120 16 17 18 19 20 16 C 0.000000 17 C 2.370439 0.000000 18 C 6.646005 6.783999 0.000000 19 C 1.384851 2.785035 8.004978 0.000000 20 C 2.756532 1.390766 8.123022 2.426323 0.000000 21 C 3.395409 4.146128 6.895713 4.112985 4.762198 22 C 6.634892 7.236006 1.376623 7.994706 8.512241 23 C 2.367005 2.386712 8.636356 1.387648 1.386818 24 C 7.929170 7.776449 1.464048 9.276985 9.144896 25 C 4.553478 4.144634 7.398647 5.146142 4.776557 26 C 9.118220 9.113533 2.504312 10.484703 10.482419 27 C 8.172373 7.604335 2.480150 9.463285 8.966555 28 C 10.327076 10.123472 3.773174 11.683710 11.502201 29 C 9.499068 8.783293 3.757345 10.772893 10.133752 30 C 10.508193 9.984944 4.271433 11.824866 11.353486 31 C 11.856988 11.209267 5.695849 13.158613 12.566650 32 H 2.769499 3.841673 4.308479 3.995587 4.813548 33 H 4.133790 4.468493 3.668466 5.458749 5.721411 34 H 2.955426 4.206134 4.686511 4.243182 5.210034 35 H 4.563046 3.785111 4.072752 5.583156 4.947449 36 H 3.383875 2.949958 5.331663 4.166622 3.805052 37 H 4.577028 4.585649 4.290006 5.539482 5.541676 38 H 3.979131 2.873822 4.922849 5.029819 4.185369 39 H 3.350708 1.084880 6.557542 3.869845 2.150594 40 H 2.153859 3.867746 8.668792 1.082762 3.411716 41 H 3.840120 2.165713 8.884406 3.400652 1.083697 42 H 3.303161 4.637909 7.125967 3.952532 5.141439 43 H 7.546117 8.267601 2.220421 8.897167 9.531962 44 H 5.433759 4.673407 8.137728 5.900636 5.188982 45 H 9.208453 9.474648 2.734234 10.582499 10.822312 46 H 7.435391 6.673293 2.668559 8.676002 8.016981 47 H 11.244790 11.140748 4.649909 12.612460 12.520281 48 H 9.865844 8.898370 4.627404 11.081692 10.210364 21 22 23 24 25 21 C 0.000000 22 C 6.806726 0.000000 23 C 4.725905 8.819966 0.000000 24 C 7.988616 2.534049 9.795786 0.000000 25 C 2.084808 7.655675 5.223028 8.214294 0.000000 26 C 8.972118 3.016100 11.080865 1.403793 9.263599 27 C 8.305861 3.777144 9.788918 1.403462 8.213376 28 C 10.086395 4.398847 12.196020 2.425889 10.181636 29 C 9.496648 4.954639 11.030395 2.425347 9.232479 30 C 10.334059 5.214841 12.182882 2.807515 10.175661 31 C 11.603456 6.615053 13.456937 4.231942 11.309025 32 H 4.774132 4.222682 4.850009 5.680277 5.927416 33 H 3.264574 3.767039 6.110179 4.727183 3.892491 34 H 2.652887 4.400878 5.198496 5.990307 4.133886 35 H 6.309372 4.888792 5.714568 4.851335 6.497367 36 H 5.961191 5.810201 4.315813 6.356923 6.441784 37 H 6.871315 4.718543 5.940419 5.300061 7.527795 38 H 3.745765 5.582859 5.079928 5.657998 3.234293 39 H 4.633752 7.200940 3.375650 7.382568 4.214446 40 H 4.573675 8.511061 2.162221 10.002325 5.850073 41 H 5.591961 9.380151 2.143615 9.808934 5.280332 42 H 1.081601 6.840205 4.824944 8.328857 3.146124 43 H 7.518509 1.080766 9.786230 2.939904 8.430937 44 H 3.128993 8.503336 5.765798 8.827786 1.080907 45 H 9.007405 2.709590 11.299527 2.163182 9.510284 46 H 7.761892 4.044828 8.902390 2.146001 7.578417 47 H 10.898070 5.058173 13.176339 3.410082 11.046244 48 H 9.913634 5.899808 11.207401 3.409631 9.451479 26 27 28 29 30 26 C 0.000000 27 C 2.413932 0.000000 28 C 1.383576 2.788545 0.000000 29 C 2.786734 1.384761 2.425509 0.000000 30 C 2.413801 2.414872 1.404280 1.403134 0.000000 31 C 3.715791 3.717901 2.451753 2.452554 1.424427 32 H 6.802797 6.133553 8.069151 7.511525 8.388861 33 H 5.732136 5.149076 6.866969 6.386732 7.160120 34 H 6.951620 6.561777 8.208903 7.880758 8.629930 35 H 6.222461 4.584497 7.148960 5.772867 6.965268 36 H 7.680491 6.277570 8.724994 7.513858 8.660937 37 H 6.517619 5.393600 7.581919 6.636155 7.642237 38 H 6.926336 5.433531 7.819300 6.527705 7.653308 39 H 8.749249 7.034610 9.652846 8.123718 9.382762 40 H 11.152539 10.292973 12.398714 11.628728 12.626986 41 H 11.173666 9.497101 12.119914 10.587053 11.861377 42 H 9.252218 8.791613 10.443059 10.036231 10.810255 43 H 2.900731 4.318134 4.234657 5.311937 5.287042 44 H 9.878044 8.692899 10.697257 9.608957 10.581077 45 H 1.085978 3.403379 2.132171 3.872666 3.392317 46 H 3.392327 1.084634 3.873078 2.148873 3.402261 47 H 2.147568 3.873482 1.084955 3.407455 2.157543 48 H 3.871789 2.148308 3.407449 1.085076 2.156130 31 32 33 34 35 31 C 0.000000 32 H 9.784696 0.000000 33 H 8.483968 3.324869 0.000000 34 H 10.004565 2.575445 1.777506 0.000000 35 H 8.199160 3.060746 4.257529 4.703726 0.000000 36 H 9.930035 2.502484 4.731505 4.524714 1.773858 37 H 8.933987 2.491293 4.904861 4.845396 1.770961 38 H 8.837042 4.029982 2.543220 3.487639 3.448076 39 H 10.540312 4.287178 4.498686 4.655848 3.445319 40 H 13.986319 4.533829 6.139769 4.713304 6.470651 41 H 13.011963 5.786786 6.571247 6.214169 5.496207 42 H 12.124281 4.678999 3.660389 2.548205 6.693130 43 H 6.616008 5.160550 4.577617 5.155996 5.954101 44 H 11.630895 6.868925 4.780124 5.185774 7.111633 45 H 4.581896 6.832360 5.839797 6.879002 6.719239 46 H 4.598519 5.563926 4.748051 6.131864 3.667195 47 H 2.671759 8.948877 7.710397 9.007682 8.188124 48 H 2.672805 8.042407 6.939700 8.471974 5.959568 36 37 38 39 40 36 H 0.000000 37 H 1.772055 0.000000 38 H 3.952074 4.795161 0.000000 39 H 3.075362 4.619899 2.403502 0.000000 40 H 4.990035 6.211773 6.004464 4.952519 0.000000 41 H 4.460763 6.229553 4.740924 2.503714 4.298265 42 H 6.176126 6.985806 4.555105 5.288362 4.175613 43 H 6.858073 5.701967 6.555485 8.252955 9.346948 44 H 7.130451 8.288631 3.757302 4.584464 6.632840 45 H 8.021250 6.797087 7.377035 9.222608 11.163065 46 H 5.405281 4.705458 4.619693 6.050252 9.555412 47 H 9.729357 8.531113 8.813797 10.696597 13.290250 48 H 7.732327 6.995879 6.694534 8.136976 11.992707 41 42 43 44 45 41 H 0.000000 42 H 6.059625 0.000000 43 H 10.419015 7.485425 0.000000 44 H 5.492103 4.162067 9.280798 0.000000 45 H 11.587710 9.172055 2.224242 10.199594 0.000000 46 H 8.498534 8.300591 4.794194 8.032864 4.294946 47 H 13.160759 11.212589 4.681512 11.567657 2.458072 48 H 10.558371 10.532890 6.337061 9.726610 4.957699 46 47 48 46 H 0.000000 47 H 4.958031 0.000000 48 H 2.483845 4.301559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932497 0.0608547 0.0595580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6322124199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= 0.000005 0.000016 -0.000001 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3234 560. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1333 233. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990381 A.U. after 6 cycles NFock= 6 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 -0.000003520 -0.000009388 -0.000012426 2 9 -0.000001490 -0.000002919 -0.000004338 3 9 -0.000001965 0.000002353 -0.000003873 4 8 0.000006439 0.000004497 -0.000000987 5 7 -0.000006464 0.000000555 0.000001539 6 7 0.000001802 -0.000000804 -0.000000556 7 7 0.000001504 -0.000002342 0.000001474 8 7 -0.000000303 -0.000003715 -0.000003215 9 7 -0.000001780 0.000003408 0.000005969 10 6 0.000001219 -0.000006042 0.000005374 11 6 -0.000004410 0.000006426 -0.000011020 12 6 0.000000174 -0.000001309 0.000004381 13 6 -0.000004667 0.000001595 -0.000007584 14 6 0.000001610 -0.000002522 -0.000004596 15 6 -0.000000143 0.000001619 0.000009805 16 6 -0.000001857 -0.000004314 0.000000413 17 6 0.000003942 0.000002965 0.000001466 18 6 -0.000003896 -0.000004608 -0.000001112 19 6 0.000000489 0.000000503 -0.000003630 20 6 -0.000005518 0.000001787 -0.000001792 21 6 0.000008760 -0.000004052 0.000010953 22 6 0.000002372 -0.000000417 0.000002426 23 6 0.000006267 0.000003292 -0.000006749 24 6 0.000002318 -0.000001513 0.000000682 25 6 -0.000002164 0.000006669 0.000010072 26 6 0.000001526 -0.000001435 -0.000000370 27 6 -0.000000586 0.000001758 -0.000001252 28 6 -0.000004480 -0.000002208 0.000004055 29 6 0.000001752 0.000002816 0.000006236 30 6 0.000000063 0.000002201 0.000000507 31 6 0.000003805 0.000001796 0.000002572 32 1 -0.000001895 -0.000001689 -0.000002101 33 1 -0.000000154 -0.000002754 0.000001615 34 1 0.000000060 -0.000001867 0.000000775 35 1 0.000001032 0.000004041 -0.000003296 36 1 0.000001210 0.000002533 -0.000005468 37 1 -0.000000019 0.000001429 -0.000006300 38 1 -0.000002443 0.000000816 0.000001882 39 1 0.000001452 0.000005013 -0.000000204 40 1 -0.000000357 -0.000001869 -0.000004417 41 1 0.000002190 0.000005630 -0.000002287 42 1 -0.000002385 -0.000006511 0.000001680 43 1 -0.000000454 -0.000004657 -0.000000949 44 1 0.000000205 0.000002077 0.000006516 45 1 -0.000001231 -0.000004411 0.000002223 46 1 0.000000983 0.000002996 0.000001046 47 1 0.000000261 -0.000002195 0.000003394 48 1 0.000000748 0.000004767 0.000001467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012426 RMS 0.000003879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007758 RMS 0.000001562 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= -1.02D-08 DEPred=-9.42D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.16D-03 DXMaxT set to 2.47D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00116 0.00276 0.00475 0.00526 0.00767 Eigenvalues --- 0.00972 0.01109 0.01303 0.01505 0.01542 Eigenvalues --- 0.01716 0.01801 0.01839 0.02025 0.02041 Eigenvalues --- 0.02060 0.02117 0.02124 0.02131 0.02162 Eigenvalues --- 0.02170 0.02172 0.02198 0.02207 0.02213 Eigenvalues --- 0.02235 0.02243 0.02258 0.02264 0.02272 Eigenvalues --- 0.02327 0.02364 0.02458 0.02695 0.03168 Eigenvalues --- 0.03925 0.04881 0.04953 0.05074 0.05467 Eigenvalues --- 0.05634 0.05688 0.05876 0.06292 0.06467 Eigenvalues --- 0.07032 0.07865 0.08191 0.09369 0.12498 Eigenvalues --- 0.14535 0.15880 0.15965 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16027 0.16040 0.16146 0.16414 0.16974 Eigenvalues --- 0.17439 0.19027 0.20313 0.21941 0.22183 Eigenvalues --- 0.22675 0.23049 0.23577 0.23744 0.24001 Eigenvalues --- 0.24209 0.24272 0.24676 0.24923 0.24986 Eigenvalues --- 0.25019 0.25303 0.25828 0.25999 0.26983 Eigenvalues --- 0.27669 0.28363 0.29247 0.29736 0.31076 Eigenvalues --- 0.32415 0.33048 0.33410 0.34137 0.34324 Eigenvalues --- 0.34356 0.34522 0.34579 0.34888 0.35302 Eigenvalues --- 0.35349 0.35377 0.35406 0.35508 0.35578 Eigenvalues --- 0.35679 0.35799 0.35858 0.35937 0.36516 Eigenvalues --- 0.36642 0.41123 0.41455 0.41955 0.42224 Eigenvalues --- 0.42946 0.43313 0.44958 0.45234 0.46112 Eigenvalues --- 0.46402 0.46782 0.47014 0.47069 0.47525 Eigenvalues --- 0.47856 0.48186 0.48640 0.50581 0.51477 Eigenvalues --- 0.52448 0.53079 0.54420 0.55464 0.59686 Eigenvalues --- 0.61568 0.64257 1.22257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.71097953D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.49635 -0.53758 0.04124 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023614 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32232 -0.00001 -0.00002 -0.00002 -0.00004 3.32228 R2 3.23525 0.00000 0.00001 0.00001 0.00001 3.23526 R3 2.56777 -0.00000 -0.00000 -0.00000 -0.00001 2.56777 R4 2.53619 0.00000 0.00001 0.00000 0.00001 2.53620 R5 2.66432 0.00000 0.00001 0.00001 0.00001 2.66433 R6 1.84054 -0.00000 -0.00000 0.00000 -0.00000 1.84054 R7 2.57117 0.00000 0.00000 0.00000 0.00000 2.57118 R8 2.73606 0.00000 -0.00000 0.00001 0.00000 2.73606 R9 2.54554 -0.00001 -0.00001 -0.00001 -0.00002 2.54552 R10 2.45579 0.00000 -0.00000 0.00000 0.00000 2.45580 R11 2.60237 -0.00000 -0.00001 -0.00000 -0.00001 2.60237 R12 2.51009 0.00000 0.00000 0.00000 0.00001 2.51010 R13 2.50084 0.00000 0.00001 0.00001 0.00001 2.50085 R14 2.56037 -0.00000 -0.00000 -0.00000 -0.00001 2.56037 R15 2.20902 -0.00000 -0.00000 -0.00000 -0.00000 2.20902 R16 2.94566 -0.00001 -0.00001 -0.00002 -0.00003 2.94564 R17 2.92135 0.00000 -0.00001 0.00002 0.00000 2.92136 R18 2.89047 0.00001 0.00001 0.00001 0.00002 2.89049 R19 2.88142 0.00000 0.00000 0.00000 0.00001 2.88143 R20 2.83611 0.00000 0.00000 0.00001 0.00001 2.83612 R21 2.07208 0.00000 0.00001 0.00000 0.00001 2.07209 R22 2.06744 0.00000 -0.00000 0.00000 -0.00000 2.06744 R23 2.06174 -0.00000 0.00000 -0.00000 0.00000 2.06174 R24 2.63537 0.00000 0.00000 0.00001 0.00001 2.63538 R25 2.63901 -0.00000 -0.00001 -0.00000 -0.00001 2.63900 R26 2.06126 0.00000 -0.00000 0.00000 -0.00000 2.06126 R27 2.06565 -0.00000 0.00000 -0.00000 0.00000 2.06565 R28 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 R29 2.61699 -0.00000 0.00000 -0.00000 0.00000 2.61699 R30 2.62817 0.00000 0.00001 0.00000 0.00001 2.62818 R31 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05013 R32 2.60144 0.00000 0.00000 -0.00000 0.00000 2.60144 R33 2.76665 0.00000 0.00000 0.00000 0.00000 2.76665 R34 2.62228 0.00000 -0.00000 0.00000 -0.00000 2.62227 R35 2.04612 0.00000 -0.00000 0.00000 -0.00000 2.04612 R36 2.62071 -0.00000 -0.00001 -0.00000 -0.00001 2.62069 R37 2.04789 -0.00000 -0.00000 -0.00000 -0.00000 2.04789 R38 2.04393 0.00000 0.00000 0.00000 0.00001 2.04393 R39 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R40 2.65278 -0.00000 -0.00000 -0.00000 -0.00000 2.65278 R41 2.65216 0.00000 -0.00001 0.00000 -0.00000 2.65215 R42 2.04262 0.00000 0.00000 0.00000 0.00000 2.04262 R43 2.61458 -0.00000 -0.00000 -0.00000 -0.00000 2.61458 R44 2.05220 0.00000 0.00000 0.00000 0.00000 2.05221 R45 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R46 2.04966 -0.00000 0.00000 -0.00000 0.00000 2.04966 R47 2.65370 0.00000 -0.00000 0.00000 -0.00000 2.65370 R48 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R49 2.65154 -0.00000 -0.00000 -0.00000 -0.00001 2.65153 R50 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R51 2.69178 0.00000 0.00001 0.00000 0.00001 2.69178 A1 1.55598 0.00000 0.00000 0.00001 0.00001 1.55598 A2 1.86598 -0.00000 0.00000 -0.00002 -0.00002 1.86596 A3 2.09007 0.00000 0.00001 0.00001 0.00002 2.09008 A4 1.91100 0.00000 0.00001 0.00001 0.00001 1.91101 A5 2.26931 -0.00000 -0.00001 -0.00001 -0.00002 2.26929 A6 1.95308 0.00000 -0.00000 0.00000 -0.00000 1.95308 A7 1.77887 -0.00000 -0.00000 -0.00000 -0.00000 1.77887 A8 1.78416 0.00000 0.00000 0.00001 0.00001 1.78417 A9 1.86418 0.00000 0.00002 -0.00002 0.00000 1.86418 A10 1.89872 -0.00000 -0.00001 -0.00001 -0.00002 1.89870 A11 1.93412 -0.00000 -0.00001 -0.00000 -0.00001 1.93411 A12 1.92281 -0.00000 0.00000 -0.00000 0.00000 1.92281 A13 1.91290 -0.00000 0.00000 0.00000 0.00000 1.91290 A14 1.93003 0.00000 -0.00000 0.00003 0.00002 1.93005 A15 1.93597 0.00000 0.00001 0.00001 0.00002 1.93599 A16 1.95646 -0.00000 0.00000 -0.00000 0.00000 1.95646 A17 1.84980 -0.00000 -0.00000 -0.00000 -0.00001 1.84980 A18 1.92845 -0.00000 0.00000 -0.00001 -0.00000 1.92845 A19 1.91079 0.00000 -0.00001 0.00000 -0.00000 1.91079 A20 1.87948 0.00000 -0.00001 -0.00000 -0.00001 1.87947 A21 1.93380 0.00000 -0.00002 0.00003 0.00001 1.93381 A22 1.90134 -0.00000 0.00000 -0.00000 -0.00000 1.90133 A23 1.87640 -0.00000 0.00001 -0.00001 -0.00000 1.87640 A24 1.89428 -0.00000 0.00000 -0.00001 -0.00001 1.89427 A25 1.95695 0.00000 0.00000 0.00001 0.00001 1.95696 A26 1.90022 0.00000 0.00000 -0.00001 -0.00001 1.90021 A27 2.14271 0.00000 0.00001 0.00000 0.00001 2.14272 A28 2.11118 -0.00000 -0.00001 -0.00000 -0.00001 2.11117 A29 2.02927 -0.00000 0.00000 -0.00000 0.00000 2.02928 A30 1.92197 -0.00000 -0.00001 -0.00000 -0.00001 1.92196 A31 1.93279 0.00000 -0.00000 0.00000 0.00000 1.93279 A32 1.92824 0.00000 0.00000 0.00000 0.00001 1.92824 A33 1.89602 0.00000 -0.00000 -0.00000 -0.00000 1.89602 A34 1.89255 0.00000 0.00000 0.00000 0.00001 1.89256 A35 1.89132 -0.00000 0.00000 0.00000 0.00000 1.89132 A36 1.98662 -0.00000 0.00001 -0.00000 0.00000 1.98663 A37 2.11185 0.00000 -0.00001 0.00001 0.00000 2.11186 A38 2.18467 -0.00000 0.00000 -0.00001 -0.00000 2.18467 A39 2.07757 0.00000 0.00000 0.00000 0.00000 2.07758 A40 2.04470 0.00000 0.00000 0.00000 0.00000 2.04471 A41 2.16084 -0.00000 -0.00001 -0.00000 -0.00001 2.16083 A42 2.13339 0.00000 0.00000 0.00000 0.00000 2.13340 A43 2.05345 -0.00000 -0.00000 -0.00000 -0.00000 2.05345 A44 2.09633 0.00000 -0.00000 -0.00000 -0.00000 2.09632 A45 2.00040 0.00000 0.00000 0.00000 0.00000 2.00041 A46 2.07949 0.00000 -0.00001 0.00000 -0.00001 2.07949 A47 2.20329 -0.00000 0.00001 -0.00000 0.00000 2.20329 A48 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 A49 2.11354 -0.00000 -0.00001 0.00000 -0.00001 2.11354 A50 2.12337 -0.00000 0.00000 -0.00000 0.00000 2.12337 A51 2.06771 -0.00000 -0.00001 -0.00000 -0.00001 2.06770 A52 2.12318 -0.00000 -0.00000 -0.00000 -0.00001 2.12318 A53 2.09230 0.00000 0.00001 0.00001 0.00001 2.09231 A54 1.93290 -0.00000 -0.00000 -0.00001 -0.00001 1.93289 A55 2.13561 0.00000 0.00000 0.00000 0.00000 2.13562 A56 2.21464 0.00000 0.00000 0.00000 0.00001 2.21464 A57 1.92866 -0.00000 -0.00001 -0.00001 -0.00001 1.92864 A58 2.10539 0.00000 0.00001 0.00001 0.00002 2.10540 A59 2.24910 0.00000 -0.00000 0.00000 -0.00000 2.24910 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00001 2.06895 A61 2.08534 0.00000 0.00000 0.00000 0.00000 2.08535 A62 2.12889 0.00000 0.00000 0.00000 0.00001 2.12889 A63 2.12338 -0.00000 0.00001 -0.00000 0.00000 2.12338 A64 2.08970 0.00000 -0.00000 0.00000 -0.00000 2.08970 A65 2.07011 0.00000 -0.00000 0.00000 -0.00000 2.07011 A66 2.01756 -0.00000 -0.00000 -0.00000 -0.00001 2.01755 A67 2.11489 0.00000 0.00001 0.00000 0.00001 2.11489 A68 2.15070 0.00000 -0.00000 0.00000 0.00000 2.15070 A69 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A70 2.09625 -0.00000 -0.00000 -0.00000 -0.00000 2.09624 A71 2.07528 0.00000 0.00000 0.00000 0.00000 2.07529 A72 2.10979 -0.00000 -0.00000 -0.00000 -0.00000 2.10978 A73 2.07064 0.00000 -0.00000 0.00000 0.00000 2.07064 A74 2.10276 0.00000 0.00000 -0.00000 0.00000 2.10276 A75 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A76 2.10192 -0.00000 0.00000 -0.00000 0.00000 2.10192 A77 2.08769 -0.00000 -0.00001 -0.00000 -0.00001 2.08769 A78 2.09507 0.00000 0.00001 0.00000 0.00001 2.09507 A79 2.10121 -0.00000 -0.00000 -0.00000 -0.00001 2.10120 A80 2.08691 -0.00000 -0.00000 0.00000 -0.00000 2.08691 A81 2.08619 -0.00000 -0.00001 -0.00000 -0.00001 2.08618 A82 2.09723 0.00000 0.00001 0.00000 0.00001 2.09723 A83 2.09977 0.00000 0.00000 0.00000 0.00000 2.09978 A84 3.14109 0.00000 -0.00003 0.00003 -0.00000 3.14109 A85 3.14193 -0.00000 0.00015 -0.00016 -0.00001 3.14192 D1 0.00748 0.00000 -0.00007 0.00015 0.00007 0.00755 D2 -3.12563 0.00000 -0.00003 0.00006 0.00003 -3.12559 D3 -0.00676 -0.00000 0.00007 -0.00015 -0.00008 -0.00684 D4 -3.13937 -0.00000 -0.00000 -0.00007 -0.00007 -3.13944 D5 -2.86213 -0.00000 -0.00000 -0.00009 -0.00009 -2.86222 D6 -0.78699 -0.00000 0.00001 -0.00011 -0.00010 -0.78709 D7 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0.00000 -0.00000 -0.00000 -0.00150 D117 0.00052 0.00000 -0.00001 0.00000 -0.00000 0.00052 D118 -3.14055 0.00000 -0.00000 0.00001 0.00000 -3.14055 D119 3.14059 0.00000 -0.00001 -0.00000 -0.00001 3.14058 D120 -0.00048 0.00000 -0.00001 0.00000 -0.00001 -0.00048 D121 -0.00009 -0.00000 0.00001 -0.00001 0.00000 -0.00009 D122 3.14097 -0.00000 0.00001 -0.00001 -0.00000 3.14097 D123 3.14114 -0.00000 0.00000 -0.00000 0.00000 3.14115 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001399 0.000006 NO RMS Displacement 0.000236 0.000004 NO Predicted change in Energy=-2.976501D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746618 -1.477852 2.592307 2 9 0 -3.556001 -1.004373 1.737625 3 9 0 -6.957260 -0.992185 -1.487857 4 8 0 -0.810647 0.371661 -1.218273 5 7 0 -2.229917 1.998727 0.844717 6 7 0 1.594214 -1.032374 0.203035 7 7 0 -2.013461 2.780486 -0.247643 8 7 0 -3.904007 3.422150 0.833680 9 7 0 8.773172 0.633961 -1.723104 10 6 0 -1.520151 -0.155667 -0.119932 11 6 0 -0.846081 -1.513705 0.242151 12 6 0 -1.405524 0.829253 1.066089 13 6 0 -2.987125 -0.391672 -0.483117 14 6 0 -0.756113 -2.420112 -0.980674 15 6 0 0.509910 -1.324732 0.856980 16 6 0 -3.938730 -0.803715 0.449369 17 6 0 -3.445428 -0.192452 -1.787143 18 6 0 2.680169 -0.904118 1.040109 19 6 0 -5.274082 -1.011725 0.147076 20 6 0 -4.774868 -0.390188 -2.144541 21 6 0 -3.364606 2.387349 1.457865 22 6 0 2.403776 -1.107910 2.373215 23 6 0 -5.669026 -0.797356 -1.165795 24 6 0 3.987121 -0.576461 0.467430 25 6 0 -3.046115 3.614412 -0.197233 26 6 0 5.136803 -0.473584 1.266353 27 6 0 4.106722 -0.357464 -0.913669 28 6 0 6.365119 -0.162951 0.710454 29 6 0 5.331258 -0.046503 -1.480578 30 6 0 6.474080 0.053855 -0.672703 31 6 0 7.736696 0.372661 -1.249910 32 1 0 -1.491653 -1.979737 0.996055 33 1 0 -0.361471 1.143018 1.157897 34 1 0 -1.722411 0.377655 2.007352 35 1 0 -0.105168 -1.972229 -1.732638 36 1 0 -1.744349 -2.574621 -1.421554 37 1 0 -0.346169 -3.394247 -0.704973 38 1 0 -1.050015 1.313437 -1.284435 39 1 0 -2.722266 0.120954 -2.532650 40 1 0 -5.977285 -1.326298 0.907946 41 1 0 -5.120117 -0.233493 -3.159749 42 1 0 -3.741689 1.894970 2.344002 43 1 0 3.075744 -1.068893 3.218787 44 1 0 -3.171797 4.394585 -0.934727 45 1 0 5.072646 -0.641196 2.337401 46 1 0 3.218427 -0.435164 -1.531185 47 1 0 7.248065 -0.086636 1.336324 48 1 0 5.414596 0.121296 -2.549358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412164 0.000000 3 F 8.731172 4.687478 0.000000 4 O 4.512903 4.262367 6.301873 0.000000 5 N 4.899024 3.402116 6.060878 2.986236 0.000000 6 N 2.574003 5.374054 8.717135 3.126466 4.921718 7 N 5.815222 4.543773 6.341319 2.862049 1.360607 8 N 6.980767 4.531262 5.847927 4.804672 2.197460 9 N 9.354576 12.910045 15.816010 9.600690 11.380872 10 C 3.773945 2.883662 5.668610 1.409901 2.464900 11 C 2.839227 3.136802 6.372709 2.385100 3.822992 12 C 3.504824 2.904771 6.376680 2.404492 1.447860 13 C 4.957708 2.372914 4.139093 2.420782 2.837344 14 C 3.989016 4.151245 6.383607 2.802396 5.003028 15 C 1.758077 4.172505 7.833740 2.988026 4.307225 16 C 5.196069 1.358804 3.591642 3.734627 3.306059 17 C 6.197184 3.618761 3.614155 2.753889 3.633927 18 C 2.545016 6.275858 9.963856 4.348989 5.707332 19 C 6.515003 2.341304 2.346588 4.868283 4.337795 20 C 7.355784 4.115103 2.357217 4.141670 4.595581 21 C 5.755772 3.408618 5.745058 4.212769 1.347033 22 C 1.712025 5.994467 10.126711 5.041868 5.784341 23 C 7.466384 3.596885 1.342099 4.997319 4.867002 24 C 3.978500 7.661278 11.125441 5.172921 6.739844 25 C 6.935237 5.033571 6.179280 4.068818 2.088607 26 C 4.694724 8.721735 12.414547 6.500767 7.781944 27 C 4.983717 8.134198 11.097039 4.980455 6.985453 28 C 6.069422 10.009580 13.527971 7.449659 8.863719 29 C 6.297307 9.500406 12.324855 6.161709 8.170760 30 C 6.768326 10.369766 13.496651 7.312038 9.046804 31 C 8.188297 11.762082 14.759125 8.547402 10.313337 32 H 2.794596 2.400582 6.084237 3.300923 4.049212 33 H 3.186590 3.892607 7.420481 2.538294 2.078800 34 H 3.143435 2.311883 6.441785 3.352015 2.058436 35 H 4.435662 4.988759 6.926152 2.501218 5.189009 36 H 4.849629 3.965876 5.448205 3.097369 5.127112 37 H 3.967217 4.688369 7.077382 3.829005 5.918971 38 H 5.103755 4.559063 6.344511 0.973970 2.528850 39 H 6.391755 4.494076 4.501760 2.333394 3.895517 40 H 6.933319 2.579655 2.609953 5.839351 5.010245 41 H 8.309823 5.198556 2.597293 4.765193 5.419577 42 H 5.619830 2.967889 5.775700 4.858115 2.131683 43 H 2.446334 6.795443 11.082398 6.071798 6.572407 44 H 7.891734 6.036375 6.607040 4.673259 3.129488 45 H 4.413557 8.657088 12.628319 6.948513 7.907257 46 H 4.919372 7.543341 10.191014 4.120961 6.422864 47 H 6.766224 10.850397 14.511626 8.466336 9.717127 48 H 7.126290 10.005846 12.467135 6.370881 8.572227 6 7 8 9 10 6 N 0.000000 7 N 5.268428 0.000000 8 N 7.104289 2.270496 0.000000 9 N 7.617356 11.096667 13.229588 0.000000 10 C 3.251490 2.980043 4.403739 10.447304 0.000000 11 C 2.487619 4.476913 5.836393 10.050111 1.558763 12 C 3.634412 2.429566 3.608260 10.555737 1.545915 13 C 4.676534 3.326569 4.137616 11.869881 1.529581 14 C 2.975067 5.400415 6.879908 10.034233 2.540146 15 C 1.299551 4.943725 6.481982 8.875517 2.538152 16 C 5.543143 4.127830 4.243446 12.976093 2.567800 17 C 5.483089 3.641284 4.488247 12.246683 2.547084 18 C 1.377114 6.104489 7.881027 6.864817 4.421376 19 C 6.868555 5.016803 4.691245 14.266436 3.859550 20 C 6.818264 4.612674 4.915498 13.593229 3.840212 21 C 6.152967 2.211088 1.323395 12.669593 3.515450 22 C 2.317494 6.442088 7.917053 7.770659 4.745498 23 C 7.394835 5.196836 4.991736 14.523647 4.326518 24 C 2.450258 6.912844 8.853978 5.400911 5.554466 25 C 6.579171 1.328288 1.354888 12.284418 4.067928 26 C 3.740699 8.000465 9.853943 4.835978 6.807194 27 C 2.831118 6.909918 9.028316 4.838787 5.686162 28 C 4.875952 8.932098 10.877641 3.515109 7.928876 29 C 4.215684 7.965983 10.132988 3.516905 6.986062 30 C 5.075422 8.924884 11.014504 2.593393 8.016058 31 C 6.466471 10.092954 12.212562 1.168963 9.340513 32 H 3.323997 4.947605 5.918294 10.935807 2.138568 33 H 3.077141 2.717704 4.224822 9.591715 2.159159 34 H 4.030352 3.308068 3.925025 11.141779 2.202426 35 H 2.741907 5.332456 7.079300 9.252958 2.811208 36 H 4.020425 5.488867 6.761025 11.000190 2.756052 37 H 3.188732 6.412203 7.841488 10.021249 3.494125 38 H 3.835015 2.038480 4.132596 9.856425 1.932708 39 H 5.238906 3.577257 4.860718 11.535321 2.709761 40 H 7.609920 5.823484 5.181868 15.110956 4.721542 41 H 7.551739 5.216870 5.548885 13.994281 4.712356 42 H 6.451739 3.238446 2.153996 13.219426 3.900169 43 H 3.360212 7.261809 8.635689 7.731926 5.753545 44 H 7.311720 2.102175 2.146863 12.547754 4.908831 45 H 4.099759 8.282710 9.967560 5.639824 7.052602 46 H 2.449948 6.273798 8.438040 5.659951 4.952158 47 H 5.843354 9.823706 11.701834 3.493610 8.888591 48 H 4.847880 8.218590 10.448777 3.496505 7.353198 11 12 13 14 15 11 C 0.000000 12 C 2.545841 0.000000 13 C 2.523696 2.528273 0.000000 14 C 1.524785 3.894785 3.056067 0.000000 15 C 1.500812 2.890029 3.859497 2.485889 0.000000 16 C 3.179859 3.076371 1.394583 3.845362 4.497555 17 C 3.552513 3.653221 1.396500 3.584030 4.890618 18 C 3.666439 4.438259 5.890760 4.264955 2.218215 19 C 4.457377 4.381726 2.451893 4.864917 5.835794 20 C 4.732226 4.811202 2.440565 4.650330 6.149096 21 C 4.799912 2.533605 3.410699 5.988522 5.399304 22 C 3.907387 4.468998 6.142756 4.791174 2.435715 23 C 5.075063 5.079824 2.797002 5.177288 6.522959 24 C 4.928389 5.604913 7.041150 5.290966 3.578080 25 C 5.597392 3.470538 4.016705 6.501797 6.176716 26 C 6.158388 6.673795 8.310569 6.600346 4.722306 27 C 5.215657 5.976002 7.106984 5.282630 4.124059 28 C 7.351547 7.841801 9.430875 7.659415 5.971154 29 C 6.578753 7.255115 8.385080 6.552863 5.508488 30 C 7.541815 8.106344 9.473587 7.647945 6.309656 31 C 8.913399 9.442061 10.778335 8.944265 7.716642 32 H 1.096504 2.811183 2.635591 2.154625 2.110599 33 H 2.851599 1.094040 3.455758 4.174341 2.634321 34 H 2.731506 1.091024 2.897206 4.205892 3.033930 35 H 2.158469 4.167985 3.516410 1.090770 2.739287 36 H 2.168028 4.229602 2.681496 1.093096 3.440294 37 H 2.164115 4.700728 4.004912 1.092248 2.730469 38 H 3.219439 2.426064 2.702204 3.757398 3.738845 39 H 3.727158 3.896976 2.129206 3.568109 4.901690 40 H 5.177611 5.056916 3.427774 5.658970 6.487395 41 H 5.610637 5.725848 3.426227 5.345484 7.001580 42 H 4.941800 2.868184 3.713584 6.211849 5.536588 43 H 4.943574 5.321544 7.135903 5.843321 3.496725 44 H 6.457700 4.453603 4.811062 7.230335 7.033902 45 H 6.338980 6.763516 8.542687 6.938919 4.845351 46 H 4.563792 5.452110 6.293585 4.476612 3.718969 47 H 8.291498 8.706117 10.400121 8.653349 6.867706 48 H 7.047115 7.751561 8.667261 6.855449 6.144110 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.645967 6.784008 0.000000 19 C 1.384851 2.785029 8.004948 0.000000 20 C 2.756538 1.390771 8.123036 2.426321 0.000000 21 C 3.395522 4.146322 6.895476 4.113146 4.762445 22 C 6.634840 7.236009 1.376624 7.994651 8.512237 23 C 2.367006 2.386707 8.636346 1.387647 1.386812 24 C 7.929129 7.776461 1.464050 9.276958 9.144919 25 C 4.553537 4.144814 7.398545 5.146215 4.776758 26 C 9.118210 9.113592 2.504315 10.484698 10.482480 27 C 8.172289 7.604285 2.480148 9.463230 8.966536 28 C 10.327054 10.123522 3.773176 11.683698 11.502259 29 C 9.498986 8.783251 3.757344 10.772843 10.133743 30 C 10.508144 9.984953 4.271440 11.824839 11.353516 31 C 11.856938 11.209276 5.695859 13.158587 12.566684 32 H 2.769491 3.841591 4.308480 3.995570 4.813473 33 H 4.133831 4.468504 3.668272 5.458793 5.721441 34 H 2.955506 4.206186 4.686279 4.243273 5.210115 35 H 4.563198 3.785223 4.072725 5.583329 4.947587 36 H 3.384046 2.949924 5.331672 4.166804 3.805063 37 H 4.577101 4.585629 4.290079 5.539560 5.541670 38 H 3.979081 2.873747 4.922940 5.029746 4.185290 39 H 3.350707 1.084881 6.557568 3.869839 2.150598 40 H 2.153855 3.867740 8.668749 1.082762 3.411713 41 H 3.840125 2.165713 8.884425 3.400653 1.083696 42 H 3.303235 4.638045 7.125679 3.952668 5.141636 43 H 7.546048 8.267597 2.220420 8.897093 9.531949 44 H 5.433805 4.673585 8.137675 5.900685 5.189175 45 H 9.208473 9.474746 2.734234 10.582513 10.822400 46 H 7.435276 6.673184 2.668557 8.675926 8.016920 47 H 11.244788 11.140827 4.649913 12.612464 12.520363 48 H 9.865735 8.898283 4.627401 11.081621 10.210322 21 22 23 24 25 21 C 0.000000 22 C 6.806536 0.000000 23 C 4.726128 8.819930 0.000000 24 C 7.988305 2.534055 9.795784 0.000000 25 C 2.084818 7.655641 5.223167 8.214110 0.000000 26 C 8.971932 3.016115 11.080889 1.403792 9.263582 27 C 8.305355 3.777142 9.788888 1.403460 8.212927 28 C 10.086139 4.398859 12.196041 2.425887 10.181537 29 C 9.496112 4.954639 11.030372 2.425344 9.231991 30 C 10.333647 5.214853 12.182887 2.807520 10.175351 31 C 11.603013 6.615070 13.456945 4.231950 11.308673 32 H 4.774167 4.222679 4.849955 5.680281 5.927461 33 H 3.264531 3.766997 6.110215 4.726902 3.892490 34 H 2.652850 4.400701 5.198585 5.990029 4.133883 35 H 6.309451 4.888750 5.714731 4.851318 6.497476 36 H 5.961328 5.810203 4.315920 6.356937 6.441870 37 H 6.871367 4.718557 5.940455 5.300174 7.527869 38 H 3.745775 5.583010 5.079841 5.658046 3.234334 39 H 4.633935 7.200967 3.375645 7.382597 4.214653 40 H 4.573803 8.510986 2.162223 10.002284 5.850110 41 H 5.592226 9.380152 2.143617 9.808967 5.280564 42 H 1.081604 6.839947 4.825134 8.328505 3.146137 43 H 7.518282 1.080766 9.786178 2.939908 8.430878 44 H 3.129004 8.503349 5.765917 8.827653 1.080909 45 H 9.007380 2.709607 11.299570 2.163180 9.510460 46 H 7.761271 4.044822 8.902332 2.146000 7.577795 47 H 10.897897 5.058189 13.176378 3.410082 11.046252 48 H 9.912983 5.899806 11.207357 3.409627 9.450820 26 27 28 29 30 26 C 0.000000 27 C 2.413928 0.000000 28 C 1.383574 2.788542 0.000000 29 C 2.786726 1.384763 2.425500 0.000000 30 C 2.413803 2.414877 1.404280 1.403131 0.000000 31 C 3.715797 3.717909 2.451760 2.452557 1.424430 32 H 6.802792 6.133565 8.069148 7.511539 8.388871 33 H 5.732031 5.148552 6.866788 6.386209 7.159758 34 H 6.951438 6.561368 8.208674 7.880342 8.629600 35 H 6.222390 4.584560 7.148902 5.772926 6.965270 36 H 7.680459 6.277640 8.724969 7.513926 8.660961 37 H 6.517621 5.393871 7.581959 6.636425 7.642399 38 H 6.926520 5.433352 7.819432 6.527522 7.653285 39 H 8.749335 7.034562 9.652922 8.123678 9.382787 40 H 11.152512 10.292916 12.398681 11.628674 12.626946 41 H 11.173738 9.497094 12.119987 10.587059 11.861424 42 H 9.251972 8.791100 10.442753 10.035691 10.809817 43 H 2.900750 4.318129 4.234672 5.311935 5.287055 44 H 9.878090 8.692483 10.697220 9.608494 10.580810 45 H 1.085980 3.403376 2.132173 3.872661 3.392321 46 H 3.392324 1.084634 3.873076 2.148877 3.402265 47 H 2.147569 3.873480 1.084956 3.407447 2.157540 48 H 3.871783 2.148307 3.407442 1.085077 2.156128 31 32 33 34 35 31 C 0.000000 32 H 9.784710 0.000000 33 H 8.483589 3.324922 0.000000 34 H 10.004222 2.575513 1.777501 0.000000 35 H 8.199168 3.060746 4.257422 4.703716 0.000000 36 H 9.930063 2.502514 4.731465 4.524799 1.773856 37 H 8.934162 2.491278 4.904823 4.845409 1.770964 38 H 8.836998 4.029973 2.543250 3.487645 3.448075 39 H 10.540335 4.287082 4.498678 4.655880 3.445379 40 H 13.986281 4.533832 6.139817 4.713396 6.470832 41 H 13.012015 5.786694 6.571267 6.214245 5.496323 42 H 12.123817 4.678993 3.660348 2.548149 6.693169 43 H 6.616025 5.160551 4.577583 5.155809 5.954059 44 H 11.630582 6.868973 4.780135 5.185777 7.111765 45 H 4.581906 6.832344 5.839887 6.878937 6.719123 46 H 4.598527 5.563947 4.747366 6.131378 3.667347 47 H 2.671763 8.948870 7.710313 9.007512 8.188041 48 H 2.672807 8.042423 6.939064 8.471492 5.959670 36 37 38 39 40 36 H 0.000000 37 H 1.772056 0.000000 38 H 3.951948 4.795150 0.000000 39 H 3.075221 4.619836 2.403431 0.000000 40 H 4.990253 6.211874 6.004392 4.952513 0.000000 41 H 4.460719 6.229516 4.740836 2.503712 4.298267 42 H 6.176247 6.985815 4.555090 5.288486 4.175729 43 H 6.858081 5.701986 6.555638 8.252980 9.346848 44 H 7.130529 8.288719 3.757357 4.584687 6.632851 45 H 8.021178 6.796976 7.377348 9.222739 11.163049 46 H 5.405409 4.705863 4.619317 6.050127 9.555344 47 H 9.729310 8.531094 8.814006 10.696707 13.290227 48 H 7.732426 6.996229 6.694208 8.136880 11.992641 41 42 43 44 45 41 H 0.000000 42 H 6.059842 0.000000 43 H 10.419009 7.485127 0.000000 44 H 5.492338 4.162080 9.280789 0.000000 45 H 11.587808 9.171951 2.224271 10.199841 0.000000 46 H 8.498483 8.299989 4.794184 8.032260 4.294943 47 H 13.160857 11.212353 4.681533 11.567737 2.458077 48 H 10.558344 10.532257 6.337055 9.725954 4.957694 46 47 48 46 H 0.000000 47 H 4.958030 0.000000 48 H 2.483844 4.301553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932431 0.0608563 0.0595583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6314884728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= -0.000008 0.000006 0.000011 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1625 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1351 251. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990381 A.U. after 6 cycles NFock= 6 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 -0.000001987 -0.000002006 -0.000004492 2 9 0.000000538 -0.000002991 -0.000003756 3 9 0.000002436 0.000002672 -0.000003709 4 8 0.000004232 0.000002948 0.000000291 5 7 0.000003464 0.000000011 0.000002249 6 7 0.000000444 0.000001669 -0.000003108 7 7 0.000001297 -0.000002740 0.000003434 8 7 0.000004103 0.000004283 0.000008698 9 7 0.000001187 0.000003656 0.000004466 10 6 -0.000001822 -0.000000350 0.000000277 11 6 -0.000002662 -0.000001103 -0.000005462 12 6 -0.000000327 -0.000001019 0.000004632 13 6 0.000000310 0.000000956 -0.000001604 14 6 0.000000153 0.000000545 -0.000004910 15 6 -0.000000080 -0.000004619 0.000003886 16 6 -0.000002116 -0.000001368 -0.000001782 17 6 -0.000000147 0.000003086 -0.000003858 18 6 -0.000002394 -0.000001593 0.000000387 19 6 0.000002578 -0.000000562 -0.000001833 20 6 0.000001022 0.000003781 -0.000001898 21 6 -0.000007656 -0.000007472 -0.000001347 22 6 0.000001376 -0.000006108 -0.000000875 23 6 -0.000001952 0.000002016 -0.000005771 24 6 0.000000757 -0.000000445 0.000002192 25 6 -0.000004996 -0.000002359 0.000007369 26 6 0.000000574 -0.000002245 0.000002467 27 6 0.000001297 0.000002239 -0.000002622 28 6 -0.000000260 -0.000001543 0.000004990 29 6 -0.000000426 0.000002596 0.000001968 30 6 0.000000510 0.000001885 0.000001108 31 6 -0.000001654 0.000001348 0.000005594 32 1 -0.000000388 -0.000000646 -0.000003840 33 1 0.000000465 -0.000003482 0.000001461 34 1 -0.000000809 -0.000002563 0.000000699 35 1 0.000001127 0.000003439 -0.000003602 36 1 0.000001207 0.000002512 -0.000005119 37 1 0.000000096 0.000001852 -0.000005758 38 1 -0.000000482 0.000002613 0.000001363 39 1 0.000000852 0.000004702 -0.000000210 40 1 -0.000000877 -0.000001783 -0.000004708 41 1 0.000001355 0.000005558 -0.000002697 42 1 -0.000000491 -0.000003371 0.000001453 43 1 -0.000001143 -0.000006311 -0.000000539 44 1 0.000000797 0.000001049 0.000007272 45 1 -0.000000866 -0.000004038 0.000000751 46 1 0.000001337 0.000002972 0.000000990 47 1 -0.000000690 -0.000002382 0.000003287 48 1 0.000000713 0.000004707 0.000002216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008698 RMS 0.000003015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003982 RMS 0.000000991 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= -2.18D-09 DEPred=-2.98D-09 R= 7.34D-01 Trust test= 7.34D-01 RLast= 8.01D-04 DXMaxT set to 2.47D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00127 0.00258 0.00478 0.00501 0.00712 Eigenvalues --- 0.00972 0.01107 0.01300 0.01503 0.01527 Eigenvalues --- 0.01604 0.01801 0.01844 0.02029 0.02041 Eigenvalues --- 0.02076 0.02118 0.02126 0.02149 0.02161 Eigenvalues --- 0.02171 0.02173 0.02198 0.02207 0.02213 Eigenvalues --- 0.02233 0.02243 0.02258 0.02264 0.02272 Eigenvalues --- 0.02341 0.02409 0.02464 0.02870 0.03905 Eigenvalues --- 0.04229 0.04904 0.05029 0.05186 0.05501 Eigenvalues --- 0.05635 0.05694 0.05924 0.06315 0.06513 Eigenvalues --- 0.07052 0.08009 0.08201 0.09390 0.12490 Eigenvalues --- 0.14606 0.15779 0.15953 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16014 Eigenvalues --- 0.16038 0.16086 0.16148 0.16448 0.16932 Eigenvalues --- 0.17220 0.19046 0.19909 0.21689 0.22019 Eigenvalues --- 0.22648 0.22851 0.23479 0.23852 0.24073 Eigenvalues --- 0.24195 0.24278 0.24677 0.24938 0.24986 Eigenvalues --- 0.25021 0.25362 0.25922 0.26122 0.26932 Eigenvalues --- 0.27678 0.28258 0.29651 0.29793 0.31057 Eigenvalues --- 0.32257 0.33109 0.33481 0.34168 0.34375 Eigenvalues --- 0.34376 0.34517 0.34588 0.34888 0.35307 Eigenvalues --- 0.35353 0.35377 0.35409 0.35495 0.35573 Eigenvalues --- 0.35677 0.35852 0.35922 0.36110 0.36544 Eigenvalues --- 0.36584 0.41295 0.41484 0.42028 0.42235 Eigenvalues --- 0.42972 0.43194 0.44889 0.45114 0.46119 Eigenvalues --- 0.46663 0.46945 0.47050 0.47236 0.47529 Eigenvalues --- 0.48051 0.48317 0.48606 0.51206 0.51345 Eigenvalues --- 0.52311 0.53077 0.54372 0.55658 0.60234 Eigenvalues --- 0.61460 0.64683 1.22325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.15039680D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01008 -0.01008 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32228 -0.00000 -0.00000 -0.00002 -0.00002 3.32227 R2 3.23526 0.00000 0.00000 0.00000 0.00000 3.23526 R3 2.56777 -0.00000 -0.00000 -0.00000 -0.00000 2.56777 R4 2.53620 -0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66433 0.00000 0.00000 0.00001 0.00001 2.66434 R6 1.84054 0.00000 -0.00000 0.00000 0.00000 1.84054 R7 2.57118 -0.00000 0.00000 -0.00000 -0.00000 2.57117 R8 2.73606 -0.00000 0.00000 -0.00000 -0.00000 2.73606 R9 2.54552 0.00000 -0.00000 -0.00000 -0.00000 2.54552 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.60237 0.00000 -0.00000 -0.00000 -0.00000 2.60237 R12 2.51010 0.00000 0.00000 0.00000 0.00000 2.51010 R13 2.50085 -0.00000 0.00000 0.00000 0.00000 2.50085 R14 2.56037 -0.00000 -0.00000 -0.00000 -0.00000 2.56036 R15 2.20902 0.00000 -0.00000 -0.00000 -0.00000 2.20902 R16 2.94564 -0.00000 -0.00000 -0.00001 -0.00001 2.94562 R17 2.92136 0.00000 0.00000 0.00000 0.00000 2.92136 R18 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R19 2.88143 0.00000 0.00000 0.00000 0.00000 2.88143 R20 2.83612 0.00000 0.00000 0.00001 0.00001 2.83613 R21 2.07209 -0.00000 0.00000 0.00000 0.00000 2.07209 R22 2.06744 0.00000 -0.00000 0.00000 0.00000 2.06744 R23 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R24 2.63538 -0.00000 0.00000 0.00000 0.00000 2.63538 R25 2.63900 0.00000 -0.00000 -0.00000 -0.00000 2.63900 R26 2.06126 0.00000 -0.00000 0.00000 0.00000 2.06126 R27 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R28 2.06405 -0.00000 -0.00000 -0.00000 -0.00000 2.06405 R29 2.61699 -0.00000 0.00000 -0.00000 -0.00000 2.61699 R30 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R31 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R32 2.60144 -0.00000 0.00000 0.00000 0.00000 2.60144 R33 2.76665 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62227 0.00000 -0.00000 0.00000 0.00000 2.62228 R35 2.04612 0.00000 -0.00000 0.00000 0.00000 2.04612 R36 2.62069 0.00000 -0.00000 -0.00000 -0.00000 2.62069 R37 2.04789 0.00000 -0.00000 -0.00000 -0.00000 2.04789 R38 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R39 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R40 2.65278 0.00000 -0.00000 0.00000 0.00000 2.65278 R41 2.65215 0.00000 -0.00000 0.00000 0.00000 2.65216 R42 2.04262 -0.00000 0.00000 -0.00000 -0.00000 2.04262 R43 2.61458 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R44 2.05221 -0.00000 0.00000 0.00000 0.00000 2.05221 R45 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R46 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R47 2.65370 0.00000 -0.00000 0.00000 0.00000 2.65371 R48 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R49 2.65153 0.00000 -0.00000 -0.00000 -0.00000 2.65153 R50 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.081762D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746621 -1.477822 2.592317 2 9 0 -3.556018 -1.004314 1.737613 3 9 0 -6.957231 -0.992247 -1.487919 4 8 0 -0.810625 0.371681 -1.218254 5 7 0 -2.229936 1.998738 0.844731 6 7 0 1.594203 -1.032341 0.203046 7 7 0 -2.013521 2.780482 -0.247647 8 7 0 -3.903989 3.422203 0.833782 9 7 0 8.773171 0.633917 -1.723131 10 6 0 -1.520151 -0.155649 -0.119925 11 6 0 -0.846090 -1.513683 0.242167 12 6 0 -1.405530 0.829273 1.066099 13 6 0 -2.987121 -0.391663 -0.483134 14 6 0 -0.756118 -2.420107 -0.980646 15 6 0 0.509904 -1.324709 0.856999 16 6 0 -3.938735 -0.803695 0.449349 17 6 0 -3.445402 -0.192484 -1.787173 18 6 0 2.680167 -0.904106 1.040110 19 6 0 -5.274079 -1.011724 0.147040 20 6 0 -4.774835 -0.390248 -2.144589 21 6 0 -3.364611 2.387354 1.457908 22 6 0 2.403789 -1.107921 2.373215 23 6 0 -5.669003 -0.797396 -1.165846 24 6 0 3.987119 -0.576457 0.467423 25 6 0 -3.046156 3.614431 -0.197182 26 6 0 5.136806 -0.473601 1.266342 27 6 0 4.106715 -0.357447 -0.913676 28 6 0 6.365122 -0.162978 0.710440 29 6 0 5.331252 -0.046497 -1.480587 30 6 0 6.474079 0.053839 -0.672717 31 6 0 7.736695 0.372634 -1.249926 32 1 0 -1.491666 -1.979701 0.996078 33 1 0 -0.361476 1.143040 1.157888 34 1 0 -1.722401 0.377684 2.007371 35 1 0 -0.105155 -1.972240 -1.732604 36 1 0 -1.744349 -2.574610 -1.421540 37 1 0 -0.346190 -3.394243 -0.704924 38 1 0 -1.050045 1.313441 -1.284455 39 1 0 -2.722231 0.120911 -2.532674 40 1 0 -5.977293 -1.326283 0.907906 41 1 0 -5.120066 -0.233586 -3.159808 42 1 0 -3.741670 1.894974 2.344054 43 1 0 3.075768 -1.068926 3.218780 44 1 0 -3.171849 4.394615 -0.934663 45 1 0 5.072652 -0.641223 2.337389 46 1 0 3.218417 -0.435129 -1.531188 47 1 0 7.248072 -0.086680 1.336306 48 1 0 5.414586 0.121311 -2.549366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412191 0.000000 3 F 8.731177 4.687479 0.000000 4 O 4.512885 4.262359 6.301888 0.000000 5 N 4.899022 3.402066 6.060905 2.986247 0.000000 6 N 2.573997 5.374054 8.717109 3.126430 4.921711 7 N 5.815233 4.543703 6.341295 2.862055 1.360606 8 N 6.980750 4.531231 5.848072 4.804732 2.197459 9 N 9.354573 12.910052 15.815982 9.600667 11.380906 10 C 3.773944 2.883649 5.668610 1.409905 2.464902 11 C 2.839229 3.136802 6.372688 2.385096 3.822985 12 C 3.504823 2.904750 6.376702 2.404490 1.447860 13 C 4.957718 2.372910 4.139091 2.420792 2.837353 14 C 3.989009 4.151246 6.383566 2.802411 5.003033 15 C 1.758069 4.172512 7.833727 2.988011 4.307224 16 C 5.196087 1.358803 3.591640 3.734633 3.306048 17 C 6.197183 3.618759 3.614155 2.753907 3.633969 18 C 2.545014 6.275871 9.963842 4.348962 5.707345 19 C 6.515018 2.341306 2.346587 4.868291 4.337794 20 C 7.355785 4.115105 2.357217 4.141690 4.595628 21 C 5.755754 3.408561 5.745131 4.212794 1.347032 22 C 1.712028 5.994500 10.126720 5.041858 5.784376 23 C 7.466391 3.596887 1.342100 4.997332 4.867028 24 C 3.978500 7.661290 11.125424 5.172893 6.739864 25 C 6.935237 5.033508 6.179319 4.068860 2.088603 26 C 4.694720 8.721751 12.414536 6.500743 7.781974 27 C 4.983719 8.134203 11.097011 4.980424 6.985468 28 C 6.069417 10.009593 13.527955 7.449635 8.863751 29 C 6.297307 9.500410 12.324826 6.161683 8.170781 30 C 6.768324 10.369775 13.496628 7.312014 9.046832 31 C 8.188294 11.762090 14.759100 8.547379 10.313368 32 H 2.794600 2.400584 6.084218 3.300921 4.049188 33 H 3.186595 3.892597 7.420495 2.538264 2.078805 34 H 3.143427 2.311891 6.441833 3.352019 2.058431 35 H 4.435641 4.988762 6.926125 2.501241 5.189029 36 H 4.849631 3.965883 5.448158 3.097385 5.127113 37 H 3.967204 4.688362 7.077325 3.829019 5.918968 38 H 5.103775 4.559034 6.344482 0.973970 2.528875 39 H 6.391746 4.494073 4.501762 2.333415 3.895569 40 H 6.933342 2.579661 2.609949 5.839358 5.010233 41 H 8.309818 5.198557 2.597298 4.765213 5.419636 42 H 5.619799 2.967846 5.775803 4.858136 2.131683 43 H 2.446339 6.795485 11.082417 6.071793 6.572455 44 H 7.891737 6.036314 6.607079 4.673308 3.129484 45 H 4.413551 8.657107 12.628313 6.948490 7.907289 46 H 4.919378 7.543341 10.190980 4.120927 6.422869 47 H 6.766218 10.850413 14.511614 8.466314 9.717163 48 H 7.126291 10.005846 12.467099 6.370855 8.572243 6 7 8 9 10 6 N 0.000000 7 N 5.268435 0.000000 8 N 7.104288 2.270499 0.000000 9 N 7.617359 11.096734 13.229616 0.000000 10 C 3.251476 2.980032 4.403779 10.447304 0.000000 11 C 2.487619 4.476903 5.836414 10.050112 1.558758 12 C 3.634400 2.429567 3.608262 10.555753 1.545918 13 C 4.676520 3.326538 4.137691 11.869872 1.529583 14 C 2.975068 5.400415 6.879959 10.034226 2.540149 15 C 1.299553 4.943735 6.481988 8.875521 2.538150 16 C 5.543135 4.127781 4.243490 12.976091 2.567797 17 C 5.483060 3.641284 4.488393 12.246655 2.547089 18 C 1.377113 6.104524 7.881030 6.864817 4.421374 19 C 6.868541 5.016756 4.691318 14.266426 3.859547 20 C 6.818234 4.612675 4.915673 13.593197 3.840217 21 C 6.152953 2.211089 1.323395 12.669621 3.515460 22 C 2.317494 6.442145 7.917067 7.770655 4.745512 23 C 7.394810 5.196811 4.991873 14.523622 4.326518 24 C 2.450260 6.912890 8.853987 5.400910 5.554465 25 C 6.579179 1.328290 1.354886 12.284481 4.067944 26 C 3.740699 8.000525 9.853953 4.835979 6.807196 27 C 2.831125 6.909956 9.028331 4.838784 5.686158 28 C 4.875952 8.932164 10.877655 3.515112 7.928877 29 C 4.215691 7.966030 10.133009 3.516901 6.986061 30 C 5.075426 8.924944 11.014523 2.593392 8.016058 31 C 6.466475 10.093018 12.212586 1.168962 9.340514 32 H 3.324000 4.947577 5.918295 10.935811 2.138560 33 H 3.077123 2.717719 4.224811 9.591728 2.159150 34 H 4.030337 3.308065 3.925014 11.141783 2.202439 35 H 2.741891 5.332478 7.079371 9.252935 2.811219 36 H 4.020422 5.488851 6.761086 11.000173 2.756054 37 H 3.188749 6.412201 7.841523 10.021256 3.494124 38 H 3.835022 2.038496 4.132651 9.856457 1.932707 39 H 5.238870 3.577280 4.860875 11.535285 2.709768 40 H 7.609913 5.823427 5.181911 15.110954 4.721539 41 H 7.551701 5.216886 5.549089 13.994235 4.712361 42 H 6.451714 3.238447 2.153996 13.219436 3.900178 43 H 3.360212 7.261882 8.635709 7.731918 5.753564 44 H 7.311736 2.102175 2.146861 12.547829 4.908850 45 H 4.099756 8.282773 9.967565 5.639827 7.052604 46 H 2.449960 6.273819 8.438054 5.659946 4.952151 47 H 5.843355 9.823779 11.701849 3.493615 8.888594 48 H 4.847888 8.218630 10.448800 3.496501 7.353195 11 12 13 14 15 11 C 0.000000 12 C 2.545836 0.000000 13 C 2.523689 2.528287 0.000000 14 C 1.524786 3.894788 3.056056 0.000000 15 C 1.500816 2.890026 3.859497 2.485890 0.000000 16 C 3.179853 3.076376 1.394584 3.845351 4.497557 17 C 3.552493 3.653248 1.396500 3.583997 4.890606 18 C 3.666440 4.438266 5.890757 4.264947 2.218215 19 C 4.457365 4.381736 2.451891 4.864893 5.835791 20 C 4.732204 4.811233 2.440565 4.650288 6.149082 21 C 4.799903 2.533600 3.410730 5.988528 5.399294 22 C 3.907394 4.469026 6.142774 4.791162 2.435716 23 C 5.075042 5.079845 2.796999 5.177251 6.522948 24 C 4.928391 5.604923 7.041145 5.290959 3.578083 25 C 5.597399 3.470539 4.016721 6.501826 6.176728 26 C 6.158388 6.673810 8.310570 6.600333 4.722306 27 C 5.215662 5.976008 7.106972 5.282632 4.124068 28 C 7.351548 7.841817 9.430873 7.659404 5.971154 29 C 6.578759 7.255124 8.385069 6.552865 5.508497 30 C 7.541818 8.106357 9.473580 7.647940 6.309661 31 C 8.913402 9.442075 10.778328 8.944261 7.716646 32 H 1.096505 2.811166 2.635586 2.154629 2.110601 33 H 2.851592 1.094041 3.455760 4.174338 2.634317 34 H 2.731508 1.091024 2.897245 4.205899 3.033922 35 H 2.158467 4.167996 3.516408 1.090770 2.739277 36 H 2.168031 4.229605 2.681482 1.093095 3.440298 37 H 2.164114 4.700725 4.004896 1.092247 2.730471 38 H 3.219441 2.426086 2.702177 3.757403 3.738864 39 H 3.727137 3.897005 2.129205 3.568076 4.901673 40 H 5.177603 5.056922 3.427774 5.658953 6.487397 41 H 5.610610 5.725882 3.426226 5.345433 7.001560 42 H 4.941786 2.868176 3.713629 6.211850 5.536567 43 H 4.943582 5.321582 7.135928 5.843306 3.496726 44 H 6.457714 4.453604 4.811077 7.230374 7.033920 45 H 6.338978 6.763533 8.542691 6.938901 4.845346 46 H 4.563801 5.452109 6.293569 4.476624 3.718983 47 H 8.291498 8.706137 10.400123 8.653335 6.867704 48 H 7.047122 7.751567 8.667245 6.855456 6.144120 16 17 18 19 20 16 C 0.000000 17 C 2.370440 0.000000 18 C 6.645972 6.783991 0.000000 19 C 1.384850 2.785029 8.004948 0.000000 20 C 2.756541 1.390773 8.123018 2.426322 0.000000 21 C 3.395527 4.146402 6.895477 4.113171 4.762540 22 C 6.634865 7.236014 1.376624 7.994672 8.512242 23 C 2.367006 2.386706 8.636334 1.387649 1.386811 24 C 7.929131 7.776439 1.464052 9.276955 9.144896 25 C 4.553519 4.144885 7.398571 5.146206 4.776837 26 C 9.118217 9.113576 2.504314 10.484700 10.482463 27 C 8.172285 7.604254 2.480153 9.463218 8.966502 28 C 10.327059 10.123503 3.773174 11.683697 11.502238 29 C 9.498982 8.783221 3.757347 10.772830 10.133709 30 C 10.508144 9.984929 4.271441 11.824832 11.353488 31 C 11.856937 11.209250 5.695859 13.158579 12.566654 32 H 2.769485 3.841576 4.308484 3.995559 4.813455 33 H 4.133835 4.468513 3.668279 5.458800 5.721457 34 H 2.955542 4.206232 4.686276 4.243313 5.210167 35 H 4.563196 3.785202 4.072699 5.583317 4.947559 36 H 3.384036 2.949880 5.331664 4.166779 3.805008 37 H 4.577080 4.585590 4.290078 5.539524 5.541617 38 H 3.979054 2.873721 4.922966 5.029715 4.185266 39 H 3.350708 1.084881 6.557542 3.869839 2.150599 40 H 2.153855 3.867741 8.668756 1.082762 3.411713 41 H 3.840127 2.165713 8.884399 3.400655 1.083696 42 H 3.303264 4.638134 7.125665 3.952726 5.141749 43 H 7.546082 8.267610 2.220420 8.897123 9.531962 44 H 5.433786 4.673659 8.137706 5.900674 5.189258 45 H 9.208484 9.474736 2.734232 10.582520 10.822389 46 H 7.435267 6.673147 2.668563 8.675909 8.016879 47 H 11.244797 11.140813 4.649911 12.612467 12.520347 48 H 9.865726 8.898247 4.627404 11.081603 10.210281 21 22 23 24 25 21 C 0.000000 22 C 6.806554 0.000000 23 C 4.726198 8.819940 0.000000 24 C 7.988315 2.534054 9.795768 0.000000 25 C 2.084815 7.655682 5.223203 8.214147 0.000000 26 C 8.971948 3.016109 11.080879 1.403792 9.263627 27 C 8.305364 3.777145 9.788861 1.403461 8.212963 28 C 10.086159 4.398851 12.196028 2.425885 10.181589 29 C 9.496126 4.954639 11.030345 2.425344 9.232036 30 C 10.333667 5.214849 12.182866 2.807519 10.175403 31 C 11.603037 6.615065 13.456923 4.231948 11.308732 32 H 4.774137 4.222686 4.849938 5.680286 5.927446 33 H 3.264529 3.767033 6.110227 4.726911 3.892492 34 H 2.652836 4.400717 5.198633 5.990029 4.133874 35 H 6.309476 4.888722 5.714707 4.851292 6.497530 36 H 5.961339 5.810198 4.315875 6.356927 6.441892 37 H 6.871359 4.718538 5.940403 5.300178 7.527890 38 H 3.745806 5.583056 5.079811 5.658075 3.234374 39 H 4.634023 7.200963 3.375644 7.382566 4.214751 40 H 4.573807 8.511014 2.162223 10.002288 5.850080 41 H 5.592339 9.380149 2.143618 9.808933 5.280671 42 H 1.081604 6.839948 4.825232 8.328499 3.146133 43 H 7.518313 1.080766 9.786199 2.939907 8.430931 44 H 3.129001 8.503394 5.765952 8.827696 1.080909 45 H 9.007395 2.709597 11.299566 2.163180 9.510504 46 H 7.761273 4.044828 8.902299 2.146002 7.577822 47 H 10.897921 5.058180 13.176369 3.410081 11.046309 48 H 9.912997 5.899807 11.207323 3.409628 9.450863 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.383573 2.788543 0.000000 29 C 2.786726 1.384763 2.425501 0.000000 30 C 2.413803 2.414877 1.404281 1.403130 0.000000 31 C 3.715797 3.717908 2.451761 2.452556 1.424430 32 H 6.802795 6.133575 8.069150 7.511548 8.388877 33 H 5.732050 5.148551 6.866805 6.386212 7.159769 34 H 6.951441 6.561367 8.208677 7.880343 8.629602 35 H 6.222359 4.584544 7.148872 5.772913 6.965248 36 H 7.680445 6.277634 8.724954 7.513918 8.660949 37 H 6.517614 5.393893 7.581955 6.636446 7.642407 38 H 6.926558 5.433371 7.819470 6.527545 7.653317 39 H 8.749310 7.034521 9.652894 8.123639 9.382754 40 H 11.152522 10.292911 12.398689 11.628669 12.626947 41 H 11.173711 9.497049 12.119956 10.587012 11.861384 42 H 9.251970 8.791095 10.442753 10.035691 10.809820 43 H 2.900742 4.318130 4.234661 5.311931 5.287047 44 H 9.878143 8.692527 10.697282 9.608550 10.580873 45 H 1.085981 3.403378 2.132172 3.872662 3.392322 46 H 3.392326 1.084633 3.873076 2.148876 3.402264 47 H 2.147568 3.873481 1.084957 3.407448 2.157542 48 H 3.871784 2.148306 3.407444 1.085078 2.156129 31 32 33 34 35 31 C 0.000000 32 H 9.784716 0.000000 33 H 8.483600 3.324910 0.000000 34 H 10.004225 2.575503 1.777500 0.000000 35 H 8.199148 3.060747 4.257419 4.703726 0.000000 36 H 9.930050 2.502527 4.731460 4.524815 1.773856 37 H 8.934172 2.491275 4.904819 4.845404 1.770965 38 H 8.837031 4.029968 2.543266 3.487667 3.448094 39 H 10.540301 4.287068 4.498685 4.655921 3.445356 40 H 13.986280 4.533826 6.139825 4.713431 6.470824 41 H 13.011973 5.786673 6.571284 6.214299 5.496286 42 H 12.123823 4.678959 3.660342 2.548131 6.693185 43 H 6.616016 5.160559 4.577632 5.155833 5.954028 44 H 11.630652 6.868965 4.780136 5.185769 7.111833 45 H 4.581906 6.832343 5.839911 6.878941 6.719087 46 H 4.598525 5.563960 4.747355 6.131374 3.667343 47 H 2.671764 8.948872 7.710335 9.007516 8.188009 48 H 2.672807 8.042434 6.939061 8.471491 5.959664 36 37 38 39 40 36 H 0.000000 37 H 1.772056 0.000000 38 H 3.951935 4.795160 0.000000 39 H 3.075176 4.619800 2.403411 0.000000 40 H 4.990236 6.211843 6.004362 4.952513 0.000000 41 H 4.460653 6.229453 4.740814 2.503712 4.298269 42 H 6.176258 6.985797 4.555118 5.288576 4.175767 43 H 6.858074 5.701961 6.555694 8.252983 9.346886 44 H 7.130561 8.288754 3.757398 4.584795 6.632816 45 H 8.021161 6.796958 7.377389 9.222720 11.163065 46 H 5.405409 4.705900 4.619322 6.050078 9.555334 47 H 9.729293 8.531086 8.814050 10.696684 13.290238 48 H 7.732420 6.996259 6.694223 8.136834 11.992630 41 42 43 44 45 41 H 0.000000 42 H 6.059970 0.000000 43 H 10.419014 7.485139 0.000000 44 H 5.492456 4.162077 9.280845 0.000000 45 H 11.587788 9.171946 2.224258 10.199891 0.000000 46 H 8.498430 8.299981 4.794188 8.032295 4.294945 47 H 13.160830 11.212356 4.681520 11.567803 2.458076 48 H 10.558290 10.532258 6.337053 9.726009 4.957696 46 47 48 46 H 0.000000 47 H 4.958030 0.000000 48 H 2.483842 4.301556 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932401 0.0608562 0.0595585 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6302178648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= -0.000000 0.000005 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1333 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 1299 813. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990381 A.U. after 5 cycles NFock= 5 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 -0.000000488 -0.000005058 -0.000001842 2 9 -0.000000097 -0.000003378 -0.000003135 3 9 0.000002658 0.000002675 -0.000003988 4 8 0.000001036 0.000002274 0.000000861 5 7 0.000001020 -0.000005573 -0.000000605 6 7 0.000000664 -0.000000308 -0.000003148 7 7 0.000000622 0.000000273 0.000005767 8 7 -0.000001570 -0.000002922 0.000003613 9 7 0.000001696 0.000004094 0.000004509 10 6 -0.000001228 0.000000792 -0.000001213 11 6 -0.000001383 -0.000002241 -0.000002919 12 6 -0.000001292 -0.000002207 0.000002122 13 6 0.000001696 0.000001414 -0.000000491 14 6 0.000000421 0.000001610 -0.000004397 15 6 -0.000000540 -0.000001758 0.000000119 16 6 -0.000001243 -0.000000159 -0.000002768 17 6 -0.000000532 0.000003075 -0.000003735 18 6 -0.000001240 -0.000002362 -0.000000298 19 6 0.000001906 -0.000000887 -0.000002115 20 6 0.000002716 0.000004365 -0.000002173 21 6 -0.000002197 -0.000000008 0.000005043 22 6 -0.000000630 -0.000004015 -0.000001021 23 6 -0.000002893 0.000001608 -0.000004529 24 6 -0.000000186 -0.000000550 0.000001546 25 6 -0.000000659 0.000001250 0.000007509 26 6 -0.000000282 -0.000002490 0.000002754 27 6 0.000001114 0.000001966 -0.000000665 28 6 0.000001012 -0.000001109 0.000003735 29 6 -0.000000405 0.000002810 0.000001179 30 6 0.000000576 0.000001938 0.000002493 31 6 -0.000002000 0.000000673 0.000005225 32 1 0.000000146 -0.000001020 -0.000004448 33 1 -0.000000333 -0.000002498 0.000001744 34 1 -0.000000877 -0.000003508 0.000000237 35 1 0.000001048 0.000003192 -0.000003723 36 1 0.000001118 0.000002502 -0.000004917 37 1 0.000000305 0.000001569 -0.000005935 38 1 0.000000117 0.000002585 0.000001733 39 1 0.000000939 0.000004607 -0.000000517 40 1 -0.000000806 -0.000001789 -0.000004783 41 1 0.000001119 0.000005562 -0.000002574 42 1 -0.000000177 -0.000003120 0.000001941 43 1 -0.000001537 -0.000006090 -0.000000298 44 1 0.000000531 0.000001037 0.000006966 45 1 -0.000000831 -0.000003978 0.000000470 46 1 0.000000948 0.000002815 0.000000905 47 1 -0.000000849 -0.000002366 0.000003046 48 1 0.000000866 0.000004706 0.000002723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007509 RMS 0.000002645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002923 RMS 0.000000565 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= -9.95D-10 DEPred=-1.08D-09 R= 9.20D-01 Trust test= 9.20D-01 RLast= 2.61D-04 DXMaxT set to 2.47D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00124 0.00272 0.00478 0.00516 0.00615 Eigenvalues --- 0.00973 0.01070 0.01299 0.01499 0.01542 Eigenvalues --- 0.01582 0.01802 0.01850 0.02028 0.02041 Eigenvalues --- 0.02089 0.02118 0.02126 0.02144 0.02154 Eigenvalues --- 0.02171 0.02172 0.02201 0.02207 0.02213 Eigenvalues --- 0.02235 0.02245 0.02258 0.02267 0.02273 Eigenvalues --- 0.02373 0.02458 0.02591 0.02961 0.03903 Eigenvalues --- 0.04863 0.04992 0.05136 0.05425 0.05629 Eigenvalues --- 0.05691 0.05707 0.05922 0.06414 0.06533 Eigenvalues --- 0.07110 0.08082 0.08192 0.09377 0.11958 Eigenvalues --- 0.14620 0.15825 0.15960 0.15995 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16009 0.16015 Eigenvalues --- 0.16039 0.16072 0.16169 0.16460 0.16950 Eigenvalues --- 0.17096 0.19052 0.19708 0.21920 0.22170 Eigenvalues --- 0.22643 0.22986 0.23456 0.23932 0.24061 Eigenvalues --- 0.24205 0.24282 0.24681 0.24975 0.24995 Eigenvalues --- 0.25033 0.25540 0.25878 0.26086 0.27247 Eigenvalues --- 0.27635 0.28227 0.29644 0.29777 0.31390 Eigenvalues --- 0.32265 0.33270 0.33589 0.34202 0.34376 Eigenvalues --- 0.34422 0.34519 0.34588 0.34887 0.35314 Eigenvalues --- 0.35353 0.35378 0.35432 0.35504 0.35567 Eigenvalues --- 0.35674 0.35853 0.35920 0.36305 0.36557 Eigenvalues --- 0.36621 0.41324 0.41480 0.42006 0.42236 Eigenvalues --- 0.42961 0.43387 0.44939 0.45099 0.46092 Eigenvalues --- 0.46685 0.46921 0.47084 0.47473 0.47593 Eigenvalues --- 0.48033 0.48294 0.48600 0.50676 0.51456 Eigenvalues --- 0.52390 0.53107 0.54457 0.55668 0.60149 Eigenvalues --- 0.61566 0.64793 1.22551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.69579620D-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= 1.23870457D-03 Quartic linear search produced a step of -0.06741. Iteration 1 RMS(Cart)= 0.00003609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32227 0.00000 0.00000 -0.00001 -0.00000 3.32226 R2 3.23526 -0.00000 -0.00000 0.00000 0.00000 3.23526 R3 2.56777 0.00000 0.00000 -0.00000 -0.00000 2.56776 R4 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R5 2.66434 0.00000 -0.00000 0.00000 0.00000 2.66434 R6 1.84054 0.00000 -0.00000 0.00000 0.00000 1.84054 R7 2.57117 -0.00000 0.00000 -0.00000 -0.00000 2.57117 R8 2.73606 -0.00000 0.00000 -0.00000 -0.00000 2.73606 R9 2.54552 0.00000 0.00000 0.00000 0.00000 2.54553 R10 2.45580 0.00000 -0.00000 0.00000 0.00000 2.45580 R11 2.60237 0.00000 0.00000 -0.00000 -0.00000 2.60237 R12 2.51010 0.00000 -0.00000 0.00000 0.00000 2.51011 R13 2.50085 -0.00000 -0.00000 -0.00000 -0.00000 2.50085 R14 2.56036 -0.00000 0.00000 -0.00000 -0.00000 2.56036 R15 2.20902 0.00000 0.00000 0.00000 0.00000 2.20902 R16 2.94562 0.00000 0.00000 0.00000 0.00000 2.94563 R17 2.92136 -0.00000 -0.00000 -0.00000 -0.00000 2.92136 R18 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R19 2.88143 -0.00000 -0.00000 -0.00000 -0.00000 2.88143 R20 2.83613 0.00000 -0.00000 0.00000 0.00000 2.83613 R21 2.07209 -0.00000 -0.00000 -0.00000 -0.00000 2.07209 R22 2.06744 0.00000 -0.00000 0.00000 0.00000 2.06744 R23 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R24 2.63538 -0.00000 -0.00000 -0.00000 -0.00000 2.63538 R25 2.63900 0.00000 0.00000 0.00000 0.00000 2.63900 R26 2.06126 0.00000 -0.00000 0.00000 0.00000 2.06126 R27 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R28 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 R29 2.61699 -0.00000 0.00000 -0.00000 -0.00000 2.61699 R30 2.62818 -0.00000 -0.00000 -0.00000 -0.00000 2.62818 R31 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R32 2.60144 0.00000 -0.00000 0.00000 0.00000 2.60144 R33 2.76666 0.00000 -0.00000 0.00000 0.00000 2.76666 R34 2.62228 0.00000 -0.00000 0.00000 0.00000 2.62228 R35 2.04612 0.00000 -0.00000 0.00000 0.00000 2.04612 R36 2.62069 0.00000 0.00000 0.00000 0.00000 2.62069 R37 2.04789 0.00000 0.00000 0.00000 0.00000 2.04789 R38 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R39 2.04235 -0.00000 -0.00000 0.00000 0.00000 2.04235 R40 2.65278 0.00000 -0.00000 0.00000 0.00000 2.65278 R41 2.65216 0.00000 -0.00000 0.00000 0.00000 2.65216 R42 2.04262 -0.00000 0.00000 -0.00000 -0.00000 2.04262 R43 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R44 2.05221 -0.00000 -0.00000 -0.00000 -0.00000 2.05221 R45 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R46 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R47 2.65371 0.00000 -0.00000 0.00000 0.00000 2.65371 R48 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R49 2.65153 0.00000 0.00000 0.00000 0.00000 2.65153 R50 2.05050 -0.00000 -0.00000 0.00000 0.00000 2.05050 R51 2.69178 -0.00000 0.00000 -0.00000 -0.00000 2.69178 A1 1.55599 -0.00000 -0.00000 0.00000 0.00000 1.55599 A2 1.86595 0.00000 0.00000 -0.00000 -0.00000 1.86595 A3 2.09009 0.00000 -0.00000 0.00000 0.00000 2.09009 A4 1.91101 -0.00000 -0.00000 -0.00000 -0.00000 1.91101 A5 2.26928 0.00000 0.00000 0.00000 0.00000 2.26929 A6 1.95308 -0.00000 0.00000 -0.00000 -0.00000 1.95308 A7 1.77886 0.00000 0.00000 -0.00000 -0.00000 1.77886 A8 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A9 1.86418 0.00000 0.00000 0.00000 0.00000 1.86419 A10 1.89869 0.00000 0.00000 -0.00000 -0.00000 1.89869 A11 1.93411 0.00000 -0.00000 0.00000 0.00000 1.93411 A12 1.92281 -0.00000 0.00000 -0.00000 -0.00000 1.92281 A13 1.91289 0.00000 0.00000 -0.00000 -0.00000 1.91289 A14 1.93007 -0.00000 -0.00000 0.00000 0.00000 1.93007 A15 1.93600 0.00000 -0.00000 0.00001 0.00001 1.93600 A16 1.95646 0.00000 0.00000 0.00000 0.00000 1.95646 A17 1.84979 -0.00000 0.00000 -0.00000 -0.00000 1.84979 A18 1.92845 -0.00000 0.00000 -0.00001 -0.00001 1.92844 A19 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91080 A20 1.87947 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14080 D101 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D102 0.00325 -0.00000 0.00000 -0.00001 -0.00001 0.00324 D103 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D104 -3.13832 -0.00000 0.00000 -0.00001 -0.00001 -3.13832 D105 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D106 0.00183 -0.00000 -0.00000 0.00000 0.00000 0.00183 D107 0.00026 -0.00000 -0.00000 0.00000 0.00000 0.00026 D108 -3.13980 -0.00000 -0.00000 0.00000 0.00000 -3.13979 D109 -0.00056 -0.00000 -0.00000 0.00000 0.00000 -0.00056 D110 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D111 3.13797 0.00000 -0.00000 0.00001 0.00001 3.13797 D112 -0.00209 0.00000 -0.00000 0.00000 0.00000 -0.00208 D113 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D114 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D115 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D117 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D118 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D119 3.14058 0.00000 -0.00000 0.00000 0.00000 3.14058 D120 -0.00048 0.00000 -0.00000 0.00000 0.00000 -0.00048 D121 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D122 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D123 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D124 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.578349D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746617 -1.477847 2.592301 2 9 0 -3.555992 -1.004286 1.737610 3 9 0 -6.957227 -0.992272 -1.487903 4 8 0 -0.810625 0.371704 -1.218268 5 7 0 -2.229941 1.998738 0.844734 6 7 0 1.594199 -1.032341 0.203034 7 7 0 -2.013568 2.780470 -0.247660 8 7 0 -3.903998 3.422202 0.833832 9 7 0 8.773180 0.633914 -1.723099 10 6 0 -1.520151 -0.155634 -0.119939 11 6 0 -0.846094 -1.513673 0.242146 12 6 0 -1.405521 0.829282 1.066089 13 6 0 -2.987120 -0.391643 -0.483143 14 6 0 -0.756112 -2.420093 -0.980669 15 6 0 0.509899 -1.324709 0.856988 16 6 0 -3.938726 -0.803672 0.449350 17 6 0 -3.445408 -0.192479 -1.787183 18 6 0 2.680163 -0.904118 1.040100 19 6 0 -5.274068 -1.011716 0.147049 20 6 0 -4.774841 -0.390256 -2.144589 21 6 0 -3.364588 2.387370 1.457957 22 6 0 2.403787 -1.107949 2.373203 23 6 0 -5.669000 -0.797404 -1.165838 24 6 0 3.987118 -0.576465 0.467420 25 6 0 -3.046204 3.614418 -0.197164 26 6 0 5.136791 -0.473565 1.266354 27 6 0 4.106731 -0.357499 -0.913686 28 6 0 6.365110 -0.162943 0.710461 29 6 0 5.331271 -0.046550 -1.480588 30 6 0 6.474084 0.053829 -0.672703 31 6 0 7.736703 0.372622 -1.249903 32 1 0 -1.491675 -1.979690 0.996052 33 1 0 -0.361466 1.143055 1.157851 34 1 0 -1.722367 0.377694 2.007370 35 1 0 -0.105139 -1.972223 -1.732618 36 1 0 -1.744337 -2.574593 -1.421574 37 1 0 -0.346188 -3.394229 -0.704944 38 1 0 -1.050072 1.313457 -1.284482 39 1 0 -2.722242 0.120915 -2.532690 40 1 0 -5.977278 -1.326275 0.907920 41 1 0 -5.120077 -0.233610 -3.159809 42 1 0 -3.741603 1.895012 2.344133 43 1 0 3.075766 -1.068973 3.218768 44 1 0 -3.171927 4.394588 -0.934654 45 1 0 5.072622 -0.641145 2.337406 46 1 0 3.218443 -0.435213 -1.531209 47 1 0 7.248049 -0.086608 1.336339 48 1 0 5.414618 0.121223 -2.549373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412165 0.000000 3 F 8.731154 4.687480 0.000000 4 O 4.512900 4.262347 6.301892 0.000000 5 N 4.899033 3.402027 6.060904 2.986247 0.000000 6 N 2.573998 5.374029 8.717096 3.126439 4.921714 7 N 5.815261 4.543649 6.341257 2.862046 1.360605 8 N 6.980753 4.531194 5.848097 4.804749 2.197461 9 N 9.354567 12.910023 15.815989 9.600673 11.380913 10 C 3.773953 2.883635 5.668605 1.409907 2.464896 11 C 2.839231 3.136788 6.372666 2.385102 3.822980 12 C 3.504834 2.904726 6.376705 2.404488 1.447858 13 C 4.957719 2.372907 4.139088 2.420793 2.837339 14 C 3.989002 4.151251 6.383556 2.802419 5.003032 15 C 1.758066 4.172486 7.833709 2.988024 4.307224 16 C 5.196074 1.358803 3.591639 3.734631 3.306020 17 C 6.197186 3.618760 3.614154 2.753915 3.633975 18 C 2.545013 6.275842 9.963827 4.348971 5.707352 19 C 6.514996 2.341308 2.346587 4.868292 4.337776 20 C 7.355778 4.115106 2.357216 4.141698 4.595635 21 C 5.755748 3.408543 5.745183 4.212816 1.347034 22 C 1.712028 5.994472 10.126702 5.041873 5.784389 23 C 7.466374 3.596889 1.342098 4.997336 4.867025 24 C 3.978499 7.661261 11.125415 5.172901 6.739871 25 C 6.935255 5.033454 6.179297 4.068865 2.088602 26 C 4.694714 8.721710 12.414518 6.500737 7.781953 27 C 4.983722 8.134189 11.097018 4.980451 6.985507 28 C 6.069412 10.009554 13.527943 7.449632 8.863735 29 C 6.297308 9.500395 12.324837 6.161707 8.170817 30 C 6.768320 10.369746 13.496628 7.312022 9.046841 31 C 8.188288 11.762060 14.759104 8.547386 10.313377 32 H 2.794603 2.400568 6.084183 3.300924 4.049175 33 H 3.186631 3.892581 7.420492 2.538241 2.078806 34 H 3.143415 2.311886 6.441855 3.352021 2.058431 35 H 4.435631 4.988765 6.926131 2.501252 5.189033 36 H 4.849628 3.965905 5.448152 3.097388 5.127115 37 H 3.967186 4.688362 7.077305 3.829027 5.918962 38 H 5.103813 4.559014 6.344466 0.973970 2.528886 39 H 6.391756 4.494071 4.501762 2.333426 3.895583 40 H 6.933316 2.579668 2.609947 5.839358 5.010212 41 H 8.309813 5.198559 2.597298 4.765225 5.419651 42 H 5.619776 2.967869 5.775911 4.858168 2.131684 43 H 2.446339 6.795457 11.082400 6.071810 6.572475 44 H 7.891761 6.036252 6.607030 4.673306 3.129482 45 H 4.413542 8.657055 12.628283 6.948472 7.907242 46 H 4.919384 7.543341 10.190998 4.120975 6.422936 47 H 6.766210 10.850367 14.511596 8.466303 9.717131 48 H 7.126294 10.005841 12.467123 6.370890 8.572299 6 7 8 9 10 6 N 0.000000 7 N 5.268457 0.000000 8 N 7.104297 2.270500 0.000000 9 N 7.617359 11.096781 13.229637 0.000000 10 C 3.251477 2.980014 4.403785 10.447304 0.000000 11 C 2.487617 4.476893 5.836414 10.050111 1.558758 12 C 3.634395 2.429566 3.608264 10.555742 1.545917 13 C 4.676518 3.326493 4.137693 11.869874 1.529580 14 C 2.975058 5.400403 6.879972 10.034220 2.540154 15 C 1.299554 4.943747 6.481990 8.875520 2.538154 16 C 5.543124 4.127726 4.243470 12.976083 2.567790 17 C 5.483062 3.641253 4.488424 12.246669 2.547091 18 C 1.377113 6.104558 7.881039 6.864813 4.421375 19 C 6.868526 5.016705 4.691310 14.266419 3.859541 20 C 6.818231 4.612643 4.915710 13.593213 3.840217 21 C 6.152953 2.211088 1.323395 12.669614 3.515476 22 C 2.317495 6.442185 7.917076 7.770647 4.745519 23 C 7.394800 5.196769 4.991892 14.523628 4.326514 24 C 2.450262 6.912929 8.854000 5.400905 5.554466 25 C 6.579200 1.328291 1.354885 12.284531 4.067935 26 C 3.740700 8.000538 9.853930 4.835976 6.807184 27 C 2.831129 6.910029 9.028385 4.838780 5.686174 28 C 4.875954 8.932185 10.877641 3.515110 7.928868 29 C 4.215694 7.966104 10.133063 3.516899 6.986075 30 C 5.075426 8.924991 11.014543 2.593391 8.016059 31 C 6.466475 10.093067 12.212608 1.168963 9.340514 32 H 3.323999 4.947556 5.918282 10.935811 2.138557 33 H 3.077118 2.717725 4.224812 9.591708 2.159141 34 H 4.030315 3.308064 3.925014 11.141748 2.202447 35 H 2.741875 5.332475 7.079394 9.252923 2.811225 36 H 4.020412 5.488830 6.761105 11.000164 2.756061 37 H 3.188737 6.412189 7.841529 10.021250 3.494126 38 H 3.835054 2.038493 4.132670 9.856492 1.932709 39 H 5.238878 3.577263 4.860918 11.535308 2.709773 40 H 7.609896 5.823376 5.181892 15.110943 4.721533 41 H 7.551701 5.216865 5.549142 13.994261 4.712363 42 H 6.451704 3.238446 2.153994 13.219400 3.900212 43 H 3.360213 7.261932 8.635722 7.731907 5.753573 44 H 7.311762 2.102174 2.146860 12.547904 4.908834 45 H 4.099756 8.282759 9.967509 5.639823 7.052582 46 H 2.449965 6.273919 8.438142 5.659943 4.952183 47 H 5.843356 9.823785 11.701813 3.493613 8.888579 48 H 4.847892 8.218724 10.448883 3.496500 7.353218 11 12 13 14 15 11 C 0.000000 12 C 2.545835 0.000000 13 C 2.523686 2.528286 0.000000 14 C 1.524786 3.894789 3.056066 0.000000 15 C 1.500818 2.890024 3.859496 2.485886 0.000000 16 C 3.179844 3.076366 1.394584 3.845361 4.497545 17 C 3.552487 3.653257 1.396500 3.583997 4.890607 18 C 3.666439 4.438262 5.890756 4.264936 2.218214 19 C 4.457349 4.381730 2.451890 4.864895 5.835774 20 C 4.732190 4.811241 2.440564 4.650282 6.149077 21 C 4.799911 2.533602 3.410757 5.988551 5.399291 22 C 3.907395 4.469031 6.142775 4.791153 2.435715 23 C 5.075026 5.079848 2.796997 5.177246 6.522934 24 C 4.928391 5.604916 7.041145 5.290950 3.578083 25 C 5.597392 3.470538 4.016690 6.501825 6.176738 26 C 6.158387 6.673782 8.310558 6.600332 4.722304 27 C 5.215665 5.976026 7.106986 5.282615 4.124073 28 C 7.351547 7.841791 9.430864 7.659403 5.971153 29 C 6.578761 7.255137 8.385083 6.552851 5.508500 30 C 7.541817 8.106349 9.473582 7.647932 6.309660 31 C 8.913400 9.442066 10.778330 8.944252 7.716645 32 H 1.096504 2.811165 2.635577 2.154631 2.110601 33 H 2.851593 1.094041 3.455751 4.174331 2.634323 34 H 2.731508 1.091024 2.897263 4.205905 3.033903 35 H 2.158467 4.167995 3.516424 1.090771 2.739271 36 H 2.168031 4.229613 2.681498 1.093095 3.440295 37 H 2.164111 4.700722 4.004902 1.092247 2.730463 38 H 3.219450 2.426098 2.702159 3.757407 3.738893 39 H 3.727133 3.897017 2.129206 3.568074 4.901681 40 H 5.177588 5.056916 3.427774 5.658955 6.487377 41 H 5.610597 5.725895 3.426226 5.345423 7.001556 42 H 4.941807 2.868180 3.713694 6.211891 5.536558 43 H 4.943584 5.321592 7.135931 5.843294 3.496724 44 H 6.457701 4.453602 4.811032 7.230364 7.033931 45 H 6.338975 6.763486 8.542668 6.938906 4.845341 46 H 4.563805 5.452151 6.293596 4.476598 3.718991 47 H 8.291496 8.706100 10.400108 8.653338 6.867702 48 H 7.047125 7.751594 8.667269 6.855438 6.144126 16 17 18 19 20 16 C 0.000000 17 C 2.370442 0.000000 18 C 6.645959 6.783994 0.000000 19 C 1.384849 2.785031 8.004930 0.000000 20 C 2.756542 1.390772 8.123016 2.426324 0.000000 21 C 3.395537 4.146455 6.895470 4.113195 4.762601 22 C 6.634852 7.236019 1.376625 7.994653 8.512240 23 C 2.367006 2.386706 8.636323 1.387650 1.386811 24 C 7.929120 7.776446 1.464052 9.276941 9.144899 25 C 4.553471 4.144875 7.398600 5.146161 4.776826 26 C 9.118194 9.113574 2.504313 10.484676 10.482458 27 C 8.172289 7.604277 2.480155 9.463221 8.966522 28 C 10.327039 10.123505 3.773173 11.683677 11.502238 29 C 9.498986 8.783244 3.757348 10.772834 10.133732 30 C 10.508135 9.984940 4.271439 11.824823 11.353500 31 C 11.856928 11.209264 5.695855 13.158572 12.566669 32 H 2.769469 3.841561 4.308484 3.995532 4.813430 33 H 4.133824 4.468509 3.668282 5.458792 5.721454 34 H 2.955553 4.206256 4.686249 4.243328 5.210193 35 H 4.563210 3.785216 4.072680 5.583328 4.947570 36 H 3.384059 2.949877 5.331653 4.166793 3.805000 37 H 4.577085 4.585586 4.290062 5.539518 5.541605 38 H 3.979036 2.873706 4.923004 5.029697 4.185251 39 H 3.350709 1.084881 6.557553 3.869841 2.150600 40 H 2.153856 3.867743 8.668735 1.082763 3.411714 41 H 3.840129 2.165713 8.884400 3.400658 1.083696 42 H 3.303325 4.638224 7.125637 3.952808 5.141854 43 H 7.546069 8.267617 2.220422 8.897104 9.531962 44 H 5.433724 4.673627 8.137746 5.900610 5.189221 45 H 9.208450 9.474722 2.734230 10.582484 10.822372 46 H 7.435283 6.673181 2.668566 8.675923 8.016910 47 H 11.244770 11.140808 4.649910 12.612440 12.520341 48 H 9.865739 8.898281 4.627406 11.081618 10.210315 21 22 23 24 25 21 C 0.000000 22 C 6.806546 0.000000 23 C 4.726246 8.819928 0.000000 24 C 7.988308 2.534053 9.795762 0.000000 25 C 2.084813 7.655713 5.223176 8.214182 0.000000 26 C 8.971906 3.016102 11.080864 1.403792 9.263633 27 C 8.305396 3.777147 9.788872 1.403463 8.213039 28 C 10.086122 4.398844 12.196018 2.425885 10.181604 29 C 9.496155 4.954638 11.030358 2.425344 9.232115 30 C 10.333662 5.214843 12.182867 2.807516 10.175451 31 C 11.603032 6.615057 13.456927 4.231944 11.308783 32 H 4.774135 4.222689 4.849909 5.680287 5.927426 33 H 3.264525 3.767058 6.110223 4.726905 3.892495 34 H 2.652836 4.400695 5.198655 5.989999 4.133872 35 H 6.309503 4.888706 5.714717 4.851275 6.497541 36 H 5.961374 5.810190 4.315875 6.356916 6.441886 37 H 6.871373 4.718520 5.940391 5.300167 7.527885 38 H 3.745831 5.583100 5.079794 5.658113 3.234382 39 H 4.634080 7.200976 3.375645 7.382581 4.214760 40 H 4.573822 8.510991 2.162223 10.002271 5.850030 41 H 5.592409 9.380151 2.143619 9.808942 5.280676 42 H 1.081602 6.839915 4.825335 8.328468 3.146129 43 H 7.518306 1.080766 9.786187 2.939905 8.430971 44 H 3.128999 8.503436 5.765900 8.827746 1.080908 45 H 9.007321 2.709588 11.299538 2.163181 9.510478 46 H 7.761339 4.044833 8.902321 2.146003 7.577928 47 H 10.897863 5.058172 13.176353 3.410081 11.046306 48 H 9.913051 5.899807 11.207348 3.409628 9.450969 26 27 28 29 30 26 C 0.000000 27 C 2.413933 0.000000 28 C 1.383572 2.788545 0.000000 29 C 2.786729 1.384762 2.425504 0.000000 30 C 2.413802 2.414875 1.404282 1.403131 0.000000 31 C 3.715794 3.717904 2.451759 2.452554 1.424428 32 H 6.802796 6.133576 8.069151 7.511549 8.388877 33 H 5.732021 5.148564 6.866776 6.386218 7.159754 34 H 6.951388 6.561361 8.208626 7.880333 8.629570 35 H 6.222350 4.584521 7.148864 5.772893 6.965234 36 H 7.680443 6.277615 8.724951 7.513901 8.660938 37 H 6.517619 5.393866 7.581959 6.636424 7.642398 38 H 6.926578 5.433433 7.819493 6.527603 7.653355 39 H 8.749316 7.034552 9.652905 8.123671 9.382774 40 H 11.152493 10.292910 12.398664 11.628669 12.626933 41 H 11.173712 9.497073 12.119963 10.587042 11.861403 42 H 9.251899 8.791105 10.442687 10.035696 10.809787 43 H 2.900733 4.318132 4.234652 5.311930 5.287040 44 H 9.878165 8.692619 10.697316 9.608648 10.580941 45 H 1.085980 3.403381 2.132171 3.872664 3.392321 46 H 3.392328 1.084633 3.873078 2.148875 3.402263 47 H 2.147567 3.873484 1.084956 3.407451 2.157543 48 H 3.871787 2.148305 3.407448 1.085078 2.156130 31 32 33 34 35 31 C 0.000000 32 H 9.784715 0.000000 33 H 8.483583 3.324919 0.000000 34 H 10.004192 2.575508 1.777501 0.000000 35 H 8.199134 3.060749 4.257403 4.703727 0.000000 36 H 9.930038 2.502532 4.731456 4.524835 1.773857 37 H 8.934163 2.491275 4.904813 4.845402 1.770966 38 H 8.837068 4.029971 2.543267 3.487681 3.448103 39 H 10.540323 4.287057 4.498680 4.655945 3.445369 40 H 13.986268 4.533801 6.139820 4.713445 6.470835 41 H 13.011996 5.786647 6.571284 6.214327 5.496295 42 H 12.123789 4.678976 3.660331 2.548132 6.693226 43 H 6.616006 5.160561 4.577665 5.155814 5.954011 44 H 11.630726 6.868937 4.780140 5.185766 7.111837 45 H 4.581903 6.832344 5.839866 6.878868 6.719083 46 H 4.598522 5.563962 4.747391 6.131391 3.667310 47 H 2.671763 8.948873 7.710295 9.007454 8.188004 48 H 2.672807 8.042435 6.939078 8.471496 5.959642 36 37 38 39 40 36 H 0.000000 37 H 1.772056 0.000000 38 H 3.951927 4.795166 0.000000 39 H 3.075164 4.619796 2.403400 0.000000 40 H 4.990253 6.211838 6.004345 4.952515 0.000000 41 H 4.460637 6.229437 4.740803 2.503714 4.298270 42 H 6.176325 6.985827 4.555150 5.288660 4.175840 43 H 6.858065 5.701939 6.555743 8.252999 9.346862 44 H 7.130539 8.288742 3.757396 4.584782 6.632748 45 H 8.021164 6.796975 7.377392 9.222714 11.163024 46 H 5.405382 4.705856 4.619409 6.050122 9.555345 47 H 9.729294 8.531098 8.814062 10.696688 13.290206 48 H 7.732399 6.996229 6.694295 8.136877 11.992640 41 42 43 44 45 41 H 0.000000 42 H 6.060083 0.000000 43 H 10.419018 7.485100 0.000000 44 H 5.492433 4.162074 9.280899 0.000000 45 H 11.587777 9.171842 2.224245 10.199881 0.000000 46 H 8.498465 8.300028 4.794193 8.032415 4.294947 47 H 13.160832 11.212266 4.681508 11.567819 2.458075 48 H 10.558331 10.532289 6.337053 9.726136 4.957698 46 47 48 46 H 0.000000 47 H 4.958032 0.000000 48 H 2.483841 4.301559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932406 0.0608561 0.0595585 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6308315390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= -0.000001 -0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3398 489. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 1351 251. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990382 A.U. after 4 cycles NFock= 4 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 -0.000000481 -0.000004805 -0.000001483 2 9 -0.000000969 -0.000003159 -0.000002833 3 9 0.000001673 0.000002658 -0.000004285 4 8 0.000000564 0.000000914 0.000001188 5 7 0.000000188 -0.000002924 0.000001872 6 7 0.000000400 0.000000096 -0.000001969 7 7 -0.000000928 0.000000685 0.000005650 8 7 -0.000000141 -0.000001837 0.000004816 9 7 0.000001486 0.000003615 0.000004593 10 6 -0.000000761 0.000000923 -0.000001626 11 6 -0.000000245 -0.000001611 -0.000002449 12 6 0.000000025 -0.000001681 0.000001656 13 6 0.000001360 0.000000654 -0.000001246 14 6 0.000000396 0.000002189 -0.000004295 15 6 -0.000000910 -0.000001856 -0.000001955 16 6 -0.000000609 -0.000000816 -0.000003343 17 6 0.000000100 0.000003097 -0.000002317 18 6 -0.000000231 -0.000002224 -0.000000416 19 6 0.000000663 -0.000000601 -0.000003200 20 6 0.000002040 0.000004163 -0.000002318 21 6 -0.000001505 -0.000002131 0.000003839 22 6 -0.000001122 -0.000004094 -0.000001044 23 6 -0.000001360 0.000001647 -0.000003359 24 6 -0.000000489 -0.000000766 0.000000968 25 6 -0.000000056 0.000000837 0.000005269 26 6 -0.000000888 -0.000002429 0.000002100 27 6 0.000000539 0.000001668 0.000001319 28 6 0.000000929 -0.000000969 0.000002517 29 6 0.000000290 0.000002863 0.000001439 30 6 0.000000465 0.000001422 0.000003185 31 6 -0.000000869 0.000001799 0.000004702 32 1 0.000000117 -0.000001313 -0.000004631 33 1 -0.000000367 -0.000002178 0.000002409 34 1 -0.000000937 -0.000003835 -0.000000219 35 1 0.000000822 0.000003084 -0.000003577 36 1 0.000000658 0.000002497 -0.000005149 37 1 0.000000391 0.000001254 -0.000006053 38 1 0.000000103 0.000002400 0.000002293 39 1 0.000001013 0.000004542 -0.000000725 40 1 -0.000000573 -0.000001781 -0.000004811 41 1 0.000001101 0.000005598 -0.000002382 42 1 -0.000000688 -0.000004039 0.000002151 43 1 -0.000001584 -0.000006040 -0.000000408 44 1 0.000000430 0.000001401 0.000006898 45 1 -0.000000903 -0.000004066 0.000000692 46 1 0.000000591 0.000002779 0.000000791 47 1 -0.000000773 -0.000002349 0.000002862 48 1 0.000001044 0.000004716 0.000002885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006898 RMS 0.000002494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001120 RMS 0.000000282 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= -3.75D-10 DEPred=-2.58D-10 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.75D-04 DXMaxT set to 2.47D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00122 0.00273 0.00453 0.00481 0.00532 Eigenvalues --- 0.00979 0.00999 0.01311 0.01521 0.01540 Eigenvalues --- 0.01573 0.01802 0.01852 0.02028 0.02041 Eigenvalues --- 0.02088 0.02118 0.02124 0.02135 0.02158 Eigenvalues --- 0.02171 0.02172 0.02202 0.02207 0.02213 Eigenvalues --- 0.02235 0.02244 0.02258 0.02266 0.02274 Eigenvalues --- 0.02375 0.02458 0.02473 0.03085 0.03932 Eigenvalues --- 0.04869 0.05031 0.05214 0.05506 0.05635 Eigenvalues --- 0.05687 0.05770 0.05926 0.06373 0.06529 Eigenvalues --- 0.07161 0.08156 0.08326 0.09381 0.12304 Eigenvalues --- 0.14615 0.15807 0.15931 0.15995 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16030 0.16048 0.16163 0.16503 0.17029 Eigenvalues --- 0.17459 0.19050 0.20002 0.21971 0.22229 Eigenvalues --- 0.22738 0.23146 0.23522 0.23907 0.24080 Eigenvalues --- 0.24167 0.24325 0.24689 0.24897 0.24981 Eigenvalues --- 0.25010 0.25291 0.26001 0.26151 0.27215 Eigenvalues --- 0.27924 0.28329 0.29726 0.30296 0.31857 Eigenvalues --- 0.32330 0.33263 0.33615 0.34294 0.34384 Eigenvalues --- 0.34451 0.34566 0.34698 0.34896 0.35319 Eigenvalues --- 0.35370 0.35383 0.35421 0.35522 0.35584 Eigenvalues --- 0.35685 0.35840 0.35945 0.36298 0.36631 Eigenvalues --- 0.36744 0.41420 0.41881 0.42238 0.42284 Eigenvalues --- 0.42957 0.43626 0.45000 0.45510 0.46154 Eigenvalues --- 0.46422 0.46780 0.47057 0.47314 0.47505 Eigenvalues --- 0.48010 0.48559 0.49520 0.50801 0.52015 Eigenvalues --- 0.52577 0.53104 0.54496 0.55453 0.59961 Eigenvalues --- 0.61754 0.64125 1.22357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-7.00962591D-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= 1.22133618D-03 Quartic linear search produced a step of 0.12876. Iteration 1 RMS(Cart)= 0.00003534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32226 0.00000 -0.00000 -0.00000 -0.00000 3.32226 R2 3.23526 -0.00000 0.00000 -0.00000 -0.00000 3.23526 R3 2.56776 0.00000 -0.00000 -0.00000 -0.00000 2.56776 R4 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R5 2.66434 -0.00000 0.00000 -0.00000 -0.00000 2.66434 R6 1.84054 0.00000 0.00000 0.00000 0.00000 1.84054 R7 2.57117 -0.00000 -0.00000 -0.00000 -0.00000 2.57117 R8 2.73606 0.00000 -0.00000 0.00000 -0.00000 2.73606 R9 2.54553 0.00000 0.00000 0.00000 0.00000 2.54553 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.60237 0.00000 -0.00000 0.00000 0.00000 2.60237 R12 2.51011 -0.00000 0.00000 0.00000 0.00000 2.51011 R13 2.50085 0.00000 -0.00000 0.00000 0.00000 2.50085 R14 2.56036 -0.00000 -0.00000 -0.00000 -0.00000 2.56036 R15 2.20902 0.00000 0.00000 0.00000 0.00000 2.20902 R16 2.94563 0.00000 0.00000 0.00000 0.00000 2.94563 R17 2.92136 0.00000 -0.00000 0.00000 0.00000 2.92136 R18 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R19 2.88143 -0.00000 -0.00000 -0.00000 -0.00000 2.88143 R20 2.83613 0.00000 0.00000 0.00000 0.00000 2.83614 R21 2.07209 -0.00000 -0.00000 -0.00000 -0.00000 2.07209 R22 2.06744 0.00000 0.00000 0.00000 0.00000 2.06744 R23 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R24 2.63538 0.00000 -0.00000 0.00000 0.00000 2.63538 R25 2.63900 0.00000 0.00000 0.00000 0.00000 2.63900 R26 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R27 2.06565 -0.00000 -0.00000 -0.00000 -0.00000 2.06565 R28 2.06405 0.00000 -0.00000 -0.00000 -0.00000 2.06405 R29 2.61699 -0.00000 -0.00000 -0.00000 -0.00000 2.61698 R30 2.62818 -0.00000 -0.00000 -0.00000 -0.00000 2.62818 R31 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R32 2.60144 0.00000 0.00000 -0.00000 0.00000 2.60144 R33 2.76666 -0.00000 0.00000 -0.00000 0.00000 2.76666 R34 2.62228 0.00000 0.00000 0.00000 0.00000 2.62228 R35 2.04612 -0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62069 0.00000 0.00000 0.00000 0.00000 2.62069 R37 2.04789 0.00000 0.00000 0.00000 0.00000 2.04789 R38 2.04393 -0.00000 -0.00000 -0.00000 -0.00000 2.04393 R39 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R40 2.65278 0.00000 0.00000 0.00000 0.00000 2.65278 R41 2.65216 0.00000 0.00000 0.00000 0.00000 2.65216 R42 2.04262 -0.00000 -0.00000 -0.00000 -0.00000 2.04262 R43 2.61457 0.00000 -0.00000 0.00000 0.00000 2.61457 R44 2.05221 -0.00000 -0.00000 -0.00000 -0.00000 2.05220 R45 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R46 2.04966 -0.00000 -0.00000 -0.00000 -0.00000 2.04966 R47 2.65371 -0.00000 0.00000 0.00000 0.00000 2.65371 R48 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R49 2.65153 0.00000 0.00000 0.00000 0.00000 2.65153 R50 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R51 2.69178 -0.00000 -0.00000 -0.00000 -0.00000 2.69178 A1 1.55599 -0.00000 0.00000 -0.00000 -0.00000 1.55599 A2 1.86595 -0.00000 -0.00000 -0.00000 -0.00000 1.86595 A3 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A4 1.91101 -0.00000 -0.00000 -0.00000 -0.00000 1.91101 A5 2.26929 0.00000 0.00000 0.00000 0.00000 2.26929 A6 1.95308 -0.00000 -0.00000 -0.00000 -0.00000 1.95307 A7 1.77886 0.00000 -0.00000 0.00000 0.00000 1.77887 A8 1.78416 0.00000 -0.00000 0.00000 0.00000 1.78416 A9 1.86419 -0.00000 0.00000 -0.00000 -0.00000 1.86418 A10 1.89869 0.00000 -0.00000 0.00000 -0.00000 1.89869 A11 1.93411 -0.00000 0.00000 -0.00000 -0.00000 1.93411 A12 1.92281 -0.00000 -0.00000 -0.00000 -0.00000 1.92281 A13 1.91289 0.00000 -0.00000 0.00000 0.00000 1.91289 A14 1.93007 0.00000 0.00000 0.00001 0.00001 1.93007 A15 1.93600 -0.00000 0.00000 0.00000 0.00000 1.93600 A16 1.95646 0.00000 0.00000 -0.00000 -0.00000 1.95646 A17 1.84979 -0.00000 -0.00000 -0.00000 -0.00000 1.84979 A18 1.92844 -0.00000 -0.00000 -0.00000 -0.00000 1.92844 A19 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A20 1.87946 0.00000 -0.00000 0.00000 0.00000 1.87946 A21 1.93380 0.00000 -0.00000 0.00000 0.00000 1.93381 A22 1.90134 -0.00000 0.00000 0.00000 0.00000 1.90134 A23 1.87639 -0.00000 0.00000 -0.00000 -0.00000 1.87639 A24 1.89424 -0.00000 -0.00000 -0.00000 -0.00000 1.89424 A25 1.95699 -0.00000 0.00000 -0.00000 0.00000 1.95699 A26 1.90021 0.00000 0.00000 -0.00000 -0.00000 1.90021 A27 2.14271 0.00000 -0.00000 0.00000 0.00000 2.14271 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.02928 -0.00000 0.00000 -0.00000 -0.00000 2.02928 A30 1.92195 0.00000 -0.00000 0.00000 0.00000 1.92195 A31 1.93280 0.00000 0.00000 0.00000 0.00000 1.93280 A32 1.92824 -0.00000 -0.00000 -0.00000 -0.00000 1.92824 A33 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A34 1.89256 -0.00000 0.00000 -0.00000 0.00000 1.89256 A35 1.89132 0.00000 0.00000 -0.00000 0.00000 1.89132 A36 1.98663 0.00000 0.00000 0.00000 0.00000 1.98663 A37 2.11187 0.00000 0.00000 0.00000 0.00000 2.11187 A38 2.18465 -0.00000 -0.00000 -0.00000 -0.00000 2.18465 A39 2.07757 0.00000 -0.00000 0.00000 0.00000 2.07757 A40 2.04472 -0.00000 0.00000 -0.00000 -0.00000 2.04472 A41 2.16083 0.00000 -0.00000 0.00000 0.00000 2.16083 A42 2.13339 -0.00000 -0.00000 -0.00000 -0.00000 2.13339 A43 2.05345 0.00000 0.00000 -0.00000 -0.00000 2.05345 A44 2.09633 -0.00000 0.00000 0.00000 0.00000 2.09633 A45 2.00041 0.00000 0.00000 0.00000 0.00000 2.00041 A46 2.07949 0.00000 0.00000 0.00000 0.00000 2.07949 A47 2.20328 -0.00000 -0.00000 -0.00000 -0.00000 2.20328 A48 2.04627 -0.00000 -0.00000 0.00000 0.00000 2.04627 A49 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12317 0.00000 -0.00000 0.00000 0.00000 2.12317 A53 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A54 1.93289 0.00000 0.00000 -0.00000 -0.00000 1.93289 A55 2.13562 -0.00000 0.00000 0.00000 0.00000 2.13562 A56 2.21464 -0.00000 -0.00000 0.00000 0.00000 2.21464 A57 1.92864 0.00000 -0.00000 0.00000 -0.00000 1.92864 A58 2.10541 -0.00000 -0.00000 -0.00000 -0.00000 2.10541 A59 2.24910 0.00000 0.00000 0.00000 0.00000 2.24910 A60 2.06894 0.00000 -0.00000 0.00000 0.00000 2.06894 A61 2.08535 -0.00000 0.00000 -0.00000 0.00000 2.08535 A62 2.12889 -0.00000 0.00000 -0.00000 -0.00000 2.12889 A63 2.12337 0.00000 -0.00000 0.00000 -0.00000 2.12337 A64 2.08970 -0.00000 0.00000 -0.00000 -0.00000 2.08970 A65 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 A66 2.01756 -0.00000 0.00000 -0.00000 -0.00000 2.01756 A67 2.11489 -0.00000 -0.00000 -0.00000 -0.00000 2.11489 A68 2.15070 0.00000 0.00000 0.00000 0.00000 2.15070 A69 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A70 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A71 2.07529 -0.00000 -0.00000 0.00000 0.00000 2.07529 A72 2.10978 0.00000 -0.00000 -0.00000 -0.00000 2.10978 A73 2.07064 -0.00000 0.00000 -0.00000 -0.00000 2.07064 A74 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A75 2.09357 -0.00000 -0.00000 -0.00000 -0.00000 2.09357 A76 2.10192 0.00000 -0.00000 0.00000 0.00000 2.10192 A77 2.08769 0.00000 0.00000 0.00000 0.00000 2.08769 A78 2.09507 -0.00000 -0.00000 -0.00000 -0.00000 2.09507 A79 2.10120 0.00000 -0.00000 0.00000 0.00000 2.10120 A80 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A81 2.08618 0.00000 0.00000 0.00000 0.00000 2.08618 A82 2.09723 -0.00000 -0.00000 -0.00000 -0.00000 2.09723 A83 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A84 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 A85 3.14192 -0.00000 -0.00000 -0.00000 -0.00001 3.14191 D1 0.00752 0.00000 0.00000 -0.00000 0.00000 0.00752 D2 -3.12562 0.00000 -0.00000 0.00000 0.00000 -3.12562 D3 -0.00681 -0.00000 -0.00000 -0.00000 -0.00000 -0.00681 D4 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D5 -2.86233 -0.00000 -0.00000 -0.00001 -0.00002 -2.86235 D6 -0.78721 -0.00000 -0.00001 -0.00002 -0.00002 -0.78723 D7 1.33824 -0.00000 -0.00001 -0.00001 -0.00002 1.33822 D8 3.00430 0.00000 0.00000 0.00002 0.00002 3.00432 D9 0.01720 -0.00000 -0.00000 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3.13596 -0.00000 -0.00000 -0.00000 -0.00000 3.13596 D84 -0.00626 0.00000 0.00000 0.00000 0.00000 -0.00626 D85 0.00518 0.00000 -0.00000 0.00000 0.00000 0.00519 D86 3.13685 -0.00000 -0.00000 0.00000 0.00000 3.13686 D87 -3.13507 -0.00000 -0.00000 -0.00000 -0.00000 -3.13507 D88 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00341 D89 -3.10699 -0.00000 -0.00001 0.00002 0.00001 -3.10698 D90 0.03457 -0.00000 -0.00001 0.00002 0.00002 0.03458 D91 0.03321 -0.00000 -0.00001 0.00003 0.00002 0.03323 D92 -3.10842 -0.00000 -0.00001 0.00003 0.00002 -3.10840 D93 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D94 -0.00125 -0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D96 3.13782 -0.00000 0.00000 -0.00000 -0.00000 3.13782 D97 3.13976 0.00000 0.00000 0.00000 0.00000 3.13977 D98 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D99 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D100 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D101 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-3.14055 D119 3.14058 0.00000 0.00000 -0.00000 -0.00000 3.14058 D120 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D121 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D122 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D123 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14115 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-9.104816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746615 -1.477882 2.592300 2 9 0 -3.556012 -1.004233 1.737617 3 9 0 -6.957227 -0.992278 -1.487914 4 8 0 -0.810625 0.371674 -1.218279 5 7 0 -2.229920 1.998737 0.844723 6 7 0 1.594189 -1.032350 0.203034 7 7 0 -2.013566 2.780453 -0.247686 8 7 0 -3.903936 3.422252 0.833868 9 7 0 8.773155 0.633979 -1.723086 10 6 0 -1.520153 -0.155649 -0.119945 11 6 0 -0.846102 -1.513689 0.242148 12 6 0 -1.405508 0.829274 1.066076 13 6 0 -2.987122 -0.391650 -0.483148 14 6 0 -0.756120 -2.420117 -0.980661 15 6 0 0.509892 -1.324729 0.856989 16 6 0 -3.938736 -0.803648 0.449350 17 6 0 -3.445402 -0.192515 -1.787196 18 6 0 2.680155 -0.904133 1.040099 19 6 0 -5.274078 -1.011691 0.147048 20 6 0 -4.774834 -0.390291 -2.144604 21 6 0 -3.364532 2.387411 1.457985 22 6 0 2.403782 -1.107976 2.373201 23 6 0 -5.669002 -0.797409 -1.165847 24 6 0 3.987107 -0.576466 0.467421 25 6 0 -3.046176 3.614431 -0.197164 26 6 0 5.136784 -0.473588 1.266353 27 6 0 4.106712 -0.357462 -0.913680 28 6 0 6.365100 -0.162950 0.710462 29 6 0 5.331248 -0.046497 -1.480580 30 6 0 6.474065 0.053860 -0.672697 31 6 0 7.736680 0.372668 -1.249894 32 1 0 -1.491686 -1.979696 0.996057 33 1 0 -0.361449 1.143037 1.157827 34 1 0 -1.722350 0.377696 2.007362 35 1 0 -0.105141 -1.972256 -1.732610 36 1 0 -1.744344 -2.574616 -1.421569 37 1 0 -0.346202 -3.394253 -0.704927 38 1 0 -1.050079 1.313424 -1.284508 39 1 0 -2.722230 0.120855 -2.532707 40 1 0 -5.977296 -1.326225 0.907921 41 1 0 -5.120065 -0.233668 -3.159829 42 1 0 -3.741523 1.895081 2.344186 43 1 0 3.075763 -1.069005 3.218765 44 1 0 -3.171904 4.394593 -0.934661 45 1 0 5.072620 -0.641198 2.337400 46 1 0 3.218420 -0.435161 -1.531199 47 1 0 7.248043 -0.086633 1.336336 48 1 0 5.414591 0.121305 -2.549360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412190 0.000000 3 F 8.731159 4.687479 0.000000 4 O 4.512911 4.262346 6.301887 0.000000 5 N 4.899047 3.402000 6.060924 2.986253 0.000000 6 N 2.573999 5.374040 8.717088 3.126427 4.921693 7 N 5.815284 4.543612 6.341249 2.862050 1.360605 8 N 6.980760 4.531178 5.848190 4.804779 2.197462 9 N 9.354563 12.910018 15.815970 9.600649 11.380855 10 C 3.773964 2.883636 5.668603 1.409907 2.464900 11 C 2.839232 3.136811 6.372663 2.385100 3.822981 12 C 3.504848 2.904717 6.376715 2.404488 1.447858 13 C 4.957728 2.372908 4.139087 2.420790 2.837349 14 C 3.988993 4.151284 6.383553 2.802415 5.003037 15 C 1.758066 4.172505 7.833707 2.988024 4.307220 16 C 5.196089 1.358803 3.591637 3.734629 3.306015 17 C 6.197189 3.618761 3.614153 2.753911 3.634003 18 C 2.545013 6.275853 9.963822 4.348965 5.707334 19 C 6.515008 2.341307 2.346587 4.868288 4.337779 20 C 7.355781 4.115106 2.357216 4.141694 4.595663 21 C 5.755752 3.408534 5.745265 4.212841 1.347035 22 C 1.712028 5.994487 10.126702 5.041876 5.784385 23 C 7.466381 3.596888 1.342097 4.997333 4.867043 24 C 3.978498 7.661268 11.125407 5.172889 6.739840 25 C 6.935274 5.033425 6.179329 4.068886 2.088605 26 C 4.694712 8.721719 12.414512 6.500733 7.781933 27 C 4.983722 8.134189 11.097003 4.980424 6.985453 28 C 6.069410 10.009559 13.527936 7.449624 8.863706 29 C 6.297307 9.500392 12.324819 6.161678 8.170758 30 C 6.768317 10.369745 13.496613 7.312002 9.046793 31 C 8.188284 11.762056 14.759086 8.547363 10.313323 32 H 2.794602 2.400601 6.084180 3.300920 4.049176 33 H 3.186649 3.892577 7.420499 2.538236 2.078808 34 H 3.143423 2.311884 6.441873 3.352021 2.058430 35 H 4.435622 4.988793 6.926132 2.501250 5.189038 36 H 4.849623 3.965943 5.448151 3.097383 5.127125 37 H 3.967169 4.688400 7.077302 3.829024 5.918965 38 H 5.103836 4.559000 6.344449 0.973970 2.528894 39 H 6.391755 4.494072 4.501762 2.333423 3.895618 40 H 6.933333 2.579669 2.609945 5.839356 5.010209 41 H 8.309813 5.198559 2.597297 4.765221 5.419687 42 H 5.619771 2.967889 5.776036 4.858199 2.131685 43 H 2.446338 6.795472 11.082401 6.071814 6.572472 44 H 7.891781 6.036218 6.607052 4.673324 3.129484 45 H 4.413540 8.657068 12.628282 6.948477 7.907239 46 H 4.919383 7.543337 10.190979 4.120935 6.422871 47 H 6.766209 10.850374 14.511591 8.466300 9.717110 48 H 7.126294 10.005835 12.467101 6.370853 8.572228 6 7 8 9 10 6 N 0.000000 7 N 5.268445 0.000000 8 N 7.104281 2.270498 0.000000 9 N 7.617358 11.096734 13.229554 0.000000 10 C 3.251468 2.980011 4.403811 10.447284 0.000000 11 C 2.487617 4.476892 5.836436 10.050111 1.558759 12 C 3.634374 2.429568 3.608267 10.555697 1.545918 13 C 4.676511 3.326483 4.137744 11.869856 1.529579 14 C 2.975060 5.400402 6.880009 10.034230 2.540156 15 C 1.299555 4.943749 6.481993 8.875519 2.538155 16 C 5.543126 4.127701 4.243500 12.976071 2.567790 17 C 5.483048 3.641261 4.488515 12.246646 2.547090 18 C 1.377113 6.104553 7.881014 6.864811 4.421370 19 C 6.868526 5.016683 4.691360 14.266407 3.859540 20 C 6.818219 4.612647 4.915815 13.593190 3.840215 21 C 6.152933 2.211087 1.323395 12.669538 3.515502 22 C 2.317496 6.442196 7.917058 7.770642 4.745521 23 C 7.394794 5.196761 4.991979 14.523611 4.326514 24 C 2.450262 6.912912 8.853958 5.400903 5.554457 25 C 6.579189 1.328291 1.354884 12.284467 4.067949 26 C 3.740700 8.000537 9.853893 4.835974 6.807181 27 C 2.831130 6.909982 9.028324 4.838779 5.686154 28 C 4.875955 8.932173 10.877592 3.515107 7.928861 29 C 4.215694 7.966051 10.132991 3.516899 6.986053 30 C 5.075425 8.924955 11.014476 2.593390 8.016043 31 C 6.466473 10.093024 12.212532 1.168963 9.340495 32 H 3.324000 4.947552 5.918302 10.935812 2.138556 33 H 3.077086 2.717735 4.224806 9.591652 2.159139 34 H 4.030293 3.308064 3.925013 11.141703 2.202448 35 H 2.741873 5.332478 7.079432 9.252929 2.811229 36 H 4.020413 5.488828 6.761157 11.000171 2.756064 37 H 3.188745 6.412188 7.841561 10.021276 3.494126 38 H 3.835048 2.038500 4.132695 9.856466 1.932706 39 H 5.238858 3.577287 4.861015 11.535278 2.709772 40 H 7.609902 5.823348 5.181924 15.110936 4.721534 41 H 7.551686 5.216880 5.549264 13.994235 4.712362 42 H 6.451683 3.238444 2.153994 13.219313 3.900247 43 H 3.360214 7.261947 8.635700 7.731903 5.753577 44 H 7.311752 2.102173 2.146861 12.547839 4.908844 45 H 4.099756 8.282777 9.967486 5.639821 7.052585 46 H 2.449965 6.273855 8.438076 5.659943 4.952155 47 H 5.843356 9.823782 11.701768 3.493610 8.888575 48 H 4.847892 8.218654 10.448799 3.496501 7.353191 11 12 13 14 15 11 C 0.000000 12 C 2.545834 0.000000 13 C 2.523686 2.528291 0.000000 14 C 1.524786 3.894789 3.056070 0.000000 15 C 1.500818 2.890018 3.859496 2.485884 0.000000 16 C 3.179855 3.076366 1.394584 3.845380 4.497554 17 C 3.552478 3.653270 1.396501 3.583984 4.890601 18 C 3.666439 4.438245 5.890751 4.264934 2.218213 19 C 4.457355 4.381734 2.451890 4.864908 5.835779 20 C 4.732182 4.811254 2.440564 4.650271 6.149071 21 C 4.799930 2.533605 3.410809 5.988583 5.399290 22 C 3.907396 4.469028 6.142777 4.791147 2.435714 23 C 5.075024 5.079858 2.796998 5.177247 6.522934 24 C 4.928392 5.604890 7.041137 5.290954 3.578084 25 C 5.597404 3.470542 4.016710 6.501845 6.176743 26 C 6.158387 6.673766 8.310555 6.600331 4.722303 27 C 5.215666 5.975981 7.106969 5.282629 4.124074 28 C 7.351548 7.841768 9.430858 7.659405 5.971153 29 C 6.578762 7.255090 8.385063 6.552865 5.508501 30 C 7.541816 8.106311 9.473567 7.647939 6.309659 31 C 8.913399 9.442024 10.778312 8.944260 7.716643 32 H 1.096503 2.811165 2.635577 2.154632 2.110601 33 H 2.851587 1.094041 3.455753 4.174322 2.634313 34 H 2.731506 1.091023 2.897272 4.205905 3.033894 35 H 2.158467 4.167994 3.516431 1.090771 2.739267 36 H 2.168031 4.229616 2.681505 1.093095 3.440294 37 H 2.164110 4.700719 4.004905 1.092247 2.730460 38 H 3.219450 2.426104 2.702146 3.757401 3.738900 39 H 3.727119 3.897031 2.129207 3.568049 4.901670 40 H 5.177600 5.056919 3.427775 5.658976 6.487388 41 H 5.610585 5.725911 3.426226 5.345405 7.001547 42 H 4.941836 2.868183 3.713769 6.211938 5.536557 43 H 4.943584 5.321591 7.135934 5.843288 3.496723 44 H 6.457711 4.453605 4.811043 7.230380 7.033937 45 H 6.338974 6.763483 8.542670 6.938897 4.845340 46 H 4.563806 5.452096 6.293573 4.476619 3.718992 47 H 8.291497 8.706083 10.400104 8.653337 6.867702 48 H 7.047127 7.751539 8.667245 6.855459 6.144127 16 17 18 19 20 16 C 0.000000 17 C 2.370443 0.000000 18 C 6.645961 6.783984 0.000000 19 C 1.384848 2.785032 8.004931 0.000000 20 C 2.756541 1.390772 8.123006 2.426324 0.000000 21 C 3.395572 4.146536 6.895443 4.113248 4.762691 22 C 6.634860 7.236016 1.376625 7.994659 8.512237 23 C 2.367006 2.386707 8.636319 1.387651 1.386812 24 C 7.929119 7.776432 1.464052 9.276939 9.144886 25 C 4.553467 4.144927 7.398588 5.146166 4.776879 26 C 9.118196 9.113565 2.504314 10.484676 10.482449 27 C 8.172281 7.604253 2.480155 9.463212 8.966500 28 C 10.327039 10.123494 3.773173 11.683675 11.502227 29 C 9.498975 8.783218 3.757348 10.772823 10.133707 30 C 10.508127 9.984920 4.271437 11.824814 11.353480 31 C 11.856918 11.209241 5.695852 13.158560 12.566646 32 H 2.769482 3.841551 4.308484 3.995540 4.813421 33 H 4.133825 4.468515 3.668258 5.458796 5.721461 34 H 2.955562 4.206272 4.686227 4.243341 5.210210 35 H 4.563228 3.785208 4.072675 5.583342 4.947564 36 H 3.384084 2.949862 5.331652 4.166811 3.804987 37 H 4.577105 4.585572 4.290064 5.539532 5.541592 38 H 3.979020 2.873695 4.923008 5.029680 4.185238 39 H 3.350710 1.084881 6.557538 3.869842 2.150600 40 H 2.153857 3.867744 8.668742 1.082763 3.411714 41 H 3.840129 2.165713 8.884388 3.400658 1.083696 42 H 3.303398 4.638326 7.125601 3.952906 5.141974 43 H 7.546077 8.267616 2.220422 8.897110 9.531960 44 H 5.433712 4.673669 8.137737 5.900605 5.189264 45 H 9.208456 9.474719 2.734230 10.582488 10.822369 46 H 7.435271 6.673150 2.668565 8.675911 8.016882 47 H 11.244771 11.140800 4.649910 12.612440 12.520333 48 H 9.865725 8.898249 4.627406 11.081603 10.210286 21 22 23 24 25 21 C 0.000000 22 C 6.806526 0.000000 23 C 4.726325 8.819930 0.000000 24 C 7.988265 2.534052 9.795755 0.000000 25 C 2.084814 7.655714 5.223207 8.214156 0.000000 26 C 8.971868 3.016100 11.080860 1.403793 9.263618 27 C 8.305336 3.777146 9.788857 1.403463 8.212986 28 C 10.086074 4.398842 12.196012 2.425885 10.181578 29 C 9.496087 4.954637 11.030341 2.425344 9.232052 30 C 10.333598 5.214840 12.182854 2.807515 10.175401 31 C 11.602961 6.615053 13.456911 4.231941 11.308725 32 H 4.774155 4.222689 4.849907 5.680289 5.927434 33 H 3.264517 3.767054 6.110230 4.726868 3.892499 34 H 2.652835 4.400684 5.198672 5.989970 4.133873 35 H 6.309534 4.888698 5.714721 4.851274 6.497565 36 H 5.961422 5.810186 4.315878 6.356918 6.441912 37 H 6.871400 4.718512 5.940391 5.300178 7.527903 38 H 3.745853 5.583115 5.079778 5.658107 3.234401 39 H 4.634161 7.200970 3.375646 7.382562 4.214827 40 H 4.573860 8.511002 2.162222 10.002274 5.850022 41 H 5.592509 9.380145 2.143619 9.808926 5.280744 42 H 1.081602 6.839881 4.825455 8.328416 3.146130 43 H 7.518281 1.080766 9.786189 2.939905 8.430972 44 H 3.129001 8.503440 5.765920 8.827723 1.080908 45 H 9.007296 2.709586 11.299539 2.163181 9.510481 46 H 7.761275 4.044831 8.902302 2.146003 7.577863 47 H 10.897818 5.058170 13.176349 3.410081 11.046286 48 H 9.912974 5.899806 11.207327 3.409628 9.450890 26 27 28 29 30 26 C 0.000000 27 C 2.413934 0.000000 28 C 1.383572 2.788547 0.000000 29 C 2.786730 1.384761 2.425506 0.000000 30 C 2.413801 2.414874 1.404282 1.403131 0.000000 31 C 3.715791 3.717902 2.451757 2.452553 1.424427 32 H 6.802796 6.133580 8.069153 7.511553 8.388878 33 H 5.731999 5.148505 6.866746 6.386156 7.159704 34 H 6.951366 6.561319 8.208599 7.880287 8.629530 35 H 6.222344 4.584529 7.148861 5.772902 6.965236 36 H 7.680440 6.277625 8.724951 7.513912 8.660943 37 H 6.517620 5.393896 7.581967 6.636456 7.642419 38 H 6.926585 5.433403 7.819493 6.527570 7.653336 39 H 8.749304 7.034520 9.652889 8.123637 9.382748 40 H 11.152499 10.292907 12.398667 11.628663 12.626930 41 H 11.173701 9.497048 12.119950 10.587014 11.861380 42 H 9.251846 8.791043 10.442624 10.035624 10.809714 43 H 2.900732 4.318131 4.234650 5.311929 5.287037 44 H 9.878155 8.692567 10.697293 9.608585 10.580893 45 H 1.085980 3.403382 2.132171 3.872665 3.392320 46 H 3.392329 1.084633 3.873079 2.148875 3.402262 47 H 2.147567 3.873485 1.084956 3.407453 2.157544 48 H 3.871788 2.148305 3.407450 1.085078 2.156131 31 32 33 34 35 31 C 0.000000 32 H 9.784715 0.000000 33 H 8.483529 3.324917 0.000000 34 H 10.004148 2.575509 1.777501 0.000000 35 H 8.199137 3.060749 4.257390 4.703725 0.000000 36 H 9.930043 2.502534 4.731450 4.524842 1.773857 37 H 8.934185 2.491274 4.904802 4.845399 1.770966 38 H 8.837044 4.029967 2.543274 3.487685 3.448100 39 H 10.540295 4.287042 4.498687 4.655959 3.445348 40 H 13.986262 4.533816 6.139825 4.713458 6.470855 41 H 13.011971 5.786634 6.571294 6.214347 5.496281 42 H 12.123708 4.679009 3.660317 2.548131 6.693268 43 H 6.616002 5.160561 4.577665 5.155805 5.954002 44 H 11.630669 6.868943 4.780145 5.185767 7.111858 45 H 4.581901 6.832342 5.839862 6.878857 6.719071 46 H 4.598520 5.563966 4.747318 6.131343 3.667327 47 H 2.671762 8.948874 7.710273 9.007431 8.187999 48 H 2.672807 8.042440 6.939006 8.471445 5.959657 36 37 38 39 40 36 H 0.000000 37 H 1.772055 0.000000 38 H 3.951916 4.795162 0.000000 39 H 3.075135 4.619770 2.403395 0.000000 40 H 4.990279 6.211862 6.004329 4.952516 0.000000 41 H 4.460614 6.229415 4.740792 2.503714 4.298269 42 H 6.176393 6.985868 4.555175 5.288755 4.175926 43 H 6.858061 5.701928 6.555762 8.252995 9.346873 44 H 7.130560 8.288757 3.757411 4.584844 6.632729 45 H 8.021156 6.796962 7.377412 9.222708 11.163033 46 H 5.405397 4.705899 4.619360 6.050082 9.555339 47 H 9.729292 8.531100 8.814069 10.696676 13.290211 48 H 7.732415 6.996272 6.694247 8.136837 11.992631 41 42 43 44 45 41 H 0.000000 42 H 6.060209 0.000000 43 H 10.419014 7.485057 0.000000 44 H 5.492495 4.162075 9.280905 0.000000 45 H 11.587771 9.171798 2.224244 10.199890 0.000000 46 H 8.498434 8.299967 4.794192 8.032349 4.294947 47 H 13.160821 11.212204 4.681508 11.567805 2.458075 48 H 10.558298 10.532212 6.337052 9.726054 4.957699 46 47 48 46 H 0.000000 47 H 4.958033 0.000000 48 H 2.483842 4.301561 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932375 0.0608564 0.0595587 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6298277094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= -0.000002 0.000003 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1351 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 3393 3115. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990382 A.U. after 5 cycles NFock= 5 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 -0.000000745 -0.000004698 -0.000001663 2 9 -0.000000656 -0.000003288 -0.000002955 3 9 0.000000675 0.000002559 -0.000004490 4 8 0.000000593 0.000001898 0.000000915 5 7 -0.000001122 -0.000001411 0.000002129 6 7 -0.000000091 -0.000000316 -0.000000945 7 7 -0.000000036 0.000000210 0.000004188 8 7 -0.000000921 -0.000002354 0.000005327 9 7 0.000000795 0.000003238 0.000004851 10 6 -0.000000171 0.000000726 -0.000001499 11 6 0.000000404 -0.000000935 -0.000002440 12 6 0.000000136 -0.000001954 0.000000943 13 6 0.000000579 0.000000835 -0.000001183 14 6 0.000000342 0.000002140 -0.000004402 15 6 -0.000000746 -0.000001526 -0.000002745 16 6 0.000000182 -0.000000716 -0.000003176 17 6 0.000000464 0.000003039 -0.000001660 18 6 -0.000000029 -0.000001731 -0.000000291 19 6 -0.000000329 -0.000000485 -0.000003887 20 6 0.000001469 0.000003898 -0.000002480 21 6 -0.000000734 -0.000001622 0.000003565 22 6 -0.000001191 -0.000004392 -0.000001049 23 6 0.000000065 0.000001826 -0.000003206 24 6 -0.000000349 -0.000000836 0.000000762 25 6 0.000001006 -0.000000237 0.000006069 26 6 -0.000000965 -0.000002271 0.000001481 27 6 0.000000363 0.000001523 0.000001842 28 6 0.000000075 -0.000001112 0.000002258 29 6 0.000000513 0.000002797 0.000001930 30 6 0.000000102 0.000001185 0.000003226 31 6 0.000000782 0.000002616 0.000004007 32 1 -0.000000464 -0.000001945 -0.000004056 33 1 -0.000000526 -0.000001995 0.000002431 34 1 -0.000001042 -0.000003997 0.000000068 35 1 0.000000655 0.000003034 -0.000003365 36 1 0.000000487 0.000002480 -0.000005240 37 1 0.000000399 0.000001149 -0.000006121 38 1 0.000000335 0.000002348 0.000002198 39 1 0.000000914 0.000004460 -0.000000647 40 1 -0.000000379 -0.000001799 -0.000004666 41 1 0.000001186 0.000005603 -0.000002187 42 1 -0.000001034 -0.000004487 0.000002154 43 1 -0.000001421 -0.000005999 -0.000000441 44 1 0.000000316 0.000001500 0.000006966 45 1 -0.000000942 -0.000004154 0.000001054 46 1 0.000000497 0.000002800 0.000000720 47 1 -0.000000570 -0.000002331 0.000002921 48 1 0.000001129 0.000004728 0.000002790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006966 RMS 0.000002461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000877 RMS 0.000000163 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 DE= -1.47D-10 DEPred=-9.10D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.28D-04 DXMaxT set to 2.47D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00121 0.00263 0.00426 0.00480 0.00516 Eigenvalues --- 0.00947 0.00994 0.01307 0.01509 0.01548 Eigenvalues --- 0.01559 0.01802 0.01855 0.02028 0.02041 Eigenvalues --- 0.02097 0.02116 0.02121 0.02130 0.02166 Eigenvalues --- 0.02171 0.02172 0.02203 0.02207 0.02213 Eigenvalues --- 0.02235 0.02244 0.02258 0.02265 0.02274 Eigenvalues --- 0.02372 0.02458 0.02462 0.03065 0.03920 Eigenvalues --- 0.04887 0.05036 0.05260 0.05502 0.05634 Eigenvalues --- 0.05683 0.05766 0.05954 0.06447 0.06658 Eigenvalues --- 0.07152 0.08206 0.08350 0.09395 0.12374 Eigenvalues --- 0.14641 0.15802 0.15889 0.15995 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16040 0.16076 0.16159 0.16539 0.16987 Eigenvalues --- 0.17406 0.19066 0.19817 0.21949 0.22117 Eigenvalues --- 0.22729 0.22952 0.23485 0.23902 0.24104 Eigenvalues --- 0.24215 0.24403 0.24702 0.24937 0.25006 Eigenvalues --- 0.25043 0.25802 0.26007 0.26126 0.27182 Eigenvalues --- 0.27992 0.28268 0.29736 0.30420 0.32030 Eigenvalues --- 0.32499 0.33196 0.33671 0.34300 0.34354 Eigenvalues --- 0.34457 0.34557 0.34659 0.34912 0.35312 Eigenvalues --- 0.35370 0.35384 0.35405 0.35504 0.35584 Eigenvalues --- 0.35682 0.35855 0.35936 0.36395 0.36610 Eigenvalues --- 0.36905 0.41420 0.42043 0.42241 0.42363 Eigenvalues --- 0.42976 0.43388 0.44960 0.45270 0.46174 Eigenvalues --- 0.46564 0.46889 0.47043 0.47254 0.47516 Eigenvalues --- 0.48042 0.48528 0.49454 0.50929 0.51971 Eigenvalues --- 0.52629 0.53108 0.54464 0.55365 0.60551 Eigenvalues --- 0.62136 0.63911 1.22249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.55934006D-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= 1.21132734D-03 Quartic linear search produced a step of 0.05347. Iteration 1 RMS(Cart)= 0.00006393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32226 0.00000 -0.00000 -0.00000 -0.00000 3.32226 R2 3.23526 -0.00000 -0.00000 -0.00000 -0.00000 3.23526 R3 2.56776 0.00000 -0.00000 -0.00000 -0.00000 2.56776 R4 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R5 2.66434 -0.00000 -0.00000 -0.00000 -0.00000 2.66434 R6 1.84054 0.00000 0.00000 0.00000 0.00000 1.84054 R7 2.57117 -0.00000 -0.00000 -0.00000 -0.00000 2.57117 R8 2.73606 0.00000 -0.00000 -0.00000 -0.00000 2.73606 R9 2.54553 0.00000 0.00000 0.00000 0.00000 2.54553 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R12 2.51011 -0.00000 0.00000 -0.00000 -0.00000 2.51011 R13 2.50085 -0.00000 0.00000 -0.00000 -0.00000 2.50085 R14 2.56036 0.00000 -0.00000 0.00000 0.00000 2.56036 R15 2.20902 0.00000 0.00000 0.00000 0.00000 2.20902 R16 2.94563 0.00000 0.00000 -0.00000 -0.00000 2.94563 R17 2.92136 -0.00000 0.00000 -0.00000 -0.00000 2.92136 R18 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R19 2.88143 -0.00000 -0.00000 -0.00000 -0.00000 2.88143 R20 2.83614 -0.00000 0.00000 -0.00000 -0.00000 2.83614 R21 2.07209 0.00000 -0.00000 -0.00000 -0.00000 2.07209 R22 2.06744 0.00000 0.00000 0.00000 0.00000 2.06744 R23 2.06173 0.00000 -0.00000 -0.00000 -0.00000 2.06173 R24 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R25 2.63900 0.00000 0.00000 0.00000 0.00000 2.63901 R26 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 R27 2.06565 0.00000 -0.00000 0.00000 0.00000 2.06565 R28 2.06405 0.00000 -0.00000 0.00000 0.00000 2.06405 R29 2.61698 0.00000 -0.00000 0.00000 0.00000 2.61698 R30 2.62818 -0.00000 -0.00000 -0.00000 -0.00000 2.62818 R31 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R32 2.60144 -0.00000 0.00000 0.00000 0.00000 2.60144 R33 2.76666 -0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62228 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000425 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-5.787165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746609 -1.477912 2.592276 2 9 0 -3.556006 -1.004219 1.737612 3 9 0 -6.957231 -0.992269 -1.487911 4 8 0 -0.810628 0.371690 -1.218289 5 7 0 -2.229920 1.998729 0.844743 6 7 0 1.594189 -1.032345 0.203018 7 7 0 -2.013588 2.780451 -0.247665 8 7 0 -3.903934 3.422246 0.833935 9 7 0 8.773170 0.633960 -1.723068 10 6 0 -1.520152 -0.155642 -0.119957 11 6 0 -0.846104 -1.513686 0.242122 12 6 0 -1.405500 0.829269 1.066074 13 6 0 -2.987123 -0.391639 -0.483156 14 6 0 -0.756124 -2.420102 -0.980695 15 6 0 0.509890 -1.324735 0.856967 16 6 0 -3.938735 -0.803635 0.449345 17 6 0 -3.445406 -0.192508 -1.787203 18 6 0 2.680152 -0.904138 1.040088 19 6 0 -5.274077 -1.011679 0.147048 20 6 0 -4.774840 -0.390283 -2.144607 21 6 0 -3.364517 2.387402 1.458035 22 6 0 2.403777 -1.108005 2.373186 23 6 0 -5.669005 -0.797399 -1.165847 24 6 0 3.987106 -0.576466 0.467418 25 6 0 -3.046194 3.614432 -0.197111 26 6 0 5.136757 -0.473469 1.266372 27 6 0 4.106741 -0.357579 -0.913699 28 6 0 6.365078 -0.162837 0.710487 29 6 0 5.331281 -0.046619 -1.480595 30 6 0 6.474072 0.053852 -0.672689 31 6 0 7.736692 0.372655 -1.249880 32 1 0 -1.491690 -1.979700 0.996025 33 1 0 -0.361441 1.143036 1.157817 34 1 0 -1.722329 0.377678 2.007358 35 1 0 -0.105142 -1.972236 -1.732640 36 1 0 -1.744347 -2.574593 -1.421607 37 1 0 -0.346210 -3.394242 -0.704970 38 1 0 -1.050089 1.313439 -1.284513 39 1 0 -2.722236 0.120860 -2.532717 40 1 0 -5.977294 -1.326211 0.907923 41 1 0 -5.120073 -0.233663 -3.159831 42 1 0 -3.741488 1.895067 2.344242 43 1 0 3.075757 -1.069063 3.218751 44 1 0 -3.171936 4.394598 -0.934601 45 1 0 5.072569 -0.640973 2.337434 46 1 0 3.218469 -0.435364 -1.531235 47 1 0 7.248000 -0.086426 1.336379 48 1 0 5.414646 0.121091 -2.549387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412181 0.000000 3 F 8.731146 4.687479 0.000000 4 O 4.512917 4.262344 6.301889 0.000000 5 N 4.899044 3.401973 6.060924 2.986259 0.000000 6 N 2.573999 5.374037 8.717087 3.126431 4.921689 7 N 5.815291 4.543578 6.341232 2.862053 1.360604 8 N 6.980749 4.531145 5.848207 4.804795 2.197462 9 N 9.354564 12.910017 15.815986 9.600665 11.380872 10 C 3.773965 2.883634 5.668603 1.409907 2.464899 11 C 2.839231 3.136816 6.372657 2.385101 3.822978 12 C 3.504847 2.904706 6.376719 2.404488 1.447858 13 C 4.957724 2.372908 4.139087 2.420790 2.837346 14 C 3.988991 4.151296 6.383549 2.802414 5.003036 15 C 1.758066 4.172503 7.833701 2.988028 4.307217 16 C 5.196080 1.358803 3.591637 3.734628 3.305999 17 C 6.197184 3.618760 3.614153 2.753913 3.634015 18 C 2.545013 6.275845 9.963819 4.348971 5.707329 19 C 6.514997 2.341307 2.346587 4.868289 4.337768 20 C 7.355772 4.115105 2.357216 4.141695 4.595673 21 C 5.755737 3.408507 5.745290 4.212856 1.347035 22 C 1.712027 5.994476 10.126694 5.041884 5.784383 23 C 7.466371 3.596889 1.342097 4.997334 4.867043 24 C 3.978498 7.661261 11.125408 5.172897 6.739838 25 C 6.935272 5.033388 6.179325 4.068898 2.088602 26 C 4.694713 8.721692 12.414498 6.500710 7.781868 27 C 4.983723 8.134205 11.097027 4.980475 6.985526 28 C 6.069411 10.009537 13.527927 7.449608 8.863655 29 C 6.297308 9.500407 12.324846 6.161723 8.170826 30 C 6.768318 10.369742 13.496624 7.312015 9.046802 31 C 8.188285 11.762054 14.759100 8.547378 10.313337 32 H 2.794600 2.400608 6.084168 3.300919 4.049169 33 H 3.186662 3.892572 7.420501 2.538232 2.078808 34 H 3.143406 2.311877 6.441883 3.352019 2.058429 35 H 4.435621 4.988804 6.926135 2.501251 5.189041 36 H 4.849621 3.965960 5.448146 3.097378 5.127123 37 H 3.967166 4.688412 7.077292 3.829025 5.918962 38 H 5.103847 4.558991 6.344445 0.973970 2.528903 39 H 6.391754 4.494072 4.501761 2.333427 3.895639 40 H 6.933321 2.579670 2.609945 5.839356 5.010193 41 H 8.309805 5.198558 2.597296 4.765224 5.419702 42 H 5.619744 2.967872 5.776080 4.858214 2.131685 43 H 2.446336 6.795459 11.082392 6.071827 6.572479 44 H 7.891783 6.036179 6.607037 4.673333 3.129480 45 H 4.413541 8.657024 12.628252 6.948429 7.907117 46 H 4.919384 7.543373 10.191019 4.121031 6.423007 47 H 6.766209 10.850340 14.511572 8.466267 9.717023 48 H 7.126295 10.005863 12.467142 6.370923 8.572341 6 7 8 9 10 6 N 0.000000 7 N 5.268451 0.000000 8 N 7.104279 2.270500 0.000000 9 N 7.617359 11.096773 13.229579 0.000000 10 C 3.251467 2.980004 4.403817 10.447292 0.000000 11 C 2.487618 4.476888 5.836436 10.050114 1.558759 12 C 3.634364 2.429566 3.608267 10.555699 1.545918 13 C 4.676511 3.326467 4.137751 11.869866 1.529579 14 C 2.975066 5.400398 6.880016 10.034234 2.540156 15 C 1.299556 4.943753 6.481990 8.875521 2.538155 16 C 5.543124 4.127673 4.243487 12.976078 2.567790 17 C 5.483048 3.641258 4.488547 12.246663 2.547091 18 C 1.377113 6.104563 7.881007 6.864812 4.421369 19 C 6.868525 5.016656 4.691353 14.266416 3.859540 20 C 6.818218 4.612641 4.915849 13.593209 3.840215 21 C 6.152926 2.211088 1.323395 12.669547 3.515510 22 C 2.317496 6.442209 7.917050 7.770644 4.745522 23 C 7.394794 5.196744 4.991994 14.523626 4.326513 24 C 2.450263 6.912927 8.853956 5.400904 5.554458 25 C 6.579193 1.328291 1.354884 12.284507 4.067949 26 C 3.740703 8.000484 9.853816 4.835975 6.807156 27 C 2.831128 6.910083 9.028411 4.838780 5.686188 28 C 4.875957 8.932135 10.877530 3.515108 7.928843 29 C 4.215693 7.966149 10.133078 3.516899 6.986083 30 C 5.075426 8.924985 11.014491 2.593390 8.016048 31 C 6.466474 10.093060 12.212553 1.168963 9.340502 32 H 3.324001 4.947542 5.918294 10.935814 2.138555 33 H 3.077078 2.717737 4.224802 9.591651 2.159139 34 H 4.030273 3.308062 3.925011 11.141690 2.202448 35 H 2.741877 5.332480 7.079446 9.252934 2.811230 36 H 4.020417 5.488818 6.761165 11.000176 2.756062 37 H 3.188754 6.412184 7.841565 10.021279 3.494126 38 H 3.835056 2.038506 4.132713 9.856492 1.932705 39 H 5.238860 3.577299 4.861060 11.535301 2.709773 40 H 7.609901 5.823317 5.181905 15.110942 4.721534 41 H 7.551686 5.216881 5.549309 13.994258 4.712362 42 H 6.451668 3.238445 2.153993 13.219307 3.900258 43 H 3.360215 7.261971 8.635698 7.731907 5.753581 44 H 7.311760 2.102172 2.146861 12.547894 4.908841 45 H 4.099761 8.282662 9.967340 5.639821 7.052538 46 H 2.449961 6.274028 8.438235 5.659943 4.952220 47 H 5.843359 9.823705 11.701660 3.493611 8.888543 48 H 4.847891 8.218806 10.448944 3.496501 7.353240 11 12 13 14 15 11 C 0.000000 12 C 2.545831 0.000000 13 C 2.523684 2.528292 0.000000 14 C 1.524785 3.894787 3.056070 0.000000 15 C 1.500818 2.890013 3.859494 2.485885 0.000000 16 C 3.179856 3.076363 1.394584 3.845387 4.497551 17 C 3.552471 3.653277 1.396501 3.583974 4.890597 18 C 3.666439 4.438235 5.890750 4.264939 2.218214 19 C 4.457354 4.381733 2.451890 4.864912 5.835775 20 C 4.732174 4.811260 2.440564 4.650261 6.149066 21 C 4.799931 2.533606 3.410823 5.988590 5.399284 22 C 3.907395 4.469023 6.142774 4.791147 2.435713 23 C 5.075020 5.079862 2.796998 5.177244 6.522929 24 C 4.928393 5.604880 7.041138 5.290960 3.578084 25 C 5.597403 3.470540 4.016705 6.501848 6.176745 26 C 6.158390 6.673708 8.310534 6.600359 4.722305 27 C 5.215667 5.976028 7.106999 5.282608 4.124074 28 C 7.351551 7.841722 9.430843 7.659430 5.971155 29 C 6.578763 7.255130 8.385092 6.552848 5.508501 30 C 7.541819 8.106308 9.473574 7.647944 6.309661 31 C 8.913402 9.442023 10.778322 8.944265 7.716644 32 H 1.096503 2.811163 2.635571 2.154632 2.110601 33 H 2.851590 1.094041 3.455753 4.174322 2.634316 34 H 2.731499 1.091023 2.897277 4.205899 3.033877 35 H 2.158467 4.167992 3.516435 1.090771 2.739268 36 H 2.168031 4.229615 2.681505 1.093095 3.440295 37 H 2.164109 4.700717 4.004903 1.092247 2.730461 38 H 3.219451 2.426107 2.702141 3.757399 3.738908 39 H 3.727110 3.897042 2.129207 3.568033 4.901668 40 H 5.177601 5.056917 3.427776 5.658983 6.487384 41 H 5.610576 5.725919 3.426226 5.345391 7.001542 42 H 4.941837 2.868184 3.713794 6.211947 5.536544 43 H 4.943582 5.321593 7.135933 5.843284 3.496722 44 H 6.457709 4.453602 4.811032 7.230382 7.033941 45 H 6.338979 6.763383 8.542631 6.938944 4.845344 46 H 4.563806 5.452192 6.293628 4.476568 3.718990 47 H 8.291500 8.706010 10.400077 8.653373 6.867704 48 H 7.047128 7.751611 8.667291 6.855426 6.144127 16 17 18 19 20 16 C 0.000000 17 C 2.370443 0.000000 18 C 6.645957 6.783985 0.000000 19 C 1.384849 2.785032 8.004927 0.000000 20 C 2.756541 1.390772 8.123006 2.426324 0.000000 21 C 3.395570 4.146571 6.895428 4.113254 4.762728 22 C 6.634852 7.236015 1.376625 7.994650 8.512233 23 C 2.367006 2.386707 8.636317 1.387651 1.386812 24 C 7.929117 7.776437 1.464053 9.276938 9.144891 25 C 4.553444 4.144943 7.398592 5.146145 4.776892 26 C 9.118174 9.113550 2.504314 10.484657 10.482435 27 C 8.172303 7.604287 2.480155 9.463233 8.966531 28 C 10.327022 10.123484 3.773174 11.683661 11.502220 29 C 9.498997 8.783253 3.757348 10.772845 10.133740 30 C 10.508130 9.984933 4.271438 11.824819 11.353494 31 C 11.856923 11.209257 5.695854 13.158568 12.566663 32 H 2.769480 3.841539 4.308484 3.995533 4.813407 33 H 4.133823 4.468519 3.668251 5.458795 5.721465 34 H 2.955564 4.206281 4.686203 4.243346 5.210220 35 H 4.563236 3.785205 4.072679 5.583349 4.947562 36 H 3.384094 2.949846 5.331656 4.166818 3.804973 37 H 4.577109 4.585559 4.290072 5.539532 5.541577 38 H 3.979013 2.873694 4.923019 5.029674 4.185236 39 H 3.350710 1.084881 6.557542 3.869842 2.150600 40 H 2.153857 3.867744 8.668736 1.082763 3.411714 41 H 3.840128 2.165713 8.884389 3.400658 1.083696 42 H 3.303412 4.638369 7.125575 3.952931 5.142023 43 H 7.546069 8.267618 2.220423 8.897100 9.531958 44 H 5.433683 4.673677 8.137748 5.900576 5.189268 45 H 9.208417 9.474685 2.734232 10.582453 10.822338 46 H 7.435314 6.673210 2.668565 8.675950 8.016934 47 H 11.244743 11.140778 4.649911 12.612415 12.520313 48 H 9.865762 8.898303 4.627406 11.081640 10.210337 21 22 23 24 25 21 C 0.000000 22 C 6.806510 0.000000 23 C 4.726349 8.819923 0.000000 24 C 7.988254 2.534052 9.795757 0.000000 25 C 2.084813 7.655718 5.223202 8.214166 0.000000 26 C 8.971788 3.016099 11.080845 1.403793 9.263553 27 C 8.305404 3.777147 9.788883 1.403463 8.213090 28 C 10.086008 4.398843 12.196002 2.425886 10.181529 29 C 9.496152 4.954639 11.030369 2.425344 9.232156 30 C 10.333600 5.214841 12.182864 2.807516 10.175430 31 C 11.602967 6.615054 13.456924 4.231942 11.308760 32 H 4.774150 4.222687 4.849896 5.680290 5.927425 33 H 3.264513 3.767059 6.110232 4.726859 3.892496 34 H 2.652833 4.400663 5.198681 5.989946 4.133870 35 H 6.309546 4.888699 5.714724 4.851281 6.497576 36 H 5.961432 5.810187 4.315874 6.356924 6.441911 37 H 6.871403 4.718512 5.940383 5.300188 7.527905 38 H 3.745870 5.583130 5.079774 5.658121 3.234416 39 H 4.634203 7.200973 3.375646 7.382571 4.214860 40 H 4.573855 8.510991 2.162222 10.002271 5.849992 41 H 5.592553 9.380143 2.143619 9.808933 5.280769 42 H 1.081602 6.839851 4.825496 8.328392 3.146129 43 H 7.518271 1.080766 9.786183 2.939906 8.430986 44 H 3.128999 8.503451 5.765906 8.827742 1.080908 45 H 9.007154 2.709585 11.299508 2.163181 9.510347 46 H 7.761408 4.044833 8.902347 2.146003 7.578043 47 H 10.897712 5.058170 13.176328 3.410082 11.046192 48 H 9.913087 5.899808 11.207370 3.409629 9.451055 26 27 28 29 30 26 C 0.000000 27 C 2.413934 0.000000 28 C 1.383573 2.788546 0.000000 29 C 2.786730 1.384762 2.425506 0.000000 30 C 2.413801 2.414875 1.404282 1.403131 0.000000 31 C 3.715792 3.717903 2.451757 2.452554 1.424427 32 H 6.802803 6.133576 8.069159 7.511549 8.388880 33 H 5.731933 5.148560 6.866692 6.386202 7.159701 34 H 6.951301 6.561344 8.208543 7.880308 8.629514 35 H 6.222370 4.584511 7.148884 5.772887 6.965242 36 H 7.680466 6.277607 8.724974 7.513897 8.660948 37 H 6.517671 5.393855 7.582011 6.636421 7.642424 38 H 6.926552 5.433480 7.819470 6.527640 7.653358 39 H 8.749291 7.034561 9.652882 8.123678 9.382765 40 H 11.152479 10.292926 12.398652 11.628682 12.626933 41 H 11.173691 9.497082 12.119946 10.587050 11.861398 42 H 9.251757 8.791092 10.442548 10.035669 10.809700 43 H 2.900731 4.318135 4.234651 5.311933 5.287040 44 H 9.878095 8.692685 10.697250 9.608705 10.580934 45 H 1.085979 3.403381 2.132170 3.872665 3.392320 46 H 3.392328 1.084633 3.873079 2.148875 3.402262 47 H 2.147568 3.873484 1.084956 3.407453 2.157544 48 H 3.871788 2.148305 3.407449 1.085078 2.156131 31 32 33 34 35 31 C 0.000000 32 H 9.784717 0.000000 33 H 8.483528 3.324923 0.000000 34 H 10.004134 2.575503 1.777501 0.000000 35 H 8.199142 3.060749 4.257388 4.703719 0.000000 36 H 9.930048 2.502534 4.731450 4.524841 1.773857 37 H 8.934190 2.491273 4.904804 4.845391 1.770966 38 H 8.837069 4.029966 2.543275 3.487688 3.448102 39 H 10.540315 4.287030 4.498693 4.655970 3.445339 40 H 13.986267 4.533813 6.139824 4.713462 6.470864 41 H 13.011992 5.786619 6.571299 6.214358 5.496276 42 H 12.123698 4.679006 3.660311 2.548129 6.693281 43 H 6.616006 5.160556 4.577681 5.155789 5.954000 44 H 11.630718 6.868932 4.780142 5.185763 7.111869 45 H 4.581900 6.832354 5.839747 6.878753 6.719112 46 H 4.598521 5.563956 4.747431 6.131408 3.667278 47 H 2.671762 8.948882 7.710191 9.007353 8.188031 48 H 2.672807 8.042434 6.939086 8.471492 5.959628 36 37 38 39 40 36 H 0.000000 37 H 1.772056 0.000000 38 H 3.951908 4.795162 0.000000 39 H 3.075110 4.619752 2.403401 0.000000 40 H 4.990290 6.211866 6.004321 4.952517 0.000000 41 H 4.460595 6.229396 4.740793 2.503714 4.298268 42 H 6.176410 6.985871 4.555193 5.288801 4.175940 43 H 6.858057 5.701922 6.555785 8.253002 9.346860 44 H 7.130555 8.288757 3.757421 4.584871 6.632691 45 H 8.021199 6.797050 7.377342 9.222676 11.162998 46 H 5.405355 4.705806 4.619499 6.050151 9.555373 47 H 9.729325 8.531165 8.814021 10.696657 13.290186 48 H 7.732386 6.996207 6.694356 8.136900 11.992663 41 42 43 44 45 41 H 0.000000 42 H 6.060265 0.000000 43 H 10.419014 7.485029 0.000000 44 H 5.492512 4.162074 9.280927 0.000000 45 H 11.587743 9.171649 2.224239 10.199758 0.000000 46 H 8.498488 8.300074 4.794196 8.032546 4.294946 47 H 13.160806 11.212089 4.681507 11.567713 2.458075 48 H 10.558353 10.532302 6.337057 9.726243 4.957699 46 47 48 46 H 0.000000 47 H 4.958032 0.000000 48 H 2.483842 4.301560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932380 0.0608562 0.0595587 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6297069428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= -0.000000 -0.000002 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3603 772. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2796. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2664 1915. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990382 A.U. after 5 cycles NFock= 5 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 -0.000000878 -0.000005062 -0.000001760 2 9 -0.000000769 -0.000003384 -0.000002918 3 9 0.000000512 0.000002562 -0.000004483 4 8 0.000000415 0.000002087 0.000000796 5 7 -0.000000751 -0.000002070 0.000003033 6 7 -0.000000405 -0.000000689 -0.000000561 7 7 -0.000000434 0.000000796 0.000005112 8 7 -0.000000068 -0.000001498 0.000005373 9 7 0.000000529 0.000003198 0.000005003 10 6 0.000000074 0.000000628 -0.000001055 11 6 0.000000436 -0.000000730 -0.000002628 12 6 -0.000000064 -0.000001953 0.000001044 13 6 0.000000124 0.000000760 -0.000001419 14 6 0.000000419 0.000001889 -0.000004465 15 6 -0.000000394 -0.000001274 -0.000002965 16 6 0.000000178 -0.000000796 -0.000003157 17 6 0.000000622 0.000003113 -0.000001430 18 6 -0.000000082 -0.000001907 -0.000000335 19 6 -0.000000365 -0.000000407 -0.000003964 20 6 0.000001169 0.000003793 -0.000002515 21 6 -0.000000397 -0.000002501 0.000003185 22 6 -0.000001193 -0.000004098 -0.000000966 23 6 0.000000492 0.000001877 -0.000003281 24 6 -0.000000166 -0.000000868 0.000000758 25 6 0.000000034 0.000000115 0.000004480 26 6 -0.000000652 -0.000002223 0.000001260 27 6 0.000000422 0.000001725 0.000001449 28 6 -0.000000404 -0.000001206 0.000002230 29 6 0.000000595 0.000002753 0.000002386 30 6 0.000000148 0.000001233 0.000003104 31 6 0.000000814 0.000002589 0.000003904 32 1 -0.000000452 -0.000002001 -0.000003955 33 1 -0.000000556 -0.000002126 0.000002377 34 1 -0.000000947 -0.000003945 0.000000145 35 1 0.000000690 0.000003071 -0.000003396 36 1 0.000000595 0.000002504 -0.000005157 37 1 0.000000388 0.000001183 -0.000006184 38 1 0.000000401 0.000002175 0.000002171 39 1 0.000001003 0.000004526 -0.000000666 40 1 -0.000000303 -0.000001819 -0.000004580 41 1 0.000001216 0.000005610 -0.000002235 42 1 -0.000001034 -0.000004524 0.000002128 43 1 -0.000001273 -0.000005834 -0.000000426 44 1 0.000000177 0.000001743 0.000006939 45 1 -0.000000969 -0.000004226 0.000001232 46 1 0.000000558 0.000002814 0.000000709 47 1 -0.000000525 -0.000002334 0.000003012 48 1 0.000001071 0.000004734 0.000002670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006939 RMS 0.000002454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000562 RMS 0.000000123 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 DE= -4.46D-11 DEPred=-5.79D-11 R= 7.70D-01 Trust test= 7.70D-01 RLast= 2.44D-04 DXMaxT set to 2.47D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00120 0.00253 0.00403 0.00481 0.00514 Eigenvalues --- 0.00928 0.00991 0.01301 0.01505 0.01547 Eigenvalues --- 0.01556 0.01802 0.01861 0.02028 0.02041 Eigenvalues --- 0.02102 0.02119 0.02127 0.02159 0.02169 Eigenvalues --- 0.02172 0.02179 0.02204 0.02207 0.02213 Eigenvalues --- 0.02234 0.02245 0.02259 0.02265 0.02274 Eigenvalues --- 0.02376 0.02458 0.02478 0.03064 0.03928 Eigenvalues --- 0.04872 0.05022 0.05267 0.05506 0.05634 Eigenvalues --- 0.05685 0.05751 0.05941 0.06474 0.06621 Eigenvalues --- 0.07176 0.08240 0.08329 0.09397 0.12400 Eigenvalues --- 0.14630 0.15789 0.15903 0.15995 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16011 Eigenvalues --- 0.16042 0.16091 0.16157 0.16529 0.16982 Eigenvalues --- 0.17337 0.19111 0.19992 0.21941 0.22049 Eigenvalues --- 0.22786 0.22891 0.23510 0.23902 0.24165 Eigenvalues --- 0.24200 0.24382 0.24700 0.24935 0.25012 Eigenvalues --- 0.25029 0.25536 0.26006 0.26172 0.27170 Eigenvalues --- 0.28047 0.28363 0.29727 0.30366 0.32206 Eigenvalues --- 0.32420 0.33180 0.33771 0.34302 0.34373 Eigenvalues --- 0.34457 0.34553 0.34635 0.34919 0.35319 Eigenvalues --- 0.35367 0.35383 0.35411 0.35498 0.35579 Eigenvalues --- 0.35679 0.35845 0.35934 0.36490 0.36629 Eigenvalues --- 0.37009 0.41421 0.41976 0.42245 0.42495 Eigenvalues --- 0.42993 0.43409 0.44957 0.45217 0.46167 Eigenvalues --- 0.46613 0.46962 0.47042 0.47289 0.47529 Eigenvalues --- 0.48110 0.48563 0.49547 0.51039 0.52023 Eigenvalues --- 0.52404 0.53093 0.54484 0.55459 0.61135 Eigenvalues --- 0.61972 0.64088 1.22252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.61921690D-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= 1.20240542D-03 Quartic linear search produced a step of -0.11594. Iteration 1 RMS(Cart)= 0.00002873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32226 0.00000 0.00000 0.00000 0.00000 3.32226 R2 3.23526 -0.00000 0.00000 0.00000 0.00000 3.23526 R3 2.56776 0.00000 0.00000 0.00000 0.00000 2.56776 R4 2.53620 0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66434 -0.00000 0.00000 -0.00000 -0.00000 2.66434 R6 1.84054 -0.00000 -0.00000 -0.00000 -0.00000 1.84054 R7 2.57117 0.00000 0.00000 -0.00000 -0.00000 2.57117 R8 2.73606 0.00000 0.00000 0.00000 0.00000 2.73606 R9 2.54553 -0.00000 -0.00000 -0.00000 -0.00000 2.54553 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.60237 0.00000 -0.00000 -0.00000 -0.00000 2.60237 R12 2.51011 -0.00000 0.00000 0.00000 0.00000 2.51011 R13 2.50085 0.00000 0.00000 0.00000 0.00000 2.50085 R14 2.56036 0.00000 -0.00000 -0.00000 -0.00000 2.56036 R15 2.20902 -0.00000 -0.00000 -0.00000 -0.00000 2.20902 R16 2.94563 0.00000 0.00000 0.00000 0.00000 2.94563 R17 2.92136 0.00000 0.00000 0.00000 0.00000 2.92136 R18 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R19 2.88143 -0.00000 0.00000 -0.00000 0.00000 2.88143 R20 2.83614 -0.00000 0.00000 -0.00000 -0.00000 2.83614 R21 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 R22 2.06744 -0.00000 -0.00000 0.00000 0.00000 2.06744 R23 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R24 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R25 2.63901 -0.00000 -0.00000 0.00000 0.00000 2.63901 R26 2.06126 -0.00000 0.00000 0.00000 0.00000 2.06126 R27 2.06565 0.00000 -0.00000 -0.00000 -0.00000 2.06565 R28 2.06405 0.00000 -0.00000 0.00000 0.00000 2.06405 R29 2.61698 0.00000 -0.00000 0.00000 0.00000 2.61698 R30 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R31 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R32 2.60144 -0.00000 -0.00000 -0.00000 -0.00000 2.60144 R33 2.76666 -0.00000 -0.00000 -0.00000 -0.00000 2.76666 R34 2.62228 -0.00000 -0.00000 0.00000 0.00000 2.62228 R35 2.04612 -0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62069 0.00000 -0.00000 0.00000 0.00000 2.62069 R37 2.04789 -0.00000 0.00000 0.00000 0.00000 2.04789 R38 2.04393 0.00000 0.00000 -0.00000 -0.00000 2.04393 R39 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R40 2.65278 -0.00000 -0.00000 -0.00000 -0.00000 2.65278 R41 2.65216 -0.00000 0.00000 0.00000 0.00000 2.65216 R42 2.04262 0.00000 0.00000 0.00000 0.00000 2.04262 R43 2.61457 0.00000 -0.00000 -0.00000 -0.00000 2.61457 R44 2.05220 0.00000 0.00000 0.00000 0.00000 2.05220 R45 2.61682 0.00000 -0.00000 -0.00000 -0.00000 2.61682 R46 2.04966 0.00000 -0.00000 0.00000 0.00000 2.04966 R47 2.65371 -0.00000 0.00000 -0.00000 -0.00000 2.65371 R48 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R49 2.65153 -0.00000 -0.00000 -0.00000 -0.00000 2.65153 R50 2.05050 -0.00000 0.00000 -0.00000 0.00000 2.05050 R51 2.69178 0.00000 -0.00000 0.00000 0.00000 2.69178 A1 1.55599 -0.00000 -0.00000 -0.00000 -0.00000 1.55599 A2 1.86595 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1.92864 A58 2.10540 -0.00000 0.00000 0.00000 0.00000 2.10540 A59 2.24910 -0.00000 -0.00000 -0.00000 -0.00000 2.24910 A60 2.06894 0.00000 -0.00000 0.00000 0.00000 2.06894 A61 2.08535 -0.00000 0.00000 -0.00000 -0.00000 2.08535 A62 2.12889 -0.00000 0.00000 -0.00000 -0.00000 2.12889 A63 2.12337 0.00000 -0.00000 -0.00000 -0.00000 2.12337 A64 2.08970 0.00000 0.00000 -0.00000 -0.00000 2.08970 A65 2.07011 -0.00000 0.00000 0.00000 0.00000 2.07011 A66 2.01756 -0.00000 -0.00000 -0.00000 -0.00000 2.01756 A67 2.11488 0.00000 0.00000 0.00000 0.00000 2.11489 A68 2.15070 0.00000 0.00000 0.00000 0.00000 2.15070 A69 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A70 2.09624 -0.00000 -0.00000 -0.00000 -0.00000 2.09624 A71 2.07529 0.00000 0.00000 0.00000 0.00000 2.07529 A72 2.10978 0.00000 -0.00000 -0.00000 -0.00000 2.10978 A73 2.07064 -0.00000 0.00000 -0.00000 -0.00000 2.07064 A74 2.10276 -0.00000 0.00000 0.00000 0.00000 2.10276 A75 2.09357 0.00000 -0.00000 -0.00000 -0.00000 2.09357 A76 2.10192 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-0.00000 -0.00000 3.14080 D101 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D102 0.00322 0.00000 0.00000 0.00000 0.00001 0.00323 D103 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D104 -3.13834 -0.00000 0.00000 0.00000 0.00000 -3.13833 D105 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D106 0.00183 -0.00000 -0.00000 -0.00000 -0.00000 0.00183 D107 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D108 -3.13979 0.00000 -0.00000 -0.00000 -0.00000 -3.13979 D109 -0.00056 0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D110 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D111 3.13798 0.00000 -0.00000 -0.00000 -0.00000 3.13798 D112 -0.00208 0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D113 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D114 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D115 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D117 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D118 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D119 3.14059 0.00000 -0.00000 -0.00000 -0.00000 3.14059 D120 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D121 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D122 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D123 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14115 D124 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.756505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746610 -1.477934 2.592278 2 9 0 -3.556012 -1.004198 1.737615 3 9 0 -6.957229 -0.992279 -1.487914 4 8 0 -0.810626 0.371674 -1.218296 5 7 0 -2.229910 1.998733 0.844730 6 7 0 1.594184 -1.032351 0.203022 7 7 0 -2.013588 2.780440 -0.247690 8 7 0 -3.903898 3.422281 0.833945 9 7 0 8.773155 0.633997 -1.723063 10 6 0 -1.520152 -0.155648 -0.119961 11 6 0 -0.846108 -1.513693 0.242128 12 6 0 -1.405495 0.829269 1.066065 13 6 0 -2.987123 -0.391643 -0.483158 14 6 0 -0.756131 -2.420117 -0.980684 15 6 0 0.509887 -1.324744 0.856971 16 6 0 -3.938738 -0.803626 0.449347 17 6 0 -3.445403 -0.192528 -1.787209 18 6 0 2.680149 -0.904146 1.040091 19 6 0 -5.274080 -1.011671 0.147048 20 6 0 -4.774836 -0.390306 -2.144613 21 6 0 -3.364485 2.387434 1.458045 22 6 0 2.403775 -1.108016 2.373188 23 6 0 -5.669005 -0.797408 -1.165849 24 6 0 3.987101 -0.576467 0.467420 25 6 0 -3.046183 3.614436 -0.197128 26 6 0 5.136760 -0.473510 1.266368 27 6 0 4.106725 -0.357533 -0.913690 28 6 0 6.365078 -0.162867 0.710483 29 6 0 5.331263 -0.046562 -1.480585 30 6 0 6.474062 0.053870 -0.672686 31 6 0 7.736679 0.372684 -1.249876 32 1 0 -1.491696 -1.979699 0.996034 33 1 0 -0.361434 1.143031 1.157805 34 1 0 -1.722325 0.377684 2.007352 35 1 0 -0.105147 -1.972259 -1.732631 36 1 0 -1.744355 -2.574606 -1.421596 37 1 0 -0.346222 -3.394257 -0.704953 38 1 0 -1.050091 1.313422 -1.284530 39 1 0 -2.722231 0.120829 -2.532725 40 1 0 -5.977299 -1.326193 0.907926 41 1 0 -5.120067 -0.233698 -3.159840 42 1 0 -3.741444 1.895117 2.344266 43 1 0 3.075756 -1.069071 3.218754 44 1 0 -3.171929 4.394595 -0.934625 45 1 0 5.072580 -0.641055 2.337424 46 1 0 3.218447 -0.435289 -1.531221 47 1 0 7.248006 -0.086488 1.336370 48 1 0 5.414621 0.121185 -2.549372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412191 0.000000 3 F 8.731149 4.687479 0.000000 4 O 4.512927 4.262344 6.301888 0.000000 5 N 4.899062 3.401967 6.060934 2.986262 0.000000 6 N 2.573999 5.374039 8.717083 3.126427 4.921682 7 N 5.815313 4.543566 6.341226 2.862053 1.360604 8 N 6.980763 4.531154 5.848265 4.804812 2.197462 9 N 9.354564 12.910010 15.815975 9.600650 11.380840 10 C 3.773975 2.883635 5.668603 1.409906 2.464901 11 C 2.839231 3.136822 6.372654 2.385101 3.822979 12 C 3.504864 2.904704 6.376723 2.404489 1.447859 13 C 4.957731 2.372908 4.139087 2.420790 2.837350 14 C 3.988985 4.151303 6.383544 2.802415 5.003039 15 C 1.758066 4.172507 7.833699 2.988030 4.307218 16 C 5.196088 1.358803 3.591638 3.734628 3.305999 17 C 6.197188 3.618760 3.614153 2.753913 3.634026 18 C 2.545013 6.275847 9.963816 4.348969 5.707324 19 C 6.515002 2.341307 2.346587 4.868288 4.337771 20 C 7.355775 4.115105 2.357216 4.141695 4.595685 21 C 5.755750 3.408520 5.745341 4.212871 1.347035 22 C 1.712027 5.994481 10.126693 5.041887 5.784386 23 C 7.466374 3.596889 1.342097 4.997334 4.867052 24 C 3.978498 7.661260 11.125403 5.172890 6.739825 25 C 6.935293 5.033382 6.179339 4.068906 2.088603 26 C 4.694712 8.721696 12.414498 6.500715 7.781876 27 C 4.983723 8.134196 11.097015 4.980449 6.985483 28 C 6.069410 10.009539 13.527925 7.449608 8.863654 29 C 6.297308 9.500397 12.324832 6.161698 8.170781 30 C 6.768317 10.369737 13.496615 7.312002 9.046777 31 C 8.188284 11.762048 14.759090 8.547363 10.313307 32 H 2.794597 2.400614 6.084164 3.300919 4.049170 33 H 3.186680 3.892570 7.420505 2.538232 2.078808 34 H 3.143421 2.311874 6.441887 3.352019 2.058429 35 H 4.435615 4.988810 6.926131 2.501253 5.189044 36 H 4.849616 3.965968 5.448139 3.097378 5.127126 37 H 3.967154 4.688420 7.077284 3.829025 5.918964 38 H 5.103865 4.558987 6.344439 0.973970 2.528907 39 H 6.391757 4.494072 4.501761 2.333427 3.895652 40 H 6.933326 2.579670 2.609945 5.839356 5.010194 41 H 8.309806 5.198558 2.597296 4.765223 5.419717 42 H 5.619752 2.967901 5.776153 4.858232 2.131685 43 H 2.446336 6.795463 11.082392 6.071830 6.572481 44 H 7.891805 6.036170 6.607045 4.673340 3.129482 45 H 4.413540 8.657034 12.628257 6.948444 7.907147 46 H 4.919384 7.543358 10.191001 4.120988 6.422943 47 H 6.766209 10.850345 14.511573 8.466273 9.717034 48 H 7.126295 10.005848 12.467124 6.370887 8.572279 6 7 8 9 10 6 N 0.000000 7 N 5.268448 0.000000 8 N 7.104274 2.270499 0.000000 9 N 7.617359 11.096747 13.229531 0.000000 10 C 3.251463 2.980001 4.403834 10.447280 0.000000 11 C 2.487618 4.476886 5.836451 10.050113 1.558759 12 C 3.634357 2.429567 3.608269 10.555676 1.545918 13 C 4.676508 3.326459 4.137783 11.869855 1.529579 14 C 2.975069 5.400396 6.880038 10.034243 2.540157 15 C 1.299555 4.943757 6.481995 8.875520 2.538156 16 C 5.543123 4.127661 4.243514 12.976069 2.567790 17 C 5.483043 3.641257 4.488597 12.246650 2.547090 18 C 1.377113 6.104566 7.880998 6.864812 4.421368 19 C 6.868523 5.016645 4.691391 14.266407 3.859540 20 C 6.818212 4.612639 4.915909 13.593196 3.840215 21 C 6.152919 2.211087 1.323395 12.669503 3.515527 22 C 2.317496 6.442220 7.917045 7.770643 4.745524 23 C 7.394790 5.196737 4.992049 14.523615 4.326514 24 C 2.450263 6.912921 8.853936 5.400904 5.554452 25 C 6.579191 1.328291 1.354884 12.284472 4.067954 26 C 3.740702 8.000502 9.853814 4.835974 6.807159 27 C 2.831129 6.910041 9.028361 4.838779 5.686168 28 C 4.875956 8.932145 10.877518 3.515107 7.928842 29 C 4.215693 7.966104 10.133021 3.516899 6.986063 30 C 5.075426 8.924966 11.014453 2.593390 8.016037 31 C 6.466473 10.093036 12.212509 1.168963 9.340490 32 H 3.324002 4.947539 5.918309 10.935816 2.138555 33 H 3.077067 2.717745 4.224797 9.591624 2.159138 34 H 4.030266 3.308063 3.925011 11.141670 2.202447 35 H 2.741879 5.332480 7.079469 9.252941 2.811231 36 H 4.020419 5.488812 6.761194 11.000183 2.756063 37 H 3.188760 6.412183 7.841585 10.021299 3.494127 38 H 3.835056 2.038506 4.132728 9.856475 1.932704 39 H 5.238852 3.577302 4.861110 11.535285 2.709772 40 H 7.609901 5.823305 5.181936 15.110935 4.721534 41 H 7.551679 5.216882 5.549376 13.994244 4.712361 42 H 6.451661 3.238444 2.153993 13.219258 3.900280 43 H 3.360215 7.261982 8.635688 7.731905 5.753583 44 H 7.311759 2.102172 2.146861 12.547859 4.908844 45 H 4.099759 8.282706 9.967361 5.639821 7.052551 46 H 2.449962 6.273959 8.438166 5.659943 4.952189 47 H 5.843358 9.823729 11.701660 3.493610 8.888547 48 H 4.847892 8.218739 10.448868 3.496501 7.353213 11 12 13 14 15 11 C 0.000000 12 C 2.545832 0.000000 13 C 2.523684 2.528293 0.000000 14 C 1.524785 3.894787 3.056070 0.000000 15 C 1.500818 2.890013 3.859495 2.485884 0.000000 16 C 3.179858 3.076362 1.394584 3.845390 4.497553 17 C 3.552466 3.653281 1.396501 3.583967 4.890594 18 C 3.666439 4.438230 5.890748 4.264940 2.218214 19 C 4.457354 4.381735 2.451890 4.864912 5.835775 20 C 4.732170 4.811265 2.440564 4.650253 6.149062 21 C 4.799945 2.533608 3.410856 5.988611 5.399287 22 C 3.907395 4.469025 6.142775 4.791146 2.435714 23 C 5.075017 5.079865 2.796999 5.177239 6.522927 24 C 4.928393 5.604870 7.041133 5.290964 3.578084 25 C 5.597408 3.470542 4.016711 6.501855 6.176750 26 C 6.158389 6.673714 8.310537 6.600355 4.722305 27 C 5.215667 5.975994 7.106983 5.282624 4.124074 28 C 7.351550 7.841721 9.430842 7.659428 5.971154 29 C 6.578763 7.255096 8.385075 6.552864 5.508501 30 C 7.541818 8.106289 9.473565 7.647951 6.309660 31 C 8.913401 9.442002 10.778311 8.944273 7.716644 32 H 1.096503 2.811163 2.635571 2.154632 2.110601 33 H 2.851589 1.094041 3.455753 4.174320 2.634314 34 H 2.731498 1.091023 2.897277 4.205899 3.033876 35 H 2.158467 4.167993 3.516436 1.090771 2.739267 36 H 2.168031 4.229615 2.681504 1.093095 3.440294 37 H 2.164110 4.700717 4.004903 1.092247 2.730461 38 H 3.219452 2.426110 2.702136 3.757399 3.738913 39 H 3.727104 3.897046 2.129207 3.568023 4.901663 40 H 5.177602 5.056917 3.427776 5.658985 6.487386 41 H 5.610570 5.725925 3.426226 5.345380 7.001538 42 H 4.941856 2.868185 3.713839 6.211975 5.536548 43 H 4.943582 5.321595 7.135934 5.843283 3.496723 44 H 6.457713 4.453605 4.811034 7.230388 7.033947 45 H 6.338977 6.763406 8.542640 6.938932 4.845342 46 H 4.563806 5.452141 6.293604 4.476595 3.718991 47 H 8.291499 8.706018 10.400080 8.653368 6.867704 48 H 7.047129 7.751564 8.667268 6.855448 6.144127 16 17 18 19 20 16 C 0.000000 17 C 2.370443 0.000000 18 C 6.645957 6.783981 0.000000 19 C 1.384849 2.785032 8.004926 0.000000 20 C 2.756541 1.390771 8.123002 2.426324 0.000000 21 C 3.395600 4.146615 6.895417 4.113293 4.762780 22 C 6.634854 7.236015 1.376625 7.994651 8.512232 23 C 2.367007 2.386707 8.636314 1.387651 1.386812 24 C 7.929114 7.776431 1.464052 9.276935 9.144884 25 C 4.553444 4.144961 7.398592 5.146149 4.776913 26 C 9.118177 9.113550 2.504314 10.484659 10.482435 27 C 8.172291 7.604269 2.480155 9.463222 8.966514 28 C 10.327022 10.123482 3.773174 11.683661 11.502216 29 C 9.498984 8.783233 3.757348 10.772833 10.133722 30 C 10.508123 9.984922 4.271437 11.824812 11.353482 31 C 11.856914 11.209244 5.695853 13.158559 12.566651 32 H 2.769482 3.841535 4.308484 3.995534 4.813402 33 H 4.133822 4.468522 3.668244 5.458797 5.721469 34 H 2.955564 4.206284 4.686199 4.243348 5.210224 35 H 4.563239 3.785199 4.072679 5.583350 4.947555 36 H 3.384097 2.949836 5.331657 4.166818 3.804962 37 H 4.577112 4.585551 4.290075 5.539532 5.541567 38 H 3.979007 2.873689 4.923023 5.029667 4.185230 39 H 3.350710 1.084881 6.557537 3.869842 2.150599 40 H 2.153857 3.867744 8.668736 1.082763 3.411714 41 H 3.840128 2.165713 8.884384 3.400658 1.083696 42 H 3.303462 4.638425 7.125559 3.952993 5.142090 43 H 7.546071 8.267617 2.220423 8.897102 9.531957 44 H 5.433679 4.673691 8.137750 5.900573 5.189284 45 H 9.208426 9.474693 2.734231 10.582461 10.822344 46 H 7.435295 6.673182 2.668565 8.675934 8.016910 47 H 11.244747 11.140780 4.649911 12.612418 12.520314 48 H 9.865744 8.898277 4.627406 11.081623 10.210312 21 22 23 24 25 21 C 0.000000 22 C 6.806503 0.000000 23 C 4.726399 8.819923 0.000000 24 C 7.988233 2.534052 9.795752 0.000000 25 C 2.084813 7.655725 5.223215 8.214156 0.000000 26 C 8.971784 3.016099 11.080846 1.403793 9.263567 27 C 8.305357 3.777147 9.788870 1.403463 8.213044 28 C 10.085994 4.398842 12.196000 2.425885 10.181532 29 C 9.496100 4.954638 11.030354 2.425344 9.232105 30 C 10.333564 5.214841 12.182855 2.807515 10.175404 31 C 11.602926 6.615053 13.456914 4.231942 11.308728 32 H 4.774164 4.222686 4.849893 5.680291 5.927429 33 H 3.264506 3.767062 6.110236 4.726845 3.892500 34 H 2.652833 4.400664 5.198685 5.989937 4.133871 35 H 6.309566 4.888697 5.714721 4.851283 6.497585 36 H 5.961459 5.810185 4.315868 6.356927 6.441919 37 H 6.871421 4.718510 5.940376 5.300197 7.527912 38 H 3.745883 5.583141 5.079768 5.658119 3.234423 39 H 4.634245 7.200971 3.375646 7.382562 4.214884 40 H 4.573888 8.510993 2.162222 10.002270 5.849991 41 H 5.592608 9.380141 2.143619 9.808925 5.280795 42 H 1.081602 6.839837 4.825567 8.328366 3.146129 43 H 7.518259 1.080766 9.786183 2.939906 8.430991 44 H 3.129000 8.503460 5.765912 8.827735 1.080908 45 H 9.007170 2.709585 11.299514 2.163181 9.510387 46 H 7.761345 4.044832 8.902327 2.146003 7.577972 47 H 10.897709 5.058170 13.176330 3.410081 11.046211 48 H 9.913020 5.899808 11.207350 3.409629 9.450981 26 27 28 29 30 26 C 0.000000 27 C 2.413934 0.000000 28 C 1.383573 2.788547 0.000000 29 C 2.786731 1.384761 2.425506 0.000000 30 C 2.413801 2.414874 1.404282 1.403131 0.000000 31 C 3.715792 3.717903 2.451757 2.452554 1.424427 32 H 6.802801 6.133579 8.069158 7.511553 8.388881 33 H 5.731939 5.148518 6.866690 6.386160 7.159677 34 H 6.951304 6.561315 8.208542 7.880279 8.629497 35 H 6.222365 4.584525 7.148882 5.772901 6.965247 36 H 7.680462 6.277621 8.724972 7.513910 8.660954 37 H 6.517665 5.393886 7.582011 6.636452 7.642440 38 H 6.926567 5.433449 7.819478 6.527609 7.653346 39 H 8.749290 7.034539 9.652879 8.123656 9.382752 40 H 11.152482 10.292917 12.398652 11.628672 12.626927 41 H 11.173689 9.497064 12.119941 10.587031 11.861385 42 H 9.251743 8.791045 10.442525 10.035617 10.809660 43 H 2.900731 4.318134 4.234651 5.311932 5.287039 44 H 9.878113 8.692639 10.697259 9.608654 10.580910 45 H 1.085980 3.403382 2.132171 3.872665 3.392320 46 H 3.392328 1.084633 3.873079 2.148875 3.402262 47 H 2.147568 3.873484 1.084956 3.407453 2.157544 48 H 3.871788 2.148305 3.407449 1.085078 2.156130 31 32 33 34 35 31 C 0.000000 32 H 9.784718 0.000000 33 H 8.483502 3.324922 0.000000 34 H 10.004115 2.575502 1.777501 0.000000 35 H 8.199149 3.060749 4.257386 4.703719 0.000000 36 H 9.930056 2.502535 4.731448 4.524841 1.773857 37 H 8.934208 2.491273 4.904802 4.845390 1.770966 38 H 8.837054 4.029967 2.543282 3.487691 3.448102 39 H 10.540300 4.287024 4.498697 4.655973 3.445330 40 H 13.986260 4.533814 6.139824 4.713463 6.470867 41 H 13.011978 5.786613 6.571304 6.214363 5.496266 42 H 12.123653 4.679028 3.660299 2.548128 6.693306 43 H 6.616004 5.160556 4.577682 5.155790 5.953998 44 H 11.630687 6.868934 4.780148 5.185764 7.111877 45 H 4.581901 6.832350 5.839775 6.878773 6.719100 46 H 4.598521 5.563961 4.747369 6.131366 3.667304 47 H 2.671761 8.948880 7.710200 9.007359 8.188025 48 H 2.672807 8.042439 6.939030 8.471453 5.959648 36 37 38 39 40 36 H 0.000000 37 H 1.772055 0.000000 38 H 3.951904 4.795163 0.000000 39 H 3.075097 4.619741 2.403397 0.000000 40 H 4.990293 6.211868 6.004315 4.952516 0.000000 41 H 4.460580 6.229382 4.740788 2.503714 4.298268 42 H 6.176448 6.985897 4.555207 5.288850 4.175998 43 H 6.858056 5.701920 6.555795 8.253000 9.346862 44 H 7.130559 8.288763 3.757427 4.584891 6.632685 45 H 8.021187 6.797028 7.377373 9.222684 11.163006 46 H 5.405377 4.705856 4.619444 6.050118 9.555359 47 H 9.729319 8.531157 8.814039 10.696658 13.290189 48 H 7.732406 6.996251 6.694307 8.136868 11.992650 41 42 43 44 45 41 H 0.000000 42 H 6.060334 0.000000 43 H 10.419012 7.485008 0.000000 44 H 5.492534 4.162074 9.280935 0.000000 45 H 11.587748 9.171654 2.224241 10.199804 0.000000 46 H 8.498462 8.300017 4.794195 8.032472 4.294946 47 H 13.160806 11.212075 4.681507 11.567738 2.458075 48 H 10.558327 10.532238 6.337056 9.726164 4.957699 46 47 48 46 H 0.000000 47 H 4.958032 0.000000 48 H 2.483842 4.301560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932360 0.0608564 0.0595588 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6288649099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2414 1631. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1299 813. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990382 A.U. after 4 cycles NFock= 4 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 -0.000001013 -0.000004329 -0.000001693 2 9 -0.000000787 -0.000003278 -0.000003046 3 9 0.000000506 0.000002543 -0.000004482 4 8 0.000000489 0.000002017 0.000000726 5 7 -0.000000663 -0.000001302 0.000003064 6 7 -0.000000305 -0.000000260 -0.000000660 7 7 -0.000000659 -0.000000223 0.000003941 8 7 -0.000000965 -0.000002232 0.000004656 9 7 0.000000573 0.000003221 0.000004977 10 6 0.000000085 0.000000569 -0.000000861 11 6 0.000000347 -0.000000684 -0.000002648 12 6 -0.000000049 -0.000001951 0.000000978 13 6 0.000000138 0.000000714 -0.000001389 14 6 0.000000354 0.000001914 -0.000004518 15 6 -0.000000318 -0.000001750 -0.000002861 16 6 0.000000006 -0.000000899 -0.000002940 17 6 0.000000663 0.000003127 -0.000001487 18 6 -0.000000214 -0.000001683 -0.000000326 19 6 -0.000000348 -0.000000375 -0.000004102 20 6 0.000000894 0.000003768 -0.000002486 21 6 -0.000000222 -0.000002447 0.000003380 22 6 -0.000001110 -0.000004666 -0.000000942 23 6 0.000000672 0.000001915 -0.000003132 24 6 -0.000000317 -0.000000813 0.000000684 25 6 0.000001117 0.000000761 0.000006003 26 6 -0.000000581 -0.000002228 0.000001359 27 6 0.000000320 0.000001627 0.000001546 28 6 -0.000000289 -0.000001156 0.000002217 29 6 0.000000683 0.000002769 0.000002330 30 6 0.000000212 0.000001247 0.000003143 31 6 0.000000761 0.000002544 0.000003935 32 1 -0.000000482 -0.000001997 -0.000003983 33 1 -0.000000516 -0.000002109 0.000002361 34 1 -0.000000932 -0.000003852 0.000000109 35 1 0.000000697 0.000003086 -0.000003402 36 1 0.000000535 0.000002481 -0.000005203 37 1 0.000000396 0.000001189 -0.000006142 38 1 0.000000371 0.000002317 0.000002224 39 1 0.000001048 0.000004532 -0.000000725 40 1 -0.000000260 -0.000001809 -0.000004612 41 1 0.000001255 0.000005626 -0.000002244 42 1 -0.000001107 -0.000004615 0.000002221 43 1 -0.000001301 -0.000005920 -0.000000479 44 1 0.000000223 0.000001612 0.000006973 45 1 -0.000000949 -0.000004211 0.000001162 46 1 0.000000549 0.000002818 0.000000710 47 1 -0.000000556 -0.000002335 0.000002988 48 1 0.000001051 0.000004725 0.000002677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006973 RMS 0.000002454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000533 RMS 0.000000110 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= 3.37D-11 DEPred=-2.76D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.11D-04 DXMaxT set to 1.24D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00116 0.00250 0.00331 0.00480 0.00513 Eigenvalues --- 0.00871 0.00987 0.01309 0.01515 0.01538 Eigenvalues --- 0.01554 0.01802 0.01879 0.02029 0.02041 Eigenvalues --- 0.02113 0.02120 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02203 0.02207 0.02212 0.02235 Eigenvalues --- 0.02246 0.02258 0.02267 0.02275 0.02346 Eigenvalues --- 0.02415 0.02459 0.02601 0.03079 0.03929 Eigenvalues --- 0.04870 0.05038 0.05331 0.05510 0.05635 Eigenvalues --- 0.05684 0.05802 0.05970 0.06486 0.06780 Eigenvalues --- 0.07166 0.08262 0.08290 0.09403 0.12468 Eigenvalues --- 0.14564 0.15764 0.15917 0.15997 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16011 0.16014 Eigenvalues --- 0.16045 0.16126 0.16179 0.16544 0.17032 Eigenvalues --- 0.17464 0.19093 0.19838 0.21612 0.21997 Eigenvalues --- 0.22649 0.22839 0.23484 0.23879 0.24184 Eigenvalues --- 0.24227 0.24364 0.24695 0.24955 0.25014 Eigenvalues --- 0.25103 0.25956 0.25993 0.26141 0.27102 Eigenvalues --- 0.28106 0.28385 0.29712 0.30232 0.32225 Eigenvalues --- 0.32507 0.33223 0.33840 0.34301 0.34421 Eigenvalues --- 0.34503 0.34604 0.34638 0.34949 0.35342 Eigenvalues --- 0.35366 0.35387 0.35468 0.35495 0.35581 Eigenvalues --- 0.35679 0.35873 0.35939 0.36553 0.36634 Eigenvalues --- 0.37022 0.41423 0.42123 0.42246 0.42466 Eigenvalues --- 0.42973 0.43439 0.44918 0.45226 0.46147 Eigenvalues --- 0.46672 0.47020 0.47181 0.47350 0.47614 Eigenvalues --- 0.48255 0.48573 0.49622 0.51103 0.51740 Eigenvalues --- 0.52290 0.53094 0.54483 0.55563 0.61640 Eigenvalues --- 0.62104 0.64844 1.22484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.92960865D-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= 1.15794104D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32226 0.00000 0.00000 -0.00000 -0.00000 3.32226 R2 3.23526 -0.00000 0.00000 -0.00000 -0.00000 3.23526 R3 2.56776 -0.00000 0.00000 -0.00000 -0.00000 2.56776 R4 2.53620 0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66434 -0.00000 0.00000 -0.00000 -0.00000 2.66434 R6 1.84054 0.00000 0.00000 0.00000 0.00000 1.84054 R7 2.57117 -0.00000 0.00000 -0.00000 -0.00000 2.57117 R8 2.73606 -0.00000 0.00000 -0.00000 -0.00000 2.73606 R9 2.54553 -0.00000 0.00000 0.00000 0.00000 2.54553 R10 2.45580 -0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R12 2.51011 -0.00000 0.00000 -0.00000 -0.00000 2.51011 R13 2.50085 -0.00000 0.00000 0.00000 0.00000 2.50085 R14 2.56036 0.00000 0.00000 0.00000 0.00000 2.56036 R15 2.20902 -0.00000 0.00000 0.00000 0.00000 2.20902 R16 2.94563 0.00000 0.00000 -0.00000 -0.00000 2.94563 R17 2.92136 -0.00000 0.00000 -0.00000 -0.00000 2.92136 R18 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R19 2.88143 0.00000 0.00000 -0.00000 -0.00000 2.88143 R20 2.83614 -0.00000 0.00000 -0.00000 -0.00000 2.83614 R21 2.07209 0.00000 0.00000 -0.00000 -0.00000 2.07209 R22 2.06744 0.00000 0.00000 0.00000 0.00000 2.06744 R23 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R24 2.63538 -0.00000 0.00000 0.00000 0.00000 2.63538 R25 2.63901 0.00000 0.00000 0.00000 0.00000 2.63901 R26 2.06126 -0.00000 0.00000 0.00000 0.00000 2.06126 R27 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R28 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R29 2.61698 0.00000 0.00000 -0.00000 -0.00000 2.61698 R30 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R31 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R32 2.60144 0.00000 0.00000 0.00000 0.00000 2.60144 R33 2.76666 -0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62228 -0.00000 0.00000 -0.00000 -0.00000 2.62228 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62069 -0.00000 0.00000 0.00000 0.00000 2.62069 R37 2.04789 -0.00000 0.00000 0.00000 0.00000 2.04789 R38 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R39 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R40 2.65278 -0.00000 0.00000 0.00000 0.00000 2.65278 R41 2.65216 -0.00000 0.00000 -0.00000 -0.00000 2.65216 R42 2.04262 0.00000 0.00000 -0.00000 -0.00000 2.04262 R43 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R44 2.05220 0.00000 0.00000 -0.00000 -0.00000 2.05220 R45 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R46 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R47 2.65371 -0.00000 0.00000 -0.00000 -0.00000 2.65371 R48 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R49 2.65153 -0.00000 0.00000 0.00000 0.00000 2.65153 R50 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R51 2.69178 0.00000 0.00000 -0.00000 -0.00000 2.69178 A1 1.55599 -0.00000 0.00000 -0.00000 -0.00000 1.55599 A2 1.86595 -0.00000 0.00000 -0.00000 -0.00000 1.86595 A3 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A4 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A5 2.26929 -0.00000 0.00000 0.00000 0.00000 2.26929 A6 1.95307 0.00000 0.00000 -0.00000 -0.00000 1.95307 A7 1.77887 -0.00000 0.00000 -0.00000 -0.00000 1.77887 A8 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A9 1.86418 0.00000 0.00000 0.00000 0.00000 1.86418 A10 1.89869 0.00000 0.00000 -0.00000 -0.00000 1.89869 A11 1.93411 -0.00000 0.00000 -0.00000 -0.00000 1.93411 A12 1.92281 -0.00000 0.00000 -0.00000 -0.00000 1.92280 A13 1.91289 0.00000 0.00000 -0.00000 -0.00000 1.91289 A14 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A15 1.93600 -0.00000 0.00000 0.00000 0.00000 1.93600 A16 1.95646 -0.00000 0.00000 -0.00000 -0.00000 1.95646 A17 1.84979 0.00000 0.00000 -0.00000 -0.00000 1.84979 A18 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A19 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A20 1.87946 0.00000 0.00000 0.00000 0.00000 1.87946 A21 1.93381 -0.00000 0.00000 -0.00000 -0.00000 1.93381 A22 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A23 1.87639 0.00000 0.00000 -0.00000 -0.00000 1.87639 A24 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A25 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A26 1.90021 -0.00000 0.00000 -0.00000 -0.00000 1.90021 A27 2.14271 0.00000 0.00000 0.00000 0.00000 2.14271 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.02928 -0.00000 0.00000 -0.00000 -0.00000 2.02928 A30 1.92195 0.00000 0.00000 0.00000 0.00000 1.92195 A31 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A32 1.92824 0.00000 0.00000 -0.00000 -0.00000 1.92824 A33 1.89602 -0.00000 0.00000 -0.00000 -0.00000 1.89602 A34 1.89256 -0.00000 0.00000 -0.00000 -0.00000 1.89256 A35 1.89132 -0.00000 0.00000 -0.00000 -0.00000 1.89132 A36 1.98663 -0.00000 0.00000 0.00000 0.00000 1.98663 A37 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11187 A38 2.18465 0.00000 0.00000 0.00000 0.00000 2.18465 A39 2.07757 0.00000 0.00000 0.00000 0.00000 2.07757 A40 2.04472 -0.00000 0.00000 -0.00000 -0.00000 2.04472 A41 2.16083 0.00000 0.00000 0.00000 0.00000 2.16083 A42 2.13339 0.00000 0.00000 -0.00000 -0.00000 2.13339 A43 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 A44 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A45 2.00041 -0.00000 0.00000 -0.00000 -0.00000 2.00041 A46 2.07949 -0.00000 0.00000 0.00000 0.00000 2.07949 A47 2.20328 0.00000 0.00000 -0.00000 -0.00000 2.20328 A48 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 A49 2.11355 -0.00000 0.00000 0.00000 0.00000 2.11355 A50 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12317 0.00000 0.00000 0.00000 0.00000 2.12318 A53 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A54 1.93289 -0.00000 0.00000 -0.00000 -0.00000 1.93289 A55 2.13562 -0.00000 0.00000 -0.00000 -0.00000 2.13562 A56 2.21464 0.00000 0.00000 0.00000 0.00000 2.21464 A57 1.92864 0.00000 0.00000 0.00000 0.00000 1.92864 A58 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A59 2.24910 -0.00000 0.00000 0.00000 0.00000 2.24910 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06895 A61 2.08535 -0.00000 0.00000 -0.00000 -0.00000 2.08535 A62 2.12889 0.00000 0.00000 0.00000 0.00000 2.12889 A63 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A64 2.08970 -0.00000 0.00000 -0.00000 -0.00000 2.08970 A65 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 A66 2.01756 0.00000 0.00000 0.00000 0.00000 2.01756 A67 2.11489 0.00000 0.00000 -0.00000 -0.00000 2.11489 A68 2.15070 -0.00000 0.00000 0.00000 0.00000 2.15070 A69 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A70 2.09624 -0.00000 0.00000 0.00000 0.00000 2.09624 A71 2.07529 -0.00000 0.00000 -0.00000 -0.00000 2.07529 A72 2.10978 0.00000 0.00000 0.00000 0.00000 2.10978 A73 2.07064 -0.00000 0.00000 -0.00000 -0.00000 2.07064 A74 2.10276 -0.00000 0.00000 -0.00000 -0.00000 2.10276 A75 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A76 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A77 2.08769 -0.00000 0.00000 0.00000 0.00000 2.08769 A78 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A79 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A80 2.08691 -0.00000 0.00000 0.00000 0.00000 2.08691 A81 2.08618 -0.00000 0.00000 0.00000 0.00000 2.08618 A82 2.09723 0.00000 0.00000 -0.00000 -0.00000 2.09723 A83 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A84 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 A85 3.14191 0.00000 0.00000 -0.00000 -0.00000 3.14191 D1 0.00753 -0.00000 0.00000 -0.00001 -0.00001 0.00751 D2 -3.12562 -0.00000 0.00000 -0.00000 -0.00000 -3.12562 D3 -0.00682 0.00000 0.00000 0.00001 0.00001 -0.00680 D4 -3.13942 0.00000 0.00000 0.00001 0.00001 -3.13941 D5 -2.86236 0.00000 0.00000 -0.00001 -0.00001 -2.86238 D6 -0.78725 -0.00000 0.00000 -0.00001 -0.00001 -0.78726 D7 1.33820 -0.00000 0.00000 -0.00001 -0.00001 1.33819 D8 3.00434 0.00000 0.00000 0.00002 0.00002 3.00436 D9 0.01719 0.00000 0.00000 0.00001 0.00001 0.01720 D10 -1.03496 -0.00000 0.00000 0.00001 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D102 0.00323 -0.00000 0.00000 -0.00001 -0.00001 0.00322 D103 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D104 -3.13833 0.00000 0.00000 -0.00000 -0.00000 -3.13834 D105 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D106 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D107 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D108 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D109 -0.00056 -0.00000 0.00000 0.00000 0.00000 -0.00056 D110 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D111 3.13798 -0.00000 0.00000 0.00000 0.00000 3.13798 D112 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D113 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D114 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D117 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D118 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D119 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 D120 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D121 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D122 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D123 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.001794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746606 -1.477932 2.592273 2 9 0 -3.556018 -1.004179 1.737614 3 9 0 -6.957227 -0.992278 -1.487924 4 8 0 -0.810626 0.371678 -1.218298 5 7 0 -2.229912 1.998728 0.844737 6 7 0 1.594183 -1.032346 0.203017 7 7 0 -2.013606 2.780433 -0.247687 8 7 0 -3.903895 3.422281 0.833979 9 7 0 8.773159 0.633990 -1.723061 10 6 0 -1.520152 -0.155646 -0.119964 11 6 0 -0.846109 -1.513693 0.242121 12 6 0 -1.405492 0.829267 1.066064 13 6 0 -2.987123 -0.391640 -0.483161 14 6 0 -0.756132 -2.420114 -0.980693 15 6 0 0.509886 -1.324744 0.856965 16 6 0 -3.938740 -0.803615 0.449343 17 6 0 -3.445399 -0.192534 -1.787215 18 6 0 2.680147 -0.904146 1.040087 19 6 0 -5.274082 -1.011661 0.147043 20 6 0 -4.774831 -0.390313 -2.144621 21 6 0 -3.364475 2.387434 1.458071 22 6 0 2.403774 -1.108026 2.373184 23 6 0 -5.669003 -0.797406 -1.165857 24 6 0 3.987100 -0.576466 0.467419 25 6 0 -3.046189 3.614440 -0.197101 26 6 0 5.136752 -0.473475 1.266373 27 6 0 4.106733 -0.357565 -0.913697 28 6 0 6.365071 -0.162835 0.710489 29 6 0 5.331271 -0.046597 -1.480590 30 6 0 6.474063 0.053867 -0.672685 31 6 0 7.736681 0.372678 -1.249874 32 1 0 -1.491697 -1.979699 0.996026 33 1 0 -0.361431 1.143030 1.157802 34 1 0 -1.722317 0.377678 2.007351 35 1 0 -0.105148 -1.972254 -1.732639 36 1 0 -1.744356 -2.574603 -1.421604 37 1 0 -0.346222 -3.394255 -0.704963 38 1 0 -1.050100 1.313423 -1.284535 39 1 0 -2.722225 0.120817 -2.532732 40 1 0 -5.977303 -1.326176 0.907921 41 1 0 -5.120060 -0.233712 -3.159851 42 1 0 -3.741422 1.895117 2.344297 43 1 0 3.075755 -1.069092 3.218749 44 1 0 -3.171944 4.394600 -0.934595 45 1 0 5.072565 -0.640989 2.337433 46 1 0 3.218460 -0.435346 -1.531232 47 1 0 7.247993 -0.086429 1.336380 48 1 0 5.414635 0.121123 -2.549381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412194 0.000000 3 F 8.731146 4.687479 0.000000 4 O 4.512924 4.262344 6.301887 0.000000 5 N 4.899052 3.401947 6.060936 2.986265 0.000000 6 N 2.574000 5.374044 8.717081 3.126424 4.921678 7 N 5.815309 4.543539 6.341209 2.862052 1.360603 8 N 6.980748 4.531129 5.848283 4.804824 2.197462 9 N 9.354564 12.910014 15.815975 9.600652 11.380846 10 C 3.773971 2.883636 5.668603 1.409906 2.464901 11 C 2.839231 3.136832 6.372652 2.385101 3.822978 12 C 3.504855 2.904698 6.376727 2.404488 1.447858 13 C 4.957727 2.372908 4.139087 2.420789 2.837348 14 C 3.988986 4.151316 6.383540 2.802415 5.003038 15 C 1.758066 4.172515 7.833697 2.988029 4.307216 16 C 5.196087 1.358803 3.591638 3.734627 3.305989 17 C 6.197183 3.618760 3.614153 2.753912 3.634035 18 C 2.545013 6.275851 9.963814 4.348969 5.707321 19 C 6.515001 2.341306 2.346587 4.868288 4.337764 20 C 7.355770 4.115105 2.357216 4.141694 4.595694 21 C 5.755732 3.408500 5.745364 4.212881 1.347035 22 C 1.712027 5.994486 10.126692 5.041888 5.784386 23 C 7.466371 3.596888 1.342097 4.997333 4.867054 24 C 3.978498 7.661264 11.125402 5.172890 6.739824 25 C 6.935284 5.033359 6.179345 4.068918 2.088603 26 C 4.694712 8.721695 12.414493 6.500706 7.781857 27 C 4.983723 8.134206 11.097018 4.980461 6.985504 28 C 6.069411 10.009539 13.527920 7.449601 8.863640 29 C 6.297308 9.500406 12.324835 6.161709 8.170801 30 C 6.768318 10.369742 13.496614 7.312004 9.046780 31 C 8.188285 11.762053 14.759090 8.547366 10.313312 32 H 2.794597 2.400628 6.084162 3.300919 4.049165 33 H 3.186675 3.892567 7.420508 2.538230 2.078809 34 H 3.143407 2.311871 6.441895 3.352018 2.058428 35 H 4.435617 4.988820 6.926126 2.501253 5.189045 36 H 4.849617 3.965981 5.448135 3.097379 5.127126 37 H 3.967157 4.688436 7.077281 3.829026 5.918963 38 H 5.103867 4.558979 6.344429 0.973970 2.528913 39 H 6.391750 4.494073 4.501761 2.333427 3.895667 40 H 6.933327 2.579669 2.609945 5.839355 5.010182 41 H 8.309800 5.198558 2.597296 4.765223 5.419730 42 H 5.619728 2.967888 5.776190 4.858242 2.131685 43 H 2.446335 6.795468 11.082392 6.071834 6.572485 44 H 7.891798 6.036145 6.607042 4.673351 3.129481 45 H 4.413541 8.657029 12.628249 6.948429 7.907112 46 H 4.919384 7.543373 10.191008 4.121013 6.422982 47 H 6.766209 10.850342 14.511566 8.466262 9.717010 48 H 7.126295 10.005861 12.467130 6.370906 8.572312 6 7 8 9 10 6 N 0.000000 7 N 5.268449 0.000000 8 N 7.104272 2.270499 0.000000 9 N 7.617359 11.096767 13.229539 0.000000 10 C 3.251461 2.979995 4.403839 10.447281 0.000000 11 C 2.487618 4.476882 5.836454 10.050114 1.558759 12 C 3.634350 2.429567 3.608269 10.555675 1.545918 13 C 4.676506 3.326444 4.137792 11.869856 1.529579 14 C 2.975071 5.400391 6.880046 10.034243 2.540157 15 C 1.299556 4.943758 6.481994 8.875520 2.538155 16 C 5.543125 4.127638 4.243508 12.976071 2.567790 17 C 5.483037 3.641251 4.488626 12.246649 2.547090 18 C 1.377113 6.104572 7.880994 6.864812 4.421366 19 C 6.868524 5.016621 4.691390 14.266409 3.859540 20 C 6.818207 4.612630 4.915940 13.593195 3.840214 21 C 6.152913 2.211087 1.323395 12.669503 3.515533 22 C 2.317496 6.442230 7.917040 7.770643 4.745525 23 C 7.394788 5.196720 4.992066 14.523616 4.326513 24 C 2.450263 6.912931 8.853934 5.400904 5.554451 25 C 6.579192 1.328291 1.354884 12.284487 4.067959 26 C 3.740703 8.000494 9.853790 4.835974 6.807151 27 C 2.831128 6.910076 9.028387 4.838779 5.686177 28 C 4.875957 8.932142 10.877499 3.515107 7.928836 29 C 4.215693 7.966139 10.133047 3.516899 6.986071 30 C 5.075426 8.924983 11.014457 2.593390 8.016038 31 C 6.466473 10.093055 12.212516 1.168963 9.340492 32 H 3.324003 4.947532 5.918307 10.935816 2.138554 33 H 3.077061 2.717751 4.224795 9.591622 2.159138 34 H 4.030255 3.308062 3.925008 11.141664 2.202447 35 H 2.741882 5.332478 7.079479 9.252942 2.811231 36 H 4.020421 5.488805 6.761204 11.000184 2.756064 37 H 3.188763 6.412179 7.841591 10.021297 3.494127 38 H 3.835059 2.038508 4.132739 9.856488 1.932702 39 H 5.238844 3.577307 4.861148 11.535283 2.709772 40 H 7.609903 5.823278 5.181924 15.110938 4.721534 41 H 7.551672 5.216879 5.549417 13.994241 4.712361 42 H 6.451651 3.238443 2.153994 13.219250 3.900289 43 H 3.360215 7.261998 8.635686 7.731907 5.753585 44 H 7.311763 2.102172 2.146861 12.547882 4.908848 45 H 4.099761 8.282681 9.967316 5.639820 7.052537 46 H 2.449960 6.274012 8.438214 5.659943 4.952206 47 H 5.843359 9.823715 11.701627 3.493610 8.888537 48 H 4.847891 8.218789 10.448913 3.496501 7.353226 11 12 13 14 15 11 C 0.000000 12 C 2.545830 0.000000 13 C 2.523684 2.528294 0.000000 14 C 1.524785 3.894786 3.056070 0.000000 15 C 1.500818 2.890010 3.859494 2.485885 0.000000 16 C 3.179862 3.076361 1.394584 3.845396 4.497555 17 C 3.552461 3.653287 1.396502 3.583958 4.890590 18 C 3.666439 4.438225 5.890747 4.264941 2.218214 19 C 4.457356 4.381735 2.451890 4.864916 5.835777 20 C 4.732165 4.811271 2.440564 4.650244 6.149058 21 C 4.799947 2.533608 3.410869 5.988617 5.399284 22 C 3.907394 4.469024 6.142775 4.791145 2.435713 23 C 5.075015 5.079869 2.796999 5.177236 6.522926 24 C 4.928393 5.604865 7.041133 5.290965 3.578084 25 C 5.597412 3.470543 4.016715 6.501863 6.176752 26 C 6.158390 6.673696 8.310530 6.600362 4.722305 27 C 5.215667 5.976006 7.106990 5.282617 4.124074 28 C 7.351551 7.841706 9.430837 7.659435 5.971155 29 C 6.578763 7.255106 8.385082 6.552859 5.508501 30 C 7.541819 8.106287 9.473565 7.647952 6.309661 31 C 8.913402 9.442001 10.778312 8.944273 7.716644 32 H 1.096503 2.811161 2.635570 2.154632 2.110601 33 H 2.851589 1.094041 3.455754 4.174320 2.634314 34 H 2.731494 1.091023 2.897281 4.205896 3.033868 35 H 2.158467 4.167992 3.516435 1.090771 2.739268 36 H 2.168031 4.229616 2.681505 1.093095 3.440295 37 H 2.164109 4.700715 4.004903 1.092247 2.730460 38 H 3.219453 2.426114 2.702128 3.757398 3.738918 39 H 3.727096 3.897053 2.129207 3.568008 4.901657 40 H 5.177607 5.056916 3.427776 5.658992 6.487389 41 H 5.610563 5.725932 3.426226 5.345367 7.001532 42 H 4.941858 2.868185 3.713859 6.211983 5.536540 43 H 4.943581 5.321597 7.135935 5.843281 3.496722 44 H 6.457716 4.453605 4.811034 7.230395 7.033951 45 H 6.338978 6.763376 8.542629 6.938945 4.845343 46 H 4.563806 5.452167 6.293617 4.476581 3.718990 47 H 8.291500 8.705997 10.400072 8.653377 6.867704 48 H 7.047129 7.751583 8.667279 6.855438 6.144127 16 17 18 19 20 16 C 0.000000 17 C 2.370443 0.000000 18 C 6.645958 6.783977 0.000000 19 C 1.384849 2.785032 8.004927 0.000000 20 C 2.756541 1.390771 8.122998 2.426324 0.000000 21 C 3.395601 4.146645 6.895409 4.113300 4.762812 22 C 6.634856 7.236012 1.376625 7.994652 8.512229 23 C 2.367006 2.386707 8.636312 1.387651 1.386812 24 C 7.929115 7.776427 1.464053 9.276935 9.144881 25 C 4.553433 4.144983 7.398593 5.146140 4.776933 26 C 9.118174 9.113542 2.504314 10.484656 10.482427 27 C 8.172299 7.604273 2.480155 9.463229 8.966517 28 C 10.327020 10.123475 3.773174 11.683658 11.502210 29 C 9.498991 8.783238 3.757348 10.772839 10.133725 30 C 10.508126 9.984920 4.271438 11.824814 11.353481 31 C 11.856917 11.209243 5.695853 13.158561 12.566649 32 H 2.769487 3.841529 4.308485 3.995536 4.813396 33 H 4.133822 4.468525 3.668240 5.458797 5.721472 34 H 2.955567 4.206291 4.686188 4.243353 5.210233 35 H 4.563244 3.785190 4.072682 5.583352 4.947545 36 H 3.384105 2.949826 5.331658 4.166822 3.804951 37 H 4.577120 4.585541 4.290076 5.539537 5.541557 38 H 3.978998 2.873682 4.923030 5.029657 4.185222 39 H 3.350710 1.084881 6.557531 3.869842 2.150599 40 H 2.153857 3.867744 8.668738 1.082763 3.411714 41 H 3.840128 2.165713 8.884379 3.400658 1.083696 42 H 3.303474 4.638460 7.125544 3.953015 5.142131 43 H 7.546074 8.267617 2.220423 8.897104 9.531956 44 H 5.433664 4.673707 8.137755 5.900558 5.189298 45 H 9.208418 9.474680 2.734232 10.582453 10.822332 46 H 7.435309 6.673193 2.668564 8.675944 8.016918 47 H 11.244741 11.140770 4.649911 12.612413 12.520305 48 H 9.865755 8.898286 4.627406 11.081633 10.210320 21 22 23 24 25 21 C 0.000000 22 C 6.806494 0.000000 23 C 4.726421 8.819922 0.000000 24 C 7.988226 2.534052 9.795751 0.000000 25 C 2.084813 7.655727 5.223221 8.214161 0.000000 26 C 8.971756 3.016099 11.080840 1.403793 9.263549 27 C 8.305374 3.777147 9.788874 1.403463 8.213077 28 C 10.085971 4.398843 12.195995 2.425886 10.181520 29 C 9.496117 4.954639 11.030359 2.425344 9.232139 30 C 10.333561 5.214841 12.182855 2.807515 10.175415 31 C 11.602925 6.615054 13.456914 4.231942 11.308742 32 H 4.774163 4.222686 4.849891 5.680291 5.927428 33 H 3.264502 3.767064 6.110238 4.726840 3.892500 34 H 2.652830 4.400657 5.198692 5.989927 4.133869 35 H 6.309574 4.888697 5.714717 4.851286 6.497596 36 H 5.961470 5.810184 4.315865 6.356929 6.441928 37 H 6.871426 4.718507 5.940374 5.300198 7.527918 38 H 3.745893 5.583151 5.079759 5.658128 3.234434 39 H 4.634280 7.200968 3.375646 7.382557 4.214918 40 H 4.573887 8.510995 2.162221 10.002272 5.849974 41 H 5.592646 9.380137 2.143619 9.808921 5.280824 42 H 1.081602 6.839820 4.825602 8.328352 3.146129 43 H 7.518252 1.080766 9.786183 2.939906 8.430997 44 H 3.129000 8.503466 5.765910 8.827744 1.080908 45 H 9.007123 2.709584 11.299505 2.163181 9.510348 46 H 7.761382 4.044833 8.902336 2.146002 7.578028 47 H 10.897673 5.058170 13.176323 3.410082 11.046184 48 H 9.913052 5.899808 11.207358 3.409629 9.451034 26 27 28 29 30 26 C 0.000000 27 C 2.413934 0.000000 28 C 1.383573 2.788546 0.000000 29 C 2.786731 1.384761 2.425506 0.000000 30 C 2.413801 2.414874 1.404282 1.403131 0.000000 31 C 3.715792 3.717903 2.451757 2.452554 1.424427 32 H 6.802803 6.133578 8.069160 7.511552 8.388881 33 H 5.731919 5.148532 6.866674 6.386172 7.159675 34 H 6.951283 6.561320 8.208523 7.880282 8.629490 35 H 6.222373 4.584520 7.148889 5.772897 6.965249 36 H 7.680469 6.277616 8.724979 7.513907 8.660955 37 H 6.517678 5.393872 7.582021 6.636440 7.642439 38 H 6.926563 5.433475 7.819478 6.527633 7.653357 39 H 8.749280 7.034542 9.652870 8.123659 9.382749 40 H 11.152480 10.292924 12.398651 11.628679 12.626930 41 H 11.173680 9.497065 12.119934 10.587032 11.861382 42 H 9.251709 8.791054 10.442495 10.035626 10.809650 43 H 2.900731 4.318135 4.234651 5.311933 5.287040 44 H 9.878100 8.692678 10.697251 9.608695 10.580927 45 H 1.085979 3.403382 2.132171 3.872665 3.392320 46 H 3.392328 1.084633 3.873079 2.148875 3.402262 47 H 2.147568 3.873484 1.084956 3.407453 2.157544 48 H 3.871788 2.148305 3.407449 1.085078 2.156130 31 32 33 34 35 31 C 0.000000 32 H 9.784718 0.000000 33 H 8.483500 3.324923 0.000000 34 H 10.004109 2.575498 1.777501 0.000000 35 H 8.199150 3.060749 4.257385 4.703716 0.000000 36 H 9.930057 2.502535 4.731449 4.524840 1.773857 37 H 8.934206 2.491274 4.904802 4.845386 1.770966 38 H 8.837066 4.029966 2.543287 3.487694 3.448102 39 H 10.540298 4.287016 4.498701 4.655980 3.445314 40 H 13.986263 4.533819 6.139824 4.713467 6.470871 41 H 13.011976 5.786605 6.571308 6.214373 5.496253 42 H 12.123644 4.679027 3.660293 2.548124 6.693314 43 H 6.616005 5.160554 4.577689 5.155786 5.953998 44 H 11.630708 6.868932 4.780148 5.185762 7.111888 45 H 4.581900 6.832354 5.839741 6.878740 6.719112 46 H 4.598521 5.563959 4.747399 6.131382 3.667291 47 H 2.671761 8.948883 7.710175 9.007334 8.188035 48 H 2.672807 8.042437 6.939052 8.471465 5.959640 36 37 38 39 40 36 H 0.000000 37 H 1.772055 0.000000 38 H 3.951901 4.795162 0.000000 39 H 3.075081 4.619725 2.403395 0.000000 40 H 4.990300 6.211877 6.004305 4.952516 0.000000 41 H 4.460566 6.229368 4.740781 2.503714 4.298268 42 H 6.176461 6.985902 4.555217 5.288886 4.176011 43 H 6.858054 5.701914 6.555809 8.252999 9.346865 44 H 7.130567 8.288770 3.757437 4.584922 6.632661 45 H 8.021199 6.797051 7.377358 9.222669 11.163001 46 H 5.405366 4.705828 4.619487 6.050128 9.555370 47 H 9.729328 8.531173 8.814031 10.696646 13.290185 48 H 7.732398 6.996230 6.694342 8.136877 11.992659 41 42 43 44 45 41 H 0.000000 42 H 6.060379 0.000000 43 H 10.419010 7.484992 0.000000 44 H 5.492558 4.162074 9.280946 0.000000 45 H 11.587735 9.171601 2.224239 10.199768 0.000000 46 H 8.498468 8.300044 4.794196 8.032535 4.294946 47 H 13.160795 11.212032 4.681507 11.567716 2.458075 48 H 10.558332 10.532261 6.337057 9.726227 4.957699 46 47 48 46 H 0.000000 47 H 4.958032 0.000000 48 H 2.483842 4.301560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932359 0.0608563 0.0595588 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6289297437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= -0.000001 0.000001 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3369 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 1459 485. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990382 A.U. after 4 cycles NFock= 4 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 -0.000000813 -0.000005486 -0.000001888 2 9 -0.000000679 -0.000003368 -0.000002885 3 9 0.000000336 0.000002521 -0.000004492 4 8 0.000000371 0.000002273 0.000000670 5 7 -0.000000918 -0.000001657 0.000002915 6 7 -0.000000380 -0.000000997 -0.000000506 7 7 0.000000517 0.000001411 0.000005179 8 7 0.000000282 -0.000000990 0.000005790 9 7 0.000000538 0.000003204 0.000005005 10 6 0.000000159 0.000000405 -0.000000909 11 6 0.000000307 -0.000000455 -0.000002673 12 6 -0.000000328 -0.000002067 0.000000853 13 6 -0.000000059 0.000000732 -0.000001596 14 6 0.000000410 0.000001823 -0.000004513 15 6 -0.000000412 -0.000000784 -0.000002886 16 6 0.000000260 -0.000000866 -0.000003146 17 6 0.000000741 0.000003136 -0.000001310 18 6 -0.000000040 -0.000002003 -0.000000292 19 6 -0.000000494 -0.000000396 -0.000004004 20 6 0.000000960 0.000003753 -0.000002485 21 6 -0.000000637 -0.000002857 0.000003045 22 6 -0.000001209 -0.000003784 -0.000000881 23 6 0.000000778 0.000001977 -0.000003385 24 6 -0.000000195 -0.000000926 0.000000730 25 6 -0.000000517 -0.000001007 0.000004223 26 6 -0.000000616 -0.000002204 0.000001242 27 6 0.000000314 0.000001679 0.000001492 28 6 -0.000000506 -0.000001242 0.000002361 29 6 0.000000608 0.000002774 0.000002427 30 6 0.000000197 0.000001248 0.000003052 31 6 0.000000896 0.000002602 0.000003835 32 1 -0.000000508 -0.000002092 -0.000003923 33 1 -0.000000590 -0.000002074 0.000002287 34 1 -0.000000913 -0.000003867 0.000000250 35 1 0.000000678 0.000003088 -0.000003366 36 1 0.000000597 0.000002506 -0.000005155 37 1 0.000000382 0.000001194 -0.000006171 38 1 0.000000540 0.000002186 0.000002187 39 1 0.000000967 0.000004488 -0.000000615 40 1 -0.000000295 -0.000001837 -0.000004537 41 1 0.000001256 0.000005617 -0.000002211 42 1 -0.000001119 -0.000004575 0.000002195 43 1 -0.000001272 -0.000005754 -0.000000477 44 1 0.000000222 0.000001678 0.000007000 45 1 -0.000000959 -0.000004227 0.000001211 46 1 0.000000580 0.000002817 0.000000710 47 1 -0.000000495 -0.000002331 0.000003022 48 1 0.000001057 0.000004733 0.000002625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007000 RMS 0.000002461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000807 RMS 0.000000137 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 DE= -3.64D-11 DEPred=-3.00D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.01D-04 DXMaxT set to 1.24D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00118 0.00236 0.00325 0.00480 0.00512 Eigenvalues --- 0.00842 0.00991 0.01304 0.01510 0.01534 Eigenvalues --- 0.01550 0.01802 0.01881 0.02029 0.02041 Eigenvalues --- 0.02114 0.02121 0.02129 0.02156 0.02171 Eigenvalues --- 0.02172 0.02203 0.02207 0.02212 0.02235 Eigenvalues --- 0.02246 0.02258 0.02268 0.02275 0.02373 Eigenvalues --- 0.02458 0.02597 0.02933 0.03084 0.03942 Eigenvalues --- 0.04837 0.05030 0.05358 0.05524 0.05636 Eigenvalues --- 0.05685 0.05781 0.05940 0.06497 0.06674 Eigenvalues --- 0.07184 0.08278 0.08289 0.09405 0.12299 Eigenvalues --- 0.14554 0.15704 0.15926 0.15997 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16011 0.16017 Eigenvalues --- 0.16048 0.16113 0.16199 0.16541 0.17036 Eigenvalues --- 0.17228 0.19044 0.19980 0.21364 0.21995 Eigenvalues --- 0.22583 0.22829 0.23457 0.23871 0.24196 Eigenvalues --- 0.24215 0.24336 0.24699 0.24958 0.25015 Eigenvalues --- 0.25099 0.25809 0.26042 0.26195 0.27048 Eigenvalues --- 0.28008 0.28359 0.29734 0.30300 0.32205 Eigenvalues --- 0.32514 0.33226 0.33854 0.34309 0.34415 Eigenvalues --- 0.34497 0.34588 0.34724 0.34954 0.35342 Eigenvalues --- 0.35367 0.35388 0.35478 0.35539 0.35574 Eigenvalues --- 0.35676 0.35873 0.35955 0.36554 0.36614 Eigenvalues --- 0.37040 0.41426 0.42074 0.42248 0.42436 Eigenvalues --- 0.42992 0.43610 0.44904 0.45194 0.46131 Eigenvalues --- 0.46669 0.47003 0.47190 0.47437 0.47582 Eigenvalues --- 0.48233 0.48599 0.49538 0.51083 0.51159 Eigenvalues --- 0.52277 0.53101 0.54485 0.55681 0.61163 Eigenvalues --- 0.62238 0.65055 1.22547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.71155689D-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= 1.17636328D-03 Quartic linear search produced a step of -0.22114. Iteration 1 RMS(Cart)= 0.00006929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32226 0.00000 0.00000 -0.00000 -0.00000 3.32226 R2 3.23526 0.00000 0.00000 -0.00000 -0.00000 3.23526 R3 2.56776 0.00000 0.00000 -0.00000 -0.00000 2.56776 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66434 -0.00000 0.00000 0.00000 0.00000 2.66434 R6 1.84054 -0.00000 -0.00000 -0.00000 -0.00000 1.84054 R7 2.57117 0.00000 0.00000 -0.00000 -0.00000 2.57117 R8 2.73606 0.00000 0.00000 0.00000 0.00000 2.73606 R9 2.54553 -0.00000 -0.00000 0.00000 0.00000 2.54553 R10 2.45580 -0.00000 -0.00000 0.00000 0.00000 2.45580 R11 2.60237 0.00000 -0.00000 0.00000 0.00000 2.60237 R12 2.51011 -0.00000 0.00000 -0.00000 -0.00000 2.51011 R13 2.50085 -0.00000 -0.00000 -0.00000 -0.00000 2.50085 R14 2.56036 0.00000 -0.00000 -0.00000 -0.00000 2.56036 R15 2.20902 -0.00000 -0.00000 0.00000 0.00000 2.20902 R16 2.94563 0.00000 0.00000 0.00000 0.00000 2.94563 R17 2.92136 -0.00000 0.00000 -0.00000 -0.00000 2.92136 R18 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R19 2.88143 -0.00000 0.00000 -0.00000 -0.00000 2.88143 R20 2.83614 -0.00000 0.00000 0.00000 0.00000 2.83614 R21 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 R22 2.06744 -0.00000 -0.00000 0.00000 0.00000 2.06744 R23 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 R24 2.63538 -0.00000 -0.00000 -0.00000 -0.00000 2.63538 R25 2.63901 -0.00000 -0.00000 -0.00000 -0.00000 2.63901 R26 2.06126 -0.00000 -0.00000 0.00000 -0.00000 2.06126 R27 2.06565 0.00000 -0.00000 -0.00000 -0.00000 2.06565 R28 2.06405 0.00000 -0.00000 0.00000 0.00000 2.06405 R29 2.61698 0.00000 0.00000 0.00000 0.00000 2.61699 R30 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R31 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R32 2.60144 -0.00000 -0.00000 0.00000 0.00000 2.60144 R33 2.76666 -0.00000 -0.00000 0.00000 0.00000 2.76666 R34 2.62228 -0.00000 0.00000 0.00000 0.00000 2.62228 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62069 -0.00000 -0.00000 0.00000 0.00000 2.62069 R37 2.04789 -0.00000 -0.00000 -0.00000 -0.00000 2.04789 R38 2.04393 0.00000 -0.00000 -0.00000 -0.00000 2.04393 R39 2.04235 0.00000 0.00000 -0.00000 -0.00000 2.04235 R40 2.65278 -0.00000 -0.00000 0.00000 0.00000 2.65278 R41 2.65216 -0.00000 0.00000 -0.00000 -0.00000 2.65216 R42 2.04262 0.00000 0.00000 -0.00000 -0.00000 2.04262 R43 2.61457 0.00000 -0.00000 0.00000 -0.00000 2.61457 R44 2.05220 0.00000 0.00000 -0.00000 -0.00000 2.05220 R45 2.61682 0.00000 -0.00000 0.00000 0.00000 2.61682 R46 2.04966 0.00000 -0.00000 -0.00000 -0.00000 2.04966 R47 2.65371 -0.00000 0.00000 -0.00000 0.00000 2.65371 R48 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R49 2.65153 -0.00000 -0.00000 0.00000 0.00000 2.65153 R50 2.05050 0.00000 0.00000 -0.00000 -0.00000 2.05050 R51 2.69178 0.00000 0.00000 0.00000 0.00000 2.69178 A1 1.55599 -0.00000 0.00000 0.00000 0.00000 1.55599 A2 1.86595 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000454 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-5.743799D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746601 -1.477983 2.592245 2 9 0 -3.556015 -1.004168 1.737608 3 9 0 -6.957231 -0.992271 -1.487923 4 8 0 -0.810630 0.371695 -1.218307 5 7 0 -2.229907 1.998722 0.844758 6 7 0 1.594181 -1.032349 0.203000 7 7 0 -2.013625 2.780430 -0.247667 8 7 0 -3.903873 3.422295 0.834063 9 7 0 8.773171 0.633980 -1.723039 10 6 0 -1.520152 -0.155640 -0.119975 11 6 0 -0.846111 -1.513692 0.242092 12 6 0 -1.405483 0.829259 1.066063 13 6 0 -2.987125 -0.391629 -0.483169 14 6 0 -0.756135 -2.420099 -0.980733 15 6 0 0.509882 -1.324756 0.856941 16 6 0 -3.938741 -0.803603 0.449338 17 6 0 -3.445404 -0.192528 -1.787223 18 6 0 2.680143 -0.904156 1.040075 19 6 0 -5.274083 -1.011649 0.147041 20 6 0 -4.774836 -0.390308 -2.144626 21 6 0 -3.364445 2.387438 1.458132 22 6 0 2.403766 -1.108055 2.373168 23 6 0 -5.669007 -0.797398 -1.165859 24 6 0 3.987098 -0.576468 0.467414 25 6 0 -3.046206 3.614439 -0.197052 26 6 0 5.136721 -0.473348 1.266393 27 6 0 4.106762 -0.357692 -0.913718 28 6 0 6.365044 -0.162711 0.710515 29 6 0 5.331304 -0.046727 -1.480605 30 6 0 6.474068 0.053862 -0.672676 31 6 0 7.736690 0.372671 -1.249858 32 1 0 -1.491702 -1.979707 0.995991 33 1 0 -0.361422 1.143022 1.157794 34 1 0 -1.722298 0.377659 2.007348 35 1 0 -0.105150 -1.972230 -1.732673 36 1 0 -1.744359 -2.574581 -1.421646 37 1 0 -0.346227 -3.394244 -0.705015 38 1 0 -1.050116 1.313437 -1.284541 39 1 0 -2.722231 0.120821 -2.532742 40 1 0 -5.977303 -1.326163 0.907921 41 1 0 -5.120067 -0.233711 -3.159855 42 1 0 -3.741369 1.895121 2.344369 43 1 0 3.075746 -1.069144 3.218734 44 1 0 -3.171977 4.394602 -0.934541 45 1 0 5.072508 -0.640749 2.337469 46 1 0 3.218510 -0.435567 -1.531272 47 1 0 7.247943 -0.086203 1.336427 48 1 0 5.414692 0.120896 -2.549409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412189 0.000000 3 F 8.731135 4.687480 0.000000 4 O 4.512935 4.262343 6.301889 0.000000 5 N 4.899060 3.401924 6.060943 2.986269 0.000000 6 N 2.573999 5.374043 8.717080 3.126431 4.921676 7 N 5.815327 4.543508 6.341195 2.862052 1.360603 8 N 6.980748 4.531111 5.848334 4.804844 2.197461 9 N 9.354565 12.910013 15.815990 9.600666 11.380854 10 C 3.773977 2.883635 5.668603 1.409906 2.464901 11 C 2.839230 3.136839 6.372646 2.385102 3.822977 12 C 3.504863 2.904688 6.376733 2.404488 1.447858 13 C 4.957726 2.372907 4.139087 2.420790 2.837349 14 C 3.988981 4.151333 6.383536 2.802414 5.003039 15 C 1.758065 4.172514 7.833691 2.988035 4.307215 16 C 5.196082 1.358803 3.591638 3.734627 3.305978 17 C 6.197180 3.618760 3.614153 2.753914 3.634051 18 C 2.545013 6.275844 9.963810 4.348974 5.707314 19 C 6.514993 2.341307 2.346587 4.868288 4.337759 20 C 7.355763 4.115105 2.357216 4.141696 4.595710 21 C 5.755727 3.408489 5.745415 4.212899 1.347035 22 C 1.712027 5.994474 10.126683 5.041894 5.784377 23 C 7.466362 3.596889 1.342097 4.997335 4.867060 24 C 3.978498 7.661257 11.125402 5.172897 6.739818 25 C 6.935296 5.033324 6.179341 4.068925 2.088601 26 C 4.694712 8.721666 12.414476 6.500678 7.781781 27 C 4.983724 8.134224 11.097042 4.980515 6.985578 28 C 6.069410 10.009514 13.527909 7.449580 8.863577 29 C 6.297309 9.500422 12.324862 6.161756 8.170868 30 C 6.768318 10.369738 13.496623 7.312015 9.046783 31 C 8.188285 11.762050 14.759101 8.547379 10.313318 32 H 2.794594 2.400637 6.084149 3.300919 4.049162 33 H 3.186696 3.892561 7.420512 2.538226 2.078810 34 H 3.143402 2.311865 6.441906 3.352018 2.058428 35 H 4.435615 4.988833 6.926127 2.501252 5.189047 36 H 4.849612 3.966003 5.448132 3.097376 5.127128 37 H 3.967146 4.688454 7.077273 3.829025 5.918963 38 H 5.103890 4.558970 6.344420 0.973970 2.528920 39 H 6.391750 4.494072 4.501761 2.333430 3.895691 40 H 6.933317 2.579670 2.609945 5.839356 5.010172 41 H 8.309793 5.198558 2.597296 4.765225 5.419752 42 H 5.619711 2.967894 5.776268 4.858262 2.131685 43 H 2.446334 6.795455 11.082381 6.071843 6.572482 44 H 7.891814 6.036106 6.607025 4.673357 3.129480 45 H 4.413540 8.656981 12.628216 6.948374 7.906976 46 H 4.919386 7.543413 10.191051 4.121116 6.423125 47 H 6.766208 10.850305 14.511543 8.466223 9.716908 48 H 7.126296 10.005892 12.467173 6.370979 8.572427 6 7 8 9 10 6 N 0.000000 7 N 5.268458 0.000000 8 N 7.104273 2.270499 0.000000 9 N 7.617360 11.096799 13.229547 0.000000 10 C 3.251462 2.979988 4.403854 10.447287 0.000000 11 C 2.487619 4.476879 5.836463 10.050116 1.558759 12 C 3.634343 2.429567 3.608270 10.555673 1.545918 13 C 4.676507 3.326428 4.137818 11.869866 1.529578 14 C 2.975073 5.400386 6.880065 10.034246 2.540158 15 C 1.299556 4.943764 6.481995 8.875522 2.538157 16 C 5.543125 4.127612 4.243517 12.976077 2.567790 17 C 5.483038 3.641250 4.488683 12.246665 2.547090 18 C 1.377113 6.104581 7.880982 6.864813 4.421365 19 C 6.868524 5.016597 4.691410 14.266417 3.859540 20 C 6.818207 4.612627 4.916005 13.593211 3.840214 21 C 6.152908 2.211087 1.323395 12.669498 3.515549 22 C 2.317496 6.442238 7.917021 7.770644 4.745523 23 C 7.394787 5.196706 4.992113 14.523629 4.326514 24 C 2.450263 6.912943 8.853923 5.400905 5.554451 25 C 6.579200 1.328290 1.354884 12.284520 4.067958 26 C 3.740705 8.000431 9.853694 4.835975 6.807122 27 C 2.831127 6.910179 9.028472 4.838780 5.686213 28 C 4.875959 8.932093 10.877416 3.515107 7.928814 29 C 4.215693 7.966237 10.133129 3.516900 6.986103 30 C 5.075427 8.925007 11.014457 2.593390 8.016042 31 C 6.466475 10.093084 12.212520 1.168963 9.340497 32 H 3.324003 4.947524 5.918312 10.935817 2.138553 33 H 3.077053 2.717757 4.224789 9.591616 2.159138 34 H 4.030240 3.308062 3.925006 11.141650 2.202447 35 H 2.741885 5.332476 7.079501 9.252946 2.811232 36 H 4.020423 5.488796 6.761231 11.000188 2.756065 37 H 3.188765 6.412175 7.841607 10.021296 3.494127 38 H 3.835075 2.038511 4.132758 9.856516 1.932701 39 H 5.238845 3.577319 4.861212 11.535303 2.709773 40 H 7.609902 5.823249 5.181932 15.110943 4.721534 41 H 7.551671 5.216883 5.549494 13.994262 4.712361 42 H 6.451638 3.238444 2.153994 13.219228 3.900310 43 H 3.360215 7.262015 8.635668 7.731908 5.753586 44 H 7.311776 2.102172 2.146861 12.547931 4.908843 45 H 4.099765 8.282553 9.967145 5.639820 7.052485 46 H 2.449958 6.274195 8.438380 5.659943 4.952277 47 H 5.843361 9.823624 11.701493 3.493611 8.888500 48 H 4.847890 8.218944 10.449057 3.496501 7.353278 11 12 13 14 15 11 C 0.000000 12 C 2.545829 0.000000 13 C 2.523682 2.528296 0.000000 14 C 1.524785 3.894785 3.056072 0.000000 15 C 1.500818 2.890007 3.859493 2.485884 0.000000 16 C 3.179864 3.076358 1.394584 3.845405 4.497554 17 C 3.552452 3.653295 1.396502 3.583946 4.890586 18 C 3.666440 4.438214 5.890745 4.264944 2.218214 19 C 4.457355 4.381736 2.451890 4.864922 5.835774 20 C 4.732155 4.811279 2.440564 4.650232 6.149053 21 C 4.799956 2.533608 3.410899 5.988635 5.399280 22 C 3.907394 4.469014 6.142771 4.791146 2.435713 23 C 5.075010 5.079874 2.796999 5.177233 6.522921 24 C 4.928394 5.604853 7.041133 5.290969 3.578085 25 C 5.597410 3.470542 4.016708 6.501864 6.176756 26 C 6.158392 6.673631 8.310507 6.600391 4.722307 27 C 5.215667 5.976055 7.107022 5.282592 4.124074 28 C 7.351553 7.841652 9.430819 7.659459 5.971156 29 C 6.578764 7.255148 8.385112 6.552838 5.508501 30 C 7.541821 8.106281 9.473572 7.647955 6.309662 31 C 8.913404 9.441997 10.778320 8.944276 7.716645 32 H 1.096504 2.811162 2.635564 2.154632 2.110601 33 H 2.851590 1.094041 3.455754 4.174318 2.634315 34 H 2.731491 1.091023 2.897286 4.205894 3.033856 35 H 2.158466 4.167989 3.516439 1.090771 2.739268 36 H 2.168031 4.229617 2.681508 1.093095 3.440295 37 H 2.164109 4.700714 4.004904 1.092247 2.730459 38 H 3.219455 2.426120 2.702120 3.757395 3.738931 39 H 3.727085 3.897064 2.129207 3.567988 4.901653 40 H 5.177608 5.056915 3.427776 5.659002 6.487386 41 H 5.610552 5.725943 3.426226 5.345350 7.001525 42 H 4.941871 2.868186 3.713904 6.212008 5.536532 43 H 4.943581 5.321592 7.135932 5.843279 3.496722 44 H 6.457713 4.453604 4.811020 7.230393 7.033957 45 H 6.338982 6.763266 8.542585 6.938994 4.845347 46 H 4.563806 5.452271 6.293677 4.476524 3.718990 47 H 8.291502 8.705915 10.400040 8.653413 6.867706 48 H 7.047129 7.751659 8.667328 6.855400 6.144127 16 17 18 19 20 16 C 0.000000 17 C 2.370443 0.000000 18 C 6.645954 6.783977 0.000000 19 C 1.384849 2.785032 8.004922 0.000000 20 C 2.756541 1.390771 8.122996 2.426324 0.000000 21 C 3.395618 4.146698 6.895390 4.113328 4.762871 22 C 6.634848 7.236009 1.376625 7.994642 8.512223 23 C 2.367007 2.386707 8.636309 1.387651 1.386812 24 C 7.929113 7.776431 1.464053 9.276933 9.144883 25 C 4.553409 4.144997 7.398598 5.146118 4.776946 26 C 9.118149 9.113522 2.504314 10.484634 10.482409 27 C 8.172323 7.604308 2.480155 9.463251 8.966548 28 C 10.327000 10.123461 3.773175 11.683642 11.502198 29 C 9.499014 8.783272 3.757349 10.772862 10.133758 30 C 10.508128 9.984931 4.271438 11.824818 11.353492 31 C 11.856921 11.209257 5.695854 13.158568 12.566664 32 H 2.769485 3.841515 4.308485 3.995530 4.813380 33 H 4.133820 4.468530 3.668230 5.458798 5.721478 34 H 2.955569 4.206301 4.686166 4.243359 5.210244 35 H 4.563253 3.785183 4.072686 5.583360 4.947540 36 H 3.384119 2.949810 5.331661 4.166832 3.804936 37 H 4.577129 4.585527 4.290080 5.539542 5.541542 38 H 3.978988 2.873677 4.923047 5.029647 4.185216 39 H 3.350710 1.084880 6.557533 3.869842 2.150599 40 H 2.153858 3.867744 8.668732 1.082763 3.411714 41 H 3.840128 2.165713 8.884378 3.400658 1.083696 42 H 3.303515 4.638526 7.125513 3.953072 5.142209 43 H 7.546065 8.267615 2.220424 8.897092 9.531951 44 H 5.433634 4.673712 8.137767 5.900527 5.189300 45 H 9.208375 9.474640 2.734233 10.582415 10.822296 46 H 7.435356 6.673255 2.668565 8.675987 8.016972 47 H 11.244709 11.140743 4.649911 12.612384 12.520281 48 H 9.865794 8.898341 4.627406 11.081671 10.210371 21 22 23 24 25 21 C 0.000000 22 C 6.806469 0.000000 23 C 4.726470 8.819914 0.000000 24 C 7.988206 2.534052 9.795751 0.000000 25 C 2.084813 7.655728 5.223216 8.214169 0.000000 26 C 8.971660 3.016098 11.080822 1.403793 9.263475 27 C 8.305441 3.777149 9.788900 1.403463 8.213183 28 C 10.085888 4.398842 12.195982 2.425886 10.181461 29 C 9.496178 4.954640 11.030386 2.425345 9.232243 30 C 10.333551 5.214842 12.182863 2.807516 10.175438 31 C 11.602918 6.615055 13.456925 4.231942 11.308771 32 H 4.774170 4.222685 4.849879 5.680292 5.927420 33 H 3.264494 3.767061 6.110242 4.726827 3.892502 34 H 2.652828 4.400634 5.198702 5.989905 4.133867 35 H 6.309592 4.888700 5.714718 4.851292 6.497601 36 H 5.961496 5.810185 4.315862 6.356933 6.441926 37 H 6.871440 4.718509 5.940368 5.300203 7.527918 38 H 3.745912 5.583168 5.079750 5.658146 3.234442 39 H 4.634336 7.200967 3.375646 7.382563 4.214947 40 H 4.573903 8.510983 2.162221 10.002268 5.849944 41 H 5.592713 9.380132 2.143618 9.808925 5.280849 42 H 1.081602 6.839779 4.825676 8.328319 3.146129 43 H 7.518227 1.080766 9.786174 2.939907 8.431005 44 H 3.128999 8.503475 5.765894 8.827761 1.080908 45 H 9.006960 2.709582 11.299469 2.163182 9.510202 46 H 7.761521 4.044836 8.902382 2.146003 7.578217 47 H 10.897545 5.058168 13.176298 3.410082 11.046077 48 H 9.913166 5.899810 11.207402 3.409629 9.451203 26 27 28 29 30 26 C 0.000000 27 C 2.413933 0.000000 28 C 1.383573 2.788546 0.000000 29 C 2.786730 1.384762 2.425506 0.000000 30 C 2.413801 2.414874 1.404282 1.403131 0.000000 31 C 3.715792 3.717903 2.451757 2.452554 1.424427 32 H 6.802810 6.133573 8.069165 7.511548 8.388882 33 H 5.731843 5.148589 6.866610 6.386218 7.159666 34 H 6.951214 6.561350 8.208464 7.880306 8.629473 35 H 6.222400 4.584499 7.148912 5.772880 6.965254 36 H 7.680494 6.277595 8.725001 7.513889 8.660959 37 H 6.517729 5.393822 7.582064 6.636397 7.642441 38 H 6.926530 5.433560 7.819454 6.527711 7.653383 39 H 8.749262 7.034583 9.652858 8.123699 9.382763 40 H 11.152458 10.292943 12.398634 11.628698 12.626932 41 H 11.173665 9.497098 12.119925 10.587067 11.861396 42 H 9.251603 8.791100 10.442400 10.035666 10.809623 43 H 2.900729 4.318138 4.234650 5.311937 5.287042 44 H 9.878032 8.692800 10.697200 9.608818 10.580964 45 H 1.085979 3.403381 2.132170 3.872665 3.392319 46 H 3.392328 1.084633 3.873078 2.148874 3.402262 47 H 2.147567 3.873484 1.084956 3.407452 2.157544 48 H 3.871788 2.148305 3.407449 1.085078 2.156130 31 32 33 34 35 31 C 0.000000 32 H 9.784720 0.000000 33 H 8.483493 3.324929 0.000000 34 H 10.004093 2.575499 1.777500 0.000000 35 H 8.199155 3.060749 4.257379 4.703712 0.000000 36 H 9.930060 2.502534 4.731448 4.524843 1.773857 37 H 8.934207 2.491274 4.904801 4.845383 1.770966 38 H 8.837093 4.029966 2.543294 3.487699 3.448100 39 H 10.540316 4.287001 4.498708 4.655991 3.445299 40 H 13.986267 4.533817 6.139824 4.713471 6.470882 41 H 13.011994 5.786587 6.571316 6.214386 5.496243 42 H 12.123620 4.679041 3.660280 2.548121 6.693337 43 H 6.616007 5.160552 4.577693 5.155766 5.953999 44 H 11.630752 6.868922 4.780152 5.185760 7.111891 45 H 4.581900 6.832366 5.839612 6.878629 6.719155 46 H 4.598521 5.563949 4.747519 6.131457 3.667236 47 H 2.671762 8.948891 7.710080 9.007249 8.188068 48 H 2.672807 8.042430 6.939135 8.471517 5.959606 36 37 38 39 40 36 H 0.000000 37 H 1.772055 0.000000 38 H 3.951892 4.795161 0.000000 39 H 3.075054 4.619703 2.403395 0.000000 40 H 4.990315 6.211887 6.004294 4.952516 0.000000 41 H 4.460543 6.229346 4.740777 2.503713 4.298268 42 H 6.176500 6.985922 4.555237 5.288950 4.176058 43 H 6.858053 5.701912 6.555831 8.253002 9.346850 44 H 7.130560 8.288767 3.757442 4.584946 6.632622 45 H 8.021243 6.797142 7.377285 9.222630 11.162962 46 H 5.405319 4.705722 4.619639 6.050200 9.555407 47 H 9.729362 8.531239 8.813981 10.696621 13.290156 48 H 7.732364 6.996155 6.694460 8.136940 11.992692 41 42 43 44 45 41 H 0.000000 42 H 6.060463 0.000000 43 H 10.419007 7.484947 0.000000 44 H 5.492573 4.162074 9.280962 0.000000 45 H 11.587702 9.171429 2.224232 10.199625 0.000000 46 H 8.498523 8.300158 4.794201 8.032743 4.294947 47 H 13.160774 11.211894 4.681504 11.567612 2.458073 48 H 10.558387 10.532350 6.337061 9.726421 4.957699 46 47 48 46 H 0.000000 47 H 4.958032 0.000000 48 H 2.483842 4.301560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932353 0.0608562 0.0595589 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6280296768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= -0.000000 -0.000004 0.000002 Rot= 1.000000 -0.000003 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2807. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1590 960. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 1299 813. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990382 A.U. after 5 cycles NFock= 5 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 -0.000001141 -0.000004220 -0.000001626 2 9 -0.000000792 -0.000003364 -0.000002893 3 9 0.000000392 0.000002540 -0.000004478 4 8 0.000000162 0.000001998 0.000000638 5 7 -0.000000304 -0.000001376 0.000003940 6 7 -0.000000528 -0.000000510 -0.000000450 7 7 -0.000001039 -0.000000045 0.000003876 8 7 -0.000000840 -0.000002448 0.000004359 9 7 0.000000477 0.000003189 0.000005031 10 6 0.000000318 0.000000485 -0.000000778 11 6 0.000000385 -0.000000659 -0.000002631 12 6 -0.000000358 -0.000002094 0.000000874 13 6 -0.000000043 0.000000624 -0.000001641 14 6 0.000000349 0.000001820 -0.000004612 15 6 -0.000000141 -0.000001775 -0.000003122 16 6 0.000000135 -0.000000945 -0.000003083 17 6 0.000000743 0.000003242 -0.000001294 18 6 -0.000000121 -0.000001594 -0.000000257 19 6 -0.000000450 -0.000000361 -0.000004043 20 6 0.000000855 0.000003739 -0.000002485 21 6 -0.000000251 -0.000002733 0.000003231 22 6 -0.000001077 -0.000004718 -0.000000967 23 6 0.000000826 0.000001953 -0.000003311 24 6 -0.000000226 -0.000000792 0.000000732 25 6 0.000001065 0.000001423 0.000005726 26 6 -0.000000539 -0.000002303 0.000001239 27 6 0.000000276 0.000001815 0.000001443 28 6 -0.000000540 -0.000001230 0.000002407 29 6 0.000000595 0.000002719 0.000002442 30 6 0.000000181 0.000001252 0.000003070 31 6 0.000000999 0.000002629 0.000003796 32 1 -0.000000430 -0.000002055 -0.000003952 33 1 -0.000000508 -0.000002126 0.000002264 34 1 -0.000000840 -0.000003816 0.000000222 35 1 0.000000693 0.000003088 -0.000003367 36 1 0.000000583 0.000002505 -0.000005169 37 1 0.000000378 0.000001208 -0.000006156 38 1 0.000000573 0.000002268 0.000002302 39 1 0.000001048 0.000004529 -0.000000673 40 1 -0.000000251 -0.000001835 -0.000004551 41 1 0.000001260 0.000005621 -0.000002244 42 1 -0.000001030 -0.000004497 0.000002214 43 1 -0.000001212 -0.000005843 -0.000000499 44 1 0.000000171 0.000001741 0.000006932 45 1 -0.000000966 -0.000004285 0.000001220 46 1 0.000000582 0.000002822 0.000000699 47 1 -0.000000476 -0.000002325 0.000003030 48 1 0.000001055 0.000004742 0.000002593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006932 RMS 0.000002460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000654 RMS 0.000000143 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 DE= 3.09D-11 DEPred=-5.74D-12 R=-5.38D+00 Trust test=-5.38D+00 RLast= 2.63D-04 DXMaxT set to 6.18D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00118 0.00250 0.00316 0.00481 0.00518 Eigenvalues --- 0.00826 0.00992 0.01312 0.01516 0.01534 Eigenvalues --- 0.01554 0.01802 0.01880 0.02029 0.02041 Eigenvalues --- 0.02112 0.02120 0.02129 0.02156 0.02171 Eigenvalues --- 0.02172 0.02203 0.02207 0.02212 0.02235 Eigenvalues --- 0.02247 0.02259 0.02268 0.02275 0.02376 Eigenvalues --- 0.02458 0.02507 0.02984 0.03117 0.03941 Eigenvalues --- 0.04834 0.05031 0.05324 0.05520 0.05634 Eigenvalues --- 0.05687 0.05869 0.06006 0.06510 0.06596 Eigenvalues --- 0.07227 0.08277 0.08305 0.09405 0.12310 Eigenvalues --- 0.14494 0.15713 0.15941 0.15997 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16011 0.16019 Eigenvalues --- 0.16050 0.16094 0.16219 0.16541 0.17075 Eigenvalues --- 0.17302 0.19029 0.19901 0.21227 0.21998 Eigenvalues --- 0.22571 0.22834 0.23465 0.23866 0.24194 Eigenvalues --- 0.24234 0.24318 0.24700 0.24962 0.25021 Eigenvalues --- 0.25078 0.25638 0.26053 0.26227 0.27033 Eigenvalues --- 0.28015 0.28403 0.29756 0.30375 0.32223 Eigenvalues --- 0.32513 0.33242 0.33855 0.34309 0.34403 Eigenvalues --- 0.34489 0.34577 0.34736 0.34942 0.35339 Eigenvalues --- 0.35367 0.35388 0.35468 0.35562 0.35567 Eigenvalues --- 0.35680 0.35865 0.35965 0.36516 0.36602 Eigenvalues --- 0.37046 0.41426 0.42045 0.42246 0.42451 Eigenvalues --- 0.42984 0.43564 0.44915 0.45222 0.46099 Eigenvalues --- 0.46658 0.47002 0.47187 0.47334 0.47496 Eigenvalues --- 0.48133 0.48589 0.49641 0.50862 0.51196 Eigenvalues --- 0.52276 0.53108 0.54517 0.55742 0.60885 Eigenvalues --- 0.62372 0.65124 1.22522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.29553499D-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= 1.17575472D-03 Quartic linear search produced a step of -0.58815. Iteration 1 RMS(Cart)= 0.00005472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32226 0.00000 0.00000 0.00000 0.00000 3.32227 R2 3.23526 0.00000 0.00000 -0.00000 0.00000 3.23526 R3 2.56776 0.00000 0.00000 0.00000 0.00000 2.56777 R4 2.53620 0.00000 -0.00000 0.00000 -0.00000 2.53620 R5 2.66434 -0.00000 -0.00000 -0.00000 -0.00000 2.66434 R6 1.84054 -0.00000 0.00000 -0.00000 0.00000 1.84054 R7 2.57117 0.00000 0.00000 0.00000 0.00000 2.57117 R8 2.73606 0.00000 -0.00000 0.00000 0.00000 2.73606 R9 2.54553 -0.00000 -0.00000 0.00000 0.00000 2.54553 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.60237 0.00000 -0.00000 0.00000 0.00000 2.60237 R12 2.51011 -0.00000 0.00000 -0.00000 -0.00000 2.51010 R13 2.50085 0.00000 0.00000 -0.00000 -0.00000 2.50085 R14 2.56036 0.00000 0.00000 0.00000 0.00000 2.56036 R15 2.20902 -0.00000 -0.00000 -0.00000 -0.00000 2.20902 R16 2.94563 0.00000 -0.00000 0.00000 0.00000 2.94563 R17 2.92136 -0.00000 0.00000 -0.00000 -0.00000 2.92136 R18 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R19 2.88143 0.00000 0.00000 0.00000 0.00000 2.88143 R20 2.83614 -0.00000 -0.00000 -0.00000 -0.00000 2.83613 R21 2.07209 0.00000 -0.00000 0.00000 -0.00000 2.07209 R22 2.06744 0.00000 -0.00000 -0.00000 -0.00000 2.06744 R23 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R24 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R25 2.63901 -0.00000 0.00000 0.00000 0.00000 2.63901 R26 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 R27 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R28 2.06405 0.00000 -0.00000 0.00000 0.00000 2.06405 R29 2.61699 0.00000 -0.00000 0.00000 0.00000 2.61699 R30 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R31 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05013 R32 2.60144 -0.00000 -0.00000 -0.00000 -0.00000 2.60144 R33 2.76666 -0.00000 -0.00000 -0.00000 -0.00000 2.76666 R34 2.62228 -0.00000 -0.00000 -0.00000 -0.00000 2.62228 R35 2.04612 -0.00000 -0.00000 0.00000 -0.00000 2.04612 R36 2.62069 -0.00000 -0.00000 0.00000 0.00000 2.62070 R37 2.04789 -0.00000 0.00000 -0.00000 -0.00000 2.04789 R38 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R39 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R40 2.65278 -0.00000 -0.00000 -0.00000 -0.00000 2.65278 R41 2.65216 -0.00000 0.00000 -0.00000 -0.00000 2.65216 R42 2.04262 0.00000 0.00000 0.00000 0.00000 2.04262 R43 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R44 2.05220 0.00000 0.00000 0.00000 0.00000 2.05220 R45 2.61682 0.00000 -0.00000 0.00000 0.00000 2.61682 R46 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R47 2.65371 -0.00000 -0.00000 -0.00000 -0.00000 2.65371 R48 2.05027 0.00000 -0.00000 0.00000 0.00000 2.05027 R49 2.65153 0.00000 -0.00000 0.00000 0.00000 2.65153 R50 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R51 2.69178 0.00000 -0.00000 0.00000 0.00000 2.69178 A1 1.55599 -0.00000 -0.00000 -0.00000 -0.00000 1.55599 A2 1.86594 -0.00000 0.00000 0.00000 0.00000 1.86595 A3 2.09009 0.00000 -0.00000 -0.00000 -0.00000 2.09009 A4 1.91101 -0.00000 -0.00000 -0.00000 -0.00000 1.91101 A5 2.26929 0.00000 -0.00000 0.00000 -0.00000 2.26929 A6 1.95307 0.00000 0.00000 0.00000 0.00000 1.95307 A7 1.77887 0.00000 0.00000 0.00000 0.00000 1.77887 A8 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A9 1.86419 -0.00000 -0.00000 -0.00000 -0.00000 1.86418 A10 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A11 1.93411 -0.00000 -0.00000 0.00000 0.00000 1.93411 A12 1.92280 0.00000 0.00000 0.00000 0.00000 1.92280 A13 1.91289 0.00000 0.00000 -0.00000 0.00000 1.91289 A14 1.93008 -0.00000 -0.00000 -0.00000 -0.00000 1.93008 A15 1.93600 -0.00000 -0.00000 -0.00000 -0.00000 1.93600 A16 1.95646 -0.00000 -0.00000 -0.00000 -0.00000 1.95646 A17 1.84978 0.00000 0.00000 0.00000 0.00000 1.84979 A18 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A19 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A20 1.87946 -0.00000 0.00000 0.00000 0.00000 1.87946 A21 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0.00000 0.00000 0.00000 -0.00122 D100 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D101 -3.14147 0.00000 0.00000 0.00000 0.00001 -3.14146 D102 0.00321 0.00000 0.00001 0.00000 0.00001 0.00322 D103 0.00016 0.00000 0.00000 0.00000 0.00001 0.00016 D104 -3.13835 0.00000 0.00001 0.00000 0.00001 -3.13834 D105 -3.14129 -0.00000 -0.00000 -0.00000 -0.00001 -3.14130 D106 0.00184 -0.00000 -0.00000 -0.00000 -0.00001 0.00183 D107 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D108 -3.13979 -0.00000 -0.00000 -0.00000 -0.00000 -3.13979 D109 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D110 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D111 3.13800 -0.00000 -0.00001 -0.00000 -0.00001 3.13799 D112 -0.00207 -0.00000 -0.00000 -0.00000 -0.00001 -0.00207 D113 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D114 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14153 D115 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D117 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D118 -3.14055 -0.00000 0.00000 -0.00000 0.00000 -3.14055 D119 3.14060 -0.00000 -0.00000 -0.00000 -0.00001 3.14059 D120 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D121 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D122 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D123 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-7.661274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746608 -1.477932 2.592270 2 9 0 -3.556017 -1.004201 1.737608 3 9 0 -6.957226 -0.992280 -1.487930 4 8 0 -0.810627 0.371690 -1.218292 5 7 0 -2.229919 1.998729 0.844747 6 7 0 1.594186 -1.032350 0.203015 7 7 0 -2.013607 2.780439 -0.247671 8 7 0 -3.903901 3.422282 0.833989 9 7 0 8.773166 0.633971 -1.723064 10 6 0 -1.520153 -0.155641 -0.119961 11 6 0 -0.846107 -1.513689 0.242118 12 6 0 -1.405499 0.829266 1.066072 13 6 0 -2.987123 -0.391638 -0.483161 14 6 0 -0.756130 -2.420104 -0.980701 15 6 0 0.509887 -1.324741 0.856962 16 6 0 -3.938739 -0.803625 0.449339 17 6 0 -3.445400 -0.192522 -1.787213 18 6 0 2.680149 -0.904144 1.040085 19 6 0 -5.274081 -1.011673 0.147037 20 6 0 -4.774831 -0.390303 -2.144621 21 6 0 -3.364484 2.387432 1.458078 22 6 0 2.403774 -1.108016 2.373182 23 6 0 -5.669002 -0.797408 -1.165861 24 6 0 3.987103 -0.576468 0.467416 25 6 0 -3.046197 3.614439 -0.197093 26 6 0 5.136749 -0.473446 1.266375 27 6 0 4.106743 -0.357601 -0.913703 28 6 0 6.365069 -0.162810 0.710491 29 6 0 5.331282 -0.046638 -1.480597 30 6 0 6.474069 0.053857 -0.672688 31 6 0 7.736688 0.372664 -1.249877 32 1 0 -1.491694 -1.979701 0.996021 33 1 0 -0.361439 1.143030 1.157818 34 1 0 -1.722330 0.377671 2.007354 35 1 0 -0.105152 -1.972237 -1.732648 36 1 0 -1.744356 -2.574595 -1.421608 37 1 0 -0.346215 -3.394244 -0.704978 38 1 0 -1.050099 1.313436 -1.284523 39 1 0 -2.722227 0.120838 -2.532727 40 1 0 -5.977300 -1.326198 0.907912 41 1 0 -5.120061 -0.233694 -3.159849 42 1 0 -3.741434 1.895111 2.344302 43 1 0 3.075754 -1.069079 3.218748 44 1 0 -3.171950 4.394601 -0.934585 45 1 0 5.072557 -0.640930 2.337440 46 1 0 3.218474 -0.435405 -1.531242 47 1 0 7.247987 -0.086380 1.336386 48 1 0 5.414652 0.121056 -2.549392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412193 0.000000 3 F 8.731148 4.687480 0.000000 4 O 4.512922 4.262345 6.301888 0.000000 5 N 4.899053 3.401958 6.060937 2.986264 0.000000 6 N 2.574000 5.374045 8.717083 3.126430 4.921690 7 N 5.815306 4.543552 6.341216 2.862051 1.360603 8 N 6.980751 4.531148 5.848287 4.804822 2.197462 9 N 9.354565 12.910020 15.815980 9.600661 11.380865 10 C 3.773971 2.883637 5.668604 1.409906 2.464901 11 C 2.839231 3.136827 6.372653 2.385101 3.822980 12 C 3.504855 2.904701 6.376725 2.404489 1.447859 13 C 4.957728 2.372908 4.139088 2.420789 2.837350 14 C 3.988989 4.151307 6.383537 2.802415 5.003038 15 C 1.758067 4.172512 7.833698 2.988029 4.307219 16 C 5.196087 1.358803 3.591638 3.734628 3.305995 17 C 6.197184 3.618760 3.614153 2.753913 3.634032 18 C 2.545013 6.275852 9.963816 4.348970 5.707328 19 C 6.515002 2.341307 2.346587 4.868288 4.337769 20 C 7.355771 4.115105 2.357216 4.141695 4.595691 21 C 5.755737 3.408518 5.745364 4.212880 1.347035 22 C 1.712027 5.994484 10.126692 5.041883 5.784382 23 C 7.466373 3.596888 1.342097 4.997334 4.867055 24 C 3.978498 7.661266 11.125404 5.172894 6.739835 25 C 6.935284 5.033370 6.179342 4.068911 2.088603 26 C 4.694713 8.721693 12.414492 6.500700 7.781851 27 C 4.983723 8.134213 11.097024 4.980478 6.985536 28 C 6.069411 10.009538 13.527920 7.449598 8.863639 29 C 6.297308 9.500414 12.324842 6.161725 8.170833 30 C 6.768318 10.369746 13.496618 7.312010 9.046797 31 C 8.188286 11.762058 14.759094 8.547374 10.313331 32 H 2.794598 2.400621 6.084164 3.300920 4.049168 33 H 3.186670 3.892567 7.420508 2.538234 2.078809 34 H 3.143413 2.311869 6.441887 3.352018 2.058429 35 H 4.435622 4.988811 6.926118 2.501250 5.189043 36 H 4.849617 3.965968 5.448131 3.097383 5.127127 37 H 3.967160 4.688429 7.077281 3.829025 5.918965 38 H 5.103863 4.558984 6.344434 0.973970 2.528911 39 H 6.391751 4.494072 4.501761 2.333427 3.895661 40 H 6.933327 2.579669 2.609946 5.839356 5.010189 41 H 8.309802 5.198558 2.597295 4.765223 5.419725 42 H 5.619736 2.967906 5.776188 4.858242 2.131685 43 H 2.446335 6.795466 11.082391 6.071828 6.572479 44 H 7.891797 6.036157 6.607042 4.673345 3.129482 45 H 4.413541 8.657023 12.628245 6.948416 7.907090 46 H 4.919384 7.543384 10.191018 4.121043 6.423030 47 H 6.766209 10.850339 14.511563 8.466254 9.716999 48 H 7.126295 10.005872 12.467140 6.370930 8.572356 6 7 8 9 10 6 N 0.000000 7 N 5.268458 0.000000 8 N 7.104283 2.270498 0.000000 9 N 7.617359 11.096783 13.229559 0.000000 10 C 3.251467 2.979996 4.403840 10.447289 0.000000 11 C 2.487618 4.476884 5.836457 10.050114 1.558760 12 C 3.634363 2.429567 3.608269 10.555693 1.545918 13 C 4.676510 3.326449 4.137796 11.869863 1.529579 14 C 2.975068 5.400392 6.880046 10.034240 2.540156 15 C 1.299555 4.943758 6.481997 8.875521 2.538156 16 C 5.543127 4.127648 4.243520 12.976076 2.567790 17 C 5.483042 3.641252 4.488622 12.246656 2.547090 18 C 1.377113 6.104574 7.881000 6.864812 4.421369 19 C 6.868526 5.016632 4.691401 14.266414 3.859540 20 C 6.818211 4.612633 4.915937 13.593200 3.840214 21 C 6.152926 2.211087 1.323395 12.669525 3.515535 22 C 2.317496 6.442221 7.917037 7.770645 4.745522 23 C 7.394790 5.196728 4.992070 14.523621 4.326514 24 C 2.450263 6.912937 8.853944 5.400905 5.554455 25 C 6.579201 1.328290 1.354885 12.284507 4.067955 26 C 3.740703 8.000481 9.853781 4.835975 6.807148 27 C 2.831128 6.910107 9.028420 4.838780 5.686191 28 C 4.875957 8.932134 10.877495 3.515108 7.928835 29 C 4.215693 7.966171 10.133081 3.516900 6.986084 30 C 5.075426 8.924995 11.014473 2.593390 8.016045 31 C 6.466474 10.093070 12.212534 1.168963 9.340499 32 H 3.324002 4.947535 5.918312 10.935815 2.138556 33 H 3.077076 2.717751 4.224795 9.591645 2.159140 34 H 4.030270 3.308063 3.925009 11.141685 2.202445 35 H 2.741884 5.332475 7.079474 9.252943 2.811228 36 H 4.020421 5.488809 6.761205 11.000184 2.756064 37 H 3.188754 6.412179 7.841593 10.021284 3.494127 38 H 3.835065 2.038506 4.132736 9.856497 1.932703 39 H 5.238850 3.577304 4.861138 11.535290 2.709772 40 H 7.609903 5.823290 5.181940 15.110942 4.721535 41 H 7.551676 5.216880 5.549410 13.994247 4.712361 42 H 6.451665 3.238444 2.153994 13.219273 3.900291 43 H 3.360214 7.261987 8.635681 7.731908 5.753582 44 H 7.311770 2.102172 2.146861 12.547902 4.908844 45 H 4.099761 8.282650 9.967289 5.639821 7.052527 46 H 2.449960 6.274065 8.438264 5.659944 4.952229 47 H 5.843360 9.823696 11.701611 3.493611 8.888533 48 H 4.847891 8.218836 10.448961 3.496501 7.353245 11 12 13 14 15 11 C 0.000000 12 C 2.545831 0.000000 13 C 2.523684 2.528293 0.000000 14 C 1.524785 3.894786 3.056067 0.000000 15 C 1.500818 2.890014 3.859494 2.485885 0.000000 16 C 3.179860 3.076361 1.394584 3.845389 4.497554 17 C 3.552463 3.653284 1.396502 3.583958 4.890591 18 C 3.666439 4.438233 5.890749 4.264942 2.218214 19 C 4.457355 4.381735 2.451891 4.864910 5.835777 20 C 4.732166 4.811267 2.440564 4.650243 6.149059 21 C 4.799951 2.533608 3.410871 5.988618 5.399289 22 C 3.907394 4.469022 6.142773 4.791148 2.435714 23 C 5.075016 5.079867 2.796999 5.177233 6.522926 24 C 4.928393 5.604876 7.041136 5.290964 3.578084 25 C 5.597410 3.470542 4.016712 6.501857 6.176752 26 C 6.158390 6.673694 8.310527 6.600368 4.722306 27 C 5.215666 5.976033 7.107001 5.282607 4.124074 28 C 7.351551 7.841708 9.430836 7.659438 5.971155 29 C 6.578763 7.255133 8.385092 6.552849 5.508501 30 C 7.541819 8.106302 9.473570 7.647950 6.309661 31 C 8.913402 9.442018 10.778318 8.944270 7.716645 32 H 1.096503 2.811162 2.635570 2.154631 2.110601 33 H 2.851590 1.094041 3.455754 4.174323 2.634316 34 H 2.731495 1.091023 2.897275 4.205895 3.033876 35 H 2.158467 4.167991 3.516428 1.090771 2.739270 36 H 2.168031 4.229615 2.681503 1.093095 3.440294 37 H 2.164110 4.700717 4.004902 1.092247 2.730459 38 H 3.219453 2.426113 2.702132 3.757398 3.738916 39 H 3.727100 3.897050 2.129207 3.568012 4.901658 40 H 5.177604 5.056916 3.427776 5.658984 6.487388 41 H 5.610566 5.725929 3.426226 5.345369 7.001533 42 H 4.941864 2.868186 3.713860 6.211985 5.536548 43 H 4.943581 5.321594 7.135933 5.843285 3.496723 44 H 6.457714 4.453605 4.811032 7.230388 7.033950 45 H 6.338979 6.763362 8.542621 6.938956 4.845345 46 H 4.563805 5.452207 6.293634 4.476562 3.718989 47 H 8.291500 8.705992 10.400068 8.653384 6.867705 48 H 7.047128 7.751619 8.667294 6.855424 6.144126 16 17 18 19 20 16 C 0.000000 17 C 2.370442 0.000000 18 C 6.645959 6.783980 0.000000 19 C 1.384849 2.785032 8.004928 0.000000 20 C 2.756540 1.390771 8.123000 2.426324 0.000000 21 C 3.395610 4.146640 6.895418 4.113307 4.762807 22 C 6.634855 7.236011 1.376625 7.994651 8.512228 23 C 2.367007 2.386707 8.636314 1.387650 1.386812 24 C 7.929117 7.776431 1.464052 9.276937 9.144883 25 C 4.553438 4.144972 7.398597 5.146144 4.776923 26 C 9.118171 9.113540 2.504314 10.484654 10.482425 27 C 8.172307 7.604284 2.480155 9.463235 8.966526 28 C 10.327019 10.123474 3.773174 11.683658 11.502209 29 C 9.498999 8.783248 3.757348 10.772846 10.133734 30 C 10.508130 9.984925 4.271438 11.824818 11.353485 31 C 11.856922 11.209249 5.695854 13.158566 12.566654 32 H 2.769485 3.841532 4.308485 3.995535 4.813399 33 H 4.133822 4.468526 3.668248 5.458797 5.721472 34 H 2.955561 4.206284 4.686201 4.243346 5.210225 35 H 4.563234 3.785184 4.072687 5.583343 4.947539 36 H 3.384095 2.949830 5.331659 4.166813 3.804953 37 H 4.577115 4.585544 4.290073 5.539534 5.541559 38 H 3.979003 2.873686 4.923029 5.029663 4.185227 39 H 3.350710 1.084881 6.557534 3.869842 2.150599 40 H 2.153857 3.867744 8.668739 1.082763 3.411714 41 H 3.840128 2.165713 8.884381 3.400657 1.083696 42 H 3.303482 4.638455 7.125556 3.953020 5.142126 43 H 7.546072 8.267615 2.220423 8.897103 9.531954 44 H 5.433670 4.673697 8.137757 5.900564 5.189289 45 H 9.208412 9.474673 2.734232 10.582448 10.822326 46 H 7.435321 6.673210 2.668564 8.675955 8.016932 47 H 11.244738 11.140766 4.649911 12.612410 12.520301 48 H 9.865766 8.898302 4.627406 11.081643 10.210333 21 22 23 24 25 21 C 0.000000 22 C 6.806495 0.000000 23 C 4.726422 8.819922 0.000000 24 C 7.988238 2.534052 9.795753 0.000000 25 C 2.084813 7.655722 5.223218 8.214169 0.000000 26 C 8.971752 3.016099 11.080838 1.403793 9.263538 27 C 8.305407 3.777147 9.788882 1.403463 8.213110 28 C 10.085972 4.398843 12.195995 2.425886 10.181515 29 C 9.496150 4.954639 11.030366 2.425344 9.232173 30 C 10.333579 5.214842 12.182859 2.807516 10.175431 31 C 11.602945 6.615055 13.456919 4.231942 11.308760 32 H 4.774169 4.222686 4.849892 5.680291 5.927428 33 H 3.264501 3.767058 6.110238 4.726854 3.892501 34 H 2.652831 4.400662 5.198685 5.989942 4.133870 35 H 6.309571 4.888704 5.714709 4.851290 6.497586 36 H 5.961470 5.810186 4.315861 6.356929 6.441923 37 H 6.871429 4.718511 5.940374 5.300190 7.527914 38 H 3.745892 5.583142 5.079764 5.658130 3.234428 39 H 4.634271 7.200966 3.375646 7.382561 4.214901 40 H 4.573897 8.510994 2.162222 10.002273 5.849982 41 H 5.592638 9.380137 2.143618 9.808924 5.280810 42 H 1.081602 6.839824 4.825600 8.328367 3.146129 43 H 7.518250 1.080766 9.786182 2.939906 8.430990 44 H 3.129000 8.503459 5.765910 8.827750 1.080908 45 H 9.007103 2.709585 11.299500 2.163181 9.510320 46 H 7.761430 4.044833 8.902347 2.146002 7.578080 47 H 10.897664 5.058170 13.176320 3.410082 11.046168 48 H 9.913098 5.899809 11.207369 3.409629 9.451084 26 27 28 29 30 26 C 0.000000 27 C 2.413933 0.000000 28 C 1.383573 2.788546 0.000000 29 C 2.786730 1.384762 2.425506 0.000000 30 C 2.413801 2.414874 1.404282 1.403131 0.000000 31 C 3.715792 3.717903 2.451757 2.452554 1.424427 32 H 6.802804 6.133575 8.069160 7.511549 8.388881 33 H 5.731915 5.148568 6.866676 6.386206 7.159694 34 H 6.951288 6.561348 8.208532 7.880310 8.629509 35 H 6.222382 4.584515 7.148897 5.772892 6.965251 36 H 7.680474 6.277610 8.724983 7.513901 8.660955 37 H 6.517683 5.393848 7.582022 6.636417 7.642428 38 H 6.926551 5.433497 7.819470 6.527655 7.653364 39 H 8.749277 7.034555 9.652869 8.123671 9.382755 40 H 11.152478 10.292929 12.398650 11.628684 12.626933 41 H 11.173678 9.497075 12.119933 10.587042 11.861387 42 H 9.251709 8.791086 10.442499 10.035658 10.809669 43 H 2.900731 4.318135 4.234652 5.311934 5.287041 44 H 9.878086 8.692712 10.697243 9.608730 10.580942 45 H 1.085979 3.403381 2.132171 3.872665 3.392320 46 H 3.392328 1.084633 3.873078 2.148875 3.402262 47 H 2.147568 3.873484 1.084956 3.407452 2.157543 48 H 3.871788 2.148305 3.407449 1.085078 2.156130 31 32 33 34 35 31 C 0.000000 32 H 9.784718 0.000000 33 H 8.483521 3.324921 0.000000 34 H 10.004129 2.575497 1.777501 0.000000 35 H 8.199152 3.060749 4.257390 4.703715 0.000000 36 H 9.930056 2.502532 4.731452 4.524835 1.773857 37 H 8.934194 2.491275 4.904804 4.845387 1.770966 38 H 8.837074 4.029967 2.543289 3.487692 3.448099 39 H 10.540305 4.287020 4.498702 4.655974 3.445312 40 H 13.986267 4.533816 6.139823 4.713460 6.470861 41 H 13.011981 5.786609 6.571309 6.214364 5.496248 42 H 12.123665 4.679034 3.660292 2.548125 6.693314 43 H 6.616007 5.160555 4.577680 5.155790 5.954005 44 H 11.630725 6.868932 4.780150 5.185763 7.111876 45 H 4.581901 6.832357 5.839720 6.878734 6.719127 46 H 4.598521 5.563955 4.747451 6.131419 3.667276 47 H 2.671762 8.948884 7.710168 9.007337 8.188045 48 H 2.672807 8.042434 6.939097 8.471499 5.959630 36 37 38 39 40 36 H 0.000000 37 H 1.772055 0.000000 38 H 3.951907 4.795161 0.000000 39 H 3.075091 4.619730 2.403396 0.000000 40 H 4.990288 6.211872 6.004310 4.952516 0.000000 41 H 4.460570 6.229372 4.740785 2.503714 4.298268 42 H 6.176462 6.985908 4.555216 5.288879 4.176020 43 H 6.858056 5.701920 6.555798 8.252997 9.346863 44 H 7.130562 8.288764 3.757431 4.584906 6.632671 45 H 8.021209 6.797068 7.377335 9.222661 11.162996 46 H 5.405353 4.705789 4.619528 6.050150 9.555378 47 H 9.729336 8.531180 8.814016 10.696641 13.290182 48 H 7.732388 6.996198 6.694376 8.136896 11.992667 41 42 43 44 45 41 H 0.000000 42 H 6.060371 0.000000 43 H 10.419009 7.484994 0.000000 44 H 5.492545 4.162074 9.280937 0.000000 45 H 11.587730 9.171586 2.224239 10.199736 0.000000 46 H 8.498483 8.300089 4.794197 8.032589 4.294946 47 H 13.160791 11.212028 4.681507 11.567695 2.458075 48 H 10.558346 10.532304 6.337058 9.726280 4.957699 46 47 48 46 H 0.000000 47 H 4.958032 0.000000 48 H 2.483842 4.301560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932358 0.0608562 0.0595588 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6281776386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= 0.000001 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 0.000003 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2626. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1333 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2626. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1333 233. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990382 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 -0.000001168 -0.000004435 -0.000002114 2 9 -0.000000759 -0.000003263 -0.000003108 3 9 0.000000494 0.000002524 -0.000004433 4 8 0.000000501 0.000002190 0.000000582 5 7 -0.000000531 -0.000001381 0.000003193 6 7 -0.000000194 -0.000000299 -0.000000811 7 7 -0.000000289 -0.000000114 0.000003999 8 7 -0.000000721 -0.000001928 0.000004642 9 7 0.000000543 0.000003239 0.000004998 10 6 0.000000165 0.000000151 -0.000000516 11 6 -0.000000024 -0.000000416 -0.000002913 12 6 -0.000000312 -0.000002050 0.000001132 13 6 0.000000081 0.000000776 -0.000001675 14 6 0.000000418 0.000001713 -0.000004539 15 6 -0.000000183 -0.000001782 -0.000002198 16 6 -0.000000202 -0.000000995 -0.000002711 17 6 0.000000814 0.000003177 -0.000001442 18 6 -0.000000435 -0.000001778 -0.000000366 19 6 -0.000000169 -0.000000372 -0.000003950 20 6 0.000000611 0.000003717 -0.000002459 21 6 -0.000000300 -0.000002786 0.000003264 22 6 -0.000000937 -0.000004567 -0.000000819 23 6 0.000000771 0.000001987 -0.000003375 24 6 -0.000000214 -0.000000796 0.000000734 25 6 0.000000458 0.000000746 0.000005982 26 6 -0.000000454 -0.000002251 0.000001365 27 6 0.000000309 0.000001725 0.000001292 28 6 -0.000000424 -0.000001218 0.000002471 29 6 0.000000647 0.000002755 0.000002405 30 6 0.000000219 0.000001299 0.000002969 31 6 0.000000730 0.000002489 0.000003929 32 1 -0.000000422 -0.000001947 -0.000003953 33 1 -0.000000503 -0.000002149 0.000002212 34 1 -0.000000843 -0.000003751 0.000000219 35 1 0.000000731 0.000003125 -0.000003421 36 1 0.000000606 0.000002509 -0.000005186 37 1 0.000000357 0.000001235 -0.000006127 38 1 0.000000450 0.000002287 0.000002196 39 1 0.000001057 0.000004543 -0.000000707 40 1 -0.000000278 -0.000001814 -0.000004616 41 1 0.000001303 0.000005631 -0.000002278 42 1 -0.000001057 -0.000004508 0.000002134 43 1 -0.000001248 -0.000005855 -0.000000482 44 1 0.000000239 0.000001644 0.000006950 45 1 -0.000000950 -0.000004230 0.000001170 46 1 0.000000616 0.000002827 0.000000724 47 1 -0.000000523 -0.000002330 0.000003023 48 1 0.000001020 0.000004727 0.000002614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006950 RMS 0.000002447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000067 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 24 DE= -3.96D-11 DEPred=-7.66D-11 R= 5.16D-01 Trust test= 5.16D-01 RLast= 2.25D-04 DXMaxT set to 6.18D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00114 0.00269 0.00303 0.00481 0.00515 Eigenvalues --- 0.00805 0.00994 0.01315 0.01519 0.01541 Eigenvalues --- 0.01555 0.01802 0.01882 0.02029 0.02041 Eigenvalues --- 0.02115 0.02122 0.02130 0.02155 0.02171 Eigenvalues --- 0.02172 0.02203 0.02208 0.02212 0.02235 Eigenvalues --- 0.02246 0.02258 0.02269 0.02275 0.02377 Eigenvalues --- 0.02458 0.02535 0.02918 0.03086 0.03939 Eigenvalues --- 0.04832 0.05048 0.05354 0.05522 0.05636 Eigenvalues --- 0.05685 0.05828 0.05973 0.06516 0.06547 Eigenvalues --- 0.07229 0.08289 0.08321 0.09406 0.12258 Eigenvalues --- 0.14484 0.15723 0.15940 0.15997 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16011 0.16018 Eigenvalues --- 0.16052 0.16077 0.16229 0.16564 0.17121 Eigenvalues --- 0.17268 0.19014 0.19823 0.21209 0.22003 Eigenvalues --- 0.22536 0.22859 0.23450 0.23871 0.24223 Eigenvalues --- 0.24256 0.24300 0.24699 0.24966 0.25021 Eigenvalues --- 0.25071 0.25585 0.26071 0.26265 0.27093 Eigenvalues --- 0.27963 0.28403 0.29776 0.30544 0.32143 Eigenvalues --- 0.32567 0.33276 0.33819 0.34311 0.34395 Eigenvalues --- 0.34490 0.34571 0.34772 0.34937 0.35337 Eigenvalues --- 0.35369 0.35391 0.35468 0.35561 0.35598 Eigenvalues --- 0.35688 0.35860 0.35981 0.36430 0.36619 Eigenvalues --- 0.37036 0.41426 0.41984 0.42250 0.42436 Eigenvalues --- 0.42968 0.43602 0.44939 0.45256 0.46087 Eigenvalues --- 0.46670 0.46989 0.47242 0.47308 0.47490 Eigenvalues --- 0.48047 0.48613 0.49707 0.50857 0.51291 Eigenvalues --- 0.52302 0.53107 0.54543 0.55677 0.60475 Eigenvalues --- 0.62443 0.64958 1.22582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-8.37701301D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14427597D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32227 0.00000 0.00000 -0.00000 -0.00000 3.32227 R2 3.23526 0.00000 0.00000 0.00000 0.00000 3.23526 R3 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66434 0.00000 0.00000 0.00000 0.00000 2.66434 R6 1.84054 0.00000 0.00000 0.00000 0.00000 1.84054 R7 2.57117 0.00000 0.00000 0.00000 0.00000 2.57117 R8 2.73606 -0.00000 0.00000 0.00000 0.00000 2.73606 R9 2.54553 -0.00000 0.00000 -0.00000 -0.00000 2.54553 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R12 2.51010 0.00000 0.00000 0.00000 0.00000 2.51010 R13 2.50085 0.00000 0.00000 0.00000 0.00000 2.50085 R14 2.56036 0.00000 0.00000 0.00000 0.00000 2.56036 R15 2.20902 -0.00000 0.00000 -0.00000 -0.00000 2.20902 R16 2.94563 -0.00000 0.00000 -0.00000 -0.00000 2.94563 R17 2.92136 -0.00000 0.00000 -0.00000 -0.00000 2.92136 R18 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R19 2.88143 0.00000 0.00000 0.00000 0.00000 2.88143 R20 2.83613 -0.00000 0.00000 0.00000 0.00000 2.83613 R21 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 R22 2.06744 0.00000 0.00000 0.00000 0.00000 2.06744 R23 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 R24 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R25 2.63901 0.00000 0.00000 0.00000 0.00000 2.63901 R26 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R27 2.06565 0.00000 0.00000 -0.00000 -0.00000 2.06565 R28 2.06405 0.00000 0.00000 -0.00000 -0.00000 2.06405 R29 2.61699 -0.00000 0.00000 -0.00000 -0.00000 2.61699 R30 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R31 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R32 2.60144 0.00000 0.00000 0.00000 0.00000 2.60144 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62228 -0.00000 0.00000 -0.00000 -0.00000 2.62228 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62070 -0.00000 0.00000 -0.00000 -0.00000 2.62070 R37 2.04789 -0.00000 0.00000 -0.00000 -0.00000 2.04789 R38 2.04393 0.00000 0.00000 -0.00000 -0.00000 2.04393 R39 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R40 2.65278 0.00000 0.00000 0.00000 0.00000 2.65278 R41 2.65216 -0.00000 0.00000 -0.00000 -0.00000 2.65216 R42 2.04262 0.00000 0.00000 0.00000 0.00000 2.04262 R43 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R44 2.05220 0.00000 0.00000 0.00000 0.00000 2.05220 R45 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R46 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R47 2.65371 -0.00000 0.00000 0.00000 0.00000 2.65371 R48 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R49 2.65153 -0.00000 0.00000 -0.00000 -0.00000 2.65153 R50 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R51 2.69178 0.00000 0.00000 0.00000 0.00000 2.69178 A1 1.55599 -0.00000 0.00000 0.00000 0.00000 1.55599 A2 1.86595 -0.00000 0.00000 -0.00000 -0.00000 1.86595 A3 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A4 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A5 2.26929 -0.00000 0.00000 -0.00000 -0.00000 2.26929 A6 1.95307 0.00000 0.00000 -0.00000 -0.00000 1.95307 A7 1.77887 -0.00000 0.00000 0.00000 0.00000 1.77887 A8 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A9 1.86418 0.00000 0.00000 -0.00000 -0.00000 1.86418 A10 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A11 1.93411 -0.00000 0.00000 -0.00000 -0.00000 1.93411 A12 1.92280 -0.00000 0.00000 0.00000 0.00000 1.92280 A13 1.91289 0.00000 0.00000 0.00000 0.00000 1.91289 A14 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A15 1.93600 0.00000 0.00000 0.00000 0.00000 1.93600 A16 1.95646 -0.00000 0.00000 -0.00000 -0.00000 1.95646 A17 1.84979 0.00000 0.00000 -0.00000 -0.00000 1.84979 A18 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A19 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A20 1.87946 0.00000 0.00000 0.00000 0.00000 1.87946 A21 1.93381 -0.00000 0.00000 -0.00000 -0.00000 1.93381 A22 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A23 1.87639 0.00000 0.00000 -0.00000 -0.00000 1.87639 A24 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A25 1.95698 0.00000 0.00000 0.00000 0.00000 1.95698 A26 1.90021 -0.00000 0.00000 -0.00000 -0.00000 1.90021 A27 2.14271 0.00000 0.00000 0.00000 0.00000 2.14271 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.02928 -0.00000 0.00000 0.00000 0.00000 2.02928 A30 1.92195 -0.00000 0.00000 0.00000 0.00000 1.92195 A31 1.93280 0.00000 0.00000 0.00000 0.00000 1.93280 A32 1.92824 0.00000 0.00000 -0.00000 -0.00000 1.92824 A33 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A34 1.89256 -0.00000 0.00000 -0.00000 -0.00000 1.89256 A35 1.89132 -0.00000 0.00000 0.00000 0.00000 1.89132 A36 1.98663 0.00000 0.00000 0.00000 0.00000 1.98663 A37 2.11187 -0.00000 0.00000 0.00000 0.00000 2.11187 A38 2.18465 0.00000 0.00000 -0.00000 -0.00000 2.18465 A39 2.07757 0.00000 0.00000 0.00000 0.00000 2.07757 A40 2.04472 -0.00000 0.00000 -0.00000 -0.00000 2.04472 A41 2.16083 -0.00000 0.00000 -0.00000 -0.00000 2.16083 A42 2.13339 0.00000 0.00000 0.00000 0.00000 2.13339 A43 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 A44 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A45 2.00041 -0.00000 0.00000 0.00000 0.00000 2.00041 A46 2.07949 -0.00000 0.00000 -0.00000 -0.00000 2.07949 A47 2.20328 0.00000 0.00000 -0.00000 -0.00000 2.20328 A48 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 A49 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11354 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12318 -0.00000 0.00000 -0.00000 -0.00000 2.12318 A53 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A54 1.93289 0.00000 0.00000 0.00000 0.00000 1.93289 A55 2.13562 -0.00000 0.00000 -0.00000 -0.00000 2.13562 A56 2.21464 0.00000 0.00000 0.00000 0.00000 2.21464 A57 1.92864 -0.00000 0.00000 -0.00000 -0.00000 1.92864 A58 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A59 2.24910 -0.00000 0.00000 -0.00000 -0.00000 2.24910 A60 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 A61 2.08535 -0.00000 0.00000 -0.00000 -0.00000 2.08535 A62 2.12889 0.00000 0.00000 0.00000 0.00000 2.12889 A63 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A64 2.08970 0.00000 0.00000 -0.00000 -0.00000 2.08970 A65 2.07011 -0.00000 0.00000 0.00000 0.00000 2.07011 A66 2.01756 -0.00000 0.00000 -0.00000 -0.00000 2.01756 A67 2.11489 0.00000 0.00000 0.00000 0.00000 2.11489 A68 2.15070 -0.00000 0.00000 -0.00000 -0.00000 2.15070 A69 2.11165 0.00000 0.00000 -0.00000 -0.00000 2.11165 A70 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A71 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07529 A72 2.10978 -0.00000 0.00000 -0.00000 -0.00000 2.10978 A73 2.07064 0.00000 0.00000 0.00000 0.00000 2.07064 A74 2.10276 -0.00000 0.00000 0.00000 0.00000 2.10276 A75 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A76 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A77 2.08769 -0.00000 0.00000 -0.00000 -0.00000 2.08769 A78 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A79 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A80 2.08691 -0.00000 0.00000 0.00000 0.00000 2.08691 A81 2.08618 -0.00000 0.00000 0.00000 0.00000 2.08618 A82 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A83 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A84 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 A85 3.14191 0.00000 0.00000 -0.00000 -0.00000 3.14191 D1 0.00753 -0.00000 0.00000 -0.00001 -0.00001 0.00752 D2 -3.12562 -0.00000 0.00000 -0.00000 -0.00000 -3.12562 D3 -0.00682 0.00000 0.00000 0.00001 0.00001 -0.00681 D4 -3.13941 0.00000 0.00000 -0.00000 -0.00000 -3.13941 D5 -2.86237 0.00000 0.00000 -0.00000 -0.00000 -2.86238 D6 -0.78726 -0.00000 0.00000 -0.00000 -0.00000 -0.78726 D7 1.33820 -0.00000 0.00000 -0.00000 -0.00000 1.33819 D8 3.00435 0.00000 0.00000 0.00001 0.00001 3.00435 D9 0.01719 0.00000 0.00000 0.00001 0.00001 0.01720 D10 -1.03495 -0.00000 0.00000 0.00000 0.00000 -1.03494 D11 1.04770 0.00000 0.00000 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-0.00000 -0.00000 -0.00048 D121 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D122 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D123 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D124 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.197952D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746608 -1.477911 2.592277 2 9 0 -3.556021 -1.004193 1.737610 3 9 0 -6.957222 -0.992286 -1.487937 4 8 0 -0.810626 0.371689 -1.218289 5 7 0 -2.229923 1.998729 0.844745 6 7 0 1.594187 -1.032347 0.203018 7 7 0 -2.013616 2.780437 -0.247677 8 7 0 -3.903910 3.422278 0.833984 9 7 0 8.773167 0.633965 -1.723071 10 6 0 -1.520153 -0.155640 -0.119959 11 6 0 -0.846105 -1.513686 0.242124 12 6 0 -1.405501 0.829269 1.066072 13 6 0 -2.987122 -0.391639 -0.483161 14 6 0 -0.756128 -2.420105 -0.980692 15 6 0 0.509888 -1.324736 0.856967 16 6 0 -3.938740 -0.803623 0.449339 17 6 0 -3.445396 -0.192528 -1.787215 18 6 0 2.680151 -0.904140 1.040088 19 6 0 -5.274081 -1.011671 0.147034 20 6 0 -4.774826 -0.390311 -2.144625 21 6 0 -3.364489 2.387431 1.458076 22 6 0 2.403776 -1.108005 2.373186 23 6 0 -5.668999 -0.797412 -1.165866 24 6 0 3.987105 -0.576467 0.467417 25 6 0 -3.046203 3.614439 -0.197096 26 6 0 5.136757 -0.473476 1.266370 27 6 0 4.106737 -0.357574 -0.913699 28 6 0 6.365077 -0.162842 0.710484 29 6 0 5.331277 -0.046612 -1.480595 30 6 0 6.474070 0.053853 -0.672691 31 6 0 7.736689 0.372659 -1.249882 32 1 0 -1.491692 -1.979697 0.996028 33 1 0 -0.361442 1.143036 1.157818 34 1 0 -1.722331 0.377676 2.007355 35 1 0 -0.105152 -1.972239 -1.732641 36 1 0 -1.744354 -2.574600 -1.421598 37 1 0 -0.346210 -3.394243 -0.704968 38 1 0 -1.050102 1.313434 -1.284524 39 1 0 -2.722221 0.120829 -2.532729 40 1 0 -5.977302 -1.326194 0.907909 41 1 0 -5.120053 -0.233706 -3.159855 42 1 0 -3.741439 1.895110 2.344299 43 1 0 3.075756 -1.069062 3.218751 44 1 0 -3.171959 4.394600 -0.934589 45 1 0 5.072570 -0.640985 2.337431 46 1 0 3.218464 -0.435355 -1.531234 47 1 0 7.248000 -0.086435 1.336375 48 1 0 5.414641 0.121103 -2.549386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412197 0.000000 3 F 8.731150 4.687479 0.000000 4 O 4.512917 4.262346 6.301887 0.000000 5 N 4.899044 3.401953 6.060935 2.986264 0.000000 6 N 2.574000 5.374050 8.717083 3.126429 4.921693 7 N 5.815299 4.543545 6.341209 2.862051 1.360603 8 N 6.980742 4.531138 5.848283 4.804823 2.197462 9 N 9.354565 12.910025 15.815976 9.600660 11.380872 10 C 3.773967 2.883638 5.668604 1.409906 2.464901 11 C 2.839231 3.136831 6.372654 2.385101 3.822979 12 C 3.504848 2.904700 6.376726 2.404488 1.447859 13 C 4.957726 2.372908 4.139088 2.420789 2.837348 14 C 3.988992 4.151310 6.383536 2.802416 5.003038 15 C 1.758067 4.172518 7.833699 2.988027 4.307219 16 C 5.196089 1.358803 3.591638 3.734628 3.305991 17 C 6.197181 3.618760 3.614153 2.753912 3.634033 18 C 2.545013 6.275858 9.963816 4.348969 5.707332 19 C 6.515005 2.341306 2.346587 4.868288 4.337765 20 C 7.355770 4.115105 2.357216 4.141694 4.595691 21 C 5.755728 3.408509 5.745364 4.212881 1.347035 22 C 1.712027 5.994490 10.126694 5.041881 5.784384 23 C 7.466373 3.596888 1.342097 4.997333 4.867053 24 C 3.978498 7.661272 11.125403 5.172893 6.739840 25 C 6.935276 5.033365 6.179341 4.068915 2.088603 26 C 4.694713 8.721704 12.414496 6.500708 7.781873 27 C 4.983723 8.134214 11.097018 4.980468 6.985525 28 C 6.069411 10.009548 13.527923 7.449604 8.863659 29 C 6.297308 9.500414 12.324835 6.161717 8.170825 30 C 6.768318 10.369751 13.496616 7.312010 9.046803 31 C 8.188286 11.762063 14.759091 8.547373 10.313337 32 H 2.794600 2.400626 6.084166 3.300920 4.049166 33 H 3.186661 3.892568 7.420508 2.538234 2.078809 34 H 3.143405 2.311870 6.441890 3.352018 2.058428 35 H 4.435625 4.988813 6.926114 2.501250 5.189042 36 H 4.849619 3.965970 5.448130 3.097387 5.127127 37 H 3.967165 4.688434 7.077282 3.829025 5.918964 38 H 5.103858 4.558982 6.344429 0.973970 2.528912 39 H 6.391747 4.494073 4.501761 2.333426 3.895664 40 H 6.933331 2.579668 2.609946 5.839355 5.010185 41 H 8.309800 5.198558 2.597295 4.765222 5.419727 42 H 5.619727 2.967896 5.776189 4.858242 2.131684 43 H 2.446335 6.795473 11.082394 6.071825 6.572479 44 H 7.891789 6.036151 6.607038 4.673349 3.129482 45 H 4.413541 8.657038 12.628253 6.948429 7.907125 46 H 4.919384 7.543379 10.191008 4.121022 6.423003 47 H 6.766209 10.850352 14.511569 8.466265 9.717028 48 H 7.126295 10.005869 12.467129 6.370915 8.572338 6 7 8 9 10 6 N 0.000000 7 N 5.268462 0.000000 8 N 7.104285 2.270498 0.000000 9 N 7.617359 11.096792 13.229569 0.000000 10 C 3.251467 2.979995 4.403840 10.447290 0.000000 11 C 2.487618 4.476883 5.836456 10.050114 1.558760 12 C 3.634365 2.429567 3.608269 10.555697 1.545918 13 C 4.676510 3.326445 4.137794 11.869862 1.529579 14 C 2.975067 5.400391 6.880045 10.034237 2.540156 15 C 1.299555 4.943759 6.481997 8.875521 2.538156 16 C 5.543129 4.127641 4.243513 12.976078 2.567791 17 C 5.483039 3.641249 4.488624 12.246652 2.547090 18 C 1.377113 6.104579 7.881004 6.864812 4.421369 19 C 6.868527 5.016624 4.691394 14.266414 3.859541 20 C 6.818209 4.612628 4.915938 13.593195 3.840214 21 C 6.152928 2.211087 1.323395 12.669531 3.515534 22 C 2.317496 6.442224 7.917039 7.770645 4.745522 23 C 7.394790 5.196721 4.992066 14.523618 4.326514 24 C 2.450263 6.912945 8.853951 5.400904 5.554456 25 C 6.579205 1.328290 1.354885 12.284516 4.067957 26 C 3.740703 8.000507 9.853807 4.835975 6.807156 27 C 2.831128 6.910095 9.028408 4.838780 5.686184 28 C 4.875957 8.932158 10.877519 3.515108 7.928842 29 C 4.215693 7.966162 10.133072 3.516900 6.986079 30 C 5.075426 8.925004 11.014482 2.593390 8.016046 31 C 6.466474 10.093079 12.212543 1.168963 9.340500 32 H 3.324002 4.947533 5.918309 10.935815 2.138555 33 H 3.077080 2.717752 4.224795 9.591650 2.159140 34 H 4.030271 3.308063 3.925008 11.141689 2.202445 35 H 2.741884 5.332474 7.079473 9.252942 2.811228 36 H 4.020420 5.488808 6.761204 11.000182 2.756066 37 H 3.188750 6.412178 7.841592 10.021278 3.494127 38 H 3.835067 2.038507 4.132738 9.856501 1.932702 39 H 5.238846 3.577303 4.861143 11.535284 2.709772 40 H 7.609906 5.823281 5.181931 15.110943 4.721535 41 H 7.551673 5.216876 5.549412 13.994240 4.712361 42 H 6.451666 3.238444 2.153994 13.219279 3.900289 43 H 3.360214 7.261988 8.635681 7.731908 5.753581 44 H 7.311775 2.102172 2.146861 12.547912 4.908846 45 H 4.099760 8.282690 9.967330 5.639821 7.052540 46 H 2.449961 6.274034 8.438235 5.659944 4.952214 47 H 5.843359 9.823731 11.701647 3.493611 8.888543 48 H 4.847891 8.218815 10.448940 3.496501 7.353235 11 12 13 14 15 11 C 0.000000 12 C 2.545831 0.000000 13 C 2.523684 2.528293 0.000000 14 C 1.524785 3.894786 3.056067 0.000000 15 C 1.500818 2.890014 3.859494 2.485885 0.000000 16 C 3.179862 3.076361 1.394584 3.845390 4.497557 17 C 3.552462 3.653285 1.396502 3.583956 4.890589 18 C 3.666439 4.438235 5.890749 4.264940 2.218214 19 C 4.457357 4.381735 2.451890 4.864910 5.835779 20 C 4.732166 4.811269 2.440564 4.650241 6.149058 21 C 4.799949 2.533608 3.410870 5.988617 5.399288 22 C 3.907394 4.469023 6.142774 4.791148 2.435714 23 C 5.075016 5.079868 2.796999 5.177231 6.522927 24 C 4.928393 5.604880 7.041136 5.290962 3.578084 25 C 5.597411 3.470543 4.016713 6.501860 6.176753 26 C 6.158389 6.673710 8.310533 6.600360 4.722305 27 C 5.215666 5.976024 7.106994 5.282611 4.124074 28 C 7.351551 7.841723 9.430841 7.659431 5.971155 29 C 6.578763 7.255126 8.385087 6.552852 5.508501 30 C 7.541819 8.106306 9.473570 7.647947 6.309661 31 C 8.913402 9.442022 10.778318 8.944268 7.716645 32 H 1.096503 2.811161 2.635572 2.154632 2.110601 33 H 2.851591 1.094041 3.455754 4.174324 2.634317 34 H 2.731495 1.091023 2.897276 4.205895 3.033875 35 H 2.158467 4.167991 3.516426 1.090771 2.739271 36 H 2.168031 4.229616 2.681503 1.093095 3.440294 37 H 2.164110 4.700717 4.004903 1.092247 2.730459 38 H 3.219453 2.426114 2.702129 3.757398 3.738916 39 H 3.727097 3.897051 2.129207 3.568008 4.901655 40 H 5.177606 5.056916 3.427775 5.658985 6.487391 41 H 5.610565 5.725930 3.426226 5.345365 7.001531 42 H 4.941861 2.868185 3.713859 6.211983 5.536546 43 H 4.943581 5.321593 7.135933 5.843285 3.496723 44 H 6.457716 4.453605 4.811033 7.230392 7.033951 45 H 6.338978 6.763388 8.542632 6.938944 4.845344 46 H 4.563806 5.452186 6.293621 4.476574 3.718990 47 H 8.291500 8.706013 10.400076 8.653374 6.867704 48 H 7.047128 7.751605 8.667284 6.855431 6.144127 16 17 18 19 20 16 C 0.000000 17 C 2.370442 0.000000 18 C 6.645962 6.783978 0.000000 19 C 1.384849 2.785032 8.004930 0.000000 20 C 2.756541 1.390771 8.122998 2.426324 0.000000 21 C 3.395606 4.146643 6.895421 4.113304 4.762809 22 C 6.634858 7.236010 1.376625 7.994655 8.512228 23 C 2.367007 2.386707 8.636315 1.387650 1.386812 24 C 7.929120 7.776428 1.464052 9.276940 9.144881 25 C 4.553435 4.144977 7.398602 5.146140 4.776927 26 C 9.118179 9.113543 2.504314 10.484661 10.482427 27 C 8.172304 7.604274 2.480155 9.463232 8.966517 28 C 10.327025 10.123476 3.773174 11.683663 11.502210 29 C 9.498996 8.783239 3.757348 10.772842 10.133725 30 C 10.508132 9.984922 4.271438 11.824819 11.353481 31 C 11.856923 11.209245 5.695854 13.158567 12.566650 32 H 2.769488 3.841532 4.308485 3.995539 4.813400 33 H 4.133822 4.468526 3.668252 5.458798 5.721472 34 H 2.955563 4.206286 4.686203 4.243348 5.210227 35 H 4.563234 3.785179 4.072686 5.583341 4.947533 36 H 3.384095 2.949828 5.331658 4.166813 3.804951 37 H 4.577119 4.585542 4.290069 5.539537 5.541558 38 H 3.979000 2.873682 4.923032 5.029659 4.185222 39 H 3.350710 1.084881 6.557530 3.869842 2.150599 40 H 2.153857 3.867743 8.668742 1.082763 3.411714 41 H 3.840128 2.165713 8.884378 3.400657 1.083696 42 H 3.303477 4.638457 7.125558 3.953017 5.142128 43 H 7.546076 8.267613 2.220423 8.897107 9.531954 44 H 5.433666 4.673701 8.137762 5.900559 5.189291 45 H 9.208424 9.474681 2.734231 10.582459 10.822333 46 H 7.435312 6.673194 2.668564 8.675947 8.016918 47 H 11.244747 11.140771 4.649911 12.612418 12.520305 48 H 9.865760 8.898288 4.627406 11.081635 10.210319 21 22 23 24 25 21 C 0.000000 22 C 6.806495 0.000000 23 C 4.726421 8.819924 0.000000 24 C 7.988243 2.534052 9.795753 0.000000 25 C 2.084813 7.655723 5.223218 8.214176 0.000000 26 C 8.971774 3.016099 11.080843 1.403793 9.263564 27 C 8.305396 3.777147 9.788875 1.403463 8.213097 28 C 10.085993 4.398843 12.195998 2.425886 10.181540 29 C 9.496141 4.954639 11.030360 2.425344 9.232163 30 C 10.333586 5.214842 12.182857 2.807516 10.175439 31 C 11.602952 6.615055 13.456916 4.231942 11.308769 32 H 4.774166 4.222686 4.849895 5.680290 5.927428 33 H 3.264501 3.767059 6.110238 4.726860 3.892501 34 H 2.652830 4.400663 5.198687 5.989946 4.133869 35 H 6.309570 4.888705 5.714705 4.851288 6.497588 36 H 5.961469 5.810186 4.315859 6.356927 6.441927 37 H 6.871428 4.718509 5.940375 5.300185 7.527916 38 H 3.745893 5.583143 5.079760 5.658134 3.234431 39 H 4.634276 7.200963 3.375646 7.382557 4.214909 40 H 4.573891 8.510999 2.162222 10.002276 5.849976 41 H 5.592642 9.380135 2.143618 9.808920 5.280816 42 H 1.081602 6.839824 4.825601 8.328371 3.146130 43 H 7.518250 1.080766 9.786184 2.939906 8.430989 44 H 3.129000 8.503461 5.765907 8.827758 1.080908 45 H 9.007139 2.709585 11.299508 2.163181 9.510360 46 H 7.761403 4.044833 8.902336 2.146002 7.578048 47 H 10.897695 5.058170 13.176326 3.410082 11.046204 48 H 9.913079 5.899808 11.207359 3.409629 9.451061 26 27 28 29 30 26 C 0.000000 27 C 2.413933 0.000000 28 C 1.383573 2.788546 0.000000 29 C 2.786730 1.384762 2.425506 0.000000 30 C 2.413801 2.414874 1.404282 1.403131 0.000000 31 C 3.715792 3.717903 2.451757 2.452554 1.424427 32 H 6.802803 6.133576 8.069159 7.511550 8.388880 33 H 5.731936 5.148557 6.866694 6.386199 7.159700 34 H 6.951302 6.561340 8.208545 7.880304 8.629513 35 H 6.222376 4.584520 7.148891 5.772896 6.965250 36 H 7.680467 6.277614 8.724977 7.513904 8.660953 37 H 6.517666 5.393855 7.582007 6.636421 7.642422 38 H 6.926567 5.433486 7.819484 6.527647 7.653368 39 H 8.749279 7.034543 9.652869 8.123660 9.382749 40 H 11.152485 10.292927 12.398657 11.628682 12.626935 41 H 11.173679 9.497064 12.119932 10.587031 11.861381 42 H 9.251729 8.791075 10.442518 10.035650 10.809675 43 H 2.900731 4.318135 4.234652 5.311933 5.287041 44 H 9.878114 8.692699 10.697270 9.608720 10.580951 45 H 1.085980 3.403381 2.132171 3.872665 3.392320 46 H 3.392328 1.084633 3.873078 2.148875 3.402262 47 H 2.147568 3.873484 1.084956 3.407452 2.157543 48 H 3.871788 2.148305 3.407449 1.085078 2.156130 31 32 33 34 35 31 C 0.000000 32 H 9.784718 0.000000 33 H 8.483527 3.324921 0.000000 34 H 10.004133 2.575496 1.777501 0.000000 35 H 8.199150 3.060749 4.257391 4.703715 0.000000 36 H 9.930055 2.502531 4.731453 4.524835 1.773857 37 H 8.934189 2.491276 4.904804 4.845387 1.770965 38 H 8.837078 4.029966 2.543290 3.487693 3.448098 39 H 10.540299 4.287019 4.498702 4.655976 3.445304 40 H 13.986268 4.533820 6.139824 4.713463 6.470860 41 H 13.011975 5.786609 6.571309 6.214367 5.496241 42 H 12.123671 4.679030 3.660291 2.548124 6.693311 43 H 6.616006 5.160556 4.577680 5.155790 5.954006 44 H 11.630735 6.868933 4.780151 5.185763 7.111879 45 H 4.581901 6.832354 5.839753 6.878758 6.719117 46 H 4.598521 5.563957 4.747426 6.131402 3.667288 47 H 2.671762 8.948882 7.710194 9.007355 8.188037 48 H 2.672807 8.042435 6.939081 8.471487 5.959637 36 37 38 39 40 36 H 0.000000 37 H 1.772055 0.000000 38 H 3.951908 4.795161 0.000000 39 H 3.075089 4.619726 2.403393 0.000000 40 H 4.990288 6.211876 6.004306 4.952516 0.000000 41 H 4.460568 6.229370 4.740781 2.503714 4.298268 42 H 6.176459 6.985905 4.555217 5.288883 4.176015 43 H 6.858057 5.701919 6.555798 8.252993 9.346869 44 H 7.130567 8.288767 3.757435 4.584914 6.632664 45 H 8.021198 6.797043 7.377360 9.222667 11.163007 46 H 5.405363 4.705809 4.619501 6.050130 9.555372 47 H 9.729327 8.531160 8.814037 10.696645 13.290192 48 H 7.732395 6.996209 6.694359 8.136879 11.992662 41 42 43 44 45 41 H 0.000000 42 H 6.060375 0.000000 43 H 10.419007 7.484993 0.000000 44 H 5.492549 4.162075 9.280936 0.000000 45 H 11.587735 9.171618 2.224240 10.199779 0.000000 46 H 8.498467 8.300065 4.794196 8.032556 4.294946 47 H 13.160794 11.212056 4.681508 11.567735 2.458075 48 H 10.558330 10.532286 6.337057 9.726255 4.957699 46 47 48 46 H 0.000000 47 H 4.958032 0.000000 48 H 2.483842 4.301560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932360 0.0608562 0.0595588 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6283569532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= -0.000001 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2063. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3050 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2063. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2664 1915. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990382 A.U. after 4 cycles NFock= 4 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 -0.000000965 -0.000005061 -0.000002140 2 9 -0.000000670 -0.000003301 -0.000003022 3 9 0.000000475 0.000002518 -0.000004432 4 8 0.000000513 0.000002244 0.000000580 5 7 -0.000000598 -0.000001676 0.000002811 6 7 -0.000000099 -0.000000591 -0.000000897 7 7 0.000000356 0.000000756 0.000004742 8 7 -0.000000123 -0.000001267 0.000005169 9 7 0.000000635 0.000003264 0.000004960 10 6 0.000000082 0.000000179 -0.000000699 11 6 -0.000000042 -0.000000426 -0.000002907 12 6 -0.000000455 -0.000002007 0.000001083 13 6 0.000000001 0.000000769 -0.000001729 14 6 0.000000441 0.000001722 -0.000004512 15 6 -0.000000346 -0.000001281 -0.000002137 16 6 -0.000000013 -0.000000921 -0.000002901 17 6 0.000000745 0.000003146 -0.000001423 18 6 -0.000000324 -0.000001951 -0.000000322 19 6 -0.000000160 -0.000000415 -0.000003795 20 6 0.000000879 0.000003762 -0.000002431 21 6 -0.000000632 -0.000002812 0.000003138 22 6 -0.000001031 -0.000004104 -0.000000799 23 6 0.000000627 0.000002004 -0.000003565 24 6 -0.000000167 -0.000000847 0.000000767 25 6 -0.000000359 -0.000000334 0.000005225 26 6 -0.000000522 -0.000002230 0.000001361 27 6 0.000000344 0.000001698 0.000001302 28 6 -0.000000406 -0.000001229 0.000002491 29 6 0.000000617 0.000002776 0.000002382 30 6 0.000000256 0.000001309 0.000002945 31 6 0.000000576 0.000002443 0.000003995 32 1 -0.000000431 -0.000001951 -0.000003944 33 1 -0.000000514 -0.000002147 0.000002188 34 1 -0.000000862 -0.000003769 0.000000253 35 1 0.000000719 0.000003123 -0.000003398 36 1 0.000000620 0.000002520 -0.000005173 37 1 0.000000349 0.000001234 -0.000006122 38 1 0.000000510 0.000002250 0.000002209 39 1 0.000000978 0.000004503 -0.000000623 40 1 -0.000000351 -0.000001834 -0.000004578 41 1 0.000001276 0.000005621 -0.000002254 42 1 -0.000001069 -0.000004476 0.000002193 43 1 -0.000001292 -0.000005810 -0.000000499 44 1 0.000000272 0.000001594 0.000006999 45 1 -0.000000945 -0.000004208 0.000001137 46 1 0.000000613 0.000002820 0.000000730 47 1 -0.000000533 -0.000002330 0.000003012 48 1 0.000001025 0.000004724 0.000002630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006999 RMS 0.000002446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000052 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 25 DE= 1.73D-11 DEPred=-1.20D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00119 0.00266 0.00317 0.00481 0.00514 Eigenvalues --- 0.00808 0.00995 0.01309 0.01511 0.01546 Eigenvalues --- 0.01554 0.01802 0.01881 0.02029 0.02041 Eigenvalues --- 0.02114 0.02121 0.02130 0.02154 0.02171 Eigenvalues --- 0.02172 0.02203 0.02207 0.02212 0.02235 Eigenvalues --- 0.02246 0.02258 0.02268 0.02274 0.02375 Eigenvalues --- 0.02458 0.02500 0.02946 0.03099 0.03936 Eigenvalues --- 0.04835 0.05044 0.05327 0.05527 0.05635 Eigenvalues --- 0.05688 0.05863 0.05967 0.06496 0.06523 Eigenvalues --- 0.07205 0.08286 0.08332 0.09405 0.12186 Eigenvalues --- 0.14503 0.15707 0.15932 0.15997 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16010 0.16019 Eigenvalues --- 0.16029 0.16054 0.16212 0.16555 0.17069 Eigenvalues --- 0.17196 0.19021 0.19907 0.21259 0.21999 Eigenvalues --- 0.22531 0.22838 0.23445 0.23876 0.24195 Eigenvalues --- 0.24211 0.24317 0.24696 0.24959 0.25016 Eigenvalues --- 0.25030 0.25526 0.26070 0.26260 0.27117 Eigenvalues --- 0.27942 0.28377 0.29789 0.30613 0.32096 Eigenvalues --- 0.32575 0.33251 0.33741 0.34314 0.34374 Eigenvalues --- 0.34486 0.34564 0.34736 0.34920 0.35332 Eigenvalues --- 0.35370 0.35392 0.35443 0.35535 0.35583 Eigenvalues --- 0.35686 0.35857 0.35967 0.36366 0.36601 Eigenvalues --- 0.37043 0.41427 0.41894 0.42253 0.42424 Eigenvalues --- 0.42975 0.43566 0.44948 0.45229 0.46103 Eigenvalues --- 0.46605 0.46852 0.47063 0.47280 0.47496 Eigenvalues --- 0.47994 0.48625 0.49642 0.50886 0.51308 Eigenvalues --- 0.52317 0.53107 0.54544 0.55613 0.60082 Eigenvalues --- 0.62569 0.64529 1.22434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.51136010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.18611744D-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 3.32227 0.00000 0.00000 0.00000 0.00000 3.32227 R2 3.23526 0.00000 0.00000 0.00000 0.00000 3.23526 R3 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66434 0.00000 0.00000 0.00000 0.00000 2.66434 R6 1.84054 -0.00000 0.00000 -0.00000 -0.00000 1.84054 R7 2.57117 -0.00000 0.00000 -0.00000 -0.00000 2.57117 R8 2.73606 -0.00000 0.00000 -0.00000 -0.00000 2.73606 R9 2.54553 -0.00000 0.00000 -0.00000 -0.00000 2.54553 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R12 2.51010 -0.00000 0.00000 -0.00000 -0.00000 2.51010 R13 2.50085 -0.00000 0.00000 -0.00000 -0.00000 2.50085 R14 2.56036 -0.00000 0.00000 -0.00000 -0.00000 2.56036 R15 2.20902 -0.00000 0.00000 -0.00000 -0.00000 2.20902 R16 2.94563 0.00000 0.00000 0.00000 0.00000 2.94563 R17 2.92136 -0.00000 0.00000 -0.00000 -0.00000 2.92136 R18 2.89048 0.00000 0.00000 0.00000 0.00000 2.89049 R19 2.88143 0.00000 0.00000 0.00000 0.00000 2.88143 R20 2.83613 0.00000 0.00000 0.00000 0.00000 2.83613 R21 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 R22 2.06744 -0.00000 0.00000 0.00000 0.00000 2.06744 R23 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R24 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R25 2.63901 -0.00000 0.00000 -0.00000 -0.00000 2.63901 R26 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 R27 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R28 2.06405 0.00000 0.00000 -0.00000 -0.00000 2.06405 R29 2.61699 0.00000 0.00000 0.00000 0.00000 2.61699 R30 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R31 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R32 2.60144 -0.00000 0.00000 -0.00000 -0.00000 2.60144 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62228 0.00000 0.00000 0.00000 0.00000 2.62228 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62070 -0.00000 0.00000 -0.00000 -0.00000 2.62069 R37 2.04789 -0.00000 0.00000 -0.00000 -0.00000 2.04789 R38 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R39 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R40 2.65278 -0.00000 0.00000 -0.00000 -0.00000 2.65278 R41 2.65216 -0.00000 0.00000 -0.00000 -0.00000 2.65216 R42 2.04262 -0.00000 0.00000 -0.00000 -0.00000 2.04262 R43 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R44 2.05220 0.00000 0.00000 0.00000 0.00000 2.05220 R45 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R46 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R47 2.65371 -0.00000 0.00000 -0.00000 -0.00000 2.65371 R48 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R49 2.65153 -0.00000 0.00000 -0.00000 -0.00000 2.65153 R50 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R51 2.69178 0.00000 0.00000 0.00000 0.00000 2.69178 A1 1.55599 -0.00000 0.00000 0.00000 0.00000 1.55599 A2 1.86595 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.116658D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746608 -1.477911 2.592276 2 9 0 -3.556019 -1.004198 1.737608 3 9 0 -6.957222 -0.992289 -1.487937 4 8 0 -0.810626 0.371694 -1.218288 5 7 0 -2.229925 1.998730 0.844746 6 7 0 1.594188 -1.032348 0.203018 7 7 0 -2.013616 2.780439 -0.247674 8 7 0 -3.903911 3.422279 0.833987 9 7 0 8.773169 0.633958 -1.723071 10 6 0 -1.520153 -0.155638 -0.119959 11 6 0 -0.846105 -1.513684 0.242123 12 6 0 -1.405503 0.829270 1.066073 13 6 0 -2.987122 -0.391638 -0.483161 14 6 0 -0.756127 -2.420102 -0.980694 15 6 0 0.509889 -1.324734 0.856966 16 6 0 -3.938739 -0.803625 0.449338 17 6 0 -3.445397 -0.192525 -1.787215 18 6 0 2.680151 -0.904138 1.040088 19 6 0 -5.274080 -1.011675 0.147033 20 6 0 -4.774827 -0.390310 -2.144625 21 6 0 -3.364491 2.387431 1.458077 22 6 0 2.403775 -1.107999 2.373186 23 6 0 -5.668999 -0.797414 -1.165866 24 6 0 3.987105 -0.576468 0.467417 25 6 0 -3.046208 3.614437 -0.197096 26 6 0 5.136757 -0.473475 1.266370 27 6 0 4.106739 -0.357578 -0.913700 28 6 0 6.365078 -0.162842 0.710484 29 6 0 5.331279 -0.046617 -1.480595 30 6 0 6.474071 0.053850 -0.672691 31 6 0 7.736691 0.372654 -1.249883 32 1 0 -1.491692 -1.979696 0.996026 33 1 0 -0.361444 1.143037 1.157821 34 1 0 -1.722334 0.377675 2.007355 35 1 0 -0.105151 -1.972235 -1.732643 36 1 0 -1.744352 -2.574598 -1.421600 37 1 0 -0.346208 -3.394240 -0.704970 38 1 0 -1.050103 1.313438 -1.284522 39 1 0 -2.722223 0.120834 -2.532728 40 1 0 -5.977300 -1.326200 0.907908 41 1 0 -5.120054 -0.233703 -3.159854 42 1 0 -3.741441 1.895109 2.344300 43 1 0 3.075754 -1.069052 3.218752 44 1 0 -3.171963 4.394598 -0.934589 45 1 0 5.072570 -0.640982 2.337432 46 1 0 3.218466 -0.435360 -1.531235 47 1 0 7.248000 -0.086434 1.336375 48 1 0 5.414644 0.121095 -2.549387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412195 0.000000 3 F 8.731149 4.687480 0.000000 4 O 4.512917 4.262345 6.301889 0.000000 5 N 4.899045 3.401956 6.060935 2.986264 0.000000 6 N 2.574000 5.374048 8.717083 3.126432 4.921696 7 N 5.815299 4.543548 6.341212 2.862051 1.360603 8 N 6.980743 4.531143 5.848286 4.804823 2.197461 9 N 9.354565 12.910024 15.815978 9.600662 11.380877 10 C 3.773967 2.883637 5.668604 1.409906 2.464901 11 C 2.839232 3.136828 6.372653 2.385101 3.822979 12 C 3.504848 2.904700 6.376726 2.404488 1.447859 13 C 4.957726 2.372908 4.139088 2.420790 2.837348 14 C 3.988992 4.151307 6.383535 2.802417 5.003038 15 C 1.758067 4.172515 7.833698 2.988027 4.307219 16 C 5.196088 1.358803 3.591638 3.734628 3.305993 17 C 6.197182 3.618760 3.614153 2.753913 3.634032 18 C 2.545013 6.275856 9.963817 4.348969 5.707333 19 C 6.515003 2.341307 2.346587 4.868289 4.337767 20 C 7.355770 4.115105 2.357216 4.141695 4.595691 21 C 5.755729 3.408514 5.745365 4.212880 1.347035 22 C 1.712027 5.994487 10.126693 5.041880 5.784381 23 C 7.466373 3.596888 1.342097 4.997335 4.867053 24 C 3.978498 7.661271 11.125404 5.172894 6.739844 25 C 6.935276 5.033366 6.179339 4.068912 2.088602 26 C 4.694713 8.721703 12.414496 6.500708 7.781875 27 C 4.983723 8.134213 11.097019 4.980471 6.985530 28 C 6.069411 10.009547 13.527923 7.449605 8.863662 29 C 6.297308 9.500414 12.324837 6.161719 8.170830 30 C 6.768319 10.369750 13.496617 7.312011 9.046808 31 C 8.188286 11.762063 14.759092 8.547375 10.313342 32 H 2.794600 2.400622 6.084165 3.300920 4.049166 33 H 3.186661 3.892568 7.420508 2.538234 2.078809 34 H 3.143407 2.311869 6.441888 3.352018 2.058428 35 H 4.435625 4.988810 6.926113 2.501250 5.189042 36 H 4.849619 3.965966 5.448129 3.097388 5.127127 37 H 3.967165 4.688430 7.077281 3.829025 5.918964 38 H 5.103858 4.558983 6.344431 0.973970 2.528911 39 H 6.391748 4.494072 4.501761 2.333428 3.895662 40 H 6.933329 2.579668 2.609946 5.839356 5.010186 41 H 8.309800 5.198558 2.597295 4.765224 5.419726 42 H 5.619728 2.967901 5.776189 4.858242 2.131685 43 H 2.446336 6.795469 11.082392 6.071822 6.572475 44 H 7.891789 6.036152 6.607036 4.673346 3.129481 45 H 4.413541 8.657036 12.628253 6.948428 7.907125 46 H 4.919384 7.543379 10.191009 4.121026 6.423010 47 H 6.766210 10.850351 14.511569 8.466265 9.717030 48 H 7.126295 10.005869 12.467131 6.370918 8.572344 6 7 8 9 10 6 N 0.000000 7 N 5.268465 0.000000 8 N 7.104289 2.270499 0.000000 9 N 7.617359 11.096797 13.229574 0.000000 10 C 3.251469 2.979995 4.403840 10.447291 0.000000 11 C 2.487618 4.476883 5.836456 10.050113 1.558760 12 C 3.634368 2.429567 3.608269 10.555701 1.545918 13 C 4.676511 3.326446 4.137795 11.869864 1.529579 14 C 2.975066 5.400391 6.880046 10.034235 2.540157 15 C 1.299555 4.943759 6.481997 8.875521 2.538156 16 C 5.543129 4.127644 4.243517 12.976079 2.567790 17 C 5.483042 3.641250 4.488624 12.246654 2.547090 18 C 1.377113 6.104580 7.881005 6.864812 4.421370 19 C 6.868527 5.016628 4.691398 14.266415 3.859541 20 C 6.818210 4.612630 4.915939 13.593197 3.840214 21 C 6.152932 2.211087 1.323395 12.669537 3.515535 22 C 2.317496 6.442220 7.917035 7.770645 4.745521 23 C 7.394790 5.196723 4.992069 14.523619 4.326514 24 C 2.450263 6.912947 8.853953 5.400905 5.554458 25 C 6.579208 1.328290 1.354885 12.284523 4.067955 26 C 3.740703 8.000508 9.853808 4.835975 6.807157 27 C 2.831128 6.910101 9.028413 4.838780 5.686186 28 C 4.875957 8.932160 10.877522 3.515108 7.928843 29 C 4.215693 7.966168 10.133078 3.516900 6.986081 30 C 5.075426 8.925008 11.014487 2.593390 8.016047 31 C 6.466474 10.093084 12.212548 1.168963 9.340502 32 H 3.324001 4.947533 5.918310 10.935815 2.138555 33 H 3.077084 2.717752 4.224794 9.591655 2.159140 34 H 4.030275 3.308063 3.925008 11.141694 2.202445 35 H 2.741883 5.332474 7.079473 9.252940 2.811227 36 H 4.020419 5.488809 6.761205 11.000180 2.756066 37 H 3.188747 6.412179 7.841593 10.021274 3.494127 38 H 3.835070 2.038506 4.132737 9.856505 1.932702 39 H 5.238849 3.577303 4.861142 11.535288 2.709772 40 H 7.609905 5.823285 5.181936 15.110943 4.721535 41 H 7.551675 5.216877 5.549412 13.994243 4.712361 42 H 6.451669 3.238444 2.153994 13.219284 3.900290 43 H 3.360214 7.261982 8.635675 7.731908 5.753579 44 H 7.311778 2.102172 2.146861 12.547920 4.908844 45 H 4.099760 8.282689 9.967329 5.639821 7.052540 46 H 2.449960 6.274040 8.438241 5.659944 4.952217 47 H 5.843359 9.823732 11.701649 3.493611 8.888543 48 H 4.847891 8.218822 10.448947 3.496501 7.353238 11 12 13 14 15 11 C 0.000000 12 C 2.545831 0.000000 13 C 2.523684 2.528293 0.000000 14 C 1.524785 3.894787 3.056067 0.000000 15 C 1.500818 2.890014 3.859494 2.485885 0.000000 16 C 3.179860 3.076361 1.394584 3.845388 4.497556 17 C 3.552462 3.653284 1.396502 3.583956 4.890590 18 C 3.666439 4.438237 5.890750 4.264940 2.218214 19 C 4.457355 4.381735 2.451890 4.864908 5.835778 20 C 4.732166 4.811268 2.440564 4.650241 6.149058 21 C 4.799950 2.533608 3.410871 5.988618 5.399289 22 C 3.907394 4.469021 6.142773 4.791149 2.435714 23 C 5.075016 5.079867 2.796999 5.177231 6.522926 24 C 4.928393 5.604883 7.041137 5.290961 3.578084 25 C 5.597409 3.470542 4.016710 6.501857 6.176752 26 C 6.158389 6.673712 8.310534 6.600359 4.722305 27 C 5.215666 5.976029 7.106996 5.282609 4.124073 28 C 7.351551 7.841725 9.430842 7.659430 5.971155 29 C 6.578762 7.255131 8.385089 6.552850 5.508501 30 C 7.541818 8.106310 9.473572 7.647945 6.309661 31 C 8.913402 9.442026 10.778319 8.944266 7.716645 32 H 1.096504 2.811161 2.635571 2.154632 2.110601 33 H 2.851590 1.094041 3.455754 4.174324 2.634317 34 H 2.731495 1.091023 2.897275 4.205895 3.033877 35 H 2.158467 4.167991 3.516425 1.090771 2.739271 36 H 2.168031 4.229616 2.681503 1.093095 3.440295 37 H 2.164110 4.700717 4.004903 1.092247 2.730458 38 H 3.219453 2.426114 2.702130 3.757399 3.738916 39 H 3.727099 3.897050 2.129207 3.568010 4.901656 40 H 5.177604 5.056916 3.427775 5.658983 6.487389 41 H 5.610565 5.725929 3.426226 5.345366 7.001532 42 H 4.941861 2.868185 3.713859 6.211983 5.536547 43 H 4.943582 5.321590 7.135932 5.843287 3.496723 44 H 6.457714 4.453605 4.811030 7.230389 7.033950 45 H 6.338978 6.763389 8.542632 6.938944 4.845344 46 H 4.563805 5.452191 6.293623 4.476571 3.718989 47 H 8.291500 8.706015 10.400077 8.653373 6.867704 48 H 7.047127 7.751610 8.667286 6.855428 6.144126 16 17 18 19 20 16 C 0.000000 17 C 2.370442 0.000000 18 C 6.645961 6.783979 0.000000 19 C 1.384849 2.785032 8.004930 0.000000 20 C 2.756540 1.390771 8.122999 2.426324 0.000000 21 C 3.395608 4.146642 6.895422 4.113306 4.762809 22 C 6.634856 7.236010 1.376625 7.994653 8.512228 23 C 2.367007 2.386707 8.636315 1.387650 1.386812 24 C 7.929120 7.776430 1.464052 9.276939 9.144882 25 C 4.553434 4.144972 7.398603 5.146140 4.776922 26 C 9.118179 9.113544 2.504314 10.484661 10.482429 27 C 8.172304 7.604277 2.480155 9.463232 8.966519 28 C 10.327025 10.123477 3.773174 11.683663 11.502211 29 C 9.498997 8.783242 3.757348 10.772843 10.133727 30 C 10.508132 9.984924 4.271438 11.824819 11.353483 31 C 11.856924 11.209248 5.695854 13.158567 12.566652 32 H 2.769486 3.841532 4.308485 3.995536 4.813400 33 H 4.133822 4.468526 3.668254 5.458797 5.721473 34 H 2.955561 4.206285 4.686206 4.243347 5.210226 35 H 4.563232 3.785180 4.072686 5.583339 4.947533 36 H 3.384093 2.949830 5.331658 4.166811 3.804952 37 H 4.577116 4.585543 4.290068 5.539535 5.541559 38 H 3.979001 2.873683 4.923033 5.029660 4.185224 39 H 3.350710 1.084881 6.557532 3.869842 2.150599 40 H 2.153857 3.867743 8.668741 1.082763 3.411714 41 H 3.840128 2.165713 8.884380 3.400657 1.083696 42 H 3.303479 4.638456 7.125560 3.953019 5.142127 43 H 7.546073 8.267612 2.220423 8.897105 9.531953 44 H 5.433666 4.673696 8.137764 5.900559 5.189287 45 H 9.208423 9.474681 2.734232 10.582459 10.822334 46 H 7.435313 6.673198 2.668564 8.675947 8.016920 47 H 11.244747 11.140772 4.649911 12.612418 12.520306 48 H 9.865761 8.898291 4.627406 11.081636 10.210322 21 22 23 24 25 21 C 0.000000 22 C 6.806493 0.000000 23 C 4.726422 8.819922 0.000000 24 C 7.988246 2.534052 9.795753 0.000000 25 C 2.084813 7.655720 5.223215 8.214180 0.000000 26 C 8.971776 3.016100 11.080843 1.403793 9.263567 27 C 8.305401 3.777147 9.788876 1.403463 8.213103 28 C 10.085996 4.398843 12.195999 2.425886 10.181544 29 C 9.496147 4.954639 11.030361 2.425344 9.232170 30 C 10.333590 5.214842 12.182858 2.807516 10.175445 31 C 11.602957 6.615055 13.456918 4.231943 11.308776 32 H 4.774166 4.222687 4.849893 5.680290 5.927426 33 H 3.264501 3.767056 6.110238 4.726863 3.892502 34 H 2.652830 4.400662 5.198686 5.989949 4.133869 35 H 6.309570 4.888706 5.714704 4.851288 6.497585 36 H 5.961469 5.810187 4.315859 6.356927 6.441924 37 H 6.871428 4.718511 5.940374 5.300182 7.527914 38 H 3.745892 5.583141 5.079761 5.658136 3.234428 39 H 4.634274 7.200963 3.375646 7.382559 4.214903 40 H 4.573894 8.510997 2.162222 10.002275 5.849977 41 H 5.592641 9.380135 2.143618 9.808922 5.280810 42 H 1.081602 6.839822 4.825601 8.328374 3.146129 43 H 7.518245 1.080766 9.786182 2.939906 8.430984 44 H 3.129000 8.503458 5.765905 8.827762 1.080908 45 H 9.007139 2.709586 11.299508 2.163181 9.510361 46 H 7.761409 4.044832 8.902338 2.146002 7.578055 47 H 10.897697 5.058171 13.176326 3.410082 11.046207 48 H 9.913085 5.899808 11.207360 3.409629 9.451069 26 27 28 29 30 26 C 0.000000 27 C 2.413933 0.000000 28 C 1.383573 2.788546 0.000000 29 C 2.786730 1.384762 2.425506 0.000000 30 C 2.413801 2.414875 1.404282 1.403131 0.000000 31 C 3.715792 3.717903 2.451757 2.452554 1.424428 32 H 6.802803 6.133576 8.069159 7.511550 8.388880 33 H 5.731938 5.148563 6.866697 6.386205 7.159705 34 H 6.951305 6.561345 8.208548 7.880309 8.629517 35 H 6.222376 4.584518 7.148890 5.772894 6.965248 36 H 7.680467 6.277612 8.724976 7.513902 8.660952 37 H 6.517665 5.393850 7.582005 6.636417 7.642419 38 H 6.926568 5.433491 7.819486 6.527651 7.653372 39 H 8.749281 7.034547 9.652871 8.123663 9.382752 40 H 11.152484 10.292926 12.398656 11.628682 12.626935 41 H 11.173681 9.497066 12.119934 10.587033 11.861383 42 H 9.251731 8.791080 10.442521 10.035655 10.809679 43 H 2.900732 4.318135 4.234652 5.311933 5.287041 44 H 9.878117 8.692705 10.697274 9.608728 10.580958 45 H 1.085980 3.403381 2.132171 3.872664 3.392320 46 H 3.392328 1.084633 3.873078 2.148875 3.402262 47 H 2.147568 3.873484 1.084956 3.407452 2.157543 48 H 3.871788 2.148305 3.407449 1.085078 2.156130 31 32 33 34 35 31 C 0.000000 32 H 9.784718 0.000000 33 H 8.483532 3.324921 0.000000 34 H 10.004137 2.575496 1.777501 0.000000 35 H 8.199149 3.060749 4.257391 4.703715 0.000000 36 H 9.930053 2.502531 4.731454 4.524835 1.773857 37 H 8.934185 2.491276 4.904804 4.845387 1.770965 38 H 8.837082 4.029967 2.543291 3.487693 3.448099 39 H 10.540302 4.287020 4.498703 4.655975 3.445306 40 H 13.986268 4.533817 6.139823 4.713461 6.470858 41 H 13.011977 5.786609 6.571309 6.214366 5.496242 42 H 12.123676 4.679031 3.660290 2.548123 6.693311 43 H 6.616007 5.160556 4.577675 5.155788 5.954008 44 H 11.630743 6.868931 4.780151 5.185762 7.111876 45 H 4.581901 6.832354 5.839753 6.878760 6.719118 46 H 4.598521 5.563956 4.747432 6.131407 3.667285 47 H 2.671762 8.948882 7.710196 9.007358 8.188037 48 H 2.672807 8.042434 6.939088 8.471492 5.959634 36 37 38 39 40 36 H 0.000000 37 H 1.772055 0.000000 38 H 3.951910 4.795162 0.000000 39 H 3.075092 4.619729 2.403394 0.000000 40 H 4.990286 6.211873 6.004308 4.952516 0.000000 41 H 4.460569 6.229371 4.740782 2.503713 4.298268 42 H 6.176459 6.985905 4.555216 5.288881 4.176017 43 H 6.858058 5.701922 6.555794 8.252993 9.346866 44 H 7.130564 8.288765 3.757432 4.584907 6.632665 45 H 8.021198 6.797043 7.377360 9.222669 11.163006 46 H 5.405360 4.705803 4.619507 6.050134 9.555372 47 H 9.729326 8.531158 8.814038 10.696647 13.290191 48 H 7.732392 6.996204 6.694364 8.136883 11.992662 41 42 43 44 45 41 H 0.000000 42 H 6.060374 0.000000 43 H 10.419007 7.484989 0.000000 44 H 5.492544 4.162074 9.280931 0.000000 45 H 11.587736 9.171619 2.224241 10.199780 0.000000 46 H 8.498470 8.300070 4.794195 8.032563 4.294946 47 H 13.160796 11.212058 4.681508 11.567738 2.458075 48 H 10.558334 10.532293 6.337057 9.726264 4.957699 46 47 48 46 H 0.000000 47 H 4.958032 0.000000 48 H 2.483842 4.301560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932361 0.0608562 0.0595588 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6282269727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2622 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 409. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1625 1462. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990382 A.U. after 2 cycles NFock= 2 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 -0.000001066 -0.000004455 -0.000001981 2 9 -0.000000748 -0.000003311 -0.000002901 3 9 0.000000400 0.000002499 -0.000004446 4 8 0.000000391 0.000002125 0.000000594 5 7 -0.000000138 -0.000001604 0.000003055 6 7 0.000000055 -0.000000227 -0.000000976 7 7 -0.000000465 0.000000129 0.000004140 8 7 -0.000000615 -0.000001881 0.000004433 9 7 0.000000719 0.000003289 0.000004919 10 6 0.000000007 0.000000179 -0.000000717 11 6 -0.000000085 -0.000000587 -0.000002955 12 6 -0.000000439 -0.000002000 0.000001174 13 6 0.000000053 0.000000805 -0.000001995 14 6 0.000000411 0.000001768 -0.000004553 15 6 -0.000000293 -0.000001833 -0.000002107 16 6 0.000000145 -0.000000844 -0.000002956 17 6 0.000000734 0.000003128 -0.000001334 18 6 -0.000000380 -0.000001764 -0.000000277 19 6 -0.000000198 -0.000000483 -0.000003609 20 6 0.000001117 0.000003831 -0.000002421 21 6 -0.000000641 -0.000002638 0.000003336 22 6 -0.000000908 -0.000004560 -0.000000970 23 6 0.000000630 0.000002052 -0.000003732 24 6 -0.000000197 -0.000000795 0.000000834 25 6 0.000000400 0.000000703 0.000006025 26 6 -0.000000696 -0.000002272 0.000001372 27 6 0.000000291 0.000001670 0.000001417 28 6 -0.000000379 -0.000001255 0.000002756 29 6 0.000000403 0.000002743 0.000002172 30 6 0.000000199 0.000001300 0.000002992 31 6 0.000000742 0.000002475 0.000003928 32 1 -0.000000369 -0.000001913 -0.000003966 33 1 -0.000000455 -0.000002137 0.000002198 34 1 -0.000000842 -0.000003796 0.000000271 35 1 0.000000724 0.000003116 -0.000003404 36 1 0.000000637 0.000002525 -0.000005162 37 1 0.000000355 0.000001237 -0.000006102 38 1 0.000000513 0.000002253 0.000002236 39 1 0.000000935 0.000004493 -0.000000596 40 1 -0.000000413 -0.000001853 -0.000004547 41 1 0.000001249 0.000005609 -0.000002236 42 1 -0.000001019 -0.000004458 0.000002235 43 1 -0.000001334 -0.000005885 -0.000000532 44 1 0.000000269 0.000001568 0.000006991 45 1 -0.000000918 -0.000004199 0.000001070 46 1 0.000000650 0.000002835 0.000000722 47 1 -0.000000484 -0.000002323 0.000003012 48 1 0.000001054 0.000004741 0.000002592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006991 RMS 0.000002447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000071 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 26 DE= -1.18D-11 DEPred=-8.12D-12 R= 1.46D+00 Trust test= 1.46D+00 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00119 0.00263 0.00308 0.00481 0.00514 Eigenvalues --- 0.00812 0.00994 0.01313 0.01515 0.01552 Eigenvalues --- 0.01557 0.01802 0.01880 0.02029 0.02041 Eigenvalues --- 0.02114 0.02121 0.02130 0.02155 0.02171 Eigenvalues --- 0.02172 0.02204 0.02207 0.02212 0.02235 Eigenvalues --- 0.02246 0.02259 0.02267 0.02273 0.02377 Eigenvalues --- 0.02457 0.02472 0.02967 0.03093 0.03933 Eigenvalues --- 0.04840 0.05046 0.05323 0.05523 0.05635 Eigenvalues --- 0.05687 0.05874 0.06011 0.06488 0.06528 Eigenvalues --- 0.07200 0.08279 0.08338 0.09410 0.12253 Eigenvalues --- 0.14498 0.15741 0.15934 0.15996 0.16000 Eigenvalues --- 0.16001 0.16002 0.16008 0.16011 0.16015 Eigenvalues --- 0.16019 0.16055 0.16210 0.16560 0.17071 Eigenvalues --- 0.17271 0.19036 0.19906 0.21284 0.22001 Eigenvalues --- 0.22534 0.22850 0.23461 0.23878 0.24198 Eigenvalues --- 0.24213 0.24334 0.24694 0.24959 0.24993 Eigenvalues --- 0.25028 0.25519 0.26071 0.26246 0.27158 Eigenvalues --- 0.27944 0.28426 0.29791 0.30608 0.32047 Eigenvalues --- 0.32559 0.33257 0.33730 0.34315 0.34369 Eigenvalues --- 0.34483 0.34560 0.34696 0.34919 0.35328 Eigenvalues --- 0.35370 0.35392 0.35429 0.35525 0.35577 Eigenvalues --- 0.35683 0.35865 0.35959 0.36342 0.36596 Eigenvalues --- 0.37045 0.41432 0.41967 0.42256 0.42407 Eigenvalues --- 0.43046 0.43507 0.44952 0.45249 0.46072 Eigenvalues --- 0.46537 0.46784 0.47057 0.47300 0.47495 Eigenvalues --- 0.48014 0.48636 0.49670 0.50938 0.51318 Eigenvalues --- 0.52336 0.53110 0.54578 0.55616 0.59944 Eigenvalues --- 0.62640 0.64385 1.22378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.72618743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19213646D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32227 0.00000 0.00000 0.00000 0.00000 3.32227 R2 3.23526 -0.00000 0.00000 -0.00000 -0.00000 3.23526 R3 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66434 -0.00000 0.00000 -0.00000 -0.00000 2.66434 R6 1.84054 -0.00000 0.00000 -0.00000 -0.00000 1.84054 R7 2.57117 0.00000 0.00000 0.00000 0.00000 2.57117 R8 2.73606 0.00000 0.00000 0.00000 0.00000 2.73606 R9 2.54553 0.00000 0.00000 0.00000 0.00000 2.54553 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R12 2.51010 -0.00000 0.00000 -0.00000 -0.00000 2.51010 R13 2.50085 0.00000 0.00000 0.00000 0.00000 2.50085 R14 2.56036 -0.00000 0.00000 -0.00000 -0.00000 2.56036 R15 2.20902 0.00000 0.00000 0.00000 0.00000 2.20902 R16 2.94563 0.00000 0.00000 0.00000 0.00000 2.94563 R17 2.92136 0.00000 0.00000 0.00000 0.00000 2.92136 R18 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R19 2.88143 -0.00000 0.00000 -0.00000 -0.00000 2.88143 R20 2.83613 0.00000 0.00000 0.00000 0.00000 2.83613 R21 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 R22 2.06744 0.00000 0.00000 0.00000 0.00000 2.06744 R23 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R24 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R25 2.63901 -0.00000 0.00000 -0.00000 -0.00000 2.63900 R26 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 R27 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R28 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R29 2.61699 0.00000 0.00000 0.00000 0.00000 2.61699 R30 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R31 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R32 2.60144 -0.00000 0.00000 -0.00000 -0.00000 2.60144 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62228 0.00000 0.00000 0.00000 0.00000 2.62228 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0.00000 0.00000 0.00322 D103 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D104 -3.13834 0.00000 0.00000 0.00000 0.00000 -3.13834 D105 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D106 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D107 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D108 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D109 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D110 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D111 3.13798 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D112 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D113 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D114 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D117 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D118 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D119 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D120 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D121 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D122 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D123 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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=-8.659069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746607 -1.477905 2.592278 2 9 0 -3.556022 -1.004194 1.737610 3 9 0 -6.957221 -0.992290 -1.487940 4 8 0 -0.810626 0.371691 -1.218289 5 7 0 -2.229925 1.998730 0.844745 6 7 0 1.594188 -1.032347 0.203019 7 7 0 -2.013619 2.780437 -0.247678 8 7 0 -3.903910 3.422281 0.833986 9 7 0 8.773168 0.633959 -1.723072 10 6 0 -1.520153 -0.155639 -0.119959 11 6 0 -0.846105 -1.513685 0.242124 12 6 0 -1.405503 0.829270 1.066073 13 6 0 -2.987122 -0.391639 -0.483161 14 6 0 -0.756127 -2.420103 -0.980692 15 6 0 0.509889 -1.324733 0.856967 16 6 0 -3.938740 -0.803624 0.449338 17 6 0 -3.445396 -0.192529 -1.787215 18 6 0 2.680151 -0.904138 1.040088 19 6 0 -5.274081 -1.011674 0.147033 20 6 0 -4.774825 -0.390313 -2.144626 21 6 0 -3.364490 2.387433 1.458077 22 6 0 2.403775 -1.108000 2.373187 23 6 0 -5.668999 -0.797415 -1.165867 24 6 0 3.987105 -0.576467 0.467417 25 6 0 -3.046205 3.614440 -0.197095 26 6 0 5.136758 -0.473481 1.266369 27 6 0 4.106737 -0.357570 -0.913698 28 6 0 6.365079 -0.162848 0.710483 29 6 0 5.331277 -0.046610 -1.480595 30 6 0 6.474071 0.053851 -0.672691 31 6 0 7.736690 0.372655 -1.249883 32 1 0 -1.491692 -1.979696 0.996028 33 1 0 -0.361444 1.143037 1.157820 34 1 0 -1.722334 0.377676 2.007355 35 1 0 -0.105152 -1.972236 -1.732641 36 1 0 -1.744352 -2.574600 -1.421598 37 1 0 -0.346207 -3.394241 -0.704968 38 1 0 -1.050104 1.313435 -1.284523 39 1 0 -2.722221 0.120828 -2.532728 40 1 0 -5.977302 -1.326197 0.907908 41 1 0 -5.120052 -0.233709 -3.159856 42 1 0 -3.741440 1.895112 2.344300 43 1 0 3.075755 -1.069055 3.218752 44 1 0 -3.171961 4.394601 -0.934589 45 1 0 5.072573 -0.640993 2.337430 46 1 0 3.218463 -0.435348 -1.531233 47 1 0 7.248002 -0.086445 1.336373 48 1 0 5.414640 0.121108 -2.549386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412197 0.000000 3 F 8.731150 4.687480 0.000000 4 O 4.512915 4.262346 6.301888 0.000000 5 N 4.899042 3.401954 6.060936 2.986264 0.000000 6 N 2.574000 5.374051 8.717084 3.126431 4.921695 7 N 5.815297 4.543546 6.341209 2.862050 1.360603 8 N 6.980740 4.531141 5.848289 4.804824 2.197462 9 N 9.354566 12.910027 15.815977 9.600662 11.380877 10 C 3.773966 2.883638 5.668604 1.409906 2.464901 11 C 2.839232 3.136831 6.372654 2.385101 3.822979 12 C 3.504845 2.904700 6.376726 2.404488 1.447859 13 C 4.957725 2.372908 4.139088 2.420790 2.837349 14 C 3.988993 4.151310 6.383535 2.802417 5.003038 15 C 1.758067 4.172518 7.833699 2.988027 4.307220 16 C 5.196088 1.358803 3.591639 3.734628 3.305992 17 C 6.197180 3.618760 3.614153 2.753912 3.634033 18 C 2.545013 6.275859 9.963817 4.348969 5.707333 19 C 6.515005 2.341307 2.346588 4.868288 4.337766 20 C 7.355769 4.115105 2.357216 4.141694 4.595692 21 C 5.755725 3.408512 5.745368 4.212881 1.347035 22 C 1.712027 5.994490 10.126695 5.041880 5.784383 23 C 7.466373 3.596889 1.342097 4.997334 4.867054 24 C 3.978498 7.661273 11.125404 5.172894 6.739843 25 C 6.935273 5.033366 6.179344 4.068915 2.088603 26 C 4.694713 8.721706 12.414497 6.500709 7.781878 27 C 4.983723 8.134214 11.097018 4.980468 6.985526 28 C 6.069411 10.009550 13.527924 7.449606 8.863664 29 C 6.297308 9.500415 12.324835 6.161716 8.170826 30 C 6.768318 10.369752 13.496616 7.312011 9.046807 31 C 8.188286 11.762065 14.759092 8.547375 10.313342 32 H 2.794600 2.400626 6.084167 3.300920 4.049167 33 H 3.186658 3.892568 7.420508 2.538234 2.078810 34 H 3.143404 2.311869 6.441890 3.352018 2.058429 35 H 4.435627 4.988813 6.926112 2.501249 5.189042 36 H 4.849620 3.965969 5.448129 3.097388 5.127128 37 H 3.967167 4.688435 7.077283 3.829025 5.918965 38 H 5.103855 4.558982 6.344430 0.973970 2.528911 39 H 6.391745 4.494072 4.501761 2.333426 3.895663 40 H 6.933331 2.579668 2.609946 5.839356 5.010186 41 H 8.309799 5.198558 2.597295 4.765222 5.419727 42 H 5.619725 2.967900 5.776193 4.858242 2.131685 43 H 2.446335 6.795473 11.082394 6.071823 6.572477 44 H 7.891786 6.036152 6.607041 4.673349 3.129482 45 H 4.413541 8.657040 12.628254 6.948431 7.907131 46 H 4.919384 7.543379 10.191007 4.121020 6.423001 47 H 6.766210 10.850354 14.511571 8.466267 9.717035 48 H 7.126295 10.005869 12.467128 6.370915 8.572338 6 7 8 9 10 6 N 0.000000 7 N 5.268464 0.000000 8 N 7.104288 2.270498 0.000000 9 N 7.617359 11.096798 13.229573 0.000000 10 C 3.251469 2.979994 4.403841 10.447292 0.000000 11 C 2.487618 4.476883 5.836457 10.050114 1.558760 12 C 3.634367 2.429567 3.608269 10.555701 1.545918 13 C 4.676511 3.326444 4.137797 11.869864 1.529579 14 C 2.975066 5.400390 6.880047 10.034236 2.540157 15 C 1.299555 4.943759 6.481998 8.875521 2.538156 16 C 5.543129 4.127641 4.243517 12.976079 2.567790 17 C 5.483040 3.641248 4.488628 12.246653 2.547089 18 C 1.377113 6.104581 7.881005 6.864813 4.421370 19 C 6.868528 5.016624 4.691399 14.266416 3.859541 20 C 6.818209 4.612628 4.915943 13.593196 3.840214 21 C 6.152931 2.211087 1.323395 12.669536 3.515536 22 C 2.317495 6.442223 7.917037 7.770645 4.745522 23 C 7.394790 5.196720 4.992072 14.523619 4.326514 24 C 2.450262 6.912948 8.853953 5.400905 5.554458 25 C 6.579207 1.328290 1.354884 12.284521 4.067958 26 C 3.740702 8.000513 9.853812 4.835976 6.807158 27 C 2.831128 6.910096 9.028408 4.838781 5.686184 28 C 4.875956 8.932165 10.877524 3.515109 7.928844 29 C 4.215692 7.966164 10.133073 3.516900 6.986079 30 C 5.075426 8.925008 11.014485 2.593391 8.016047 31 C 6.466474 10.093084 12.212547 1.168963 9.340502 32 H 3.324002 4.947533 5.918312 10.935815 2.138556 33 H 3.077083 2.717753 4.224794 9.591655 2.159140 34 H 4.030274 3.308063 3.925008 11.141694 2.202446 35 H 2.741884 5.332473 7.079474 9.252941 2.811227 36 H 4.020419 5.488808 6.761207 11.000181 2.756066 37 H 3.188748 6.412178 7.841594 10.021274 3.494127 38 H 3.835069 2.038506 4.132738 9.856505 1.932702 39 H 5.238846 3.577302 4.861146 11.535285 2.709771 40 H 7.609907 5.823282 5.181936 15.110945 4.721535 41 H 7.551673 5.216875 5.549417 13.994240 4.712360 42 H 6.451668 3.238444 2.153994 13.219283 3.900291 43 H 3.360214 7.261986 8.635678 7.731908 5.753580 44 H 7.311777 2.102172 2.146861 12.547918 4.908847 45 H 4.099760 8.282697 9.967336 5.639822 7.052543 46 H 2.449960 6.274031 8.438232 5.659944 4.952213 47 H 5.843359 9.823739 11.701654 3.493612 8.888545 48 H 4.847891 8.218815 10.448939 3.496501 7.353235 11 12 13 14 15 11 C 0.000000 12 C 2.545831 0.000000 13 C 2.523684 2.528293 0.000000 14 C 1.524785 3.894787 3.056067 0.000000 15 C 1.500818 2.890014 3.859494 2.485885 0.000000 16 C 3.179861 3.076361 1.394583 3.845390 4.497557 17 C 3.552461 3.653284 1.396501 3.583955 4.890589 18 C 3.666439 4.438237 5.890750 4.264940 2.218214 19 C 4.457357 4.381735 2.451891 4.864910 5.835779 20 C 4.732165 4.811268 2.440563 4.650239 6.149057 21 C 4.799951 2.533608 3.410873 5.988619 5.399289 22 C 3.907394 4.469023 6.142774 4.791148 2.435714 23 C 5.075016 5.079868 2.796999 5.177231 6.522927 24 C 4.928393 5.604882 7.041137 5.290961 3.578084 25 C 5.597412 3.470543 4.016714 6.501861 6.176754 26 C 6.158389 6.673714 8.310535 6.600358 4.722305 27 C 5.215666 5.976025 7.106994 5.282611 4.124073 28 C 7.351550 7.841727 9.430843 7.659429 5.971154 29 C 6.578762 7.255128 8.385087 6.552851 5.508500 30 C 7.541818 8.106310 9.473571 7.647945 6.309660 31 C 8.913402 9.442026 10.778319 8.944266 7.716645 32 H 1.096504 2.811161 2.635572 2.154632 2.110601 33 H 2.851591 1.094041 3.455754 4.174324 2.634317 34 H 2.731495 1.091023 2.897276 4.205895 3.033877 35 H 2.158467 4.167991 3.516425 1.090771 2.739271 36 H 2.168031 4.229616 2.681503 1.093095 3.440295 37 H 2.164110 4.700717 4.004903 1.092247 2.730458 38 H 3.219453 2.426113 2.702129 3.757399 3.738916 39 H 3.727096 3.897051 2.129207 3.568007 4.901654 40 H 5.177606 5.056916 3.427776 5.658985 6.487391 41 H 5.610564 5.725930 3.426226 5.345364 7.001531 42 H 4.941863 2.868185 3.713861 6.211984 5.536547 43 H 4.943581 5.321592 7.135933 5.843285 3.496723 44 H 6.457716 4.453606 4.811034 7.230392 7.033951 45 H 6.338978 6.763393 8.542634 6.938941 4.845344 46 H 4.563805 5.452185 6.293620 4.476574 3.718989 47 H 8.291500 8.706018 10.400078 8.653371 6.867704 48 H 7.047127 7.751606 8.667284 6.855430 6.144126 16 17 18 19 20 16 C 0.000000 17 C 2.370442 0.000000 18 C 6.645962 6.783978 0.000000 19 C 1.384849 2.785032 8.004931 0.000000 20 C 2.756540 1.390771 8.122998 2.426324 0.000000 21 C 3.395609 4.146646 6.895422 4.113308 4.762813 22 C 6.634858 7.236009 1.376624 7.994656 8.512227 23 C 2.367007 2.386707 8.636315 1.387651 1.386812 24 C 7.929121 7.776429 1.464052 9.276940 9.144881 25 C 4.553436 4.144978 7.398603 5.146143 4.776929 26 C 9.118180 9.113544 2.504314 10.484662 10.482428 27 C 8.172303 7.604274 2.480154 9.463232 8.966516 28 C 10.327027 10.123477 3.773174 11.683665 11.502211 29 C 9.498996 8.783239 3.757348 10.772842 10.133724 30 C 10.508132 9.984922 4.271438 11.824820 11.353481 31 C 11.856925 11.209246 5.695854 13.158568 12.566650 32 H 2.769488 3.841532 4.308485 3.995539 4.813400 33 H 4.133822 4.468526 3.668254 5.458798 5.721473 34 H 2.955562 4.206286 4.686206 4.243348 5.210227 35 H 4.563233 3.785177 4.072687 5.583340 4.947531 36 H 3.384095 2.949828 5.331658 4.166812 3.804950 37 H 4.577119 4.585541 4.290067 5.539538 5.541558 38 H 3.979000 2.873683 4.923032 5.029659 4.185222 39 H 3.350709 1.084880 6.557530 3.869842 2.150599 40 H 2.153858 3.867744 8.668743 1.082763 3.411714 41 H 3.840128 2.165713 8.884378 3.400657 1.083696 42 H 3.303480 4.638459 7.125560 3.953021 5.142131 43 H 7.546075 8.267612 2.220422 8.897107 9.531953 44 H 5.433668 4.673703 8.137764 5.900561 5.189293 45 H 9.208426 9.474682 2.734231 10.582461 10.822334 46 H 7.435311 6.673193 2.668564 8.675946 8.016916 47 H 11.244749 11.140773 4.649911 12.612420 12.520306 48 H 9.865759 8.898287 4.627406 11.081635 10.210318 21 22 23 24 25 21 C 0.000000 22 C 6.806494 0.000000 23 C 4.726425 8.819923 0.000000 24 C 7.988245 2.534052 9.795753 0.000000 25 C 2.084813 7.655722 5.223220 8.214179 0.000000 26 C 8.971778 3.016099 11.080844 1.403792 9.263569 27 C 8.305396 3.777147 9.788875 1.403463 8.213098 28 C 10.085997 4.398843 12.195999 2.425886 10.181545 29 C 9.496142 4.954638 11.030359 2.425344 9.232164 30 C 10.333589 5.214842 12.182857 2.807516 10.175443 31 C 11.602956 6.615055 13.456917 4.231943 11.308774 32 H 4.774168 4.222687 4.849895 5.680290 5.927429 33 H 3.264500 3.767058 6.110239 4.726863 3.892502 34 H 2.652830 4.400664 5.198687 5.989949 4.133870 35 H 6.309571 4.888706 5.714703 4.851288 6.497588 36 H 5.961472 5.810186 4.315859 6.356926 6.441928 37 H 6.871430 4.718510 5.940375 5.300182 7.527917 38 H 3.745893 5.583142 5.079760 5.658135 3.234431 39 H 4.634278 7.200962 3.375645 7.382557 4.214910 40 H 4.573895 8.510999 2.162222 10.002277 5.849979 41 H 5.592645 9.380134 2.143618 9.808919 5.280818 42 H 1.081602 6.839823 4.825605 8.328373 3.146130 43 H 7.518247 1.080766 9.786184 2.939906 8.430986 44 H 3.129000 8.503460 5.765910 8.827761 1.080908 45 H 9.007145 2.709585 11.299510 2.163181 9.510367 46 H 7.761401 4.044832 8.902335 2.146002 7.578046 47 H 10.897701 5.058171 13.176327 3.410082 11.046211 48 H 9.913078 5.899808 11.207358 3.409629 9.451061 26 27 28 29 30 26 C 0.000000 27 C 2.413933 0.000000 28 C 1.383573 2.788546 0.000000 29 C 2.786730 1.384762 2.425506 0.000000 30 C 2.413802 2.414875 1.404282 1.403132 0.000000 31 C 3.715793 3.717904 2.451758 2.452555 1.424428 32 H 6.802802 6.133576 8.069158 7.511550 8.388880 33 H 5.731941 5.148559 6.866699 6.386201 7.159704 34 H 6.951307 6.561342 8.208550 7.880307 8.629517 35 H 6.222375 4.584520 7.148890 5.772895 6.965249 36 H 7.680465 6.277613 8.724975 7.513903 8.660952 37 H 6.517662 5.393852 7.582002 6.636418 7.642418 38 H 6.926571 5.433487 7.819488 6.527647 7.653371 39 H 8.749280 7.034542 9.652870 8.123659 9.382750 40 H 11.152487 10.292926 12.398658 11.628682 12.626936 41 H 11.173679 9.497062 12.119933 10.587029 11.861381 42 H 9.251733 8.791076 10.442522 10.035651 10.809678 43 H 2.900731 4.318134 4.234652 5.311933 5.287041 44 H 9.878120 8.692699 10.697277 9.608721 10.580956 45 H 1.085979 3.403381 2.132171 3.872665 3.392320 46 H 3.392328 1.084633 3.873078 2.148875 3.402262 47 H 2.147568 3.873484 1.084956 3.407453 2.157544 48 H 3.871788 2.148306 3.407449 1.085078 2.156131 31 32 33 34 35 31 C 0.000000 32 H 9.784718 0.000000 33 H 8.483531 3.324921 0.000000 34 H 10.004137 2.575497 1.777501 0.000000 35 H 8.199150 3.060749 4.257391 4.703715 0.000000 36 H 9.930053 2.502531 4.731454 4.524835 1.773857 37 H 8.934185 2.491277 4.904804 4.845387 1.770965 38 H 8.837082 4.029966 2.543291 3.487693 3.448098 39 H 10.540300 4.287018 4.498702 4.655975 3.445302 40 H 13.986270 4.533821 6.139824 4.713462 6.470859 41 H 13.011975 5.786609 6.571309 6.214366 5.496239 42 H 12.123675 4.679032 3.660290 2.548123 6.693312 43 H 6.616007 5.160556 4.577677 5.155790 5.954007 44 H 11.630741 6.868934 4.780151 5.185763 7.111879 45 H 4.581902 6.832353 5.839759 6.878764 6.719116 46 H 4.598522 5.563957 4.747425 6.131402 3.667288 47 H 2.671762 8.948882 7.710200 9.007361 8.188036 48 H 2.672807 8.042435 6.939082 8.471488 5.959636 36 37 38 39 40 36 H 0.000000 37 H 1.772055 0.000000 38 H 3.951909 4.795161 0.000000 39 H 3.075089 4.619725 2.403394 0.000000 40 H 4.990288 6.211877 6.004307 4.952516 0.000000 41 H 4.460567 6.229369 4.740781 2.503713 4.298269 42 H 6.176461 6.985907 4.555217 5.288884 4.176019 43 H 6.858057 5.701920 6.555796 8.252991 9.346869 44 H 7.130568 8.288768 3.757435 4.584915 6.632666 45 H 8.021196 6.797038 7.377364 9.222668 11.163009 46 H 5.405363 4.705808 4.619499 6.050128 9.555371 47 H 9.729325 8.531154 8.814041 10.696647 13.290194 48 H 7.732394 6.996207 6.694358 8.136878 11.992661 41 42 43 44 45 41 H 0.000000 42 H 6.060378 0.000000 43 H 10.419006 7.484991 0.000000 44 H 5.492551 4.162075 9.280933 0.000000 45 H 11.587736 9.171624 2.224241 10.199787 0.000000 46 H 8.498465 8.300063 4.794195 8.032553 4.294946 47 H 13.160795 11.212062 4.681508 11.567743 2.458075 48 H 10.558329 10.532286 6.337057 9.726255 4.957699 46 47 48 46 H 0.000000 47 H 4.958032 0.000000 48 H 2.483843 4.301560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932360 0.0608562 0.0595588 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6281742036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2622 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3119 590. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990382 A.U. after 4 cycles NFock= 4 Conv=0.41D-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 -0.000000976 -0.000005060 -0.000002249 2 9 -0.000000680 -0.000003252 -0.000003194 3 9 0.000000764 0.000002559 -0.000004385 4 8 0.000000477 0.000002151 0.000000572 5 7 -0.000000775 -0.000001651 0.000002902 6 7 -0.000000335 -0.000000572 -0.000000959 7 7 0.000000533 0.000000608 0.000004797 8 7 -0.000000263 -0.000001423 0.000005357 9 7 0.000000586 0.000003262 0.000004982 10 6 0.000000180 0.000000142 -0.000000597 11 6 -0.000000031 -0.000000436 -0.000002726 12 6 -0.000000449 -0.000002038 0.000001125 13 6 0.000000288 0.000000730 -0.000001364 14 6 0.000000461 0.000001737 -0.000004455 15 6 -0.000000346 -0.000001303 -0.000002114 16 6 -0.000000482 -0.000001041 -0.000002728 17 6 0.000000726 0.000003195 -0.000001674 18 6 -0.000000394 -0.000002009 -0.000000395 19 6 0.000000006 -0.000000348 -0.000003976 20 6 0.000000528 0.000003707 -0.000002441 21 6 -0.000000579 -0.000002906 0.000003124 22 6 -0.000001074 -0.000004106 -0.000000665 23 6 0.000000485 0.000001904 -0.000003229 24 6 -0.000000201 -0.000000838 0.000000709 25 6 -0.000000352 -0.000000211 0.000005175 26 6 -0.000000314 -0.000002214 0.000001482 27 6 0.000000442 0.000001750 0.000001108 28 6 -0.000000211 -0.000001158 0.000002224 29 6 0.000000822 0.000002807 0.000002447 30 6 0.000000305 0.000001325 0.000002939 31 6 0.000000267 0.000002346 0.000004148 32 1 -0.000000361 -0.000001894 -0.000004041 33 1 -0.000000577 -0.000002168 0.000002162 34 1 -0.000000836 -0.000003695 0.000000137 35 1 0.000000739 0.000003121 -0.000003438 36 1 0.000000586 0.000002509 -0.000005203 37 1 0.000000339 0.000001242 -0.000006128 38 1 0.000000495 0.000002340 0.000002161 39 1 0.000001118 0.000004571 -0.000000762 40 1 -0.000000245 -0.000001781 -0.000004709 41 1 0.000001290 0.000005639 -0.000002325 42 1 -0.000000986 -0.000004345 0.000002074 43 1 -0.000001229 -0.000005813 -0.000000407 44 1 0.000000273 0.000001659 0.000006922 45 1 -0.000000967 -0.000004214 0.000001182 46 1 0.000000585 0.000002809 0.000000734 47 1 -0.000000621 -0.000002342 0.000002992 48 1 0.000000990 0.000004706 0.000002710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006922 RMS 0.000002447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000078 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 27 DE= 2.91D-11 DEPred=-8.66D-12 R=-3.36D+00 Trust test=-3.36D+00 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 -1 0 Eigenvalues --- 0.00119 0.00263 0.00311 0.00481 0.00513 Eigenvalues --- 0.00806 0.00991 0.01309 0.01513 0.01549 Eigenvalues --- 0.01555 0.01802 0.01880 0.02029 0.02041 Eigenvalues --- 0.02114 0.02121 0.02130 0.02155 0.02171 Eigenvalues --- 0.02172 0.02203 0.02207 0.02212 0.02235 Eigenvalues --- 0.02247 0.02258 0.02267 0.02274 0.02376 Eigenvalues --- 0.02458 0.02475 0.03015 0.03109 0.03931 Eigenvalues --- 0.04850 0.05054 0.05320 0.05525 0.05635 Eigenvalues --- 0.05687 0.05873 0.05988 0.06502 0.06531 Eigenvalues --- 0.07186 0.08277 0.08342 0.09413 0.12220 Eigenvalues --- 0.14502 0.15718 0.15938 0.15997 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16010 0.16015 Eigenvalues --- 0.16020 0.16055 0.16209 0.16569 0.17077 Eigenvalues --- 0.17227 0.19032 0.19933 0.21272 0.22001 Eigenvalues --- 0.22536 0.22847 0.23451 0.23880 0.24186 Eigenvalues --- 0.24216 0.24360 0.24695 0.24961 0.25002 Eigenvalues --- 0.25034 0.25542 0.26073 0.26236 0.27128 Eigenvalues --- 0.27934 0.28414 0.29790 0.30577 0.32016 Eigenvalues --- 0.32609 0.33266 0.33724 0.34317 0.34379 Eigenvalues --- 0.34485 0.34557 0.34665 0.34920 0.35330 Eigenvalues --- 0.35369 0.35391 0.35429 0.35526 0.35579 Eigenvalues --- 0.35696 0.35858 0.35955 0.36338 0.36572 Eigenvalues --- 0.37053 0.41443 0.41922 0.42258 0.42423 Eigenvalues --- 0.43050 0.43511 0.44972 0.45274 0.46124 Eigenvalues --- 0.46547 0.46789 0.47062 0.47299 0.47494 Eigenvalues --- 0.47999 0.48647 0.49651 0.50958 0.51222 Eigenvalues --- 0.52347 0.53117 0.54553 0.55526 0.59860 Eigenvalues --- 0.62719 0.64395 1.22383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-7.86933416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19498708D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32227 0.00000 0.00000 -0.00000 -0.00000 3.32227 R2 3.23526 0.00000 0.00000 0.00000 0.00000 3.23526 R3 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66434 0.00000 0.00000 0.00000 0.00000 2.66434 R6 1.84054 0.00000 0.00000 0.00000 0.00000 1.84054 R7 2.57117 -0.00000 0.00000 -0.00000 -0.00000 2.57117 R8 2.73606 -0.00000 0.00000 -0.00000 -0.00000 2.73606 R9 2.54553 -0.00000 0.00000 -0.00000 -0.00000 2.54553 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R12 2.51010 0.00000 0.00000 0.00000 0.00000 2.51010 R13 2.50085 -0.00000 0.00000 -0.00000 -0.00000 2.50085 R14 2.56036 0.00000 0.00000 0.00000 0.00000 2.56036 R15 2.20902 -0.00000 0.00000 -0.00000 -0.00000 2.20902 R16 2.94563 -0.00000 0.00000 -0.00000 -0.00000 2.94563 R17 2.92136 -0.00000 0.00000 -0.00000 -0.00000 2.92136 R18 2.89048 0.00000 0.00000 0.00000 0.00000 2.89049 R19 2.88143 0.00000 0.00000 0.00000 0.00000 2.88143 R20 2.83613 -0.00000 0.00000 -0.00000 -0.00000 2.83613 R21 2.07209 -0.00000 0.00000 -0.00000 -0.00000 2.07209 R22 2.06744 -0.00000 0.00000 -0.00000 -0.00000 2.06744 R23 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R24 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R25 2.63900 0.00000 0.00000 0.00000 0.00000 2.63901 R26 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R27 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R28 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 R29 2.61699 -0.00000 0.00000 -0.00000 -0.00000 2.61699 R30 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R31 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R32 2.60144 0.00000 0.00000 0.00000 0.00000 2.60144 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62228 -0.00000 0.00000 -0.00000 -0.00000 2.62228 R35 2.04613 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62070 -0.00000 0.00000 -0.00000 -0.00000 2.62069 R37 2.04789 0.00000 0.00000 0.00000 0.00000 2.04789 R38 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R39 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R40 2.65278 0.00000 0.00000 0.00000 0.00000 2.65278 R41 2.65216 0.00000 0.00000 0.00000 0.00000 2.65216 R42 2.04262 0.00000 0.00000 0.00000 0.00000 2.04262 R43 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R44 2.05220 0.00000 0.00000 0.00000 0.00000 2.05220 R45 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R46 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R47 2.65371 -0.00000 0.00000 -0.00000 -0.00000 2.65371 R48 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R49 2.65153 -0.00000 0.00000 -0.00000 -0.00000 2.65153 R50 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R51 2.69178 -0.00000 0.00000 -0.00000 -0.00000 2.69178 A1 1.55599 0.00000 0.00000 0.00000 0.00000 1.55599 A2 1.86595 0.00000 0.00000 0.00000 0.00000 1.86595 A3 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A4 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A5 2.26929 -0.00000 0.00000 -0.00000 -0.00000 2.26929 A6 1.95307 0.00000 0.00000 0.00000 0.00000 1.95307 A7 1.77887 -0.00000 0.00000 -0.00000 -0.00000 1.77887 A8 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A9 1.86418 -0.00000 0.00000 0.00000 0.00000 1.86418 A10 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A11 1.93411 0.00000 0.00000 0.00000 0.00000 1.93411 A12 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A13 1.91289 -0.00000 0.00000 -0.00000 -0.00000 1.91289 A14 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A15 1.93600 -0.00000 0.00000 -0.00000 -0.00000 1.93600 A16 1.95646 0.00000 0.00000 0.00000 0.00000 1.95646 A17 1.84979 0.00000 0.00000 0.00000 0.00000 1.84979 A18 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A19 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A20 1.87946 -0.00000 0.00000 0.00000 0.00000 1.87946 A21 1.93381 0.00000 0.00000 -0.00000 -0.00000 1.93381 A22 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90135 A23 1.87639 -0.00000 0.00000 -0.00000 -0.00000 1.87639 A24 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A25 1.95698 -0.00000 0.00000 0.00000 0.00000 1.95698 A26 1.90021 0.00000 0.00000 0.00000 0.00000 1.90021 A27 2.14271 -0.00000 0.00000 -0.00000 -0.00000 2.14271 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.02928 -0.00000 0.00000 -0.00000 -0.00000 2.02928 A30 1.92195 0.00000 0.00000 0.00000 0.00000 1.92195 A31 1.93280 0.00000 0.00000 0.00000 0.00000 1.93280 A32 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A33 1.89602 -0.00000 0.00000 -0.00000 -0.00000 1.89602 A34 1.89256 -0.00000 0.00000 -0.00000 -0.00000 1.89256 A35 1.89132 -0.00000 0.00000 -0.00000 -0.00000 1.89132 A36 1.98663 0.00000 0.00000 -0.00000 -0.00000 1.98663 A37 2.11187 0.00000 0.00000 0.00000 0.00000 2.11187 A38 2.18465 -0.00000 0.00000 -0.00000 -0.00000 2.18465 A39 2.07757 -0.00000 0.00000 -0.00000 -0.00000 2.07757 A40 2.04472 0.00000 0.00000 0.00000 0.00000 2.04472 A41 2.16083 0.00000 0.00000 0.00000 0.00000 2.16083 A42 2.13339 -0.00000 0.00000 -0.00000 -0.00000 2.13339 A43 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 A44 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A45 2.00041 -0.00000 0.00000 -0.00000 -0.00000 2.00041 A46 2.07949 0.00000 0.00000 0.00000 0.00000 2.07949 A47 2.20328 0.00000 0.00000 -0.00000 -0.00000 2.20328 A48 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 A49 2.11354 -0.00000 0.00000 -0.00000 -0.00000 2.11354 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12318 -0.00000 0.00000 -0.00000 -0.00000 2.12318 A53 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A54 1.93289 0.00000 0.00000 -0.00000 -0.00000 1.93289 A55 2.13562 -0.00000 0.00000 0.00000 0.00000 2.13562 A56 2.21464 -0.00000 0.00000 -0.00000 -0.00000 2.21464 A57 1.92864 -0.00000 0.00000 -0.00000 -0.00000 1.92864 A58 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A59 2.24910 0.00000 0.00000 -0.00000 -0.00000 2.24910 A60 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 A61 2.08535 -0.00000 0.00000 -0.00000 -0.00000 2.08535 A62 2.12889 0.00000 0.00000 0.00000 0.00000 2.12889 A63 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A64 2.08970 0.00000 0.00000 0.00000 0.00000 2.08970 A65 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 A66 2.01756 -0.00000 0.00000 0.00000 0.00000 2.01756 A67 2.11489 0.00000 0.00000 -0.00000 -0.00000 2.11489 A68 2.15070 -0.00000 0.00000 -0.00000 -0.00000 2.15070 A69 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A70 2.09624 0.00000 0.00000 -0.00000 -0.00000 2.09624 A71 2.07528 0.00000 0.00000 0.00000 0.00000 2.07529 A72 2.10978 -0.00000 0.00000 -0.00000 -0.00000 2.10978 A73 2.07064 0.00000 0.00000 -0.00000 -0.00000 2.07064 A74 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A75 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A76 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A77 2.08769 0.00000 0.00000 0.00000 0.00000 2.08769 A78 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A79 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A80 2.08691 -0.00000 0.00000 0.00000 0.00000 2.08691 A81 2.08618 0.00000 0.00000 0.00000 0.00000 2.08618 A82 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A83 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A84 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 A85 3.14191 -0.00000 0.00000 -0.00000 -0.00000 3.14191 D1 0.00752 0.00000 0.00000 0.00001 0.00001 0.00752 D2 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12562 D3 -0.00681 -0.00000 0.00000 -0.00001 -0.00001 -0.00682 D4 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D5 -2.86238 -0.00000 0.00000 -0.00000 -0.00000 -2.86238 D6 -0.78726 0.00000 0.00000 0.00000 0.00000 -0.78726 D7 1.33819 -0.00000 0.00000 -0.00000 -0.00000 1.33819 D8 3.00435 -0.00000 0.00000 -0.00000 -0.00000 3.00435 D9 0.01720 -0.00000 0.00000 -0.00001 -0.00001 0.01719 D10 -1.03494 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00048 D121 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D122 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D123 3.14114 0.00000 0.00000 0.00000 0.00000 3.14115 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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=-8.310603D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746608 -1.477909 2.592277 2 9 0 -3.556020 -1.004197 1.737609 3 9 0 -6.957222 -0.992291 -1.487937 4 8 0 -0.810626 0.371693 -1.218289 5 7 0 -2.229927 1.998730 0.844745 6 7 0 1.594188 -1.032348 0.203018 7 7 0 -2.013618 2.780439 -0.247676 8 7 0 -3.903912 3.422280 0.833987 9 7 0 8.773169 0.633957 -1.723071 10 6 0 -1.520153 -0.155638 -0.119959 11 6 0 -0.846105 -1.513684 0.242123 12 6 0 -1.405504 0.829271 1.066073 13 6 0 -2.987122 -0.391639 -0.483161 14 6 0 -0.756126 -2.420102 -0.980693 15 6 0 0.509889 -1.324732 0.856967 16 6 0 -3.938740 -0.803625 0.449338 17 6 0 -3.445397 -0.192527 -1.787215 18 6 0 2.680152 -0.904138 1.040088 19 6 0 -5.274080 -1.011675 0.147034 20 6 0 -4.774827 -0.390312 -2.144625 21 6 0 -3.364492 2.387432 1.458077 22 6 0 2.403775 -1.107997 2.373187 23 6 0 -5.668999 -0.797415 -1.165866 24 6 0 3.987106 -0.576468 0.467417 25 6 0 -3.046209 3.614437 -0.197097 26 6 0 5.136759 -0.473480 1.266370 27 6 0 4.106738 -0.357573 -0.913699 28 6 0 6.365079 -0.162848 0.710483 29 6 0 5.331278 -0.046613 -1.480594 30 6 0 6.474072 0.053849 -0.672691 31 6 0 7.736691 0.372653 -1.249883 32 1 0 -1.491691 -1.979695 0.996027 33 1 0 -0.361445 1.143038 1.157820 34 1 0 -1.722334 0.377676 2.007355 35 1 0 -0.105151 -1.972234 -1.732642 36 1 0 -1.744352 -2.574598 -1.421599 37 1 0 -0.346206 -3.394239 -0.704969 38 1 0 -1.050104 1.313437 -1.284524 39 1 0 -2.722222 0.120832 -2.532729 40 1 0 -5.977300 -1.326200 0.907909 41 1 0 -5.120054 -0.233706 -3.159855 42 1 0 -3.741441 1.895110 2.344300 43 1 0 3.075754 -1.069050 3.218753 44 1 0 -3.171965 4.394598 -0.934590 45 1 0 5.072573 -0.640992 2.337431 46 1 0 3.218465 -0.435351 -1.531233 47 1 0 7.248003 -0.086444 1.336374 48 1 0 5.414642 0.121104 -2.549386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412195 0.000000 3 F 8.731149 4.687479 0.000000 4 O 4.512917 4.262346 6.301889 0.000000 5 N 4.899045 3.401955 6.060935 2.986264 0.000000 6 N 2.574000 5.374049 8.717084 3.126432 4.921697 7 N 5.815299 4.543547 6.341211 2.862051 1.360603 8 N 6.980743 4.531143 5.848288 4.804824 2.197461 9 N 9.354565 12.910025 15.815978 9.600663 11.380879 10 C 3.773967 2.883637 5.668604 1.409906 2.464901 11 C 2.839232 3.136829 6.372653 2.385101 3.822979 12 C 3.504848 2.904700 6.376725 2.404488 1.447859 13 C 4.957726 2.372908 4.139088 2.420790 2.837348 14 C 3.988992 4.151308 6.383535 2.802417 5.003038 15 C 1.758067 4.172515 7.833698 2.988027 4.307220 16 C 5.196088 1.358803 3.591638 3.734628 3.305992 17 C 6.197182 3.618760 3.614153 2.753913 3.634032 18 C 2.545013 6.275857 9.963817 4.348970 5.707335 19 C 6.515004 2.341307 2.346587 4.868289 4.337766 20 C 7.355770 4.115105 2.357216 4.141695 4.595690 21 C 5.755728 3.408513 5.745366 4.212881 1.347035 22 C 1.712027 5.994488 10.126694 5.041880 5.784382 23 C 7.466373 3.596888 1.342097 4.997334 4.867053 24 C 3.978499 7.661272 11.125404 5.172895 6.739845 25 C 6.935276 5.033366 6.179339 4.068913 2.088602 26 C 4.694713 8.721704 12.414497 6.500710 7.781879 27 C 4.983723 8.134213 11.097019 4.980470 6.985529 28 C 6.069411 10.009549 13.527924 7.449607 8.863666 29 C 6.297308 9.500414 12.324836 6.161718 8.170829 30 C 6.768319 10.369751 13.496617 7.312012 9.046809 31 C 8.188286 11.762063 14.759093 8.547376 10.313344 32 H 2.794600 2.400623 6.084165 3.300920 4.049166 33 H 3.186661 3.892567 7.420508 2.538234 2.078809 34 H 3.143407 2.311869 6.441888 3.352018 2.058428 35 H 4.435626 4.988811 6.926113 2.501250 5.189042 36 H 4.849619 3.965967 5.448129 3.097388 5.127127 37 H 3.967165 4.688432 7.077282 3.829025 5.918964 38 H 5.103858 4.558983 6.344431 0.973970 2.528911 39 H 6.391748 4.494073 4.501761 2.333427 3.895662 40 H 6.933329 2.579668 2.609946 5.839356 5.010185 41 H 8.309800 5.198558 2.597295 4.765224 5.419726 42 H 5.619727 2.967901 5.776190 4.858242 2.131684 43 H 2.446336 6.795470 11.082392 6.071823 6.572476 44 H 7.891790 6.036152 6.607037 4.673347 3.129481 45 H 4.413541 8.657038 12.628254 6.948432 7.907132 46 H 4.919384 7.543378 10.191008 4.121023 6.423005 47 H 6.766210 10.850353 14.511571 8.466268 9.717036 48 H 7.126295 10.005868 12.467130 6.370917 8.572341 6 7 8 9 10 6 N 0.000000 7 N 5.268466 0.000000 8 N 7.104290 2.270499 0.000000 9 N 7.617359 11.096799 13.229576 0.000000 10 C 3.251470 2.979995 4.403841 10.447292 0.000000 11 C 2.487618 4.476883 5.836457 10.050113 1.558760 12 C 3.634369 2.429567 3.608269 10.555702 1.545917 13 C 4.676511 3.326446 4.137796 11.869864 1.529579 14 C 2.975065 5.400391 6.880047 10.034235 2.540156 15 C 1.299555 4.943759 6.481997 8.875521 2.538156 16 C 5.543129 4.127643 4.243518 12.976079 2.567790 17 C 5.483041 3.641249 4.488626 12.246654 2.547090 18 C 1.377113 6.104581 7.881006 6.864813 4.421371 19 C 6.868527 5.016626 4.691399 14.266415 3.859541 20 C 6.818210 4.612629 4.915941 13.593198 3.840215 21 C 6.152932 2.211087 1.323395 12.669538 3.515535 22 C 2.317496 6.442221 7.917036 7.770645 4.745521 23 C 7.394790 5.196722 4.992071 14.523620 4.326514 24 C 2.450263 6.912949 8.853955 5.400905 5.554458 25 C 6.579209 1.328290 1.354885 12.284525 4.067956 26 C 3.740703 8.000513 9.853813 4.835975 6.807158 27 C 2.831128 6.910099 9.028411 4.838780 5.686186 28 C 4.875957 8.932165 10.877526 3.515108 7.928844 29 C 4.215693 7.966167 10.133076 3.516900 6.986081 30 C 5.075426 8.925010 11.014488 2.593390 8.016048 31 C 6.466474 10.093086 12.212550 1.168963 9.340502 32 H 3.324001 4.947533 5.918311 10.935815 2.138556 33 H 3.077085 2.717752 4.224794 9.591657 2.159140 34 H 4.030275 3.308062 3.925007 11.141694 2.202445 35 H 2.741883 5.332473 7.079474 9.252940 2.811227 36 H 4.020419 5.488809 6.761207 11.000180 2.756066 37 H 3.188747 6.412178 7.841594 10.021273 3.494127 38 H 3.835071 2.038506 4.132738 9.856506 1.932703 39 H 5.238848 3.577303 4.861144 11.535288 2.709772 40 H 7.609905 5.823284 5.181937 15.110944 4.721535 41 H 7.551675 5.216876 5.549415 13.994243 4.712361 42 H 6.451669 3.238444 2.153994 13.219285 3.900290 43 H 3.360214 7.261983 8.635675 7.731908 5.753580 44 H 7.311779 2.102172 2.146861 12.547922 4.908845 45 H 4.099760 8.282697 9.967336 5.639821 7.052543 46 H 2.449961 6.274035 8.438236 5.659944 4.952215 47 H 5.843359 9.823739 11.701655 3.493611 8.888546 48 H 4.847891 8.218819 10.448944 3.496501 7.353236 11 12 13 14 15 11 C 0.000000 12 C 2.545831 0.000000 13 C 2.523684 2.528293 0.000000 14 C 1.524785 3.894786 3.056067 0.000000 15 C 1.500818 2.890014 3.859494 2.485885 0.000000 16 C 3.179860 3.076361 1.394584 3.845389 4.497556 17 C 3.552462 3.653284 1.396502 3.583956 4.890590 18 C 3.666439 4.438238 5.890750 4.264940 2.218214 19 C 4.457356 4.381735 2.451890 4.864909 5.835778 20 C 4.732166 4.811268 2.440564 4.650241 6.149058 21 C 4.799950 2.533608 3.410872 5.988618 5.399289 22 C 3.907394 4.469022 6.142774 4.791149 2.435714 23 C 5.075016 5.079867 2.796999 5.177231 6.522926 24 C 4.928393 5.604884 7.041138 5.290960 3.578084 25 C 5.597410 3.470542 4.016711 6.501858 6.176753 26 C 6.158390 6.673715 8.310536 6.600358 4.722305 27 C 5.215666 5.976027 7.106995 5.282610 4.124074 28 C 7.351551 7.841728 9.430844 7.659429 5.971155 29 C 6.578762 7.255130 8.385088 6.552850 5.508501 30 C 7.541819 8.106311 9.473572 7.647945 6.309661 31 C 8.913402 9.442027 10.778320 8.944266 7.716645 32 H 1.096504 2.811161 2.635571 2.154632 2.110601 33 H 2.851591 1.094041 3.455754 4.174324 2.634317 34 H 2.731495 1.091023 2.897275 4.205895 3.033877 35 H 2.158467 4.167991 3.516425 1.090771 2.739271 36 H 2.168031 4.229616 2.681503 1.093095 3.440294 37 H 2.164110 4.700717 4.004903 1.092247 2.730458 38 H 3.219453 2.426114 2.702130 3.757399 3.738916 39 H 3.727098 3.897051 2.129207 3.568009 4.901656 40 H 5.177604 5.056915 3.427775 5.658983 6.487389 41 H 5.610565 5.725929 3.426226 5.345366 7.001532 42 H 4.941862 2.868185 3.713860 6.211984 5.536547 43 H 4.943582 5.321590 7.135932 5.843286 3.496723 44 H 6.457714 4.453605 4.811031 7.230390 7.033951 45 H 6.338978 6.763394 8.542634 6.938942 4.845344 46 H 4.563805 5.452188 6.293622 4.476573 3.718990 47 H 8.291500 8.706019 10.400079 8.653371 6.867705 48 H 7.047128 7.751608 8.667286 6.855429 6.144126 16 17 18 19 20 16 C 0.000000 17 C 2.370442 0.000000 18 C 6.645962 6.783979 0.000000 19 C 1.384849 2.785032 8.004930 0.000000 20 C 2.756541 1.390771 8.122999 2.426324 0.000000 21 C 3.395609 4.146644 6.895423 4.113307 4.762811 22 C 6.634857 7.236010 1.376625 7.994654 8.512228 23 C 2.367006 2.386707 8.636315 1.387650 1.386812 24 C 7.929121 7.776430 1.464052 9.276940 9.144883 25 C 4.553434 4.144973 7.398604 5.146139 4.776923 26 C 9.118180 9.113545 2.504314 10.484662 10.482430 27 C 8.172304 7.604276 2.480155 9.463232 8.966518 28 C 10.327027 10.123479 3.773174 11.683665 11.502213 29 C 9.498997 8.783242 3.757348 10.772843 10.133727 30 C 10.508133 9.984925 4.271438 11.824820 11.353483 31 C 11.856925 11.209248 5.695854 13.158568 12.566653 32 H 2.769486 3.841532 4.308485 3.995537 4.813400 33 H 4.133822 4.468526 3.668256 5.458797 5.721473 34 H 2.955561 4.206285 4.686207 4.243346 5.210226 35 H 4.563232 3.785179 4.072686 5.583340 4.947533 36 H 3.384094 2.949829 5.331657 4.166812 3.804951 37 H 4.577117 4.585543 4.290067 5.539536 5.541559 38 H 3.979001 2.873683 4.923034 5.029660 4.185224 39 H 3.350710 1.084881 6.557532 3.869842 2.150599 40 H 2.153857 3.867743 8.668741 1.082763 3.411714 41 H 3.840128 2.165713 8.884380 3.400657 1.083696 42 H 3.303480 4.638458 7.125560 3.953020 5.142129 43 H 7.546074 8.267612 2.220423 8.897105 9.531953 44 H 5.433666 4.673698 8.137765 5.900558 5.189288 45 H 9.208425 9.474683 2.734232 10.582460 10.822335 46 H 7.435312 6.673196 2.668565 8.675946 8.016919 47 H 11.244749 11.140774 4.649911 12.612420 12.520308 48 H 9.865760 8.898290 4.627406 11.081636 10.210321 21 22 23 24 25 21 C 0.000000 22 C 6.806493 0.000000 23 C 4.726424 8.819922 0.000000 24 C 7.988247 2.534052 9.795754 0.000000 25 C 2.084813 7.655721 5.223215 8.214181 0.000000 26 C 8.971780 3.016100 11.080844 1.403793 9.263572 27 C 8.305399 3.777147 9.788876 1.403463 8.213101 28 C 10.085999 4.398844 12.196000 2.425886 10.181549 29 C 9.496145 4.954639 11.030361 2.425344 9.232169 30 C 10.333591 5.214842 12.182858 2.807516 10.175447 31 C 11.602958 6.615055 13.456918 4.231943 11.308778 32 H 4.774167 4.222687 4.849893 5.680290 5.927427 33 H 3.264500 3.767057 6.110238 4.726865 3.892502 34 H 2.652829 4.400663 5.198685 5.989950 4.133869 35 H 6.309570 4.888706 5.714704 4.851287 6.497585 36 H 5.961470 5.810187 4.315859 6.356926 6.441925 37 H 6.871429 4.718511 5.940374 5.300181 7.527914 38 H 3.745893 5.583141 5.079761 5.658137 3.234429 39 H 4.634276 7.200963 3.375646 7.382559 4.214904 40 H 4.573895 8.510997 2.162222 10.002276 5.849976 41 H 5.592643 9.380135 2.143618 9.808922 5.280812 42 H 1.081602 6.839822 4.825603 8.328375 3.146129 43 H 7.518245 1.080766 9.786183 2.939906 8.430985 44 H 3.129000 8.503459 5.765906 8.827764 1.080908 45 H 9.007145 2.709586 11.299510 2.163181 9.510369 46 H 7.761404 4.044833 8.902337 2.146002 7.578050 47 H 10.897702 5.058171 13.176328 3.410082 11.046214 48 H 9.913082 5.899808 11.207360 3.409629 9.451066 26 27 28 29 30 26 C 0.000000 27 C 2.413933 0.000000 28 C 1.383573 2.788546 0.000000 29 C 2.786730 1.384762 2.425506 0.000000 30 C 2.413801 2.414875 1.404282 1.403131 0.000000 31 C 3.715792 3.717903 2.451757 2.452554 1.424428 32 H 6.802803 6.133576 8.069159 7.511550 8.388880 33 H 5.731942 5.148562 6.866701 6.386204 7.159706 34 H 6.951308 6.561344 8.208551 7.880309 8.629518 35 H 6.222375 4.584519 7.148890 5.772894 6.965248 36 H 7.680466 6.277613 8.724975 7.513902 8.660951 37 H 6.517662 5.393851 7.582002 6.636417 7.642418 38 H 6.926572 5.433489 7.819489 6.527650 7.653373 39 H 8.749282 7.034546 9.652873 8.123663 9.382753 40 H 11.152486 10.292926 12.398657 11.628682 12.626935 41 H 11.173682 9.497066 12.119935 10.587033 11.861384 42 H 9.251734 8.791078 10.442524 10.035653 10.809680 43 H 2.900732 4.318135 4.234652 5.311933 5.287041 44 H 9.878122 8.692703 10.697280 9.608726 10.580960 45 H 1.085980 3.403381 2.132171 3.872664 3.392320 46 H 3.392328 1.084633 3.873078 2.148875 3.402262 47 H 2.147568 3.873484 1.084956 3.407452 2.157543 48 H 3.871788 2.148305 3.407449 1.085078 2.156130 31 32 33 34 35 31 C 0.000000 32 H 9.784718 0.000000 33 H 8.483533 3.324921 0.000000 34 H 10.004138 2.575496 1.777501 0.000000 35 H 8.199149 3.060749 4.257392 4.703715 0.000000 36 H 9.930053 2.502531 4.731454 4.524835 1.773857 37 H 8.934184 2.491276 4.904804 4.845387 1.770965 38 H 8.837083 4.029967 2.543291 3.487693 3.448098 39 H 10.540303 4.287020 4.498703 4.655975 3.445305 40 H 13.986269 4.533818 6.139823 4.713460 6.470858 41 H 13.011978 5.786609 6.571309 6.214366 5.496241 42 H 12.123677 4.679031 3.660290 2.548123 6.693311 43 H 6.616007 5.160557 4.577676 5.155788 5.954008 44 H 11.630745 6.868932 4.780151 5.185762 7.111877 45 H 4.581901 6.832354 5.839760 6.878764 6.719116 46 H 4.598521 5.563957 4.747428 6.131404 3.667287 47 H 2.671762 8.948882 7.710201 9.007362 8.188036 48 H 2.672807 8.042435 6.939086 8.471490 5.959635 36 37 38 39 40 36 H 0.000000 37 H 1.772055 0.000000 38 H 3.951909 4.795161 0.000000 39 H 3.075091 4.619728 2.403394 0.000000 40 H 4.990286 6.211874 6.004307 4.952516 0.000000 41 H 4.460569 6.229370 4.740782 2.503714 4.298268 42 H 6.176460 6.985906 4.555217 5.288883 4.176018 43 H 6.858058 5.701922 6.555795 8.252993 9.346867 44 H 7.130565 8.288765 3.757433 4.584909 6.632664 45 H 8.021197 6.797039 7.377365 9.222671 11.163007 46 H 5.405362 4.705806 4.619502 6.050132 9.555371 47 H 9.729325 8.531155 8.814042 10.696649 13.290192 48 H 7.732393 6.996206 6.694361 8.136882 11.992661 41 42 43 44 45 41 H 0.000000 42 H 6.060376 0.000000 43 H 10.419007 7.484989 0.000000 44 H 5.492545 4.162074 9.280932 0.000000 45 H 11.587738 9.171625 2.224241 10.199789 0.000000 46 H 8.498468 8.300066 4.794195 8.032558 4.294946 47 H 13.160797 11.212062 4.681509 11.567746 2.458075 48 H 10.558333 10.532289 6.337057 9.726260 4.957699 46 47 48 46 H 0.000000 47 H 4.958032 0.000000 48 H 2.483842 4.301560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932361 0.0608561 0.0595588 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6281568359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3295. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 3394 3192. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 364 248. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990382 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 -0.000001155 -0.000004483 -0.000002191 2 9 -0.000000731 -0.000003251 -0.000003163 3 9 0.000000736 0.000002558 -0.000004403 4 8 0.000000469 0.000002056 0.000000568 5 7 -0.000000370 -0.000001561 0.000003247 6 7 -0.000000360 -0.000000343 -0.000000986 7 7 -0.000000241 -0.000000042 0.000004285 8 7 -0.000000687 -0.000001979 0.000004685 9 7 0.000000506 0.000003239 0.000005019 10 6 0.000000139 0.000000182 -0.000000645 11 6 0.000000085 -0.000000576 -0.000002773 12 6 -0.000000496 -0.000001967 0.000001175 13 6 0.000000258 0.000000740 -0.000001505 14 6 0.000000453 0.000001739 -0.000004477 15 6 -0.000000248 -0.000001795 -0.000002126 16 6 -0.000000432 -0.000001029 -0.000002709 17 6 0.000000723 0.000003192 -0.000001651 18 6 -0.000000397 -0.000001746 -0.000000425 19 6 0.000000084 -0.000000356 -0.000003913 20 6 0.000000706 0.000003752 -0.000002448 21 6 -0.000000417 -0.000002739 0.000003184 22 6 -0.000000979 -0.000004584 -0.000000686 23 6 0.000000385 0.000001902 -0.000003297 24 6 -0.000000224 -0.000000779 0.000000728 25 6 0.000000258 0.000000866 0.000005836 26 6 -0.000000343 -0.000002232 0.000001557 27 6 0.000000417 0.000001739 0.000001069 28 6 -0.000000233 -0.000001158 0.000002278 29 6 0.000000757 0.000002775 0.000002416 30 6 0.000000199 0.000001307 0.000002956 31 6 0.000000577 0.000002427 0.000004006 32 1 -0.000000361 -0.000001861 -0.000004049 33 1 -0.000000501 -0.000002156 0.000002170 34 1 -0.000000808 -0.000003759 0.000000184 35 1 0.000000725 0.000003114 -0.000003427 36 1 0.000000591 0.000002515 -0.000005196 37 1 0.000000337 0.000001254 -0.000006130 38 1 0.000000459 0.000002319 0.000002227 39 1 0.000001078 0.000004547 -0.000000707 40 1 -0.000000310 -0.000001804 -0.000004662 41 1 0.000001302 0.000005637 -0.000002306 42 1 -0.000000980 -0.000004373 0.000002130 43 1 -0.000001202 -0.000005876 -0.000000403 44 1 0.000000261 0.000001631 0.000006926 45 1 -0.000000988 -0.000004227 0.000001178 46 1 0.000000562 0.000002814 0.000000746 47 1 -0.000000591 -0.000002345 0.000003030 48 1 0.000000985 0.000004716 0.000002676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006926 RMS 0.000002446 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 0.000000064 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 28 DE= -2.82D-11 DEPred=-8.31D-12 R= 3.39D+00 Trust test= 3.39D+00 RLast= 2.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00120 0.00264 0.00307 0.00481 0.00514 Eigenvalues --- 0.00804 0.00991 0.01313 0.01515 0.01551 Eigenvalues --- 0.01557 0.01802 0.01881 0.02029 0.02041 Eigenvalues --- 0.02114 0.02121 0.02130 0.02155 0.02171 Eigenvalues --- 0.02172 0.02203 0.02207 0.02212 0.02235 Eigenvalues --- 0.02247 0.02259 0.02267 0.02274 0.02378 Eigenvalues --- 0.02457 0.02473 0.03034 0.03104 0.03930 Eigenvalues --- 0.04854 0.05051 0.05314 0.05523 0.05636 Eigenvalues --- 0.05688 0.05884 0.06022 0.06496 0.06534 Eigenvalues --- 0.07199 0.08276 0.08346 0.09413 0.12216 Eigenvalues --- 0.14504 0.15714 0.15937 0.15998 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16009 0.16017 Eigenvalues --- 0.16021 0.16056 0.16211 0.16561 0.17085 Eigenvalues --- 0.17264 0.19040 0.19936 0.21296 0.22002 Eigenvalues --- 0.22540 0.22852 0.23444 0.23882 0.24173 Eigenvalues --- 0.24219 0.24373 0.24694 0.24961 0.25011 Eigenvalues --- 0.25045 0.25514 0.26079 0.26243 0.27137 Eigenvalues --- 0.27931 0.28438 0.29787 0.30567 0.32023 Eigenvalues --- 0.32597 0.33286 0.33713 0.34317 0.34380 Eigenvalues --- 0.34485 0.34555 0.34652 0.34921 0.35336 Eigenvalues --- 0.35370 0.35393 0.35428 0.35519 0.35581 Eigenvalues --- 0.35699 0.35849 0.35956 0.36341 0.36567 Eigenvalues --- 0.37067 0.41454 0.41898 0.42262 0.42453 Eigenvalues --- 0.43031 0.43506 0.44964 0.45278 0.46158 Eigenvalues --- 0.46572 0.46802 0.47050 0.47290 0.47494 Eigenvalues --- 0.47985 0.48670 0.49717 0.50980 0.51191 Eigenvalues --- 0.52349 0.53117 0.54509 0.55458 0.59802 Eigenvalues --- 0.62745 0.64430 1.22421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-6.10605338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19800518D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32227 -0.00000 0.00000 -0.00000 -0.00000 3.32227 R2 3.23526 0.00000 0.00000 0.00000 0.00000 3.23526 R3 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56776 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66434 -0.00000 0.00000 -0.00000 -0.00000 2.66434 R6 1.84054 0.00000 0.00000 0.00000 0.00000 1.84054 R7 2.57117 0.00000 0.00000 0.00000 0.00000 2.57117 R8 2.73606 0.00000 0.00000 0.00000 0.00000 2.73606 R9 2.54553 -0.00000 0.00000 -0.00000 -0.00000 2.54553 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R12 2.51010 0.00000 0.00000 0.00000 0.00000 2.51010 R13 2.50085 0.00000 0.00000 0.00000 0.00000 2.50085 R14 2.56036 0.00000 0.00000 0.00000 0.00000 2.56036 R15 2.20902 -0.00000 0.00000 -0.00000 -0.00000 2.20902 R16 2.94563 0.00000 0.00000 0.00000 0.00000 2.94563 R17 2.92136 0.00000 0.00000 0.00000 0.00000 2.92136 R18 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R19 2.88143 0.00000 0.00000 0.00000 0.00000 2.88143 R20 2.83613 -0.00000 0.00000 -0.00000 -0.00000 2.83613 R21 2.07209 -0.00000 0.00000 -0.00000 -0.00000 2.07209 R22 2.06744 0.00000 0.00000 0.00000 0.00000 2.06744 R23 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R24 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R25 2.63901 0.00000 0.00000 0.00000 0.00000 2.63901 R26 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R27 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R28 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 R29 2.61699 -0.00000 0.00000 -0.00000 -0.00000 2.61699 R30 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R31 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R32 2.60144 0.00000 0.00000 0.00000 0.00000 2.60144 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62228 -0.00000 0.00000 -0.00000 -0.00000 2.62228 R35 2.04612 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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=-6.726688D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746608 -1.477903 2.592280 2 9 0 -3.556024 -1.004194 1.737609 3 9 0 -6.957219 -0.992291 -1.487944 4 8 0 -0.810625 0.371692 -1.218286 5 7 0 -2.229928 1.998730 0.844746 6 7 0 1.594188 -1.032347 0.203020 7 7 0 -2.013620 2.780438 -0.247675 8 7 0 -3.903914 3.422279 0.833986 9 7 0 8.773167 0.633957 -1.723076 10 6 0 -1.520153 -0.155639 -0.119956 11 6 0 -0.846105 -1.513684 0.242127 12 6 0 -1.405505 0.829271 1.066075 13 6 0 -2.987122 -0.391639 -0.483161 14 6 0 -0.756127 -2.420103 -0.980689 15 6 0 0.509889 -1.324732 0.856969 16 6 0 -3.938741 -0.803624 0.449337 17 6 0 -3.445393 -0.192529 -1.787216 18 6 0 2.680152 -0.904137 1.040089 19 6 0 -5.274081 -1.011674 0.147030 20 6 0 -4.774823 -0.390313 -2.144629 21 6 0 -3.364494 2.387431 1.458077 22 6 0 2.403776 -1.107998 2.373188 23 6 0 -5.668997 -0.797415 -1.165870 24 6 0 3.987106 -0.576467 0.467417 25 6 0 -3.046208 3.614440 -0.197094 26 6 0 5.136760 -0.473483 1.266368 27 6 0 4.106737 -0.357569 -0.913699 28 6 0 6.365080 -0.162851 0.710480 29 6 0 5.331276 -0.046609 -1.480596 30 6 0 6.474071 0.053850 -0.672694 31 6 0 7.736689 0.372653 -1.249886 32 1 0 -1.491691 -1.979695 0.996031 33 1 0 -0.361446 1.143039 1.157823 34 1 0 -1.722336 0.377676 2.007357 35 1 0 -0.105152 -1.972236 -1.732639 36 1 0 -1.744352 -2.574600 -1.421594 37 1 0 -0.346206 -3.394240 -0.704965 38 1 0 -1.050103 1.313436 -1.284521 39 1 0 -2.722217 0.120829 -2.532728 40 1 0 -5.977303 -1.326197 0.907904 41 1 0 -5.120048 -0.233708 -3.159859 42 1 0 -3.741444 1.895110 2.344299 43 1 0 3.075757 -1.069051 3.218754 44 1 0 -3.171963 4.394601 -0.934588 45 1 0 5.072575 -0.640997 2.337428 46 1 0 3.218462 -0.435345 -1.531232 47 1 0 7.248004 -0.086450 1.336370 48 1 0 5.414639 0.121110 -2.549387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412200 0.000000 3 F 8.731151 4.687479 0.000000 4 O 4.512913 4.262346 6.301888 0.000000 5 N 4.899043 3.401954 6.060935 2.986264 0.000000 6 N 2.574000 5.374052 8.717082 3.126429 4.921697 7 N 5.815296 4.543545 6.341208 2.862051 1.360603 8 N 6.980741 4.531140 5.848287 4.804825 2.197461 9 N 9.354565 12.910028 15.815973 9.600659 11.380879 10 C 3.773965 2.883638 5.668604 1.409906 2.464901 11 C 2.839231 3.136831 6.372654 2.385101 3.822979 12 C 3.504846 2.904701 6.376726 2.404488 1.447859 13 C 4.957726 2.372908 4.139088 2.420790 2.837348 14 C 3.988993 4.151309 6.383534 2.802417 5.003038 15 C 1.758067 4.172519 7.833699 2.988025 4.307220 16 C 5.196091 1.358803 3.591638 3.734628 3.305991 17 C 6.197181 3.618760 3.614153 2.753912 3.634033 18 C 2.545013 6.275861 9.963817 4.348967 5.707336 19 C 6.515007 2.341306 2.346587 4.868288 4.337765 20 C 7.355770 4.115105 2.357216 4.141694 4.595691 21 C 5.755726 3.408511 5.745367 4.212881 1.347035 22 C 1.712027 5.994494 10.126696 5.041879 5.784385 23 C 7.466375 3.596888 1.342097 4.997334 4.867053 24 C 3.978499 7.661276 11.125403 5.172892 6.739846 25 C 6.935273 5.033365 6.179342 4.068916 2.088603 26 C 4.694714 8.721710 12.414497 6.500708 7.781883 27 C 4.983723 8.134215 11.097015 4.980465 6.985527 28 C 6.069412 10.009554 13.527923 7.449605 8.863669 29 C 6.297309 9.500416 12.324832 6.161715 8.170828 30 C 6.768319 10.369755 13.496614 7.312009 9.046810 31 C 8.188286 11.762067 14.759088 8.547372 10.313344 32 H 2.794601 2.400627 6.084167 3.300920 4.049166 33 H 3.186658 3.892568 7.420508 2.538234 2.078809 34 H 3.143405 2.311870 6.441889 3.352018 2.058428 35 H 4.435627 4.988811 6.926109 2.501249 5.189042 36 H 4.849620 3.965966 5.448127 3.097389 5.127127 37 H 3.967167 4.688434 7.077281 3.829025 5.918964 38 H 5.103854 4.558982 6.344429 0.973970 2.528912 39 H 6.391745 4.494073 4.501761 2.333426 3.895664 40 H 6.933334 2.579668 2.609946 5.839355 5.010184 41 H 8.309800 5.198558 2.597295 4.765223 5.419727 42 H 5.619726 2.967898 5.776191 4.858242 2.131684 43 H 2.446336 6.795477 11.082396 6.071822 6.572479 44 H 7.891787 6.036152 6.607039 4.673350 3.129482 45 H 4.413542 8.657045 12.628256 6.948430 7.907137 46 H 4.919384 7.543379 10.191003 4.121017 6.423001 47 H 6.766210 10.850358 14.511570 8.466266 9.717040 48 H 7.126295 10.005870 12.467124 6.370912 8.572339 6 7 8 9 10 6 N 0.000000 7 N 5.268466 0.000000 8 N 7.104290 2.270498 0.000000 9 N 7.617359 11.096799 13.229576 0.000000 10 C 3.251468 2.979995 4.403842 10.447291 0.000000 11 C 2.487618 4.476883 5.836457 10.050113 1.558760 12 C 3.634369 2.429567 3.608269 10.555703 1.545918 13 C 4.676510 3.326444 4.137796 11.869862 1.529579 14 C 2.975065 5.400391 6.880046 10.034234 2.540156 15 C 1.299555 4.943760 6.481998 8.875520 2.538155 16 C 5.543130 4.127641 4.243516 12.976079 2.567791 17 C 5.483039 3.641249 4.488627 12.246649 2.547090 18 C 1.377113 6.104582 7.881007 6.864812 4.421370 19 C 6.868528 5.016624 4.691397 14.266414 3.859541 20 C 6.818208 4.612628 4.915942 13.593192 3.840215 21 C 6.152932 2.211087 1.323395 12.669539 3.515535 22 C 2.317496 6.442224 7.917039 7.770645 4.745522 23 C 7.394789 5.196720 4.992070 14.523616 4.326514 24 C 2.450263 6.912950 8.853956 5.400904 5.554458 25 C 6.579209 1.328290 1.354885 12.284523 4.067958 26 C 3.740703 8.000516 9.853817 4.835975 6.807159 27 C 2.831129 6.910097 9.028409 4.838780 5.686184 28 C 4.875957 8.932168 10.877529 3.515107 7.928844 29 C 4.215693 7.966165 10.133075 3.516899 6.986079 30 C 5.075427 8.925010 11.014489 2.593390 8.016047 31 C 6.466474 10.093086 12.212550 1.168963 9.340501 32 H 3.324001 4.947533 5.918311 10.935814 2.138555 33 H 3.077086 2.717753 4.224794 9.591658 2.159140 34 H 4.030276 3.308063 3.925008 11.141696 2.202445 35 H 2.741883 5.332473 7.079473 9.252939 2.811227 36 H 4.020418 5.488809 6.761206 11.000179 2.756066 37 H 3.188747 6.412179 7.841594 10.021272 3.494127 38 H 3.835068 2.038507 4.132739 9.856503 1.932702 39 H 5.238844 3.577303 4.861146 11.535280 2.709772 40 H 7.609906 5.823281 5.181934 15.110943 4.721535 41 H 7.551671 5.216875 5.549417 13.994235 4.712361 42 H 6.451670 3.238443 2.153994 13.219286 3.900290 43 H 3.360215 7.261987 8.635680 7.731908 5.753580 44 H 7.311779 2.102173 2.146861 12.547920 4.908847 45 H 4.099760 8.282701 9.967342 5.639821 7.052544 46 H 2.449961 6.274030 8.438232 5.659944 4.952212 47 H 5.843359 9.823743 11.701660 3.493611 8.888546 48 H 4.847891 8.218815 10.448940 3.496500 7.353234 11 12 13 14 15 11 C 0.000000 12 C 2.545831 0.000000 13 C 2.523684 2.528293 0.000000 14 C 1.524785 3.894787 3.056066 0.000000 15 C 1.500817 2.890015 3.859494 2.485885 0.000000 16 C 3.179862 3.076361 1.394584 3.845388 4.497558 17 C 3.552462 3.653284 1.396502 3.583954 4.890589 18 C 3.666439 4.438239 5.890750 4.264939 2.218214 19 C 4.457357 4.381735 2.451890 4.864908 5.835780 20 C 4.732166 4.811269 2.440564 4.650239 6.149058 21 C 4.799950 2.533608 3.410872 5.988618 5.399290 22 C 3.907394 4.469024 6.142775 4.791148 2.435714 23 C 5.075016 5.079868 2.796999 5.177229 6.522927 24 C 4.928393 5.604885 7.041137 5.290960 3.578085 25 C 5.597412 3.470543 4.016714 6.501861 6.176754 26 C 6.158389 6.673718 8.310536 6.600357 4.722306 27 C 5.215666 5.976027 7.106993 5.282611 4.124074 28 C 7.351550 7.841731 9.430843 7.659428 5.971155 29 C 6.578762 7.255130 8.385086 6.552851 5.508501 30 C 7.541818 8.106312 9.473571 7.647945 6.309661 31 C 8.913401 9.442028 10.778318 8.944265 7.716645 32 H 1.096504 2.811160 2.635572 2.154632 2.110601 33 H 2.851591 1.094041 3.455754 4.174325 2.634318 34 H 2.731495 1.091023 2.897276 4.205894 3.033878 35 H 2.158467 4.167992 3.516423 1.090771 2.739271 36 H 2.168031 4.229616 2.681501 1.093095 3.440294 37 H 2.164110 4.700717 4.004903 1.092247 2.730458 38 H 3.219453 2.426114 2.702129 3.757399 3.738915 39 H 3.727097 3.897051 2.129208 3.568007 4.901654 40 H 5.177606 5.056916 3.427775 5.658983 6.487392 41 H 5.610565 5.725930 3.426227 5.345363 7.001531 42 H 4.941862 2.868185 3.713860 6.211982 5.536548 43 H 4.943582 5.321593 7.135934 5.843286 3.496723 44 H 6.457717 4.453606 4.811034 7.230393 7.033952 45 H 6.338978 6.763398 8.542636 6.938940 4.845344 46 H 4.563805 5.452185 6.293618 4.476574 3.718990 47 H 8.291500 8.706022 10.400079 8.653370 6.867705 48 H 7.047127 7.751607 8.667282 6.855430 6.144127 16 17 18 19 20 16 C 0.000000 17 C 2.370442 0.000000 18 C 6.645964 6.783977 0.000000 19 C 1.384849 2.785032 8.004932 0.000000 20 C 2.756541 1.390771 8.122998 2.426324 0.000000 21 C 3.395608 4.146645 6.895424 4.113306 4.762812 22 C 6.634861 7.236010 1.376625 7.994658 8.512228 23 C 2.367006 2.386707 8.636315 1.387650 1.386812 24 C 7.929122 7.776427 1.464053 9.276941 9.144880 25 C 4.553436 4.144978 7.398605 5.146141 4.776928 26 C 9.118183 9.113543 2.504314 10.484664 10.482428 27 C 8.172304 7.604271 2.480155 9.463231 8.966513 28 C 10.327029 10.123476 3.773174 11.683666 11.502210 29 C 9.498996 8.783236 3.757348 10.772841 10.133721 30 C 10.508133 9.984920 4.271438 11.824819 11.353479 31 C 11.856925 11.209243 5.695854 13.158567 12.566647 32 H 2.769489 3.841533 4.308485 3.995540 4.813401 33 H 4.133823 4.468526 3.668257 5.458797 5.721473 34 H 2.955562 4.206286 4.686209 4.243348 5.210227 35 H 4.563231 3.785175 4.072686 5.583337 4.947529 36 H 3.384092 2.949828 5.331657 4.166809 3.804949 37 H 4.577118 4.585541 4.290066 5.539536 5.541557 38 H 3.979000 2.873682 4.923032 5.029659 4.185222 39 H 3.350710 1.084881 6.557528 3.869842 2.150599 40 H 2.153857 3.867743 8.668744 1.082763 3.411714 41 H 3.840128 2.165713 8.884377 3.400657 1.083696 42 H 3.303479 4.638458 7.125562 3.953019 5.142130 43 H 7.546078 8.267613 2.220423 8.897110 9.531954 44 H 5.433667 4.673703 8.137765 5.900560 5.189293 45 H 9.208429 9.474683 2.734232 10.582464 10.822335 46 H 7.435310 6.673189 2.668565 8.675944 8.016912 47 H 11.244752 11.140772 4.649911 12.612422 12.520306 48 H 9.865758 8.898283 4.627406 11.081633 10.210314 21 22 23 24 25 21 C 0.000000 22 C 6.806497 0.000000 23 C 4.726424 8.819925 0.000000 24 C 7.988249 2.534052 9.795753 0.000000 25 C 2.084813 7.655723 5.223219 8.214181 0.000000 26 C 8.971784 3.016100 11.080844 1.403793 9.263574 27 C 8.305398 3.777148 9.788873 1.403463 8.213099 28 C 10.086003 4.398844 12.195999 2.425886 10.181550 29 C 9.496145 4.954639 11.030357 2.425344 9.232166 30 C 10.333593 5.214842 12.182856 2.807516 10.175446 31 C 11.602959 6.615055 13.456915 4.231942 11.308776 32 H 4.774167 4.222687 4.849896 5.680290 5.927429 33 H 3.264500 3.767059 6.110238 4.726867 3.892502 34 H 2.652830 4.400666 5.198687 5.989953 4.133869 35 H 6.309570 4.888706 5.714701 4.851287 6.497588 36 H 5.961469 5.810186 4.315856 6.356926 6.441928 37 H 6.871429 4.718510 5.940373 5.300181 7.527917 38 H 3.745893 5.583141 5.079760 5.658135 3.234432 39 H 4.634278 7.200961 3.375646 7.382554 4.214910 40 H 4.573893 8.511002 2.162221 10.002278 5.849977 41 H 5.592645 9.380135 2.143619 9.808918 5.280817 42 H 1.081602 6.839826 4.825603 8.328377 3.146129 43 H 7.518250 1.080766 9.786186 2.939907 8.430988 44 H 3.129000 8.503461 5.765909 8.827763 1.080908 45 H 9.007151 2.709586 11.299511 2.163181 9.510373 46 H 7.761401 4.044833 8.902332 2.146003 7.578045 47 H 10.897707 5.058171 13.176327 3.410082 11.046216 48 H 9.913079 5.899809 11.207354 3.409628 9.451061 26 27 28 29 30 26 C 0.000000 27 C 2.413934 0.000000 28 C 1.383573 2.788546 0.000000 29 C 2.786730 1.384762 2.425505 0.000000 30 C 2.413801 2.414874 1.404282 1.403131 0.000000 31 C 3.715792 3.717903 2.451757 2.452554 1.424427 32 H 6.802803 6.133576 8.069159 7.511550 8.388880 33 H 5.731946 5.148562 6.866704 6.386204 7.159708 34 H 6.951312 6.561345 8.208554 7.880309 8.629520 35 H 6.222375 4.584519 7.148889 5.772895 6.965248 36 H 7.680465 6.277613 8.724974 7.513903 8.660951 37 H 6.517661 5.393852 7.582001 6.636418 7.642417 38 H 6.926571 5.433485 7.819488 6.527646 7.653370 39 H 8.749278 7.034539 9.652868 8.123655 9.382746 40 H 11.152489 10.292926 12.398660 11.628681 12.626936 41 H 11.173679 9.497059 12.119931 10.587025 11.861377 42 H 9.251739 8.791078 10.442528 10.035654 10.809682 43 H 2.900732 4.318135 4.234653 5.311934 5.287041 44 H 9.878124 8.692700 10.697280 9.608723 10.580958 45 H 1.085980 3.403382 2.132171 3.872665 3.392320 46 H 3.392328 1.084633 3.873078 2.148875 3.402262 47 H 2.147568 3.873484 1.084956 3.407452 2.157543 48 H 3.871788 2.148305 3.407448 1.085078 2.156130 31 32 33 34 35 31 C 0.000000 32 H 9.784718 0.000000 33 H 8.483535 3.324921 0.000000 34 H 10.004140 2.575496 1.777501 0.000000 35 H 8.199148 3.060749 4.257393 4.703715 0.000000 36 H 9.930052 2.502531 4.731454 4.524834 1.773857 37 H 8.934183 2.491277 4.904805 4.845387 1.770965 38 H 8.837080 4.029966 2.543291 3.487693 3.448098 39 H 10.540295 4.287020 4.498702 4.655975 3.445300 40 H 13.986269 4.533821 6.139823 4.713462 6.470856 41 H 13.011970 5.786611 6.571309 6.214367 5.496237 42 H 12.123679 4.679030 3.660290 2.548123 6.693310 43 H 6.616007 5.160557 4.577678 5.155793 5.954008 44 H 11.630743 6.868934 4.780151 5.185763 7.111879 45 H 4.581901 6.832354 5.839764 6.878769 6.719115 46 H 4.598521 5.563957 4.747427 6.131403 3.667289 47 H 2.671761 8.948882 7.710205 9.007366 8.188035 48 H 2.672807 8.042435 6.939085 8.471490 5.959636 36 37 38 39 40 36 H 0.000000 37 H 1.772055 0.000000 38 H 3.951910 4.795161 0.000000 39 H 3.075090 4.619725 2.403393 0.000000 40 H 4.990284 6.211875 6.004306 4.952516 0.000000 41 H 4.460567 6.229368 4.740781 2.503714 4.298268 42 H 6.176458 6.985905 4.555217 5.288884 4.176017 43 H 6.858058 5.701921 6.555795 8.252991 9.346873 44 H 7.130569 8.288768 3.757436 4.584915 6.632665 45 H 8.021195 6.797036 7.377365 9.222668 11.163012 46 H 5.405364 4.705809 4.619496 6.050123 9.555369 47 H 9.729323 8.531153 8.814041 10.696644 13.290196 48 H 7.732394 6.996207 6.694356 8.136873 11.992659 41 42 43 44 45 41 H 0.000000 42 H 6.060377 0.000000 43 H 10.419007 7.484995 0.000000 44 H 5.492551 4.162075 9.280934 0.000000 45 H 11.587736 9.171632 2.224241 10.199792 0.000000 46 H 8.498460 8.300064 4.794196 8.032552 4.294947 47 H 13.160793 11.212068 4.681509 11.567748 2.458075 48 H 10.558324 10.532288 6.337057 9.726255 4.957699 46 47 48 46 H 0.000000 47 H 4.958032 0.000000 48 H 2.483842 4.301560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932359 0.0608561 0.0595588 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6281620183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2752. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1351 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1861. Iteration 1 A^-1*A deviation from orthogonality is 3.70D-15 for 1459 485. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990382 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 -0.000000911 -0.000005008 -0.000002072 2 9 -0.000000664 -0.000003308 -0.000002955 3 9 0.000000511 0.000002514 -0.000004421 4 8 0.000000435 0.000002227 0.000000601 5 7 -0.000000487 -0.000001646 0.000002755 6 7 0.000000189 -0.000000417 -0.000001006 7 7 0.000000308 0.000000751 0.000004647 8 7 -0.000000230 -0.000001371 0.000005120 9 7 0.000000866 0.000003332 0.000004854 10 6 -0.000000040 0.000000171 -0.000000751 11 6 -0.000000173 -0.000000449 -0.000002922 12 6 -0.000000422 -0.000002068 0.000001110 13 6 0.000000140 0.000000801 -0.000001858 14 6 0.000000398 0.000001748 -0.000004532 15 6 -0.000000374 -0.000001397 -0.000001960 16 6 0.000000080 -0.000000872 -0.000002924 17 6 0.000000702 0.000003125 -0.000001436 18 6 -0.000000352 -0.000002007 -0.000000244 19 6 -0.000000167 -0.000000458 -0.000003678 20 6 0.000001053 0.000003812 -0.000002412 21 6 -0.000000803 -0.000002791 0.000003225 22 6 -0.000000947 -0.000004078 -0.000000980 23 6 0.000000488 0.000002013 -0.000003699 24 6 -0.000000211 -0.000000854 0.000000847 25 6 -0.000000194 -0.000000289 0.000005325 26 6 -0.000000671 -0.000002270 0.000001397 27 6 0.000000292 0.000001681 0.000001396 28 6 -0.000000355 -0.000001245 0.000002675 29 6 0.000000456 0.000002768 0.000002216 30 6 0.000000337 0.000001332 0.000002940 31 6 0.000000368 0.000002371 0.000004096 32 1 -0.000000395 -0.000001926 -0.000003968 33 1 -0.000000517 -0.000002147 0.000002178 34 1 -0.000000859 -0.000003747 0.000000249 35 1 0.000000731 0.000003120 -0.000003408 36 1 0.000000643 0.000002521 -0.000005163 37 1 0.000000359 0.000001217 -0.000006098 38 1 0.000000515 0.000002250 0.000002196 39 1 0.000000936 0.000004494 -0.000000586 40 1 -0.000000409 -0.000001847 -0.000004555 41 1 0.000001271 0.000005616 -0.000002241 42 1 -0.000001038 -0.000004427 0.000002225 43 1 -0.000001396 -0.000005836 -0.000000581 44 1 0.000000294 0.000001558 0.000007010 45 1 -0.000000926 -0.000004186 0.000001029 46 1 0.000000662 0.000002821 0.000000745 47 1 -0.000000529 -0.000002329 0.000003010 48 1 0.000001033 0.000004730 0.000002603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007010 RMS 0.000002445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000062 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 29 DE= 4.55D-12 DEPred=-6.73D-12 R=-6.76D-01 Trust test=-6.76D-01 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00119 0.00264 0.00309 0.00481 0.00513 Eigenvalues --- 0.00804 0.00990 0.01311 0.01514 0.01552 Eigenvalues --- 0.01554 0.01802 0.01881 0.02029 0.02041 Eigenvalues --- 0.02114 0.02121 0.02130 0.02155 0.02171 Eigenvalues --- 0.02172 0.02203 0.02207 0.02212 0.02235 Eigenvalues --- 0.02247 0.02259 0.02267 0.02274 0.02377 Eigenvalues --- 0.02457 0.02471 0.03051 0.03141 0.03928 Eigenvalues --- 0.04852 0.05056 0.05318 0.05525 0.05636 Eigenvalues --- 0.05688 0.05878 0.05997 0.06506 0.06536 Eigenvalues --- 0.07181 0.08276 0.08350 0.09417 0.12216 Eigenvalues --- 0.14504 0.15725 0.15936 0.15997 0.15999 Eigenvalues --- 0.16001 0.16003 0.16007 0.16009 0.16016 Eigenvalues --- 0.16020 0.16057 0.16213 0.16568 0.17090 Eigenvalues --- 0.17235 0.19041 0.19920 0.21282 0.22004 Eigenvalues --- 0.22536 0.22865 0.23452 0.23874 0.24179 Eigenvalues --- 0.24220 0.24391 0.24696 0.24960 0.25010 Eigenvalues --- 0.25050 0.25565 0.26083 0.26244 0.27147 Eigenvalues --- 0.27934 0.28441 0.29785 0.30563 0.31999 Eigenvalues --- 0.32583 0.33301 0.33718 0.34317 0.34377 Eigenvalues --- 0.34484 0.34553 0.34639 0.34923 0.35338 Eigenvalues --- 0.35370 0.35394 0.35427 0.35515 0.35578 Eigenvalues --- 0.35694 0.35857 0.35957 0.36333 0.36599 Eigenvalues --- 0.37084 0.41470 0.41918 0.42266 0.42444 Eigenvalues --- 0.43070 0.43498 0.44963 0.45268 0.46165 Eigenvalues --- 0.46554 0.46777 0.47046 0.47284 0.47491 Eigenvalues --- 0.48006 0.48688 0.49655 0.51013 0.51254 Eigenvalues --- 0.52355 0.53115 0.54497 0.55473 0.59797 Eigenvalues --- 0.62760 0.64401 1.22439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.22575113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19464992D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32227 0.00000 0.00000 0.00000 0.00000 3.32227 R2 3.23526 -0.00000 0.00000 -0.00000 -0.00000 3.23526 R3 2.56776 0.00000 0.00000 0.00000 0.00000 2.56777 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66434 -0.00000 0.00000 -0.00000 -0.00000 2.66434 R6 1.84054 -0.00000 0.00000 -0.00000 -0.00000 1.84054 R7 2.57117 -0.00000 0.00000 -0.00000 -0.00000 2.57117 R8 2.73606 -0.00000 0.00000 -0.00000 -0.00000 2.73606 R9 2.54553 0.00000 0.00000 0.00000 0.00000 2.54553 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R12 2.51010 -0.00000 0.00000 -0.00000 -0.00000 2.51010 R13 2.50085 -0.00000 0.00000 -0.00000 -0.00000 2.50085 R14 2.56036 0.00000 0.00000 0.00000 0.00000 2.56036 R15 2.20902 0.00000 0.00000 0.00000 0.00000 2.20902 R16 2.94563 0.00000 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0.00000 -0.00000 -0.00000 0.00322 D103 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D104 -3.13834 -0.00000 0.00000 -0.00000 -0.00000 -3.13834 D105 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D106 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D107 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D108 -3.13979 -0.00000 0.00000 -0.00000 -0.00000 -3.13979 D109 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D110 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D111 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D112 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D113 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D114 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D117 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D118 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D119 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D120 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D121 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D122 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D123 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.593350D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746608 -1.477907 2.592277 2 9 0 -3.556020 -1.004197 1.737609 3 9 0 -6.957222 -0.992291 -1.487938 4 8 0 -0.810626 0.371694 -1.218289 5 7 0 -2.229927 1.998730 0.844745 6 7 0 1.594189 -1.032347 0.203018 7 7 0 -2.013618 2.780439 -0.247675 8 7 0 -3.903912 3.422280 0.833988 9 7 0 8.773170 0.633955 -1.723072 10 6 0 -1.520153 -0.155638 -0.119959 11 6 0 -0.846104 -1.513684 0.242123 12 6 0 -1.405504 0.829271 1.066073 13 6 0 -2.987122 -0.391639 -0.483161 14 6 0 -0.756126 -2.420101 -0.980694 15 6 0 0.509889 -1.324732 0.856967 16 6 0 -3.938740 -0.803626 0.449338 17 6 0 -3.445397 -0.192527 -1.787215 18 6 0 2.680152 -0.904137 1.040088 19 6 0 -5.274080 -1.011676 0.147033 20 6 0 -4.774827 -0.390311 -2.144625 21 6 0 -3.364492 2.387431 1.458077 22 6 0 2.403775 -1.107996 2.373187 23 6 0 -5.668999 -0.797415 -1.165866 24 6 0 3.987106 -0.576468 0.467417 25 6 0 -3.046209 3.614438 -0.197096 26 6 0 5.136759 -0.473479 1.266370 27 6 0 4.106739 -0.357574 -0.913699 28 6 0 6.365079 -0.162847 0.710483 29 6 0 5.331279 -0.046615 -1.480595 30 6 0 6.474072 0.053848 -0.672691 31 6 0 7.736691 0.372652 -1.249883 32 1 0 -1.491691 -1.979695 0.996027 33 1 0 -0.361445 1.143039 1.157821 34 1 0 -1.722335 0.377676 2.007355 35 1 0 -0.105151 -1.972233 -1.732643 36 1 0 -1.744351 -2.574598 -1.421599 37 1 0 -0.346206 -3.394239 -0.704970 38 1 0 -1.050104 1.313438 -1.284523 39 1 0 -2.722222 0.120833 -2.532728 40 1 0 -5.977300 -1.326201 0.907908 41 1 0 -5.120054 -0.233706 -3.159855 42 1 0 -3.741442 1.895109 2.344300 43 1 0 3.075754 -1.069048 3.218753 44 1 0 -3.171965 4.394599 -0.934589 45 1 0 5.072572 -0.640989 2.337431 46 1 0 3.218465 -0.435353 -1.531234 47 1 0 7.248002 -0.086443 1.336374 48 1 0 5.414643 0.121101 -2.549386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412195 0.000000 3 F 8.731149 4.687479 0.000000 4 O 4.512916 4.262346 6.301888 0.000000 5 N 4.899044 3.401955 6.060935 2.986264 0.000000 6 N 2.574000 5.374049 8.717084 3.126432 4.921697 7 N 5.815298 4.543548 6.341211 2.862051 1.360603 8 N 6.980741 4.531143 5.848288 4.804824 2.197461 9 N 9.354565 12.910026 15.815978 9.600663 11.380880 10 C 3.773966 2.883637 5.668604 1.409906 2.464901 11 C 2.839232 3.136829 6.372654 2.385101 3.822979 12 C 3.504847 2.904700 6.376725 2.404488 1.447859 13 C 4.957725 2.372908 4.139088 2.420790 2.837348 14 C 3.988992 4.151308 6.383535 2.802417 5.003038 15 C 1.758067 4.172516 7.833699 2.988027 4.307220 16 C 5.196087 1.358803 3.591638 3.734628 3.305992 17 C 6.197181 3.618760 3.614153 2.753913 3.634032 18 C 2.545013 6.275857 9.963817 4.348970 5.707335 19 C 6.515004 2.341307 2.346587 4.868289 4.337766 20 C 7.355770 4.115105 2.357216 4.141695 4.595690 21 C 5.755727 3.408514 5.745366 4.212881 1.347035 22 C 1.712027 5.994488 10.126694 5.041880 5.784382 23 C 7.466373 3.596888 1.342097 4.997334 4.867053 24 C 3.978498 7.661272 11.125405 5.172896 6.739846 25 C 6.935274 5.033366 6.179340 4.068913 2.088602 26 C 4.694713 8.721704 12.414497 6.500710 7.781879 27 C 4.983723 8.134213 11.097019 4.980471 6.985530 28 C 6.069411 10.009549 13.527924 7.449607 8.863666 29 C 6.297308 9.500414 12.324837 6.161719 8.170831 30 C 6.768318 10.369752 13.496617 7.312013 9.046810 31 C 8.188286 11.762064 14.759093 8.547376 10.313345 32 H 2.794600 2.400624 6.084165 3.300920 4.049166 33 H 3.186660 3.892568 7.420508 2.538234 2.078809 34 H 3.143406 2.311869 6.441888 3.352018 2.058428 35 H 4.435626 4.988811 6.926113 2.501250 5.189041 36 H 4.849620 3.965967 5.448129 3.097388 5.127127 37 H 3.967166 4.688432 7.077282 3.829025 5.918964 38 H 5.103857 4.558983 6.344431 0.973970 2.528911 39 H 6.391747 4.494072 4.501761 2.333427 3.895662 40 H 6.933329 2.579668 2.609946 5.839356 5.010185 41 H 8.309800 5.198558 2.597296 4.765223 5.419725 42 H 5.619726 2.967901 5.776190 4.858242 2.131684 43 H 2.446336 6.795470 11.082393 6.071822 6.572475 44 H 7.891788 6.036152 6.607038 4.673347 3.129481 45 H 4.413541 8.657038 12.628254 6.948431 7.907131 46 H 4.919384 7.543379 10.191009 4.121024 6.423007 47 H 6.766210 10.850353 14.511571 8.466268 9.717036 48 H 7.126295 10.005869 12.467131 6.370918 8.572344 6 7 8 9 10 6 N 0.000000 7 N 5.268466 0.000000 8 N 7.104290 2.270499 0.000000 9 N 7.617359 11.096801 13.229577 0.000000 10 C 3.251470 2.979995 4.403841 10.447292 0.000000 11 C 2.487618 4.476883 5.836457 10.050113 1.558760 12 C 3.634369 2.429567 3.608269 10.555703 1.545917 13 C 4.676511 3.326446 4.137796 11.869865 1.529579 14 C 2.975065 5.400391 6.880047 10.034234 2.540156 15 C 1.299555 4.943759 6.481997 8.875520 2.538156 16 C 5.543129 4.127643 4.243518 12.976080 2.567791 17 C 5.483042 3.641249 4.488626 12.246655 2.547090 18 C 1.377113 6.104581 7.881006 6.864812 4.421371 19 C 6.868528 5.016626 4.691399 14.266416 3.859541 20 C 6.818210 4.612629 4.915941 13.593198 3.840214 21 C 6.152932 2.211087 1.323395 12.669539 3.515535 22 C 2.317496 6.442221 7.917035 7.770645 4.745521 23 C 7.394791 5.196722 4.992071 14.523620 4.326514 24 C 2.450263 6.912950 8.853955 5.400905 5.554458 25 C 6.579209 1.328290 1.354885 12.284527 4.067956 26 C 3.740702 8.000513 9.853813 4.835975 6.807158 27 C 2.831128 6.910100 9.028413 4.838780 5.686186 28 C 4.875956 8.932165 10.877526 3.515108 7.928844 29 C 4.215693 7.966168 10.133078 3.516900 6.986081 30 C 5.075426 8.925011 11.014489 2.593390 8.016048 31 C 6.466474 10.093087 12.212551 1.168963 9.340502 32 H 3.324001 4.947533 5.918311 10.935814 2.138555 33 H 3.077086 2.717752 4.224794 9.591658 2.159140 34 H 4.030276 3.308062 3.925007 11.141695 2.202445 35 H 2.741883 5.332473 7.079474 9.252939 2.811227 36 H 4.020419 5.488809 6.761207 11.000179 2.756066 37 H 3.188746 6.412178 7.841594 10.021271 3.494127 38 H 3.835071 2.038506 4.132738 9.856507 1.932702 39 H 5.238848 3.577303 4.861144 11.535288 2.709772 40 H 7.609905 5.823284 5.181937 15.110944 4.721535 41 H 7.551675 5.216876 5.549415 13.994243 4.712361 42 H 6.451670 3.238444 2.153994 13.219286 3.900290 43 H 3.360214 7.261982 8.635675 7.731908 5.753579 44 H 7.311779 2.102172 2.146861 12.547924 4.908845 45 H 4.099760 8.282695 9.967335 5.639821 7.052542 46 H 2.449960 6.274037 8.438238 5.659944 4.952216 47 H 5.843359 9.823739 11.701655 3.493611 8.888545 48 H 4.847891 8.218821 10.448946 3.496501 7.353237 11 12 13 14 15 11 C 0.000000 12 C 2.545831 0.000000 13 C 2.523684 2.528293 0.000000 14 C 1.524785 3.894786 3.056067 0.000000 15 C 1.500818 2.890014 3.859494 2.485885 0.000000 16 C 3.179861 3.076361 1.394584 3.845389 4.497556 17 C 3.552462 3.653284 1.396502 3.583956 4.890590 18 C 3.666439 4.438238 5.890750 4.264940 2.218214 19 C 4.457356 4.381735 2.451890 4.864909 5.835778 20 C 4.732166 4.811268 2.440564 4.650241 6.149058 21 C 4.799950 2.533608 3.410872 5.988618 5.399289 22 C 3.907394 4.469021 6.142773 4.791149 2.435714 23 C 5.075016 5.079867 2.796999 5.177231 6.522927 24 C 4.928393 5.604884 7.041138 5.290960 3.578084 25 C 5.597410 3.470542 4.016712 6.501858 6.176753 26 C 6.158389 6.673715 8.310536 6.600358 4.722305 27 C 5.215666 5.976029 7.106996 5.282609 4.124073 28 C 7.351550 7.841728 9.430844 7.659428 5.971155 29 C 6.578762 7.255131 8.385089 6.552849 5.508500 30 C 7.541818 8.106312 9.473573 7.647944 6.309660 31 C 8.913401 9.442028 10.778320 8.944265 7.716644 32 H 1.096504 2.811161 2.635571 2.154631 2.110601 33 H 2.851591 1.094041 3.455754 4.174324 2.634318 34 H 2.731495 1.091023 2.897275 4.205895 3.033877 35 H 2.158467 4.167991 3.516425 1.090771 2.739271 36 H 2.168031 4.229616 2.681503 1.093095 3.440294 37 H 2.164110 4.700717 4.004903 1.092247 2.730458 38 H 3.219453 2.426114 2.702130 3.757399 3.738916 39 H 3.727098 3.897050 2.129207 3.568009 4.901656 40 H 5.177605 5.056915 3.427775 5.658984 6.487389 41 H 5.610565 5.725929 3.426226 5.345365 7.001532 42 H 4.941862 2.868185 3.713860 6.211983 5.536547 43 H 4.943582 5.321590 7.135932 5.843287 3.496723 44 H 6.457715 4.453605 4.811032 7.230390 7.033951 45 H 6.338978 6.763393 8.542634 6.938942 4.845344 46 H 4.563805 5.452189 6.293623 4.476572 3.718989 47 H 8.291499 8.706019 10.400078 8.653371 6.867704 48 H 7.047127 7.751610 8.667286 6.855428 6.144126 16 17 18 19 20 16 C 0.000000 17 C 2.370442 0.000000 18 C 6.645962 6.783979 0.000000 19 C 1.384849 2.785032 8.004931 0.000000 20 C 2.756541 1.390771 8.122999 2.426324 0.000000 21 C 3.395609 4.146643 6.895423 4.113307 4.762811 22 C 6.634857 7.236010 1.376625 7.994654 8.512228 23 C 2.367007 2.386707 8.636315 1.387650 1.386812 24 C 7.929121 7.776431 1.464052 9.276940 9.144883 25 C 4.553435 4.144974 7.398604 5.146140 4.776924 26 C 9.118180 9.113545 2.504314 10.484662 10.482430 27 C 8.172304 7.604277 2.480155 9.463232 8.966519 28 C 10.327027 10.123479 3.773174 11.683665 11.502213 29 C 9.498997 8.783242 3.757348 10.772843 10.133727 30 C 10.508133 9.984925 4.271438 11.824820 11.353483 31 C 11.856925 11.209248 5.695854 13.158568 12.566653 32 H 2.769486 3.841532 4.308485 3.995537 4.813400 33 H 4.133822 4.468526 3.668256 5.458797 5.721473 34 H 2.955561 4.206285 4.686207 4.243346 5.210226 35 H 4.563232 3.785178 4.072687 5.583339 4.947532 36 H 3.384094 2.949829 5.331657 4.166811 3.804951 37 H 4.577118 4.585543 4.290067 5.539536 5.541559 38 H 3.979001 2.873683 4.923034 5.029660 4.185224 39 H 3.350710 1.084881 6.557532 3.869842 2.150599 40 H 2.153857 3.867743 8.668742 1.082763 3.411714 41 H 3.840128 2.165713 8.884380 3.400657 1.083696 42 H 3.303480 4.638457 7.125561 3.953020 5.142129 43 H 7.546074 8.267612 2.220423 8.897105 9.531953 44 H 5.433667 4.673699 8.137765 5.900559 5.189289 45 H 9.208425 9.474683 2.734231 10.582460 10.822335 46 H 7.435312 6.673196 2.668564 8.675947 8.016919 47 H 11.244749 11.140774 4.649911 12.612420 12.520308 48 H 9.865761 8.898290 4.627406 11.081636 10.210321 21 22 23 24 25 21 C 0.000000 22 C 6.806493 0.000000 23 C 4.726423 8.819923 0.000000 24 C 7.988248 2.534052 9.795754 0.000000 25 C 2.084813 7.655720 5.223216 8.214182 0.000000 26 C 8.971780 3.016100 11.080844 1.403793 9.263571 27 C 8.305400 3.777147 9.788876 1.403463 8.213103 28 C 10.085999 4.398843 12.196000 2.425886 10.181548 29 C 9.496147 4.954639 11.030361 2.425344 9.232171 30 C 10.333592 5.214842 12.182859 2.807516 10.175448 31 C 11.602960 6.615055 13.456918 4.231942 11.308779 32 H 4.774167 4.222687 4.849894 5.680290 5.927427 33 H 3.264500 3.767056 6.110238 4.726866 3.892501 34 H 2.652829 4.400663 5.198685 5.989951 4.133869 35 H 6.309570 4.888706 5.714704 4.851288 6.497585 36 H 5.961470 5.810187 4.315859 6.356926 6.441925 37 H 6.871429 4.718511 5.940374 5.300181 7.527915 38 H 3.745893 5.583141 5.079761 5.658137 3.234429 39 H 4.634276 7.200963 3.375646 7.382559 4.214905 40 H 4.573895 8.510997 2.162222 10.002276 5.849977 41 H 5.592643 9.380135 2.143618 9.808922 5.280812 42 H 1.081602 6.839822 4.825602 8.328375 3.146129 43 H 7.518245 1.080766 9.786183 2.939906 8.430984 44 H 3.129000 8.503458 5.765907 8.827764 1.080908 45 H 9.007145 2.709586 11.299509 2.163181 9.510368 46 H 7.761406 4.044832 8.902337 2.146002 7.578052 47 H 10.897702 5.058171 13.176328 3.410081 11.046213 48 H 9.913084 5.899808 11.207360 3.409629 9.451068 26 27 28 29 30 26 C 0.000000 27 C 2.413933 0.000000 28 C 1.383573 2.788546 0.000000 29 C 2.786730 1.384762 2.425506 0.000000 30 C 2.413801 2.414875 1.404282 1.403131 0.000000 31 C 3.715792 3.717903 2.451757 2.452554 1.424427 32 H 6.802803 6.133576 8.069158 7.511549 8.388880 33 H 5.731942 5.148563 6.866701 6.386205 7.159707 34 H 6.951308 6.561345 8.208551 7.880310 8.629519 35 H 6.222376 4.584518 7.148890 5.772894 6.965248 36 H 7.680466 6.277612 8.724975 7.513902 8.660951 37 H 6.517662 5.393850 7.582001 6.636415 7.642417 38 H 6.926572 5.433490 7.819489 6.527651 7.653373 39 H 8.749282 7.034546 9.652872 8.123663 9.382753 40 H 11.152486 10.292926 12.398657 11.628682 12.626935 41 H 11.173681 9.497066 12.119935 10.587033 11.861384 42 H 9.251735 8.791080 10.442524 10.035655 10.809681 43 H 2.900732 4.318134 4.234652 5.311933 5.287041 44 H 9.878122 8.692705 10.697280 9.608728 10.580961 45 H 1.085980 3.403381 2.132171 3.872664 3.392320 46 H 3.392328 1.084633 3.873078 2.148875 3.402262 47 H 2.147568 3.873484 1.084956 3.407452 2.157543 48 H 3.871788 2.148305 3.407449 1.085078 2.156130 31 32 33 34 35 31 C 0.000000 32 H 9.784717 0.000000 33 H 8.483534 3.324921 0.000000 34 H 10.004139 2.575496 1.777501 0.000000 35 H 8.199148 3.060749 4.257392 4.703715 0.000000 36 H 9.930052 2.502531 4.731454 4.524835 1.773857 37 H 8.934182 2.491277 4.904805 4.845387 1.770965 38 H 8.837084 4.029967 2.543291 3.487693 3.448098 39 H 10.540303 4.287019 4.498703 4.655974 3.445304 40 H 13.986269 4.533818 6.139823 4.713460 6.470858 41 H 13.011977 5.786609 6.571309 6.214365 5.496241 42 H 12.123678 4.679031 3.660290 2.548123 6.693311 43 H 6.616007 5.160557 4.577675 5.155788 5.954008 44 H 11.630746 6.868932 4.780151 5.185762 7.111877 45 H 4.581901 6.832353 5.839759 6.878764 6.719117 46 H 4.598521 5.563956 4.747431 6.131405 3.667287 47 H 2.671762 8.948882 7.710201 9.007362 8.188036 48 H 2.672807 8.042434 6.939088 8.471492 5.959635 36 37 38 39 40 36 H 0.000000 37 H 1.772055 0.000000 38 H 3.951910 4.795161 0.000000 39 H 3.075091 4.619728 2.403394 0.000000 40 H 4.990286 6.211874 6.004307 4.952516 0.000000 41 H 4.460569 6.229370 4.740782 2.503713 4.298268 42 H 6.176460 6.985906 4.555217 5.288882 4.176018 43 H 6.858058 5.701922 6.555794 8.252992 9.346867 44 H 7.130565 8.288766 3.757433 4.584910 6.632665 45 H 8.021197 6.797039 7.377364 9.222670 11.163007 46 H 5.405362 4.705804 4.619504 6.050132 9.555371 47 H 9.729325 8.531154 8.814042 10.696649 13.290192 48 H 7.732393 6.996203 6.694363 8.136882 11.992662 41 42 43 44 45 41 H 0.000000 42 H 6.060375 0.000000 43 H 10.419006 7.484989 0.000000 44 H 5.492546 4.162074 9.280931 0.000000 45 H 11.587737 9.171624 2.224241 10.199787 0.000000 46 H 8.498469 8.300068 4.794195 8.032560 4.294946 47 H 13.160797 11.212063 4.681508 11.567745 2.458075 48 H 10.558333 10.532292 6.337057 9.726263 4.957699 46 47 48 46 H 0.000000 47 H 4.958032 0.000000 48 H 2.483842 4.301560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932361 0.0608561 0.0595588 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6281594904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2668 1899. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1591 1002. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990382 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 -0.000001056 -0.000004541 -0.000002038 2 9 -0.000000734 -0.000003300 -0.000002986 3 9 0.000000538 0.000002520 -0.000004416 4 8 0.000000456 0.000002140 0.000000596 5 7 -0.000000170 -0.000001617 0.000003072 6 7 0.000000101 -0.000000282 -0.000000981 7 7 -0.000000358 0.000000213 0.000004279 8 7 -0.000000586 -0.000001840 0.000004616 9 7 0.000000836 0.000003322 0.000004871 10 6 0.000000007 0.000000162 -0.000000697 11 6 -0.000000117 -0.000000544 -0.000002976 12 6 -0.000000458 -0.000002024 0.000001173 13 6 0.000000162 0.000000792 -0.000001841 14 6 0.000000438 0.000001747 -0.000004527 15 6 -0.000000354 -0.000001782 -0.000002031 16 6 -0.000000020 -0.000000902 -0.000002864 17 6 0.000000689 0.000003138 -0.000001456 18 6 -0.000000427 -0.000001773 -0.000000268 19 6 -0.000000126 -0.000000458 -0.000003659 20 6 0.000000992 0.000003800 -0.000002408 21 6 -0.000000668 -0.000002687 0.000003301 22 6 -0.000000870 -0.000004494 -0.000000992 23 6 0.000000527 0.000002017 -0.000003679 24 6 -0.000000165 -0.000000794 0.000000855 25 6 0.000000322 0.000000601 0.000005821 26 6 -0.000000625 -0.000002254 0.000001341 27 6 0.000000367 0.000001688 0.000001359 28 6 -0.000000354 -0.000001219 0.000002549 29 6 0.000000582 0.000002759 0.000002287 30 6 0.000000386 0.000001350 0.000002906 31 6 0.000000194 0.000002330 0.000004174 32 1 -0.000000376 -0.000001904 -0.000003956 33 1 -0.000000466 -0.000002157 0.000002176 34 1 -0.000000832 -0.000003782 0.000000260 35 1 0.000000729 0.000003121 -0.000003407 36 1 0.000000618 0.000002524 -0.000005172 37 1 0.000000348 0.000001239 -0.000006103 38 1 0.000000492 0.000002267 0.000002222 39 1 0.000000984 0.000004513 -0.000000633 40 1 -0.000000382 -0.000001834 -0.000004591 41 1 0.000001258 0.000005614 -0.000002250 42 1 -0.000000994 -0.000004418 0.000002191 43 1 -0.000001348 -0.000005884 -0.000000526 44 1 0.000000259 0.000001600 0.000006969 45 1 -0.000000922 -0.000004198 0.000001066 46 1 0.000000647 0.000002833 0.000000730 47 1 -0.000000551 -0.000002331 0.000002988 48 1 0.000001028 0.000004728 0.000002657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006969 RMS 0.000002445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000047 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 30 DE= 2.59D-11 DEPred=-5.59D-12 R=-4.63D+00 Trust test=-4.63D+00 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00119 0.00265 0.00307 0.00481 0.00513 Eigenvalues --- 0.00803 0.00991 0.01313 0.01515 0.01551 Eigenvalues --- 0.01559 0.01802 0.01881 0.02029 0.02041 Eigenvalues --- 0.02115 0.02121 0.02130 0.02155 0.02171 Eigenvalues --- 0.02172 0.02204 0.02207 0.02212 0.02235 Eigenvalues --- 0.02247 0.02259 0.02267 0.02274 0.02379 Eigenvalues --- 0.02457 0.02469 0.03060 0.03137 0.03930 Eigenvalues --- 0.04849 0.05054 0.05314 0.05523 0.05636 Eigenvalues --- 0.05687 0.05885 0.06024 0.06498 0.06538 Eigenvalues --- 0.07188 0.08276 0.08352 0.09417 0.12218 Eigenvalues --- 0.14505 0.15731 0.15933 0.15998 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16014 Eigenvalues --- 0.16021 0.16059 0.16215 0.16564 0.17092 Eigenvalues --- 0.17261 0.19047 0.19927 0.21294 0.22003 Eigenvalues --- 0.22537 0.22862 0.23456 0.23880 0.24191 Eigenvalues --- 0.24217 0.24394 0.24695 0.24961 0.25003 Eigenvalues --- 0.25047 0.25573 0.26088 0.26256 0.27122 Eigenvalues --- 0.27941 0.28467 0.29787 0.30568 0.31983 Eigenvalues --- 0.32574 0.33296 0.33723 0.34314 0.34384 Eigenvalues --- 0.34484 0.34553 0.34634 0.34927 0.35336 Eigenvalues --- 0.35370 0.35393 0.35424 0.35517 0.35577 Eigenvalues --- 0.35690 0.35861 0.35955 0.36329 0.36596 Eigenvalues --- 0.37078 0.41463 0.41902 0.42266 0.42432 Eigenvalues --- 0.43110 0.43512 0.44979 0.45273 0.46170 Eigenvalues --- 0.46508 0.46751 0.47078 0.47287 0.47491 Eigenvalues --- 0.48031 0.48692 0.49670 0.51042 0.51280 Eigenvalues --- 0.52352 0.53116 0.54497 0.55488 0.59791 Eigenvalues --- 0.62766 0.64356 1.22392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.60890937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19155758D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32227 0.00000 0.00000 0.00000 0.00000 3.32227 R2 3.23526 -0.00000 0.00000 -0.00000 -0.00000 3.23526 R3 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66434 -0.00000 0.00000 -0.00000 -0.00000 2.66434 R6 1.84054 -0.00000 0.00000 -0.00000 -0.00000 1.84054 R7 2.57117 0.00000 0.00000 0.00000 0.00000 2.57117 R8 2.73606 0.00000 0.00000 0.00000 0.00000 2.73606 R9 2.54553 0.00000 0.00000 0.00000 0.00000 2.54553 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R12 2.51010 -0.00000 0.00000 -0.00000 -0.00000 2.51010 R13 2.50085 0.00000 0.00000 0.00000 0.00000 2.50085 R14 2.56036 -0.00000 0.00000 -0.00000 -0.00000 2.56036 R15 2.20902 0.00000 0.00000 0.00000 0.00000 2.20902 R16 2.94563 0.00000 0.00000 0.00000 0.00000 2.94563 R17 2.92136 0.00000 0.00000 0.00000 0.00000 2.92136 R18 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R19 2.88143 -0.00000 0.00000 -0.00000 -0.00000 2.88143 R20 2.83613 0.00000 0.00000 0.00000 0.00000 2.83613 R21 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 R22 2.06744 0.00000 0.00000 0.00000 0.00000 2.06744 R23 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R24 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R25 2.63901 -0.00000 0.00000 -0.00000 -0.00000 2.63901 R26 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 R27 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R28 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R29 2.61699 0.00000 0.00000 0.00000 0.00000 2.61699 R30 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R31 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R32 2.60144 -0.00000 0.00000 -0.00000 -0.00000 2.60144 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62228 0.00000 0.00000 0.00000 0.00000 2.62228 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62069 -0.00000 0.00000 -0.00000 -0.00000 2.62069 R37 2.04789 -0.00000 0.00000 -0.00000 -0.00000 2.04789 R38 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R39 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R40 2.65278 -0.00000 0.00000 -0.00000 -0.00000 2.65278 R41 2.65216 -0.00000 0.00000 -0.00000 -0.00000 2.65216 R42 2.04262 -0.00000 0.00000 -0.00000 -0.00000 2.04262 R43 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R44 2.05220 -0.00000 0.00000 -0.00000 -0.00000 2.05220 R45 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R46 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R47 2.65371 -0.00000 0.00000 -0.00000 -0.00000 2.65371 R48 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R49 2.65153 -0.00000 0.00000 -0.00000 -0.00000 2.65153 R50 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R51 2.69178 -0.00000 0.00000 -0.00000 -0.00000 2.69178 A1 1.55599 -0.00000 0.00000 -0.00000 -0.00000 1.55599 A2 1.86595 -0.00000 0.00000 -0.00000 -0.00000 1.86595 A3 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A4 1.91101 -0.00000 0.00000 -0.00000 -0.00000 1.91101 A5 2.26929 0.00000 0.00000 -0.00000 -0.00000 2.26929 A6 1.95307 -0.00000 0.00000 0.00000 0.00000 1.95307 A7 1.77887 0.00000 0.00000 0.00000 0.00000 1.77887 A8 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A9 1.86418 -0.00000 0.00000 -0.00000 -0.00000 1.86418 A10 1.89869 0.00000 0.00000 -0.00000 -0.00000 1.89869 A11 1.93411 0.00000 0.00000 -0.00000 -0.00000 1.93411 A12 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A13 1.91289 0.00000 0.00000 0.00000 0.00000 1.91289 A14 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A15 1.93600 0.00000 0.00000 0.00000 0.00000 1.93600 A16 1.95646 -0.00000 0.00000 -0.00000 -0.00000 1.95646 A17 1.84979 0.00000 0.00000 0.00000 0.00000 1.84979 A18 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A19 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A20 1.87946 -0.00000 0.00000 -0.00000 -0.00000 1.87946 A21 1.93381 -0.00000 0.00000 0.00000 0.00000 1.93381 A22 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A23 1.87639 0.00000 0.00000 0.00000 0.00000 1.87639 A24 1.89424 0.00000 0.00000 -0.00000 -0.00000 1.89424 A25 1.95698 -0.00000 0.00000 -0.00000 -0.00000 1.95698 A26 1.90021 -0.00000 0.00000 -0.00000 -0.00000 1.90021 A27 2.14271 0.00000 0.00000 0.00000 0.00000 2.14271 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.02928 0.00000 0.00000 0.00000 0.00000 2.02928 A30 1.92195 -0.00000 0.00000 0.00000 0.00000 1.92195 A31 1.93280 -0.00000 0.00000 -0.00000 -0.00000 1.93280 A32 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A33 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A34 1.89256 0.00000 0.00000 0.00000 0.00000 1.89256 A35 1.89132 0.00000 0.00000 0.00000 0.00000 1.89132 A36 1.98663 -0.00000 0.00000 -0.00000 -0.00000 1.98663 A37 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11187 A38 2.18465 0.00000 0.00000 0.00000 0.00000 2.18465 A39 2.07757 0.00000 0.00000 0.00000 0.00000 2.07757 A40 2.04472 -0.00000 0.00000 -0.00000 -0.00000 2.04472 A41 2.16083 -0.00000 0.00000 -0.00000 -0.00000 2.16083 A42 2.13339 0.00000 0.00000 0.00000 0.00000 2.13339 A43 2.05345 -0.00000 0.00000 -0.00000 -0.00000 2.05345 A44 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A45 2.00041 0.00000 0.00000 -0.00000 -0.00000 2.00041 A46 2.07949 -0.00000 0.00000 0.00000 0.00000 2.07949 A47 2.20328 -0.00000 0.00000 -0.00000 -0.00000 2.20328 A48 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 A49 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12318 0.00000 0.00000 0.00000 0.00000 2.12318 A53 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A54 1.93289 -0.00000 0.00000 0.00000 0.00000 1.93289 A55 2.13562 -0.00000 0.00000 -0.00000 -0.00000 2.13562 A56 2.21464 0.00000 0.00000 0.00000 0.00000 2.21464 A57 1.92864 0.00000 0.00000 0.00000 0.00000 1.92864 A58 2.10540 -0.00000 0.00000 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-0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D121 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D122 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D123 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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=-4.036944D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746608 -1.477903 2.592277 2 9 0 -3.556021 -1.004196 1.737609 3 9 0 -6.957222 -0.992292 -1.487938 4 8 0 -0.810627 0.371694 -1.218288 5 7 0 -2.229927 1.998730 0.844746 6 7 0 1.594189 -1.032347 0.203018 7 7 0 -2.013620 2.780438 -0.247676 8 7 0 -3.903913 3.422279 0.833987 9 7 0 8.773170 0.633954 -1.723072 10 6 0 -1.520153 -0.155638 -0.119959 11 6 0 -0.846104 -1.513684 0.242123 12 6 0 -1.405504 0.829271 1.066073 13 6 0 -2.987123 -0.391639 -0.483161 14 6 0 -0.756126 -2.420101 -0.980694 15 6 0 0.509889 -1.324732 0.856966 16 6 0 -3.938740 -0.803625 0.449338 17 6 0 -3.445397 -0.192528 -1.787215 18 6 0 2.680152 -0.904137 1.040088 19 6 0 -5.274081 -1.011676 0.147033 20 6 0 -4.774826 -0.390312 -2.144626 21 6 0 -3.364493 2.387431 1.458078 22 6 0 2.403775 -1.107997 2.373186 23 6 0 -5.668999 -0.797416 -1.165867 24 6 0 3.987106 -0.576467 0.467417 25 6 0 -3.046208 3.614440 -0.197094 26 6 0 5.136759 -0.473478 1.266369 27 6 0 4.106739 -0.357574 -0.913699 28 6 0 6.365079 -0.162847 0.710483 29 6 0 5.331279 -0.046615 -1.480595 30 6 0 6.474072 0.053848 -0.672691 31 6 0 7.736692 0.372651 -1.249883 32 1 0 -1.491691 -1.979696 0.996027 33 1 0 -0.361445 1.143039 1.157821 34 1 0 -1.722335 0.377676 2.007355 35 1 0 -0.105151 -1.972232 -1.732643 36 1 0 -1.744351 -2.574598 -1.421599 37 1 0 -0.346205 -3.394238 -0.704971 38 1 0 -1.050104 1.313438 -1.284522 39 1 0 -2.722222 0.120831 -2.532728 40 1 0 -5.977301 -1.326200 0.907908 41 1 0 -5.120053 -0.233707 -3.159855 42 1 0 -3.741442 1.895109 2.344300 43 1 0 3.075755 -1.069051 3.218752 44 1 0 -3.171964 4.394601 -0.934587 45 1 0 5.072572 -0.640988 2.337431 46 1 0 3.218466 -0.435354 -1.531234 47 1 0 7.248002 -0.086442 1.336374 48 1 0 5.414643 0.121100 -2.549387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412195 0.000000 3 F 8.731149 4.687480 0.000000 4 O 4.512914 4.262346 6.301888 0.000000 5 N 4.899041 3.401955 6.060935 2.986264 0.000000 6 N 2.574000 5.374051 8.717084 3.126432 4.921697 7 N 5.815295 4.543547 6.341210 2.862051 1.360603 8 N 6.980739 4.531142 5.848288 4.804824 2.197461 9 N 9.354565 12.910027 15.815979 9.600664 11.380881 10 C 3.773965 2.883638 5.668604 1.409906 2.464901 11 C 2.839232 3.136831 6.372654 2.385101 3.822979 12 C 3.504844 2.904700 6.376726 2.404488 1.447859 13 C 4.957724 2.372908 4.139088 2.420790 2.837348 14 C 3.988993 4.151310 6.383535 2.802416 5.003038 15 C 1.758067 4.172517 7.833699 2.988027 4.307220 16 C 5.196087 1.358803 3.591638 3.734628 3.305992 17 C 6.197180 3.618760 3.614153 2.753913 3.634032 18 C 2.545013 6.275858 9.963817 4.348970 5.707335 19 C 6.515004 2.341307 2.346587 4.868289 4.337766 20 C 7.355769 4.115105 2.357216 4.141694 4.595691 21 C 5.755724 3.408513 5.745367 4.212881 1.347035 22 C 1.712027 5.994490 10.126694 5.041880 5.784383 23 C 7.466372 3.596888 1.342097 4.997334 4.867053 24 C 3.978498 7.661273 11.125405 5.172896 6.739846 25 C 6.935272 5.033367 6.179343 4.068914 2.088603 26 C 4.694713 8.721705 12.414497 6.500710 7.781879 27 C 4.983723 8.134215 11.097020 4.980471 6.985531 28 C 6.069411 10.009550 13.527924 7.449607 8.863666 29 C 6.297308 9.500416 12.324837 6.161720 8.170832 30 C 6.768318 10.369753 13.496618 7.312013 9.046811 31 C 8.188285 11.762065 14.759093 8.547377 10.313346 32 H 2.794600 2.400626 6.084166 3.300920 4.049167 33 H 3.186657 3.892568 7.420508 2.538234 2.078809 34 H 3.143403 2.311869 6.441889 3.352018 2.058429 35 H 4.435627 4.988812 6.926112 2.501249 5.189041 36 H 4.849621 3.965969 5.448129 3.097388 5.127127 37 H 3.967168 4.688435 7.077283 3.829024 5.918964 38 H 5.103854 4.558983 6.344431 0.973970 2.528911 39 H 6.391745 4.494073 4.501761 2.333427 3.895663 40 H 6.933330 2.579668 2.609946 5.839356 5.010186 41 H 8.309799 5.198558 2.597295 4.765223 5.419726 42 H 5.619724 2.967900 5.776190 4.858242 2.131684 43 H 2.446335 6.795472 11.082393 6.071823 6.572476 44 H 7.891785 6.036153 6.607041 4.673349 3.129482 45 H 4.413541 8.657039 12.628254 6.948431 7.907131 46 H 4.919384 7.543381 10.191009 4.121025 6.423008 47 H 6.766209 10.850354 14.511571 8.466268 9.717036 48 H 7.126295 10.005871 12.467131 6.370919 8.572345 6 7 8 9 10 6 N 0.000000 7 N 5.268466 0.000000 8 N 7.104290 2.270498 0.000000 9 N 7.617359 11.096803 13.229579 0.000000 10 C 3.251470 2.979995 4.403841 10.447293 0.000000 11 C 2.487618 4.476883 5.836457 10.050113 1.558760 12 C 3.634369 2.429567 3.608269 10.555704 1.545918 13 C 4.676512 3.326445 4.137796 11.869865 1.529579 14 C 2.975065 5.400390 6.880047 10.034234 2.540156 15 C 1.299555 4.943759 6.481998 8.875520 2.538156 16 C 5.543130 4.127642 4.243517 12.976080 2.567791 17 C 5.483041 3.641249 4.488627 12.246655 2.547090 18 C 1.377113 6.104582 7.881006 6.864812 4.421371 19 C 6.868529 5.016625 4.691399 14.266417 3.859541 20 C 6.818210 4.612628 4.915942 13.593198 3.840214 21 C 6.152932 2.211087 1.323395 12.669540 3.515535 22 C 2.317495 6.442222 7.917037 7.770644 4.745522 23 C 7.394791 5.196721 4.992071 14.523620 4.326514 24 C 2.450262 6.912950 8.853956 5.400904 5.554459 25 C 6.579209 1.328290 1.354885 12.284527 4.067958 26 C 3.740702 8.000514 9.853813 4.835975 6.807158 27 C 2.831128 6.910102 9.028414 4.838780 5.686187 28 C 4.875956 8.932166 10.877527 3.515108 7.928845 29 C 4.215693 7.966170 10.133079 3.516899 6.986082 30 C 5.075426 8.925013 11.014490 2.593390 8.016049 31 C 6.466474 10.093089 12.212552 1.168963 9.340503 32 H 3.324001 4.947533 5.918312 10.935814 2.138556 33 H 3.077085 2.717753 4.224794 9.591658 2.159140 34 H 4.030276 3.308063 3.925008 11.141696 2.202445 35 H 2.741884 5.332472 7.079473 9.252940 2.811227 36 H 4.020419 5.488809 6.761207 11.000179 2.756066 37 H 3.188746 6.412178 7.841594 10.021270 3.494127 38 H 3.835070 2.038506 4.132738 9.856508 1.932702 39 H 5.238848 3.577302 4.861145 11.535288 2.709771 40 H 7.609907 5.823283 5.181936 15.110945 4.721535 41 H 7.551674 5.216876 5.549416 13.994243 4.712361 42 H 6.451670 3.238444 2.153994 13.219287 3.900290 43 H 3.360214 7.261985 8.635677 7.731907 5.753580 44 H 7.311779 2.102172 2.146861 12.547924 4.908847 45 H 4.099760 8.282696 9.967335 5.639821 7.052542 46 H 2.449960 6.274039 8.438240 5.659943 4.952217 47 H 5.843358 9.823740 11.701655 3.493611 8.888545 48 H 4.847891 8.218823 10.448947 3.496501 7.353238 11 12 13 14 15 11 C 0.000000 12 C 2.545831 0.000000 13 C 2.523684 2.528293 0.000000 14 C 1.524785 3.894787 3.056067 0.000000 15 C 1.500818 2.890014 3.859494 2.485885 0.000000 16 C 3.179861 3.076361 1.394584 3.845389 4.497557 17 C 3.552462 3.653284 1.396501 3.583955 4.890589 18 C 3.666439 4.438238 5.890750 4.264940 2.218214 19 C 4.457357 4.381735 2.451890 4.864910 5.835779 20 C 4.732165 4.811268 2.440564 4.650240 6.149058 21 C 4.799951 2.533608 3.410872 5.988619 5.399289 22 C 3.907394 4.469022 6.142774 4.791149 2.435714 23 C 5.075016 5.079867 2.796999 5.177231 6.522927 24 C 4.928393 5.604885 7.041138 5.290960 3.578084 25 C 5.597412 3.470543 4.016714 6.501860 6.176754 26 C 6.158389 6.673715 8.310536 6.600358 4.722305 27 C 5.215666 5.976029 7.106996 5.282609 4.124073 28 C 7.351550 7.841728 9.430844 7.659428 5.971154 29 C 6.578762 7.255132 8.385089 6.552849 5.508500 30 C 7.541818 8.106312 9.473573 7.647944 6.309660 31 C 8.913401 9.442028 10.778321 8.944265 7.716644 32 H 1.096504 2.811161 2.635572 2.154632 2.110601 33 H 2.851591 1.094041 3.455754 4.174324 2.634317 34 H 2.731495 1.091023 2.897275 4.205895 3.033877 35 H 2.158467 4.167991 3.516424 1.090771 2.739272 36 H 2.168031 4.229616 2.681503 1.093095 3.440295 37 H 2.164110 4.700717 4.004903 1.092247 2.730458 38 H 3.219453 2.426113 2.702130 3.757398 3.738916 39 H 3.727097 3.897050 2.129207 3.568007 4.901655 40 H 5.177606 5.056916 3.427775 5.658985 6.487391 41 H 5.610564 5.725929 3.426226 5.345364 7.001531 42 H 4.941862 2.868185 3.713860 6.211984 5.536547 43 H 4.943581 5.321591 7.135932 5.843286 3.496723 44 H 6.457716 4.453606 4.811034 7.230392 7.033952 45 H 6.338978 6.763393 8.542634 6.938942 4.845344 46 H 4.563805 5.452190 6.293623 4.476572 3.718989 47 H 8.291499 8.706019 10.400078 8.653371 6.867704 48 H 7.047127 7.751611 8.667287 6.855428 6.144126 16 17 18 19 20 16 C 0.000000 17 C 2.370442 0.000000 18 C 6.645963 6.783979 0.000000 19 C 1.384849 2.785032 8.004931 0.000000 20 C 2.756541 1.390771 8.122999 2.426324 0.000000 21 C 3.395609 4.146644 6.895423 4.113307 4.762811 22 C 6.634858 7.236009 1.376624 7.994655 8.512227 23 C 2.367007 2.386707 8.636315 1.387650 1.386812 24 C 7.929121 7.776430 1.464052 9.276941 9.144883 25 C 4.553437 4.144977 7.398604 5.146142 4.776928 26 C 9.118180 9.113545 2.504314 10.484662 10.482429 27 C 8.172305 7.604277 2.480154 9.463233 8.966519 28 C 10.327027 10.123478 3.773174 11.683665 11.502212 29 C 9.498998 8.783242 3.757348 10.772844 10.133727 30 C 10.508134 9.984925 4.271438 11.824821 11.353483 31 C 11.856926 11.209248 5.695853 13.158569 12.566653 32 H 2.769488 3.841532 4.308485 3.995538 4.813400 33 H 4.133822 4.468526 3.668256 5.458798 5.721473 34 H 2.955561 4.206285 4.686207 4.243347 5.210226 35 H 4.563232 3.785177 4.072687 5.583340 4.947531 36 H 3.384094 2.949829 5.331657 4.166812 3.804951 37 H 4.577119 4.585542 4.290066 5.539538 5.541558 38 H 3.979000 2.873683 4.923033 5.029660 4.185223 39 H 3.350710 1.084880 6.557531 3.869842 2.150599 40 H 2.153857 3.867743 8.668743 1.082763 3.411714 41 H 3.840128 2.165713 8.884379 3.400657 1.083696 42 H 3.303479 4.638457 7.125561 3.953019 5.142129 43 H 7.546075 8.267612 2.220422 8.897106 9.531953 44 H 5.433668 4.673702 8.137765 5.900561 5.189293 45 H 9.208425 9.474682 2.734231 10.582461 10.822334 46 H 7.435314 6.673197 2.668564 8.675948 8.016919 47 H 11.244749 11.140774 4.649910 12.612420 12.520307 48 H 9.865762 8.898291 4.627406 11.081637 10.210322 21 22 23 24 25 21 C 0.000000 22 C 6.806494 0.000000 23 C 4.726424 8.819923 0.000000 24 C 7.988248 2.534052 9.795754 0.000000 25 C 2.084813 7.655721 5.223219 8.214182 0.000000 26 C 8.971780 3.016099 11.080844 1.403792 9.263571 27 C 8.305401 3.777147 9.788877 1.403463 8.213104 28 C 10.085999 4.398843 12.196000 2.425885 10.181548 29 C 9.496148 4.954638 11.030362 2.425344 9.232172 30 C 10.333593 5.214841 12.182859 2.807516 10.175448 31 C 11.602960 6.615054 13.456919 4.231942 11.308779 32 H 4.774168 4.222687 4.849894 5.680290 5.927429 33 H 3.264500 3.767057 6.110238 4.726865 3.892502 34 H 2.652830 4.400663 5.198686 5.989951 4.133870 35 H 6.309570 4.888706 5.714703 4.851288 6.497587 36 H 5.961471 5.810187 4.315859 6.356926 6.441928 37 H 6.871430 4.718510 5.940375 5.300180 7.527916 38 H 3.745893 5.583141 5.079761 5.658137 3.234431 39 H 4.634277 7.200963 3.375646 7.382559 4.214909 40 H 4.573895 8.510998 2.162222 10.002277 5.849979 41 H 5.592644 9.380135 2.143618 9.808921 5.280816 42 H 1.081602 6.839823 4.825602 8.328375 3.146130 43 H 7.518246 1.080766 9.786183 2.939906 8.430985 44 H 3.129000 8.503459 5.765910 8.827764 1.080908 45 H 9.007144 2.709585 11.299509 2.163181 9.510366 46 H 7.761407 4.044832 8.902338 2.146002 7.578054 47 H 10.897702 5.058170 13.176328 3.410081 11.046213 48 H 9.913085 5.899808 11.207361 3.409628 9.451069 26 27 28 29 30 26 C 0.000000 27 C 2.413933 0.000000 28 C 1.383573 2.788546 0.000000 29 C 2.786730 1.384762 2.425506 0.000000 30 C 2.413801 2.414874 1.404282 1.403131 0.000000 31 C 3.715792 3.717903 2.451757 2.452554 1.424427 32 H 6.802802 6.133576 8.069158 7.511549 8.388879 33 H 5.731942 5.148564 6.866701 6.386206 7.159707 34 H 6.951308 6.561345 8.208551 7.880310 8.629519 35 H 6.222376 4.584519 7.148890 5.772894 6.965248 36 H 7.680466 6.277612 8.724975 7.513902 8.660951 37 H 6.517661 5.393849 7.582001 6.636414 7.642416 38 H 6.926571 5.433491 7.819489 6.527652 7.653374 39 H 8.749281 7.034546 9.652872 8.123663 9.382753 40 H 11.152486 10.292928 12.398658 11.628683 12.626936 41 H 11.173681 9.497066 12.119934 10.587033 11.861383 42 H 9.251735 8.791080 10.442524 10.035656 10.809682 43 H 2.900731 4.318134 4.234652 5.311933 5.287040 44 H 9.878121 8.692706 10.697279 9.608729 10.580961 45 H 1.085979 3.403381 2.132171 3.872664 3.392320 46 H 3.392328 1.084633 3.873078 2.148875 3.402262 47 H 2.147568 3.873484 1.084956 3.407452 2.157543 48 H 3.871787 2.148305 3.407449 1.085078 2.156130 31 32 33 34 35 31 C 0.000000 32 H 9.784717 0.000000 33 H 8.483534 3.324922 0.000000 34 H 10.004139 2.575497 1.777501 0.000000 35 H 8.199148 3.060749 4.257391 4.703715 0.000000 36 H 9.930052 2.502531 4.731454 4.524835 1.773857 37 H 8.934181 2.491277 4.904804 4.845388 1.770965 38 H 8.837085 4.029966 2.543291 3.487693 3.448097 39 H 10.540303 4.287019 4.498703 4.655975 3.445302 40 H 13.986270 4.533820 6.139823 4.713461 6.470859 41 H 13.011977 5.786609 6.571309 6.214366 5.496239 42 H 12.123679 4.679032 3.660290 2.548123 6.693311 43 H 6.616006 5.160556 4.577676 5.155789 5.954008 44 H 11.630747 6.868934 4.780151 5.185763 7.111878 45 H 4.581901 6.832353 5.839758 6.878763 6.719117 46 H 4.598521 5.563957 4.747431 6.131406 3.667287 47 H 2.671762 8.948881 7.710201 9.007361 8.188036 48 H 2.672807 8.042434 6.939088 8.471492 5.959635 36 37 38 39 40 36 H 0.000000 37 H 1.772055 0.000000 38 H 3.951910 4.795161 0.000000 39 H 3.075090 4.619726 2.403394 0.000000 40 H 4.990287 6.211876 6.004307 4.952516 0.000000 41 H 4.460568 6.229370 4.740782 2.503713 4.298268 42 H 6.176460 6.985906 4.555216 5.288883 4.176017 43 H 6.858057 5.701921 6.555795 8.252992 9.346868 44 H 7.130568 8.288767 3.757434 4.584914 6.632667 45 H 8.021197 6.797039 7.377363 9.222669 11.163008 46 H 5.405362 4.705803 4.619505 6.050132 9.555373 47 H 9.729324 8.531153 8.814042 10.696648 13.290193 48 H 7.732393 6.996202 6.694364 8.136882 11.992663 41 42 43 44 45 41 H 0.000000 42 H 6.060376 0.000000 43 H 10.419006 7.484991 0.000000 44 H 5.492550 4.162075 9.280932 0.000000 45 H 11.587736 9.171624 2.224240 10.199786 0.000000 46 H 8.498468 8.300069 4.794195 8.032562 4.294946 47 H 13.160796 11.212063 4.681508 11.567744 2.458074 48 H 10.558333 10.532293 6.337056 9.726265 4.957698 46 47 48 46 H 0.000000 47 H 4.958032 0.000000 48 H 2.483842 4.301560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932361 0.0608561 0.0595588 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6281456845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 810 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2901 1150. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990382 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 -0.000000980 -0.000004949 -0.000002210 2 9 -0.000000684 -0.000003282 -0.000003078 3 9 0.000000601 0.000002532 -0.000004408 4 8 0.000000453 0.000002185 0.000000570 5 7 -0.000000526 -0.000001667 0.000002872 6 7 -0.000000174 -0.000000461 -0.000001009 7 7 0.000000282 0.000000601 0.000004654 8 7 -0.000000268 -0.000001487 0.000005113 9 7 0.000000583 0.000003261 0.000004983 10 6 0.000000063 0.000000136 -0.000000669 11 6 -0.000000073 -0.000000476 -0.000002818 12 6 -0.000000450 -0.000002046 0.000001157 13 6 0.000000174 0.000000771 -0.000001669 14 6 0.000000435 0.000001740 -0.000004491 15 6 -0.000000371 -0.000001436 -0.000002025 16 6 -0.000000168 -0.000000939 -0.000002847 17 6 0.000000730 0.000003150 -0.000001507 18 6 -0.000000380 -0.000001982 -0.000000360 19 6 -0.000000057 -0.000000414 -0.000003770 20 6 0.000000844 0.000003772 -0.000002429 21 6 -0.000000725 -0.000002793 0.000003186 22 6 -0.000001021 -0.000004172 -0.000000752 23 6 0.000000502 0.000001969 -0.000003502 24 6 -0.000000198 -0.000000837 0.000000777 25 6 -0.000000203 -0.000000101 0.000005373 26 6 -0.000000533 -0.000002252 0.000001464 27 6 0.000000331 0.000001710 0.000001246 28 6 -0.000000297 -0.000001231 0.000002635 29 6 0.000000481 0.000002770 0.000002236 30 6 0.000000185 0.000001298 0.000002988 31 6 0.000000829 0.000002486 0.000003893 32 1 -0.000000360 -0.000001896 -0.000004007 33 1 -0.000000533 -0.000002162 0.000002164 34 1 -0.000000845 -0.000003712 0.000000193 35 1 0.000000732 0.000003119 -0.000003418 36 1 0.000000619 0.000002517 -0.000005185 37 1 0.000000342 0.000001239 -0.000006115 38 1 0.000000500 0.000002294 0.000002176 39 1 0.000001025 0.000004535 -0.000000668 40 1 -0.000000340 -0.000001817 -0.000004631 41 1 0.000001265 0.000005625 -0.000002287 42 1 -0.000001002 -0.000004391 0.000002161 43 1 -0.000001271 -0.000005831 -0.000000441 44 1 0.000000283 0.000001606 0.000006966 45 1 -0.000000940 -0.000004204 0.000001140 46 1 0.000000607 0.000002816 0.000000721 47 1 -0.000000509 -0.000002324 0.000003014 48 1 0.000001040 0.000004731 0.000002611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006966 RMS 0.000002444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000040 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 31 DE= -1.96D-11 DEPred=-4.04D-12 R= 4.84D+00 Trust test= 4.84D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00119 0.00264 0.00308 0.00481 0.00514 Eigenvalues --- 0.00802 0.00990 0.01311 0.01514 0.01551 Eigenvalues --- 0.01556 0.01802 0.01882 0.02029 0.02041 Eigenvalues --- 0.02115 0.02121 0.02130 0.02155 0.02171 Eigenvalues --- 0.02172 0.02203 0.02207 0.02212 0.02235 Eigenvalues --- 0.02247 0.02259 0.02267 0.02275 0.02378 Eigenvalues --- 0.02457 0.02470 0.03063 0.03169 0.03930 Eigenvalues --- 0.04851 0.05058 0.05318 0.05525 0.05636 Eigenvalues --- 0.05688 0.05881 0.06002 0.06505 0.06540 Eigenvalues --- 0.07184 0.08278 0.08355 0.09420 0.12200 Eigenvalues --- 0.14507 0.15724 0.15935 0.15997 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16011 0.16014 Eigenvalues --- 0.16020 0.16060 0.16217 0.16571 0.17098 Eigenvalues --- 0.17242 0.19048 0.19930 0.21276 0.22003 Eigenvalues --- 0.22533 0.22854 0.23451 0.23882 0.24186 Eigenvalues --- 0.24216 0.24408 0.24695 0.24962 0.25000 Eigenvalues --- 0.25047 0.25606 0.26092 0.26259 0.27116 Eigenvalues --- 0.27941 0.28461 0.29787 0.30561 0.31966 Eigenvalues --- 0.32606 0.33292 0.33720 0.34316 0.34391 Eigenvalues --- 0.34484 0.34552 0.34628 0.34930 0.35335 Eigenvalues --- 0.35369 0.35392 0.35424 0.35519 0.35577 Eigenvalues --- 0.35691 0.35860 0.35953 0.36325 0.36580 Eigenvalues --- 0.37079 0.41458 0.41980 0.42266 0.42440 Eigenvalues --- 0.43119 0.43499 0.44953 0.45301 0.46149 Eigenvalues --- 0.46505 0.46756 0.47088 0.47296 0.47485 Eigenvalues --- 0.48020 0.48701 0.49653 0.51063 0.51276 Eigenvalues --- 0.52358 0.53118 0.54489 0.55486 0.59802 Eigenvalues --- 0.62783 0.64344 1.22367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.63906711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19293214D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32227 0.00000 0.00000 -0.00000 -0.00000 3.32227 R2 3.23526 0.00000 0.00000 0.00000 0.00000 3.23526 R3 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66434 0.00000 0.00000 0.00000 0.00000 2.66434 R6 1.84054 0.00000 0.00000 0.00000 0.00000 1.84054 R7 2.57117 -0.00000 0.00000 -0.00000 -0.00000 2.57117 R8 2.73606 -0.00000 0.00000 -0.00000 -0.00000 2.73606 R9 2.54553 0.00000 0.00000 -0.00000 -0.00000 2.54553 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R12 2.51010 -0.00000 0.00000 -0.00000 -0.00000 2.51010 R13 2.50085 -0.00000 0.00000 -0.00000 -0.00000 2.50085 R14 2.56036 0.00000 0.00000 0.00000 0.00000 2.56036 R15 2.20902 -0.00000 0.00000 -0.00000 -0.00000 2.20902 R16 2.94563 0.00000 0.00000 -0.00000 -0.00000 2.94563 R17 2.92136 -0.00000 0.00000 -0.00000 -0.00000 2.92136 R18 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R19 2.88143 -0.00000 0.00000 0.00000 0.00000 2.88143 R20 2.83613 -0.00000 0.00000 -0.00000 -0.00000 2.83613 R21 2.07209 -0.00000 0.00000 -0.00000 -0.00000 2.07209 R22 2.06744 -0.00000 0.00000 -0.00000 -0.00000 2.06744 R23 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R24 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R25 2.63901 0.00000 0.00000 0.00000 0.00000 2.63901 R26 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R27 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 R28 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 R29 2.61699 -0.00000 0.00000 -0.00000 -0.00000 2.61699 R30 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R31 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R32 2.60144 0.00000 0.00000 0.00000 0.00000 2.60144 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62228 -0.00000 0.00000 -0.00000 -0.00000 2.62228 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62069 0.00000 0.00000 0.00000 0.00000 2.62069 R37 2.04789 0.00000 0.00000 0.00000 0.00000 2.04789 R38 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R39 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R40 2.65278 0.00000 0.00000 0.00000 0.00000 2.65278 R41 2.65216 0.00000 0.00000 0.00000 0.00000 2.65216 R42 2.04262 0.00000 0.00000 0.00000 0.00000 2.04262 R43 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R44 2.05220 0.00000 0.00000 0.00000 0.00000 2.05220 R45 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R46 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R47 2.65371 0.00000 0.00000 0.00000 0.00000 2.65371 R48 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R49 2.65153 0.00000 0.00000 0.00000 0.00000 2.65153 R50 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R51 2.69178 0.00000 0.00000 0.00000 0.00000 2.69178 A1 1.55599 0.00000 0.00000 0.00000 0.00000 1.55599 A2 1.86595 0.00000 0.00000 0.00000 0.00000 1.86595 A3 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 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-0.00000 -0.00009 D122 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D123 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.969750D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7581 -DE/DX = 0.0 ! ! R2 R(1,22) 1.712 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3588 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3421 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4099 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3606 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4479 -DE/DX = 0.0 ! ! R9 R(5,21) 1.347 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2996 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3771 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3283 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3234 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3549 -DE/DX = 0.0 ! ! R15 R(9,31) 1.169 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5588 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5459 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5296 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5248 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5008 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0965 -DE/DX = 0.0 ! ! R22 R(12,33) 1.094 -DE/DX = 0.0 ! ! R23 R(12,34) 1.091 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3946 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3965 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0908 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0931 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0922 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3848 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3908 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0849 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3766 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4641 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3877 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3868 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0816 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0808 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4038 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4035 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0809 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3836 -DE/DX = 0.0 ! ! R44 R(26,45) 1.086 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3848 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0846 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4043 -DE/DX = 0.0 ! ! R48 R(28,47) 1.085 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4031 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0851 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4244 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.1516 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.9108 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.7534 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4929 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.0209 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.9029 -DE/DX = 0.0 ! ! A7 A(5,7,25) 101.9215 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.225 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8099 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7868 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.8164 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1686 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.6005 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5852 -DE/DX = 0.0 ! ! A15 A(10,11,14) 110.9248 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.0968 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9849 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.4914 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.4808 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.6854 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.799 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9391 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5092 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5319 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1269 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8741 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.7682 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.9614 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2692 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.1199 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7411 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4798 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.6338 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.4358 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3645 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8256 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.0011 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1714 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0361 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1536 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8065 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2344 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.6538 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.1107 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6151 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.1461 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.2388 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2426 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0972 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.66 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4704 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.649 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.8806 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.7466 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.3618 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8897 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.5028 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6307 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.8641 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5418 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4816 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9765 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.6604 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.731 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.6087 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.5976 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.1741 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.2262 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9888 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1059 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9051 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8816 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.639 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.4793 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9528 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.4313 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.6158 -DE/DX = 0.0 ! ! A78 A(27,29,30) 120.0387 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3901 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.5712 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.5294 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1624 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.3082 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9714 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0185 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4309 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.0848 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3902 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.875 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.0021 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -45.1067 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 76.6728 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1368 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9854 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.2979 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.0287 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.8601 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.7872 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.8862 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.0547 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.3847 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.0864 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3419 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.1292 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3396 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.1526 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0284 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.9576 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.3111 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.1724 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0983 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.3993 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4783 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.95 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.2185 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.8185 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.9646 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.2116 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.1746 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.0423 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.8907 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.0722 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.8553 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.6601 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.9112 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.2164 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.5723 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.8564 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.4488 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.2601 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.8314 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.8634 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.5582 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.0323 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.8088 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.6008 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.839 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 125.7514 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.1332 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.0386 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1086 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.8146 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.0136 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.9436 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.2522 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.576 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.494 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 102.335 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.123 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.3865 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 47.1555 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -13.8591 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.6829 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.1098 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.3793 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4985 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.229 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.5536 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.8447 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0624 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.5394 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.5169 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.3392 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2347 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6214 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0848 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9509 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.677 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3587 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2969 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.7275 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.6264 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.1958 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -178.0226 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 1.9755 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 1.8975 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -178.1043 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9523 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0715 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1925 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7837 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8954 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0807 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0696 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9544 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.9923 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.1847 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.0095 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.8134 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.9831 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.105 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.0151 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8968 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0319 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.944 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.7931 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.119 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0171 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9967 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8932 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0864 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0297 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9401 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.9425 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0273 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0054 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9644 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9743 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0559 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746608 -1.477903 2.592277 2 9 0 -3.556021 -1.004196 1.737609 3 9 0 -6.957222 -0.992292 -1.487938 4 8 0 -0.810627 0.371694 -1.218288 5 7 0 -2.229927 1.998730 0.844746 6 7 0 1.594189 -1.032347 0.203018 7 7 0 -2.013620 2.780438 -0.247676 8 7 0 -3.903913 3.422279 0.833987 9 7 0 8.773170 0.633954 -1.723072 10 6 0 -1.520153 -0.155638 -0.119959 11 6 0 -0.846104 -1.513684 0.242123 12 6 0 -1.405504 0.829271 1.066073 13 6 0 -2.987123 -0.391639 -0.483161 14 6 0 -0.756126 -2.420101 -0.980694 15 6 0 0.509889 -1.324732 0.856966 16 6 0 -3.938740 -0.803625 0.449338 17 6 0 -3.445397 -0.192528 -1.787215 18 6 0 2.680152 -0.904137 1.040088 19 6 0 -5.274081 -1.011676 0.147033 20 6 0 -4.774826 -0.390312 -2.144626 21 6 0 -3.364493 2.387431 1.458078 22 6 0 2.403775 -1.107997 2.373186 23 6 0 -5.668999 -0.797416 -1.165867 24 6 0 3.987106 -0.576467 0.467417 25 6 0 -3.046208 3.614440 -0.197094 26 6 0 5.136759 -0.473478 1.266369 27 6 0 4.106739 -0.357574 -0.913699 28 6 0 6.365079 -0.162847 0.710483 29 6 0 5.331279 -0.046615 -1.480595 30 6 0 6.474072 0.053848 -0.672691 31 6 0 7.736692 0.372651 -1.249883 32 1 0 -1.491691 -1.979696 0.996027 33 1 0 -0.361445 1.143039 1.157821 34 1 0 -1.722335 0.377676 2.007355 35 1 0 -0.105151 -1.972232 -1.732643 36 1 0 -1.744351 -2.574598 -1.421599 37 1 0 -0.346205 -3.394238 -0.704971 38 1 0 -1.050104 1.313438 -1.284522 39 1 0 -2.722222 0.120831 -2.532728 40 1 0 -5.977301 -1.326200 0.907908 41 1 0 -5.120053 -0.233707 -3.159855 42 1 0 -3.741442 1.895109 2.344300 43 1 0 3.075755 -1.069051 3.218752 44 1 0 -3.171964 4.394601 -0.934587 45 1 0 5.072572 -0.640988 2.337431 46 1 0 3.218466 -0.435354 -1.531234 47 1 0 7.248002 -0.086442 1.336374 48 1 0 5.414643 0.121100 -2.549387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412195 0.000000 3 F 8.731149 4.687480 0.000000 4 O 4.512914 4.262346 6.301888 0.000000 5 N 4.899041 3.401955 6.060935 2.986264 0.000000 6 N 2.574000 5.374051 8.717084 3.126432 4.921697 7 N 5.815295 4.543547 6.341210 2.862051 1.360603 8 N 6.980739 4.531142 5.848288 4.804824 2.197461 9 N 9.354565 12.910027 15.815979 9.600664 11.380881 10 C 3.773965 2.883638 5.668604 1.409906 2.464901 11 C 2.839232 3.136831 6.372654 2.385101 3.822979 12 C 3.504844 2.904700 6.376726 2.404488 1.447859 13 C 4.957724 2.372908 4.139088 2.420790 2.837348 14 C 3.988993 4.151310 6.383535 2.802416 5.003038 15 C 1.758067 4.172517 7.833699 2.988027 4.307220 16 C 5.196087 1.358803 3.591638 3.734628 3.305992 17 C 6.197180 3.618760 3.614153 2.753913 3.634032 18 C 2.545013 6.275858 9.963817 4.348970 5.707335 19 C 6.515004 2.341307 2.346587 4.868289 4.337766 20 C 7.355769 4.115105 2.357216 4.141694 4.595691 21 C 5.755724 3.408513 5.745367 4.212881 1.347035 22 C 1.712027 5.994490 10.126694 5.041880 5.784383 23 C 7.466372 3.596888 1.342097 4.997334 4.867053 24 C 3.978498 7.661273 11.125405 5.172896 6.739846 25 C 6.935272 5.033367 6.179343 4.068914 2.088603 26 C 4.694713 8.721705 12.414497 6.500710 7.781879 27 C 4.983723 8.134215 11.097020 4.980471 6.985531 28 C 6.069411 10.009550 13.527924 7.449607 8.863666 29 C 6.297308 9.500416 12.324837 6.161720 8.170832 30 C 6.768318 10.369753 13.496618 7.312013 9.046811 31 C 8.188285 11.762065 14.759093 8.547377 10.313346 32 H 2.794600 2.400626 6.084166 3.300920 4.049167 33 H 3.186657 3.892568 7.420508 2.538234 2.078809 34 H 3.143403 2.311869 6.441889 3.352018 2.058429 35 H 4.435627 4.988812 6.926112 2.501249 5.189041 36 H 4.849621 3.965969 5.448129 3.097388 5.127127 37 H 3.967168 4.688435 7.077283 3.829024 5.918964 38 H 5.103854 4.558983 6.344431 0.973970 2.528911 39 H 6.391745 4.494073 4.501761 2.333427 3.895663 40 H 6.933330 2.579668 2.609946 5.839356 5.010186 41 H 8.309799 5.198558 2.597295 4.765223 5.419726 42 H 5.619724 2.967900 5.776190 4.858242 2.131684 43 H 2.446335 6.795472 11.082393 6.071823 6.572476 44 H 7.891785 6.036153 6.607041 4.673349 3.129482 45 H 4.413541 8.657039 12.628254 6.948431 7.907131 46 H 4.919384 7.543381 10.191009 4.121025 6.423008 47 H 6.766209 10.850354 14.511571 8.466268 9.717036 48 H 7.126295 10.005871 12.467131 6.370919 8.572345 6 7 8 9 10 6 N 0.000000 7 N 5.268466 0.000000 8 N 7.104290 2.270498 0.000000 9 N 7.617359 11.096803 13.229579 0.000000 10 C 3.251470 2.979995 4.403841 10.447293 0.000000 11 C 2.487618 4.476883 5.836457 10.050113 1.558760 12 C 3.634369 2.429567 3.608269 10.555704 1.545918 13 C 4.676512 3.326445 4.137796 11.869865 1.529579 14 C 2.975065 5.400390 6.880047 10.034234 2.540156 15 C 1.299555 4.943759 6.481998 8.875520 2.538156 16 C 5.543130 4.127642 4.243517 12.976080 2.567791 17 C 5.483041 3.641249 4.488627 12.246655 2.547090 18 C 1.377113 6.104582 7.881006 6.864812 4.421371 19 C 6.868529 5.016625 4.691399 14.266417 3.859541 20 C 6.818210 4.612628 4.915942 13.593198 3.840214 21 C 6.152932 2.211087 1.323395 12.669540 3.515535 22 C 2.317495 6.442222 7.917037 7.770644 4.745522 23 C 7.394791 5.196721 4.992071 14.523620 4.326514 24 C 2.450262 6.912950 8.853956 5.400904 5.554459 25 C 6.579209 1.328290 1.354885 12.284527 4.067958 26 C 3.740702 8.000514 9.853813 4.835975 6.807158 27 C 2.831128 6.910102 9.028414 4.838780 5.686187 28 C 4.875956 8.932166 10.877527 3.515108 7.928845 29 C 4.215693 7.966170 10.133079 3.516899 6.986082 30 C 5.075426 8.925013 11.014490 2.593390 8.016049 31 C 6.466474 10.093089 12.212552 1.168963 9.340503 32 H 3.324001 4.947533 5.918312 10.935814 2.138556 33 H 3.077085 2.717753 4.224794 9.591658 2.159140 34 H 4.030276 3.308063 3.925008 11.141696 2.202445 35 H 2.741884 5.332472 7.079473 9.252940 2.811227 36 H 4.020419 5.488809 6.761207 11.000179 2.756066 37 H 3.188746 6.412178 7.841594 10.021270 3.494127 38 H 3.835070 2.038506 4.132738 9.856508 1.932702 39 H 5.238848 3.577302 4.861145 11.535288 2.709771 40 H 7.609907 5.823283 5.181936 15.110945 4.721535 41 H 7.551674 5.216876 5.549416 13.994243 4.712361 42 H 6.451670 3.238444 2.153994 13.219287 3.900290 43 H 3.360214 7.261985 8.635677 7.731907 5.753580 44 H 7.311779 2.102172 2.146861 12.547924 4.908847 45 H 4.099760 8.282696 9.967335 5.639821 7.052542 46 H 2.449960 6.274039 8.438240 5.659943 4.952217 47 H 5.843358 9.823740 11.701655 3.493611 8.888545 48 H 4.847891 8.218823 10.448947 3.496501 7.353238 11 12 13 14 15 11 C 0.000000 12 C 2.545831 0.000000 13 C 2.523684 2.528293 0.000000 14 C 1.524785 3.894787 3.056067 0.000000 15 C 1.500818 2.890014 3.859494 2.485885 0.000000 16 C 3.179861 3.076361 1.394584 3.845389 4.497557 17 C 3.552462 3.653284 1.396501 3.583955 4.890589 18 C 3.666439 4.438238 5.890750 4.264940 2.218214 19 C 4.457357 4.381735 2.451890 4.864910 5.835779 20 C 4.732165 4.811268 2.440564 4.650240 6.149058 21 C 4.799951 2.533608 3.410872 5.988619 5.399289 22 C 3.907394 4.469022 6.142774 4.791149 2.435714 23 C 5.075016 5.079867 2.796999 5.177231 6.522927 24 C 4.928393 5.604885 7.041138 5.290960 3.578084 25 C 5.597412 3.470543 4.016714 6.501860 6.176754 26 C 6.158389 6.673715 8.310536 6.600358 4.722305 27 C 5.215666 5.976029 7.106996 5.282609 4.124073 28 C 7.351550 7.841728 9.430844 7.659428 5.971154 29 C 6.578762 7.255132 8.385089 6.552849 5.508500 30 C 7.541818 8.106312 9.473573 7.647944 6.309660 31 C 8.913401 9.442028 10.778321 8.944265 7.716644 32 H 1.096504 2.811161 2.635572 2.154632 2.110601 33 H 2.851591 1.094041 3.455754 4.174324 2.634317 34 H 2.731495 1.091023 2.897275 4.205895 3.033877 35 H 2.158467 4.167991 3.516424 1.090771 2.739272 36 H 2.168031 4.229616 2.681503 1.093095 3.440295 37 H 2.164110 4.700717 4.004903 1.092247 2.730458 38 H 3.219453 2.426113 2.702130 3.757398 3.738916 39 H 3.727097 3.897050 2.129207 3.568007 4.901655 40 H 5.177606 5.056916 3.427775 5.658985 6.487391 41 H 5.610564 5.725929 3.426226 5.345364 7.001531 42 H 4.941862 2.868185 3.713860 6.211984 5.536547 43 H 4.943581 5.321591 7.135932 5.843286 3.496723 44 H 6.457716 4.453606 4.811034 7.230392 7.033952 45 H 6.338978 6.763393 8.542634 6.938942 4.845344 46 H 4.563805 5.452190 6.293623 4.476572 3.718989 47 H 8.291499 8.706019 10.400078 8.653371 6.867704 48 H 7.047127 7.751611 8.667287 6.855428 6.144126 16 17 18 19 20 16 C 0.000000 17 C 2.370442 0.000000 18 C 6.645963 6.783979 0.000000 19 C 1.384849 2.785032 8.004931 0.000000 20 C 2.756541 1.390771 8.122999 2.426324 0.000000 21 C 3.395609 4.146644 6.895423 4.113307 4.762811 22 C 6.634858 7.236009 1.376624 7.994655 8.512227 23 C 2.367007 2.386707 8.636315 1.387650 1.386812 24 C 7.929121 7.776430 1.464052 9.276941 9.144883 25 C 4.553437 4.144977 7.398604 5.146142 4.776928 26 C 9.118180 9.113545 2.504314 10.484662 10.482429 27 C 8.172305 7.604277 2.480154 9.463233 8.966519 28 C 10.327027 10.123478 3.773174 11.683665 11.502212 29 C 9.498998 8.783242 3.757348 10.772844 10.133727 30 C 10.508134 9.984925 4.271438 11.824821 11.353483 31 C 11.856926 11.209248 5.695853 13.158569 12.566653 32 H 2.769488 3.841532 4.308485 3.995538 4.813400 33 H 4.133822 4.468526 3.668256 5.458798 5.721473 34 H 2.955561 4.206285 4.686207 4.243347 5.210226 35 H 4.563232 3.785177 4.072687 5.583340 4.947531 36 H 3.384094 2.949829 5.331657 4.166812 3.804951 37 H 4.577119 4.585542 4.290066 5.539538 5.541558 38 H 3.979000 2.873683 4.923033 5.029660 4.185223 39 H 3.350710 1.084880 6.557531 3.869842 2.150599 40 H 2.153857 3.867743 8.668743 1.082763 3.411714 41 H 3.840128 2.165713 8.884379 3.400657 1.083696 42 H 3.303479 4.638457 7.125561 3.953019 5.142129 43 H 7.546075 8.267612 2.220422 8.897106 9.531953 44 H 5.433668 4.673702 8.137765 5.900561 5.189293 45 H 9.208425 9.474682 2.734231 10.582461 10.822334 46 H 7.435314 6.673197 2.668564 8.675948 8.016919 47 H 11.244749 11.140774 4.649910 12.612420 12.520307 48 H 9.865762 8.898291 4.627406 11.081637 10.210322 21 22 23 24 25 21 C 0.000000 22 C 6.806494 0.000000 23 C 4.726424 8.819923 0.000000 24 C 7.988248 2.534052 9.795754 0.000000 25 C 2.084813 7.655721 5.223219 8.214182 0.000000 26 C 8.971780 3.016099 11.080844 1.403792 9.263571 27 C 8.305401 3.777147 9.788877 1.403463 8.213104 28 C 10.085999 4.398843 12.196000 2.425885 10.181548 29 C 9.496148 4.954638 11.030362 2.425344 9.232172 30 C 10.333593 5.214841 12.182859 2.807516 10.175448 31 C 11.602960 6.615054 13.456919 4.231942 11.308779 32 H 4.774168 4.222687 4.849894 5.680290 5.927429 33 H 3.264500 3.767057 6.110238 4.726865 3.892502 34 H 2.652830 4.400663 5.198686 5.989951 4.133870 35 H 6.309570 4.888706 5.714703 4.851288 6.497587 36 H 5.961471 5.810187 4.315859 6.356926 6.441928 37 H 6.871430 4.718510 5.940375 5.300180 7.527916 38 H 3.745893 5.583141 5.079761 5.658137 3.234431 39 H 4.634277 7.200963 3.375646 7.382559 4.214909 40 H 4.573895 8.510998 2.162222 10.002277 5.849979 41 H 5.592644 9.380135 2.143618 9.808921 5.280816 42 H 1.081602 6.839823 4.825602 8.328375 3.146130 43 H 7.518246 1.080766 9.786183 2.939906 8.430985 44 H 3.129000 8.503459 5.765910 8.827764 1.080908 45 H 9.007144 2.709585 11.299509 2.163181 9.510366 46 H 7.761407 4.044832 8.902338 2.146002 7.578054 47 H 10.897702 5.058170 13.176328 3.410081 11.046213 48 H 9.913085 5.899808 11.207361 3.409628 9.451069 26 27 28 29 30 26 C 0.000000 27 C 2.413933 0.000000 28 C 1.383573 2.788546 0.000000 29 C 2.786730 1.384762 2.425506 0.000000 30 C 2.413801 2.414874 1.404282 1.403131 0.000000 31 C 3.715792 3.717903 2.451757 2.452554 1.424427 32 H 6.802802 6.133576 8.069158 7.511549 8.388879 33 H 5.731942 5.148564 6.866701 6.386206 7.159707 34 H 6.951308 6.561345 8.208551 7.880310 8.629519 35 H 6.222376 4.584519 7.148890 5.772894 6.965248 36 H 7.680466 6.277612 8.724975 7.513902 8.660951 37 H 6.517661 5.393849 7.582001 6.636414 7.642416 38 H 6.926571 5.433491 7.819489 6.527652 7.653374 39 H 8.749281 7.034546 9.652872 8.123663 9.382753 40 H 11.152486 10.292928 12.398658 11.628683 12.626936 41 H 11.173681 9.497066 12.119934 10.587033 11.861383 42 H 9.251735 8.791080 10.442524 10.035656 10.809682 43 H 2.900731 4.318134 4.234652 5.311933 5.287040 44 H 9.878121 8.692706 10.697279 9.608729 10.580961 45 H 1.085979 3.403381 2.132171 3.872664 3.392320 46 H 3.392328 1.084633 3.873078 2.148875 3.402262 47 H 2.147568 3.873484 1.084956 3.407452 2.157543 48 H 3.871787 2.148305 3.407449 1.085078 2.156130 31 32 33 34 35 31 C 0.000000 32 H 9.784717 0.000000 33 H 8.483534 3.324922 0.000000 34 H 10.004139 2.575497 1.777501 0.000000 35 H 8.199148 3.060749 4.257391 4.703715 0.000000 36 H 9.930052 2.502531 4.731454 4.524835 1.773857 37 H 8.934181 2.491277 4.904804 4.845388 1.770965 38 H 8.837085 4.029966 2.543291 3.487693 3.448097 39 H 10.540303 4.287019 4.498703 4.655975 3.445302 40 H 13.986270 4.533820 6.139823 4.713461 6.470859 41 H 13.011977 5.786609 6.571309 6.214366 5.496239 42 H 12.123679 4.679032 3.660290 2.548123 6.693311 43 H 6.616006 5.160556 4.577676 5.155789 5.954008 44 H 11.630747 6.868934 4.780151 5.185763 7.111878 45 H 4.581901 6.832353 5.839758 6.878763 6.719117 46 H 4.598521 5.563957 4.747431 6.131406 3.667287 47 H 2.671762 8.948881 7.710201 9.007361 8.188036 48 H 2.672807 8.042434 6.939088 8.471492 5.959635 36 37 38 39 40 36 H 0.000000 37 H 1.772055 0.000000 38 H 3.951910 4.795161 0.000000 39 H 3.075090 4.619726 2.403394 0.000000 40 H 4.990287 6.211876 6.004307 4.952516 0.000000 41 H 4.460568 6.229370 4.740782 2.503713 4.298268 42 H 6.176460 6.985906 4.555216 5.288883 4.176017 43 H 6.858057 5.701921 6.555795 8.252992 9.346868 44 H 7.130568 8.288767 3.757434 4.584914 6.632667 45 H 8.021197 6.797039 7.377363 9.222669 11.163008 46 H 5.405362 4.705803 4.619505 6.050132 9.555373 47 H 9.729324 8.531153 8.814042 10.696648 13.290193 48 H 7.732393 6.996202 6.694364 8.136882 11.992663 41 42 43 44 45 41 H 0.000000 42 H 6.060376 0.000000 43 H 10.419006 7.484991 0.000000 44 H 5.492550 4.162075 9.280932 0.000000 45 H 11.587736 9.171624 2.224240 10.199786 0.000000 46 H 8.498468 8.300069 4.794195 8.032562 4.294946 47 H 13.160796 11.212063 4.681508 11.567744 2.458074 48 H 10.558333 10.532293 6.337056 9.726265 4.957698 46 47 48 46 H 0.000000 47 H 4.958032 0.000000 48 H 2.483842 4.301560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932361 0.0608561 0.0595588 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58873 -24.55215 -24.54017 -18.99506 -14.29404 Alpha occ. eigenvalues -- -14.23145 -14.20353 -14.19507 -14.19011 -10.16900 Alpha occ. eigenvalues -- -10.16530 -10.15605 -10.14156 -10.14051 -10.12775 Alpha occ. eigenvalues -- -10.12162 -10.11833 -10.11274 -10.10840 -10.10452 Alpha occ. eigenvalues -- -10.10121 -10.10048 -10.09358 -10.09180 -10.08993 Alpha occ. eigenvalues -- -10.08814 -10.08803 -10.08739 -10.08177 -10.08164 Alpha occ. eigenvalues -- -10.06220 -7.94283 -5.85419 -5.85019 -5.84626 Alpha occ. eigenvalues -- -1.22278 -1.21487 -1.05900 -1.01571 -0.94535 Alpha occ. eigenvalues -- -0.88698 -0.86686 -0.84949 -0.84266 -0.82386 Alpha occ. eigenvalues -- -0.79769 -0.78070 -0.76885 -0.74429 -0.73701 Alpha occ. eigenvalues -- -0.73509 -0.71550 -0.69939 -0.64453 -0.62921 Alpha occ. eigenvalues -- -0.60987 -0.60780 -0.60278 -0.59582 -0.57880 Alpha occ. eigenvalues -- -0.56932 -0.55860 -0.53443 -0.52699 -0.51499 Alpha occ. eigenvalues -- -0.51365 -0.50795 -0.48850 -0.48650 -0.46960 Alpha occ. eigenvalues -- -0.46647 -0.45170 -0.44555 -0.44268 -0.43494 Alpha occ. eigenvalues -- -0.42934 -0.42604 -0.42225 -0.41495 -0.41277 Alpha occ. eigenvalues -- -0.40732 -0.40504 -0.40176 -0.39937 -0.39346 Alpha occ. eigenvalues -- -0.38417 -0.37748 -0.37278 -0.36465 -0.35949 Alpha occ. eigenvalues -- -0.34853 -0.34615 -0.34110 -0.33714 -0.33363 Alpha occ. eigenvalues -- -0.33179 -0.33055 -0.32505 -0.32264 -0.32035 Alpha occ. eigenvalues -- -0.30203 -0.30087 -0.28310 -0.28125 -0.26477 Alpha occ. eigenvalues -- -0.26220 -0.26040 -0.25603 -0.25323 -0.24898 Alpha occ. eigenvalues -- -0.24622 -0.23262 -0.21440 Alpha virt. eigenvalues -- -0.08944 -0.06025 -0.04608 -0.04324 -0.03665 Alpha virt. eigenvalues -- -0.03432 -0.01708 0.00570 0.00825 0.01004 Alpha virt. eigenvalues -- 0.05348 0.06108 0.07444 0.07869 0.08661 Alpha virt. eigenvalues -- 0.09792 0.10292 0.10414 0.10880 0.11305 Alpha virt. eigenvalues -- 0.12146 0.12307 0.13038 0.13308 0.14241 Alpha virt. eigenvalues -- 0.14536 0.14923 0.14994 0.15190 0.16189 Alpha virt. eigenvalues -- 0.16618 0.16951 0.17698 0.18522 0.18946 Alpha virt. eigenvalues -- 0.19341 0.19582 0.19876 0.20763 0.21669 Alpha virt. eigenvalues -- 0.22433 0.22838 0.23514 0.24480 0.25177 Alpha virt. eigenvalues -- 0.27087 0.28241 0.28457 0.29171 0.30253 Alpha virt. eigenvalues -- 0.31385 0.31657 0.32001 0.33525 0.34492 Alpha virt. eigenvalues -- 0.35973 0.36637 0.37197 0.38003 0.39422 Alpha virt. eigenvalues -- 0.40330 0.41457 0.42568 0.43500 0.46305 Alpha virt. eigenvalues -- 0.47155 0.48271 0.49129 0.49493 0.49922 Alpha virt. eigenvalues -- 0.50283 0.50609 0.50853 0.51914 0.52313 Alpha virt. eigenvalues -- 0.52670 0.53217 0.54052 0.54194 0.54895 Alpha virt. eigenvalues -- 0.55118 0.55922 0.56326 0.56784 0.56940 Alpha virt. eigenvalues -- 0.56979 0.57495 0.57773 0.58255 0.59196 Alpha virt. eigenvalues -- 0.59321 0.59605 0.60358 0.60544 0.61454 Alpha virt. eigenvalues -- 0.62171 0.62627 0.63217 0.63743 0.63970 Alpha virt. eigenvalues -- 0.64223 0.64517 0.65206 0.65540 0.66047 Alpha virt. eigenvalues -- 0.67114 0.68312 0.69824 0.70158 0.71222 Alpha virt. eigenvalues -- 0.71459 0.71874 0.72525 0.73037 0.73219 Alpha virt. eigenvalues -- 0.74781 0.75348 0.76149 0.76437 0.76639 Alpha virt. eigenvalues -- 0.76776 0.77187 0.78293 0.78782 0.79101 Alpha virt. eigenvalues -- 0.80045 0.80402 0.80432 0.80719 0.80844 Alpha virt. eigenvalues -- 0.81770 0.82160 0.83486 0.83633 0.84163 Alpha virt. eigenvalues -- 0.84616 0.85032 0.85604 0.85885 0.86241 Alpha virt. eigenvalues -- 0.86999 0.87347 0.87663 0.88155 0.88714 Alpha virt. eigenvalues -- 0.89954 0.91554 0.91896 0.92673 0.93198 Alpha virt. eigenvalues -- 0.93554 0.95213 0.95370 0.95539 0.97232 Alpha virt. eigenvalues -- 0.97754 0.99084 0.99667 1.00397 1.01180 Alpha virt. eigenvalues -- 1.02314 1.02838 1.04535 1.05877 1.08115 Alpha virt. eigenvalues -- 1.08408 1.10302 1.10819 1.11768 1.12565 Alpha virt. eigenvalues -- 1.13867 1.14540 1.15399 1.16079 1.16782 Alpha virt. eigenvalues -- 1.17307 1.18097 1.19066 1.19852 1.20406 Alpha virt. eigenvalues -- 1.20966 1.21995 1.22797 1.23399 1.24926 Alpha virt. eigenvalues -- 1.26148 1.26692 1.28254 1.28765 1.30084 Alpha virt. eigenvalues -- 1.30432 1.30676 1.31224 1.32346 1.32905 Alpha virt. eigenvalues -- 1.33270 1.33885 1.34325 1.35211 1.35679 Alpha virt. eigenvalues -- 1.35981 1.36454 1.37068 1.38280 1.39579 Alpha virt. eigenvalues -- 1.40525 1.41065 1.41493 1.42710 1.44143 Alpha virt. eigenvalues -- 1.44541 1.45863 1.47304 1.47975 1.48337 Alpha virt. eigenvalues -- 1.49704 1.50955 1.52587 1.52790 1.54621 Alpha virt. eigenvalues -- 1.57211 1.57700 1.59005 1.60035 1.61485 Alpha virt. eigenvalues -- 1.62651 1.63596 1.64808 1.67466 1.69274 Alpha virt. eigenvalues -- 1.70413 1.71706 1.72962 1.73065 1.74028 Alpha virt. eigenvalues -- 1.74391 1.74943 1.75774 1.76782 1.78038 Alpha virt. eigenvalues -- 1.78340 1.78663 1.78852 1.79658 1.80602 Alpha virt. eigenvalues -- 1.80806 1.81151 1.82773 1.83730 1.84131 Alpha virt. eigenvalues -- 1.85216 1.85672 1.86238 1.87202 1.88303 Alpha virt. eigenvalues -- 1.89331 1.89943 1.90416 1.91021 1.91739 Alpha virt. eigenvalues -- 1.91907 1.92153 1.92487 1.92960 1.94549 Alpha virt. eigenvalues -- 1.94878 1.96641 1.96909 1.97008 1.97841 Alpha virt. eigenvalues -- 1.98647 1.99500 2.01526 2.02177 2.03170 Alpha virt. eigenvalues -- 2.03905 2.04115 2.04820 2.05269 2.06323 Alpha virt. eigenvalues -- 2.07710 2.07840 2.08812 2.09228 2.10145 Alpha virt. eigenvalues -- 2.10891 2.11294 2.13096 2.13689 2.14347 Alpha virt. eigenvalues -- 2.17547 2.18527 2.20194 2.20981 2.22199 Alpha virt. 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-0.006661 0.000000 -0.008904 -0.008825 -0.000147 -0.000133 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 0.006405 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.363700 -0.000000 0.003847 0.000552 0.000002 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.004260 0.000000 -0.035229 -0.034633 0.001495 0.001546 25 C 0.000000 0.404926 0.000000 -0.000000 0.000000 0.000000 26 C 0.001708 -0.000000 0.369489 0.003760 -0.026670 0.000486 27 C -0.000194 -0.000000 0.004198 0.374740 0.000520 -0.026209 28 C 0.000075 -0.000000 -0.029904 0.000498 0.374953 0.003467 29 C 0.000001 -0.000000 0.000554 -0.032021 0.003391 0.375754 30 C -0.000001 0.000000 0.002541 0.002466 -0.035581 -0.036567 31 C 0.000000 0.000000 -0.000181 -0.000150 -0.003509 -0.003764 32 H -0.000003 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000005 -0.000000 0.000003 0.000000 -0.000000 34 H 0.000000 0.000006 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000155 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 -0.000096 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.479309 -0.000000 0.000538 -0.000006 0.000001 0.000000 44 H -0.000000 0.497331 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000538 -0.000000 0.559113 -0.000152 -0.004069 0.000018 46 H -0.000006 -0.000000 -0.000152 0.509258 0.000016 -0.003580 47 H 0.000001 -0.000000 -0.004069 0.000016 0.515690 -0.000146 48 H 0.000000 0.000000 0.000018 -0.003580 -0.000146 0.513909 Mulliken charges: 1 1 S 0.274778 2 F -0.336084 3 F -0.324437 4 O -0.608381 5 N -0.265255 6 N -0.470523 7 N -0.333416 8 N -0.495942 9 N -0.501905 10 C 0.295680 11 C -0.121165 12 C -0.104397 13 C -0.021496 14 C -0.377411 15 C 0.061945 16 C 0.380536 17 C -0.150814 18 C 0.294857 19 C -0.281743 20 C -0.214083 21 C 0.252134 22 C -0.406260 23 C 0.428286 24 C 0.066071 25 C 0.210892 26 C -0.157372 27 C -0.151087 28 C -0.136081 29 C -0.131098 30 C 0.064942 31 C 0.262133 32 H 0.132989 33 H 0.179006 34 H 0.155927 35 H 0.166752 36 H 0.129733 37 H 0.138475 38 H 0.358168 39 H 0.161944 40 H 0.188299 41 H 0.171779 42 H 0.189336 43 H 0.190482 44 H 0.173694 45 H 0.138188 46 H 0.174107 47 H 0.173312 48 H 0.174507 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.274778 2 F -0.336084 3 F -0.324437 4 O -0.250212 5 N -0.265255 6 N -0.470523 7 N -0.333416 8 N -0.495942 9 N -0.501905 10 C 0.295680 11 C 0.011824 12 C 0.230536 13 C -0.021496 14 C 0.057548 15 C 0.061945 16 C 0.380536 17 C 0.011130 18 C 0.294857 19 C -0.093444 20 C -0.042304 21 C 0.441470 22 C -0.215778 23 C 0.428286 24 C 0.066071 25 C 0.384586 26 C -0.019184 27 C 0.023020 28 C 0.037231 29 C 0.043409 30 C 0.064942 31 C 0.262133 Electronic spatial extent (au): = 17512.4925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8311 Y= -2.4811 Z= 4.0753 Tot= 6.7900 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.6711 YY= -187.9845 ZZ= -168.2300 XY= -0.6585 XZ= 24.8340 YZ= -4.2951 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.7092 YY= 13.9774 ZZ= 33.7318 XY= -0.6585 XZ= 24.8340 YZ= -4.2951 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -600.7680 YYY= 27.6931 ZZZ= -45.1970 XYY= 8.1935 XXY= -100.5382 XXZ= 202.9640 XZZ= -26.6647 YZZ= 16.1341 YYZ= -38.9176 XYZ= 28.8950 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26006.0141 YYYY= -2560.3122 ZZZZ= -2017.4053 XXXY= -78.6408 XXXZ= 1726.7432 YYYX= 505.2244 YYYZ= -18.0149 ZZZX= 90.8580 ZZZY= 71.4476 XXYY= -3806.2903 XXZZ= -3496.7285 YYZZ= -788.2509 XXYZ= 22.5786 YYXZ= 66.4596 ZZXY= 53.6146 N-N= 3.103628145685D+03 E-N=-1.040963156614D+04 KE= 1.783688575947D+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=n-hexane)\\gaussian input\\0,1\S,0.74660751 75,-1.4779030778,2.5922772224\F,-3.5560210434,-1.0041963334,1.73760921 5\F,-6.9572216124,-0.9922916081,-1.4879384873\O,-0.8106267895,0.371693 5615,-1.2182883616\N,-2.2299273276,1.9987300104,0.8447457555\N,1.59418 86823,-1.0323465292,0.2030178309\N,-2.0136200004,2.780438487,-0.247675 6923\N,-3.9039131665,3.4222793286,0.8339874579\N,8.7731700625,0.633953 9639,-1.72307152\C,-1.520153263,-0.155638198,-0.1199586664\C,-0.846104 2852,-1.5136837944,0.2421227451\C,-1.405504035,0.8292705569,1.06607310 89\C,-2.9871226407,-0.3916390586,-0.4831610334\C,-0.7561257812,-2.4201 007957,-0.9806942629\C,0.5098892034,-1.3247318095,0.8569663314\C,-3.93 87401865,-0.8036252428,0.4493381476\C,-3.4453966473,-0.1925277684,-1.7 872146669\C,2.6801518034,-0.9041365129,1.0400878553\C,-5.2740806006,-1 .0116757736,0.1470332066\C,-4.7748262885,-0.3903123762,-2.1446256987\C ,-3.3644927071,2.3874313345,1.458077724\C,2.403775274,-1.1079971495,2. 3731862849\C,-5.6689991142,-0.7974157218,-1.165866552\C,3.987105992,-0 .5764670176,0.4674168573\C,-3.0462081561,3.614439607,-0.1970938079\C,5 .13675859,-0.4734782018,1.2663694747\C,4.106739183,-0.3575741523,-0.91 36992152\C,6.3650792669,-0.1628465842,0.7104834165\C,5.3312791777,-0.0 466150858,-1.4805950081\C,6.4740721595,0.0538481335,-0.6726912054\C,7. 736691638,0.3726507448,-1.2498827475\H,-1.4916907336,-1.9796960072,0.9 96026553\H,-0.3614453768,1.143038561,1.1578208712\H,-1.722334641,0.377 6756836,2.0073551662\H,-0.1051513003,-1.9722324545,-1.7326431376\H,-1. 7443511309,-2.5745981286,-1.4215992218\H,-0.3462045868,-3.3942384143,- 0.7049705236\H,-1.0501043733,1.3134375062,-1.2845222766\H,-2.722221906 ,0.1208310267,-2.5327280718\H,-5.9773011422,-1.3262000318,0.9079079817 \H,-5.120053156,-0.2337072336,-3.1598550891\H,-3.7414422575,1.89510917 85,2.3443003192\H,3.0757546144,-1.0690510094,3.2187519726\H,-3.1719642 189,4.3946011126,-0.9345865988\H,5.072572026,-0.6409879452,2.337430633 8\H,3.2184657753,-0.4353536367,-1.5312340292\H,7.2480020162,-0.0864422 035,1.3363743871\H,5.4146434862,0.1211000598,-2.5493866451\\Version=ES 64L-G16RevA.03\HF=-1795.2799038\RMSD=4.631e-09\RMSF=2.444e-06\Dipole=- 1.9007081,-0.9761527,1.6033519\Quadrupole=-35.4706238,10.3918276,25.07 87961,-0.4895509,18.4634859,-3.1932682\PG=C01 [X(C22H17F2N5O1S1)]\\@ AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 7 hours 22 minutes 4.9 seconds. Elapsed time: 0 days 1 hours 50 minutes 42.4 seconds. File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 13 15:18:39 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-71056.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7466075175,-1.4779030778,2.5922772224 F,0,-3.5560210434,-1.0041963334,1.737609215 F,0,-6.9572216124,-0.9922916081,-1.4879384873 O,0,-0.8106267895,0.3716935615,-1.2182883616 N,0,-2.2299273276,1.9987300104,0.8447457555 N,0,1.5941886823,-1.0323465292,0.2030178309 N,0,-2.0136200004,2.780438487,-0.2476756923 N,0,-3.9039131665,3.4222793286,0.8339874579 N,0,8.7731700625,0.6339539639,-1.72307152 C,0,-1.520153263,-0.155638198,-0.1199586664 C,0,-0.8461042852,-1.5136837944,0.2421227451 C,0,-1.405504035,0.8292705569,1.0660731089 C,0,-2.9871226407,-0.3916390586,-0.4831610334 C,0,-0.7561257812,-2.4201007957,-0.9806942629 C,0,0.5098892034,-1.3247318095,0.8569663314 C,0,-3.9387401865,-0.8036252428,0.4493381476 C,0,-3.4453966473,-0.1925277684,-1.7872146669 C,0,2.6801518034,-0.9041365129,1.0400878553 C,0,-5.2740806006,-1.0116757736,0.1470332066 C,0,-4.7748262885,-0.3903123762,-2.1446256987 C,0,-3.3644927071,2.3874313345,1.458077724 C,0,2.403775274,-1.1079971495,2.3731862849 C,0,-5.6689991142,-0.7974157218,-1.165866552 C,0,3.987105992,-0.5764670176,0.4674168573 C,0,-3.0462081561,3.614439607,-0.1970938079 C,0,5.13675859,-0.4734782018,1.2663694747 C,0,4.106739183,-0.3575741523,-0.9136992152 C,0,6.3650792669,-0.1628465842,0.7104834165 C,0,5.3312791777,-0.0466150858,-1.4805950081 C,0,6.4740721595,0.0538481335,-0.6726912054 C,0,7.736691638,0.3726507448,-1.2498827475 H,0,-1.4916907336,-1.9796960072,0.996026553 H,0,-0.3614453768,1.143038561,1.1578208712 H,0,-1.722334641,0.3776756836,2.0073551662 H,0,-0.1051513003,-1.9722324545,-1.7326431376 H,0,-1.7443511309,-2.5745981286,-1.4215992218 H,0,-0.3462045868,-3.3942384143,-0.7049705236 H,0,-1.0501043733,1.3134375062,-1.2845222766 H,0,-2.722221906,0.1208310267,-2.5327280718 H,0,-5.9773011422,-1.3262000318,0.9079079817 H,0,-5.120053156,-0.2337072336,-3.1598550891 H,0,-3.7414422575,1.8951091785,2.3443003192 H,0,3.0757546144,-1.0690510094,3.2187519726 H,0,-3.1719642189,4.3946011126,-0.9345865988 H,0,5.072572026,-0.6409879452,2.3374306338 H,0,3.2184657753,-0.4353536367,-1.5312340292 H,0,7.2480020162,-0.0864422035,1.3363743871 H,0,5.4146434862,0.1211000598,-2.5493866451 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7581 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.712 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3588 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3421 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4099 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.974 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3606 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4479 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.347 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2996 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3771 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3283 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3234 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3549 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.169 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5588 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5459 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5296 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5248 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5008 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0965 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.094 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.091 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3946 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3965 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0908 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0931 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0922 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3848 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3908 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0849 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3766 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4641 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3877 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0828 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3868 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0837 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0816 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0808 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4038 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4035 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0809 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3836 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.086 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3848 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0846 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4043 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.085 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4031 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0851 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4244 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.1516 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 106.9108 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 119.7534 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.4929 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.0209 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 111.9029 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 101.9215 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.225 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 106.8099 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.7868 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.8164 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1686 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.6005 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.5852 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 110.9248 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 112.0968 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 105.9849 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.4914 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.4808 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.6854 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 110.799 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.9391 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.5092 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.5319 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 112.1269 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 108.8741 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.7682 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.9614 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.2692 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.1199 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7411 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.4798 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.6338 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.4358 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.3645 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.8256 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 121.0011 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.1714 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.0361 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.1536 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.8065 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.2344 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.6538 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 120.1107 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.6151 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.1461 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.2388 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.2426 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0972 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.66 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4704 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.649 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 119.8806 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.7466 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.3618 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.8897 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.5028 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.6307 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.8641 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5418 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4816 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 121.9765 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.6604 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.731 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.6087 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 115.5976 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.1741 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.2262 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9888 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.1059 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.9051 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.8816 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.639 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.4793 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9528 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.4313 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.6158 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 120.0387 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.3901 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.5712 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.5294 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1624 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.3082 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9714 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.0185 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.4309 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -179.0848 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3902 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) -179.875 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -164.0021 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -45.1067 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 76.6728 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 172.1368 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.9854 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -59.2979 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 60.0287 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 177.8601 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 109.7872 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -130.8862 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -13.0547 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.3847 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.0864 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -171.3419 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 9.1292 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.3396 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.1526 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.0284 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) 179.9576 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.3111 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.1724 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 1.0983 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.3993 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4783 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) -179.95 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -53.2185 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 70.8185 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -171.9646 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.2116 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -47.1746 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 70.0423 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 66.8907 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -169.0722 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -51.8553 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 73.6601 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -45.9112 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -166.2164 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -169.5723 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 70.8564 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -49.4488 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -48.2601 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -167.8314 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 71.8634 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -174.5582 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 5.0323 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 67.8088 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -112.6008 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -53.839 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 125.7514 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.1332 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.0386 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.1086 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -60.8146 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 179.0136 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.9436 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -179.2522 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.576 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.494 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 102.335 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -77.123 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -133.3865 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 47.1555 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -13.8591 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 166.6829 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.1098 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.3793 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.4985 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.229 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.5536 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.8447 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.0624 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.5394 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.5169 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.3392 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.2347 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.6214 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.0848 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9509 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.677 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.3587 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.2969 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) 179.7275 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.6264 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.1958 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -178.0226 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 1.9755 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 1.8975 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -178.1043 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) 179.9523 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) -0.0715 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.1925 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.7837 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.8954 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0807 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.0696 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.9544 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.9923 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.1847 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.0095 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.8134 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) -179.9831 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) 0.105 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) 0.0151 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.8968 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.0319 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.944 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.7931 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.119 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) -0.0171 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.9967 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.8932 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0864 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) 0.0297 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9401 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.9425 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.0273 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) -0.0054 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9644 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9743 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0559 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 0.746608 -1.477903 2.592277 2 9 0 -3.556021 -1.004196 1.737609 3 9 0 -6.957222 -0.992292 -1.487938 4 8 0 -0.810627 0.371694 -1.218288 5 7 0 -2.229927 1.998730 0.844746 6 7 0 1.594189 -1.032347 0.203018 7 7 0 -2.013620 2.780438 -0.247676 8 7 0 -3.903913 3.422279 0.833987 9 7 0 8.773170 0.633954 -1.723072 10 6 0 -1.520153 -0.155638 -0.119959 11 6 0 -0.846104 -1.513684 0.242123 12 6 0 -1.405504 0.829271 1.066073 13 6 0 -2.987123 -0.391639 -0.483161 14 6 0 -0.756126 -2.420101 -0.980694 15 6 0 0.509889 -1.324732 0.856966 16 6 0 -3.938740 -0.803625 0.449338 17 6 0 -3.445397 -0.192528 -1.787215 18 6 0 2.680152 -0.904137 1.040088 19 6 0 -5.274081 -1.011676 0.147033 20 6 0 -4.774826 -0.390312 -2.144626 21 6 0 -3.364493 2.387431 1.458078 22 6 0 2.403775 -1.107997 2.373186 23 6 0 -5.668999 -0.797416 -1.165867 24 6 0 3.987106 -0.576467 0.467417 25 6 0 -3.046208 3.614440 -0.197094 26 6 0 5.136759 -0.473478 1.266369 27 6 0 4.106739 -0.357574 -0.913699 28 6 0 6.365079 -0.162847 0.710483 29 6 0 5.331279 -0.046615 -1.480595 30 6 0 6.474072 0.053848 -0.672691 31 6 0 7.736692 0.372651 -1.249883 32 1 0 -1.491691 -1.979696 0.996027 33 1 0 -0.361445 1.143039 1.157821 34 1 0 -1.722335 0.377676 2.007355 35 1 0 -0.105151 -1.972232 -1.732643 36 1 0 -1.744351 -2.574598 -1.421599 37 1 0 -0.346205 -3.394238 -0.704971 38 1 0 -1.050104 1.313438 -1.284522 39 1 0 -2.722222 0.120831 -2.532728 40 1 0 -5.977301 -1.326200 0.907908 41 1 0 -5.120053 -0.233707 -3.159855 42 1 0 -3.741442 1.895109 2.344300 43 1 0 3.075755 -1.069051 3.218752 44 1 0 -3.171964 4.394601 -0.934587 45 1 0 5.072572 -0.640988 2.337431 46 1 0 3.218466 -0.435354 -1.531234 47 1 0 7.248002 -0.086442 1.336374 48 1 0 5.414643 0.121100 -2.549387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412195 0.000000 3 F 8.731149 4.687480 0.000000 4 O 4.512914 4.262346 6.301888 0.000000 5 N 4.899041 3.401955 6.060935 2.986264 0.000000 6 N 2.574000 5.374051 8.717084 3.126432 4.921697 7 N 5.815295 4.543547 6.341210 2.862051 1.360603 8 N 6.980739 4.531142 5.848288 4.804824 2.197461 9 N 9.354565 12.910027 15.815979 9.600664 11.380881 10 C 3.773965 2.883638 5.668604 1.409906 2.464901 11 C 2.839232 3.136831 6.372654 2.385101 3.822979 12 C 3.504844 2.904700 6.376726 2.404488 1.447859 13 C 4.957724 2.372908 4.139088 2.420790 2.837348 14 C 3.988993 4.151310 6.383535 2.802416 5.003038 15 C 1.758067 4.172517 7.833699 2.988027 4.307220 16 C 5.196087 1.358803 3.591638 3.734628 3.305992 17 C 6.197180 3.618760 3.614153 2.753913 3.634032 18 C 2.545013 6.275858 9.963817 4.348970 5.707335 19 C 6.515004 2.341307 2.346587 4.868289 4.337766 20 C 7.355769 4.115105 2.357216 4.141694 4.595691 21 C 5.755724 3.408513 5.745367 4.212881 1.347035 22 C 1.712027 5.994490 10.126694 5.041880 5.784383 23 C 7.466372 3.596888 1.342097 4.997334 4.867053 24 C 3.978498 7.661273 11.125405 5.172896 6.739846 25 C 6.935272 5.033367 6.179343 4.068914 2.088603 26 C 4.694713 8.721705 12.414497 6.500710 7.781879 27 C 4.983723 8.134215 11.097020 4.980471 6.985531 28 C 6.069411 10.009550 13.527924 7.449607 8.863666 29 C 6.297308 9.500416 12.324837 6.161720 8.170832 30 C 6.768318 10.369753 13.496618 7.312013 9.046811 31 C 8.188285 11.762065 14.759093 8.547377 10.313346 32 H 2.794600 2.400626 6.084166 3.300920 4.049167 33 H 3.186657 3.892568 7.420508 2.538234 2.078809 34 H 3.143403 2.311869 6.441889 3.352018 2.058429 35 H 4.435627 4.988812 6.926112 2.501249 5.189041 36 H 4.849621 3.965969 5.448129 3.097388 5.127127 37 H 3.967168 4.688435 7.077283 3.829024 5.918964 38 H 5.103854 4.558983 6.344431 0.973970 2.528911 39 H 6.391745 4.494073 4.501761 2.333427 3.895663 40 H 6.933330 2.579668 2.609946 5.839356 5.010186 41 H 8.309799 5.198558 2.597295 4.765223 5.419726 42 H 5.619724 2.967900 5.776190 4.858242 2.131684 43 H 2.446335 6.795472 11.082393 6.071823 6.572476 44 H 7.891785 6.036153 6.607041 4.673349 3.129482 45 H 4.413541 8.657039 12.628254 6.948431 7.907131 46 H 4.919384 7.543381 10.191009 4.121025 6.423008 47 H 6.766209 10.850354 14.511571 8.466268 9.717036 48 H 7.126295 10.005871 12.467131 6.370919 8.572345 6 7 8 9 10 6 N 0.000000 7 N 5.268466 0.000000 8 N 7.104290 2.270498 0.000000 9 N 7.617359 11.096803 13.229579 0.000000 10 C 3.251470 2.979995 4.403841 10.447293 0.000000 11 C 2.487618 4.476883 5.836457 10.050113 1.558760 12 C 3.634369 2.429567 3.608269 10.555704 1.545918 13 C 4.676512 3.326445 4.137796 11.869865 1.529579 14 C 2.975065 5.400390 6.880047 10.034234 2.540156 15 C 1.299555 4.943759 6.481998 8.875520 2.538156 16 C 5.543130 4.127642 4.243517 12.976080 2.567791 17 C 5.483041 3.641249 4.488627 12.246655 2.547090 18 C 1.377113 6.104582 7.881006 6.864812 4.421371 19 C 6.868529 5.016625 4.691399 14.266417 3.859541 20 C 6.818210 4.612628 4.915942 13.593198 3.840214 21 C 6.152932 2.211087 1.323395 12.669540 3.515535 22 C 2.317495 6.442222 7.917037 7.770644 4.745522 23 C 7.394791 5.196721 4.992071 14.523620 4.326514 24 C 2.450262 6.912950 8.853956 5.400904 5.554459 25 C 6.579209 1.328290 1.354885 12.284527 4.067958 26 C 3.740702 8.000514 9.853813 4.835975 6.807158 27 C 2.831128 6.910102 9.028414 4.838780 5.686187 28 C 4.875956 8.932166 10.877527 3.515108 7.928845 29 C 4.215693 7.966170 10.133079 3.516899 6.986082 30 C 5.075426 8.925013 11.014490 2.593390 8.016049 31 C 6.466474 10.093089 12.212552 1.168963 9.340503 32 H 3.324001 4.947533 5.918312 10.935814 2.138556 33 H 3.077085 2.717753 4.224794 9.591658 2.159140 34 H 4.030276 3.308063 3.925008 11.141696 2.202445 35 H 2.741884 5.332472 7.079473 9.252940 2.811227 36 H 4.020419 5.488809 6.761207 11.000179 2.756066 37 H 3.188746 6.412178 7.841594 10.021270 3.494127 38 H 3.835070 2.038506 4.132738 9.856508 1.932702 39 H 5.238848 3.577302 4.861145 11.535288 2.709771 40 H 7.609907 5.823283 5.181936 15.110945 4.721535 41 H 7.551674 5.216876 5.549416 13.994243 4.712361 42 H 6.451670 3.238444 2.153994 13.219287 3.900290 43 H 3.360214 7.261985 8.635677 7.731907 5.753580 44 H 7.311779 2.102172 2.146861 12.547924 4.908847 45 H 4.099760 8.282696 9.967335 5.639821 7.052542 46 H 2.449960 6.274039 8.438240 5.659943 4.952217 47 H 5.843358 9.823740 11.701655 3.493611 8.888545 48 H 4.847891 8.218823 10.448947 3.496501 7.353238 11 12 13 14 15 11 C 0.000000 12 C 2.545831 0.000000 13 C 2.523684 2.528293 0.000000 14 C 1.524785 3.894787 3.056067 0.000000 15 C 1.500818 2.890014 3.859494 2.485885 0.000000 16 C 3.179861 3.076361 1.394584 3.845389 4.497557 17 C 3.552462 3.653284 1.396501 3.583955 4.890589 18 C 3.666439 4.438238 5.890750 4.264940 2.218214 19 C 4.457357 4.381735 2.451890 4.864910 5.835779 20 C 4.732165 4.811268 2.440564 4.650240 6.149058 21 C 4.799951 2.533608 3.410872 5.988619 5.399289 22 C 3.907394 4.469022 6.142774 4.791149 2.435714 23 C 5.075016 5.079867 2.796999 5.177231 6.522927 24 C 4.928393 5.604885 7.041138 5.290960 3.578084 25 C 5.597412 3.470543 4.016714 6.501860 6.176754 26 C 6.158389 6.673715 8.310536 6.600358 4.722305 27 C 5.215666 5.976029 7.106996 5.282609 4.124073 28 C 7.351550 7.841728 9.430844 7.659428 5.971154 29 C 6.578762 7.255132 8.385089 6.552849 5.508500 30 C 7.541818 8.106312 9.473573 7.647944 6.309660 31 C 8.913401 9.442028 10.778321 8.944265 7.716644 32 H 1.096504 2.811161 2.635572 2.154632 2.110601 33 H 2.851591 1.094041 3.455754 4.174324 2.634317 34 H 2.731495 1.091023 2.897275 4.205895 3.033877 35 H 2.158467 4.167991 3.516424 1.090771 2.739272 36 H 2.168031 4.229616 2.681503 1.093095 3.440295 37 H 2.164110 4.700717 4.004903 1.092247 2.730458 38 H 3.219453 2.426113 2.702130 3.757398 3.738916 39 H 3.727097 3.897050 2.129207 3.568007 4.901655 40 H 5.177606 5.056916 3.427775 5.658985 6.487391 41 H 5.610564 5.725929 3.426226 5.345364 7.001531 42 H 4.941862 2.868185 3.713860 6.211984 5.536547 43 H 4.943581 5.321591 7.135932 5.843286 3.496723 44 H 6.457716 4.453606 4.811034 7.230392 7.033952 45 H 6.338978 6.763393 8.542634 6.938942 4.845344 46 H 4.563805 5.452190 6.293623 4.476572 3.718989 47 H 8.291499 8.706019 10.400078 8.653371 6.867704 48 H 7.047127 7.751611 8.667287 6.855428 6.144126 16 17 18 19 20 16 C 0.000000 17 C 2.370442 0.000000 18 C 6.645963 6.783979 0.000000 19 C 1.384849 2.785032 8.004931 0.000000 20 C 2.756541 1.390771 8.122999 2.426324 0.000000 21 C 3.395609 4.146644 6.895423 4.113307 4.762811 22 C 6.634858 7.236009 1.376624 7.994655 8.512227 23 C 2.367007 2.386707 8.636315 1.387650 1.386812 24 C 7.929121 7.776430 1.464052 9.276941 9.144883 25 C 4.553437 4.144977 7.398604 5.146142 4.776928 26 C 9.118180 9.113545 2.504314 10.484662 10.482429 27 C 8.172305 7.604277 2.480154 9.463233 8.966519 28 C 10.327027 10.123478 3.773174 11.683665 11.502212 29 C 9.498998 8.783242 3.757348 10.772844 10.133727 30 C 10.508134 9.984925 4.271438 11.824821 11.353483 31 C 11.856926 11.209248 5.695853 13.158569 12.566653 32 H 2.769488 3.841532 4.308485 3.995538 4.813400 33 H 4.133822 4.468526 3.668256 5.458798 5.721473 34 H 2.955561 4.206285 4.686207 4.243347 5.210226 35 H 4.563232 3.785177 4.072687 5.583340 4.947531 36 H 3.384094 2.949829 5.331657 4.166812 3.804951 37 H 4.577119 4.585542 4.290066 5.539538 5.541558 38 H 3.979000 2.873683 4.923033 5.029660 4.185223 39 H 3.350710 1.084880 6.557531 3.869842 2.150599 40 H 2.153857 3.867743 8.668743 1.082763 3.411714 41 H 3.840128 2.165713 8.884379 3.400657 1.083696 42 H 3.303479 4.638457 7.125561 3.953019 5.142129 43 H 7.546075 8.267612 2.220422 8.897106 9.531953 44 H 5.433668 4.673702 8.137765 5.900561 5.189293 45 H 9.208425 9.474682 2.734231 10.582461 10.822334 46 H 7.435314 6.673197 2.668564 8.675948 8.016919 47 H 11.244749 11.140774 4.649910 12.612420 12.520307 48 H 9.865762 8.898291 4.627406 11.081637 10.210322 21 22 23 24 25 21 C 0.000000 22 C 6.806494 0.000000 23 C 4.726424 8.819923 0.000000 24 C 7.988248 2.534052 9.795754 0.000000 25 C 2.084813 7.655721 5.223219 8.214182 0.000000 26 C 8.971780 3.016099 11.080844 1.403792 9.263571 27 C 8.305401 3.777147 9.788877 1.403463 8.213104 28 C 10.085999 4.398843 12.196000 2.425885 10.181548 29 C 9.496148 4.954638 11.030362 2.425344 9.232172 30 C 10.333593 5.214841 12.182859 2.807516 10.175448 31 C 11.602960 6.615054 13.456919 4.231942 11.308779 32 H 4.774168 4.222687 4.849894 5.680290 5.927429 33 H 3.264500 3.767057 6.110238 4.726865 3.892502 34 H 2.652830 4.400663 5.198686 5.989951 4.133870 35 H 6.309570 4.888706 5.714703 4.851288 6.497587 36 H 5.961471 5.810187 4.315859 6.356926 6.441928 37 H 6.871430 4.718510 5.940375 5.300180 7.527916 38 H 3.745893 5.583141 5.079761 5.658137 3.234431 39 H 4.634277 7.200963 3.375646 7.382559 4.214909 40 H 4.573895 8.510998 2.162222 10.002277 5.849979 41 H 5.592644 9.380135 2.143618 9.808921 5.280816 42 H 1.081602 6.839823 4.825602 8.328375 3.146130 43 H 7.518246 1.080766 9.786183 2.939906 8.430985 44 H 3.129000 8.503459 5.765910 8.827764 1.080908 45 H 9.007144 2.709585 11.299509 2.163181 9.510366 46 H 7.761407 4.044832 8.902338 2.146002 7.578054 47 H 10.897702 5.058170 13.176328 3.410081 11.046213 48 H 9.913085 5.899808 11.207361 3.409628 9.451069 26 27 28 29 30 26 C 0.000000 27 C 2.413933 0.000000 28 C 1.383573 2.788546 0.000000 29 C 2.786730 1.384762 2.425506 0.000000 30 C 2.413801 2.414874 1.404282 1.403131 0.000000 31 C 3.715792 3.717903 2.451757 2.452554 1.424427 32 H 6.802802 6.133576 8.069158 7.511549 8.388879 33 H 5.731942 5.148564 6.866701 6.386206 7.159707 34 H 6.951308 6.561345 8.208551 7.880310 8.629519 35 H 6.222376 4.584519 7.148890 5.772894 6.965248 36 H 7.680466 6.277612 8.724975 7.513902 8.660951 37 H 6.517661 5.393849 7.582001 6.636414 7.642416 38 H 6.926571 5.433491 7.819489 6.527652 7.653374 39 H 8.749281 7.034546 9.652872 8.123663 9.382753 40 H 11.152486 10.292928 12.398658 11.628683 12.626936 41 H 11.173681 9.497066 12.119934 10.587033 11.861383 42 H 9.251735 8.791080 10.442524 10.035656 10.809682 43 H 2.900731 4.318134 4.234652 5.311933 5.287040 44 H 9.878121 8.692706 10.697279 9.608729 10.580961 45 H 1.085979 3.403381 2.132171 3.872664 3.392320 46 H 3.392328 1.084633 3.873078 2.148875 3.402262 47 H 2.147568 3.873484 1.084956 3.407452 2.157543 48 H 3.871787 2.148305 3.407449 1.085078 2.156130 31 32 33 34 35 31 C 0.000000 32 H 9.784717 0.000000 33 H 8.483534 3.324922 0.000000 34 H 10.004139 2.575497 1.777501 0.000000 35 H 8.199148 3.060749 4.257391 4.703715 0.000000 36 H 9.930052 2.502531 4.731454 4.524835 1.773857 37 H 8.934181 2.491277 4.904804 4.845388 1.770965 38 H 8.837085 4.029966 2.543291 3.487693 3.448097 39 H 10.540303 4.287019 4.498703 4.655975 3.445302 40 H 13.986270 4.533820 6.139823 4.713461 6.470859 41 H 13.011977 5.786609 6.571309 6.214366 5.496239 42 H 12.123679 4.679032 3.660290 2.548123 6.693311 43 H 6.616006 5.160556 4.577676 5.155789 5.954008 44 H 11.630747 6.868934 4.780151 5.185763 7.111878 45 H 4.581901 6.832353 5.839758 6.878763 6.719117 46 H 4.598521 5.563957 4.747431 6.131406 3.667287 47 H 2.671762 8.948881 7.710201 9.007361 8.188036 48 H 2.672807 8.042434 6.939088 8.471492 5.959635 36 37 38 39 40 36 H 0.000000 37 H 1.772055 0.000000 38 H 3.951910 4.795161 0.000000 39 H 3.075090 4.619726 2.403394 0.000000 40 H 4.990287 6.211876 6.004307 4.952516 0.000000 41 H 4.460568 6.229370 4.740782 2.503713 4.298268 42 H 6.176460 6.985906 4.555216 5.288883 4.176017 43 H 6.858057 5.701921 6.555795 8.252992 9.346868 44 H 7.130568 8.288767 3.757434 4.584914 6.632667 45 H 8.021197 6.797039 7.377363 9.222669 11.163008 46 H 5.405362 4.705803 4.619505 6.050132 9.555373 47 H 9.729324 8.531153 8.814042 10.696648 13.290193 48 H 7.732393 6.996202 6.694364 8.136882 11.992663 41 42 43 44 45 41 H 0.000000 42 H 6.060376 0.000000 43 H 10.419006 7.484991 0.000000 44 H 5.492550 4.162075 9.280932 0.000000 45 H 11.587736 9.171624 2.224240 10.199786 0.000000 46 H 8.498468 8.300069 4.794195 8.032562 4.294946 47 H 13.160796 11.212063 4.681508 11.567744 2.458074 48 H 10.558333 10.532293 6.337056 9.726265 4.957698 46 47 48 46 H 0.000000 47 H 4.958032 0.000000 48 H 2.483842 4.301560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932361 0.0608561 0.0595588 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6281456845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71056.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 810 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2901 1150. Error on total polarization charges = 0.00493 SCF Done: E(RM06L) = -1795.27990382 A.U. after 1 cycles NFock= 1 Conv=0.70D-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 0.13559387D+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= 1.8819, EpsInf= 1.8904) 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= 1.8819, EpsInf= 1.8904) 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= 7.61D+02 1.50D+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= 2.01D+02 2.77D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 2.35D+00 1.59D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 1.85D-02 9.56D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 4.82D-05 5.39D-04. 119 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 4.88D-08 1.94D-05. 29 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 4.22D-11 4.80D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 3.75D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 871 with 147 vectors. Isotropic polarizability for W= 0.000000 327.77 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 -- -88.58873 -24.55215 -24.54017 -18.99506 -14.29404 Alpha occ. eigenvalues -- -14.23145 -14.20353 -14.19507 -14.19011 -10.16900 Alpha occ. eigenvalues -- -10.16530 -10.15605 -10.14156 -10.14051 -10.12775 Alpha occ. eigenvalues -- -10.12162 -10.11833 -10.11274 -10.10840 -10.10452 Alpha occ. eigenvalues -- -10.10121 -10.10048 -10.09358 -10.09180 -10.08993 Alpha occ. eigenvalues -- -10.08814 -10.08803 -10.08739 -10.08177 -10.08164 Alpha occ. eigenvalues -- -10.06220 -7.94283 -5.85419 -5.85019 -5.84626 Alpha occ. eigenvalues -- -1.22278 -1.21487 -1.05900 -1.01571 -0.94535 Alpha occ. eigenvalues -- -0.88698 -0.86686 -0.84949 -0.84266 -0.82386 Alpha occ. eigenvalues -- -0.79769 -0.78070 -0.76885 -0.74429 -0.73701 Alpha occ. eigenvalues -- -0.73509 -0.71550 -0.69939 -0.64453 -0.62921 Alpha occ. eigenvalues -- -0.60987 -0.60780 -0.60278 -0.59582 -0.57880 Alpha occ. eigenvalues -- -0.56932 -0.55860 -0.53443 -0.52699 -0.51499 Alpha occ. eigenvalues -- -0.51365 -0.50795 -0.48850 -0.48650 -0.46960 Alpha occ. eigenvalues -- -0.46647 -0.45170 -0.44555 -0.44268 -0.43494 Alpha occ. eigenvalues -- -0.42934 -0.42604 -0.42225 -0.41495 -0.41277 Alpha occ. eigenvalues -- -0.40732 -0.40504 -0.40176 -0.39937 -0.39346 Alpha occ. eigenvalues -- -0.38417 -0.37748 -0.37278 -0.36465 -0.35949 Alpha occ. eigenvalues -- -0.34853 -0.34615 -0.34110 -0.33714 -0.33363 Alpha occ. eigenvalues -- -0.33179 -0.33055 -0.32505 -0.32264 -0.32035 Alpha occ. eigenvalues -- -0.30203 -0.30087 -0.28310 -0.28125 -0.26477 Alpha occ. eigenvalues -- -0.26220 -0.26040 -0.25603 -0.25323 -0.24898 Alpha occ. eigenvalues -- -0.24622 -0.23262 -0.21440 Alpha virt. eigenvalues -- -0.08944 -0.06024 -0.04608 -0.04324 -0.03665 Alpha virt. eigenvalues -- -0.03432 -0.01708 0.00570 0.00825 0.01004 Alpha virt. eigenvalues -- 0.05348 0.06108 0.07444 0.07869 0.08661 Alpha virt. eigenvalues -- 0.09792 0.10292 0.10414 0.10880 0.11305 Alpha virt. eigenvalues -- 0.12146 0.12307 0.13038 0.13308 0.14241 Alpha virt. eigenvalues -- 0.14536 0.14923 0.14994 0.15190 0.16189 Alpha virt. eigenvalues -- 0.16618 0.16951 0.17698 0.18522 0.18946 Alpha virt. eigenvalues -- 0.19341 0.19582 0.19876 0.20763 0.21669 Alpha virt. eigenvalues -- 0.22433 0.22838 0.23514 0.24480 0.25177 Alpha virt. eigenvalues -- 0.27087 0.28241 0.28457 0.29171 0.30253 Alpha virt. eigenvalues -- 0.31385 0.31657 0.32001 0.33525 0.34492 Alpha virt. eigenvalues -- 0.35973 0.36637 0.37197 0.38003 0.39422 Alpha virt. eigenvalues -- 0.40330 0.41457 0.42568 0.43500 0.46305 Alpha virt. eigenvalues -- 0.47155 0.48271 0.49129 0.49493 0.49922 Alpha virt. eigenvalues -- 0.50283 0.50609 0.50853 0.51914 0.52313 Alpha virt. eigenvalues -- 0.52670 0.53217 0.54052 0.54194 0.54895 Alpha virt. eigenvalues -- 0.55118 0.55922 0.56326 0.56784 0.56940 Alpha virt. eigenvalues -- 0.56979 0.57495 0.57773 0.58255 0.59196 Alpha virt. eigenvalues -- 0.59321 0.59605 0.60358 0.60544 0.61454 Alpha virt. eigenvalues -- 0.62171 0.62627 0.63217 0.63743 0.63970 Alpha virt. eigenvalues -- 0.64223 0.64517 0.65206 0.65540 0.66047 Alpha virt. eigenvalues -- 0.67114 0.68312 0.69824 0.70158 0.71222 Alpha virt. eigenvalues -- 0.71459 0.71874 0.72525 0.73037 0.73219 Alpha virt. eigenvalues -- 0.74781 0.75348 0.76149 0.76437 0.76639 Alpha virt. eigenvalues -- 0.76776 0.77187 0.78293 0.78782 0.79101 Alpha virt. eigenvalues -- 0.80045 0.80402 0.80432 0.80719 0.80844 Alpha virt. eigenvalues -- 0.81770 0.82160 0.83486 0.83633 0.84163 Alpha virt. eigenvalues -- 0.84616 0.85032 0.85604 0.85885 0.86241 Alpha virt. eigenvalues -- 0.86999 0.87347 0.87663 0.88155 0.88714 Alpha virt. eigenvalues -- 0.89954 0.91554 0.91896 0.92673 0.93198 Alpha virt. eigenvalues -- 0.93554 0.95213 0.95370 0.95539 0.97232 Alpha virt. eigenvalues -- 0.97754 0.99084 0.99667 1.00397 1.01180 Alpha virt. eigenvalues -- 1.02314 1.02838 1.04535 1.05877 1.08115 Alpha virt. eigenvalues -- 1.08408 1.10302 1.10819 1.11768 1.12565 Alpha virt. eigenvalues -- 1.13867 1.14540 1.15399 1.16079 1.16782 Alpha virt. eigenvalues -- 1.17307 1.18097 1.19066 1.19852 1.20406 Alpha virt. eigenvalues -- 1.20966 1.21995 1.22797 1.23399 1.24926 Alpha virt. eigenvalues -- 1.26148 1.26692 1.28254 1.28765 1.30084 Alpha virt. eigenvalues -- 1.30432 1.30676 1.31224 1.32346 1.32905 Alpha virt. eigenvalues -- 1.33270 1.33885 1.34325 1.35211 1.35679 Alpha virt. eigenvalues -- 1.35981 1.36454 1.37068 1.38280 1.39579 Alpha virt. eigenvalues -- 1.40525 1.41065 1.41493 1.42710 1.44143 Alpha virt. eigenvalues -- 1.44541 1.45863 1.47304 1.47975 1.48337 Alpha virt. eigenvalues -- 1.49704 1.50955 1.52587 1.52790 1.54621 Alpha virt. eigenvalues -- 1.57211 1.57700 1.59005 1.60035 1.61485 Alpha virt. eigenvalues -- 1.62651 1.63596 1.64808 1.67466 1.69274 Alpha virt. eigenvalues -- 1.70413 1.71706 1.72962 1.73065 1.74028 Alpha virt. eigenvalues -- 1.74391 1.74943 1.75774 1.76782 1.78038 Alpha virt. eigenvalues -- 1.78340 1.78663 1.78852 1.79658 1.80602 Alpha virt. eigenvalues -- 1.80807 1.81151 1.82773 1.83730 1.84131 Alpha virt. eigenvalues -- 1.85216 1.85672 1.86238 1.87202 1.88303 Alpha virt. eigenvalues -- 1.89331 1.89943 1.90416 1.91021 1.91739 Alpha virt. eigenvalues -- 1.91907 1.92153 1.92487 1.92960 1.94549 Alpha virt. eigenvalues -- 1.94878 1.96641 1.96909 1.97008 1.97841 Alpha virt. eigenvalues -- 1.98647 1.99500 2.01526 2.02177 2.03170 Alpha virt. eigenvalues -- 2.03905 2.04115 2.04820 2.05269 2.06323 Alpha virt. eigenvalues -- 2.07710 2.07840 2.08812 2.09228 2.10145 Alpha virt. eigenvalues -- 2.10891 2.11294 2.13096 2.13689 2.14347 Alpha virt. eigenvalues -- 2.17547 2.18527 2.20194 2.20981 2.22199 Alpha virt. eigenvalues -- 2.23460 2.23912 2.24379 2.25542 2.25999 Alpha virt. eigenvalues -- 2.26601 2.26977 2.27642 2.28748 2.30094 Alpha virt. eigenvalues -- 2.30252 2.30693 2.31542 2.32518 2.32815 Alpha virt. eigenvalues -- 2.34925 2.35465 2.36293 2.37524 2.38152 Alpha virt. eigenvalues -- 2.39423 2.40164 2.41120 2.41486 2.42039 Alpha virt. eigenvalues -- 2.42877 2.45136 2.46400 2.46967 2.48061 Alpha virt. eigenvalues -- 2.48665 2.49030 2.49275 2.50279 2.50995 Alpha virt. eigenvalues -- 2.52110 2.53585 2.54820 2.55765 2.57052 Alpha virt. eigenvalues -- 2.57782 2.58088 2.59247 2.59820 2.59959 Alpha virt. eigenvalues -- 2.60697 2.61477 2.61917 2.62326 2.62908 Alpha virt. eigenvalues -- 2.63578 2.65746 2.66372 2.67282 2.67787 Alpha virt. eigenvalues -- 2.69817 2.70735 2.70874 2.71704 2.72599 Alpha virt. eigenvalues -- 2.74304 2.75673 2.77803 2.78293 2.78749 Alpha virt. eigenvalues -- 2.80648 2.81807 2.81981 2.82960 2.85381 Alpha virt. eigenvalues -- 2.85684 2.86628 2.87189 2.89615 2.92634 Alpha virt. eigenvalues -- 2.93003 2.95206 2.95827 2.96941 2.97966 Alpha virt. eigenvalues -- 3.00620 3.01671 3.05338 3.08349 3.09420 Alpha virt. eigenvalues -- 3.10536 3.11376 3.12901 3.14921 3.16719 Alpha virt. eigenvalues -- 3.17412 3.22795 3.23213 3.24913 3.25061 Alpha virt. eigenvalues -- 3.31008 3.31156 3.32113 3.35423 3.36570 Alpha virt. eigenvalues -- 3.40970 3.41861 3.43952 3.46676 3.47453 Alpha virt. eigenvalues -- 3.50424 3.50771 3.51447 3.52589 3.54798 Alpha virt. eigenvalues -- 3.57467 3.58812 3.62428 3.80351 3.86320 Alpha virt. eigenvalues -- 3.89734 4.03070 4.11520 4.14632 4.15996 Alpha virt. eigenvalues -- 4.16848 4.17481 4.21789 4.22710 4.23098 Alpha virt. eigenvalues -- 4.24867 4.27370 4.31001 4.36392 4.40915 Alpha virt. eigenvalues -- 4.43767 4.44771 4.49458 4.51185 4.52087 Alpha virt. eigenvalues -- 4.52523 4.56783 4.60343 4.68446 4.72528 Alpha virt. eigenvalues -- 4.72996 4.84577 4.95342 5.00380 5.35304 Alpha virt. eigenvalues -- 5.74417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.416813 -0.000066 -0.000000 0.000071 0.000097 -0.079589 2 F -0.000066 9.164971 -0.000001 0.000015 -0.001252 -0.000000 3 F -0.000000 -0.000001 9.130893 0.000000 -0.000000 -0.000000 4 O 0.000071 0.000015 0.000000 8.263770 -0.003665 0.002273 5 N 0.000097 -0.001252 -0.000000 -0.003665 6.777553 0.000004 6 N -0.079589 -0.000000 -0.000000 0.002273 0.000004 6.913550 7 N -0.000002 -0.000005 0.000000 -0.011867 0.253728 0.000001 8 N 0.000000 0.000017 -0.000000 -0.000011 -0.081784 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003190 -0.000483 0.000000 0.212397 -0.041203 -0.002757 11 C -0.065972 -0.004713 -0.000000 -0.066096 0.003491 -0.062496 12 C 0.002727 -0.000150 -0.000000 -0.044946 0.231544 -0.001918 13 C -0.000268 -0.053082 0.000067 -0.052972 -0.011823 -0.000016 14 C 0.004132 0.000081 -0.000000 -0.001963 -0.000082 -0.004667 15 C 0.265842 -0.000022 0.000000 -0.000434 0.000417 0.436180 16 C -0.000037 0.239881 0.002957 0.002604 0.000665 -0.000001 17 C 0.000003 0.003022 0.003017 -0.005602 0.000559 0.000002 18 C -0.090867 0.000000 -0.000000 0.000237 -0.000004 0.421436 19 C -0.000001 -0.034756 -0.032371 -0.000063 -0.000009 0.000000 20 C -0.000000 -0.000023 -0.036824 0.000864 0.000004 0.000000 21 C 0.000000 0.000477 0.000000 -0.000168 0.366194 -0.000000 22 C 0.310841 0.000000 0.000000 -0.000009 -0.000002 -0.113886 23 C -0.000000 0.002373 0.259058 -0.000011 0.000024 0.000000 24 C 0.002416 0.000000 -0.000000 0.000007 -0.000000 -0.062599 25 C 0.000000 -0.000001 0.000000 0.000218 -0.113991 -0.000000 26 C 0.000259 0.000000 0.000000 0.000000 0.000000 0.004456 27 C 0.000118 -0.000000 0.000000 -0.000025 0.000000 -0.007771 28 C 0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000117 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000670 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000005 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.003711 0.010494 0.000000 0.003168 -0.000027 0.003345 33 H -0.003725 0.000189 0.000000 -0.000490 -0.035632 0.000865 34 H 0.000035 0.008180 0.000000 0.003605 -0.033327 0.000123 35 H 0.000162 -0.000002 -0.000000 0.005832 -0.000002 0.005503 36 H -0.000149 0.000010 0.000000 -0.000301 -0.000001 0.000237 37 H 0.000508 0.000000 0.000000 0.000167 0.000001 0.000050 38 H 0.000007 0.000002 0.000000 0.283747 -0.006349 -0.000028 39 H 0.000000 -0.000022 -0.000024 0.017919 0.000036 -0.000000 40 H 0.000000 -0.000667 -0.001466 0.000000 -0.000000 0.000000 41 H 0.000000 0.000001 -0.000870 0.000005 -0.000001 0.000000 42 H 0.000001 0.001616 -0.000000 0.000001 -0.044598 0.000000 43 H -0.031308 0.000000 -0.000000 -0.000000 0.000000 0.003733 44 H -0.000000 -0.000000 -0.000000 0.000002 0.004686 0.000000 45 H -0.000029 0.000000 0.000000 0.000000 -0.000000 -0.000016 46 H 0.000084 -0.000000 -0.000000 0.000102 -0.000000 0.013966 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.003190 -0.065972 0.002727 2 F -0.000005 0.000017 0.000000 -0.000483 -0.004713 -0.000150 3 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.011867 -0.000011 -0.000000 0.212397 -0.066096 -0.044946 5 N 0.253728 -0.081784 0.000000 -0.041203 0.003491 0.231544 6 N 0.000001 0.000000 -0.000000 -0.002757 -0.062496 -0.001918 7 N 6.874416 -0.063560 -0.000000 -0.000473 0.000045 -0.054202 8 N -0.063560 6.754883 0.000000 -0.000119 0.000000 0.005406 9 N -0.000000 0.000000 6.723182 -0.000000 0.000000 0.000000 10 C -0.000473 -0.000119 -0.000000 4.894691 0.344466 0.326469 11 C 0.000045 0.000000 0.000000 0.344466 5.116483 -0.051732 12 C -0.054202 0.005406 0.000000 0.326469 -0.051732 5.042894 13 C -0.000748 -0.000610 0.000000 0.295740 -0.065148 -0.070013 14 C -0.000001 0.000000 -0.000000 -0.046929 0.345466 0.005016 15 C -0.000016 -0.000000 0.000000 -0.042760 0.333334 -0.005896 16 C 0.000035 -0.000206 0.000000 -0.048791 0.000406 -0.004016 17 C 0.000472 -0.000120 -0.000000 -0.042405 -0.002922 0.003806 18 C 0.000000 -0.000000 -0.000000 0.000233 0.004693 -0.000136 19 C 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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 -0.000096 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.479309 -0.000000 0.000538 -0.000006 0.000001 0.000000 44 H -0.000000 0.497331 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000538 -0.000000 0.559113 -0.000152 -0.004069 0.000018 46 H -0.000006 -0.000000 -0.000152 0.509258 0.000016 -0.003580 47 H 0.000001 -0.000000 -0.004069 0.000016 0.515690 -0.000146 48 H 0.000000 0.000000 0.000018 -0.003580 -0.000146 0.513909 Mulliken charges: 1 1 S 0.274778 2 F -0.336084 3 F -0.324437 4 O -0.608381 5 N -0.265254 6 N -0.470522 7 N -0.333418 8 N -0.495942 9 N -0.501910 10 C 0.295680 11 C -0.121165 12 C -0.104397 13 C -0.021497 14 C -0.377412 15 C 0.061946 16 C 0.380536 17 C -0.150817 18 C 0.294855 19 C -0.281741 20 C -0.214084 21 C 0.252134 22 C -0.406261 23 C 0.428287 24 C 0.066070 25 C 0.210892 26 C -0.157373 27 C -0.151087 28 C -0.136079 29 C -0.131097 30 C 0.064944 31 C 0.262138 32 H 0.132989 33 H 0.179006 34 H 0.155927 35 H 0.166752 36 H 0.129733 37 H 0.138475 38 H 0.358168 39 H 0.161944 40 H 0.188299 41 H 0.171779 42 H 0.189336 43 H 0.190482 44 H 0.173694 45 H 0.138188 46 H 0.174107 47 H 0.173312 48 H 0.174507 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.274778 2 F -0.336084 3 F -0.324437 4 O -0.250212 5 N -0.265254 6 N -0.470522 7 N -0.333418 8 N -0.495942 9 N -0.501910 10 C 0.295680 11 C 0.011824 12 C 0.230536 13 C -0.021497 14 C 0.057548 15 C 0.061946 16 C 0.380536 17 C 0.011128 18 C 0.294855 19 C -0.093442 20 C -0.042305 21 C 0.441470 22 C -0.215779 23 C 0.428287 24 C 0.066070 25 C 0.384586 26 C -0.019185 27 C 0.023020 28 C 0.037232 29 C 0.043409 30 C 0.064944 31 C 0.262138 APT charges: 1 1 S -0.203186 2 F -0.568631 3 F -0.661030 4 O -0.753433 5 N -0.285655 6 N -0.567472 7 N -0.363943 8 N -0.537114 9 N -0.516973 10 C 0.605319 11 C 0.066024 12 C 0.280909 13 C -0.223131 14 C 0.002301 15 C 0.426980 16 C 0.628816 17 C 0.047798 18 C 0.144161 19 C -0.233203 20 C -0.173029 21 C 0.357584 22 C -0.047962 23 C 0.794470 24 C 0.329419 25 C 0.292653 26 C -0.176311 27 C -0.194012 28 C 0.081806 29 C 0.114442 30 C -0.142315 31 C 0.417628 32 H -0.016192 33 H -0.029054 34 H 0.038113 35 H 0.040543 36 H -0.015605 37 H -0.020437 38 H 0.411477 39 H 0.093473 40 H 0.079864 41 H 0.049355 42 H 0.086935 43 H 0.092146 44 H 0.053035 45 H 0.033781 46 H 0.084707 47 H 0.036899 48 H 0.038053 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.203186 2 F -0.568631 3 F -0.661030 4 O -0.341956 5 N -0.285655 6 N -0.567472 7 N -0.363943 8 N -0.537114 9 N -0.516973 10 C 0.605319 11 C 0.049832 12 C 0.289968 13 C -0.223131 14 C 0.006802 15 C 0.426980 16 C 0.628816 17 C 0.141271 18 C 0.144161 19 C -0.153340 20 C -0.123674 21 C 0.444519 22 C 0.044184 23 C 0.794470 24 C 0.329419 25 C 0.345688 26 C -0.142530 27 C -0.109306 28 C 0.118705 29 C 0.152495 30 C -0.142315 31 C 0.417628 Electronic spatial extent (au): = 17512.4926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8311 Y= -2.4811 Z= 4.0753 Tot= 6.7900 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.6710 YY= -187.9845 ZZ= -168.2301 XY= -0.6584 XZ= 24.8340 YZ= -4.2950 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.7091 YY= 13.9774 ZZ= 33.7318 XY= -0.6584 XZ= 24.8340 YZ= -4.2950 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -600.7716 YYY= 27.6930 ZZZ= -45.1969 XYY= 8.1934 XXY= -100.5388 XXZ= 202.9649 XZZ= -26.6650 YZZ= 16.1341 YYZ= -38.9175 XYZ= 28.8951 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26006.0413 YYYY= -2560.3126 ZZZZ= -2017.4057 XXXY= -78.6441 XXXZ= 1726.7528 YYYX= 505.2248 YYYZ= -18.0148 ZZZX= 90.8582 ZZZY= 71.4477 XXYY= -3806.2907 XXZZ= -3496.7316 YYZZ= -788.2509 XXYZ= 22.5801 YYXZ= 66.4595 ZZXY= 53.6143 N-N= 3.103628145685D+03 E-N=-1.040963156325D+04 KE= 1.783688579523D+03 Exact polarizability: 474.414 32.009 194.431 -34.163 -37.591 314.459 Approx polarizability: 711.945 65.738 289.696 -87.401 -86.789 597.061 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 --- -3.4382 -2.7800 -0.0019 -0.0019 -0.0015 3.6406 Low frequencies --- 11.4770 19.4721 22.5000 Diagonal vibrational polarizability: 50.1116545 153.6172264 56.7913387 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 -- 11.4116 19.3452 22.4647 Red. masses -- 9.0852 4.8525 5.5063 Frc consts -- 0.0007 0.0011 0.0016 IR Inten -- 0.4591 0.2059 0.2185 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.17 -0.03 -0.02 -0.01 -0.07 0.01 -0.03 0.06 2 9 0.04 0.07 0.04 0.06 -0.04 0.00 -0.07 -0.01 -0.02 3 9 -0.07 0.10 0.15 -0.05 0.01 0.12 0.04 0.08 -0.13 4 8 -0.01 -0.13 -0.09 -0.04 0.02 -0.07 0.05 -0.04 0.08 5 7 0.12 -0.00 -0.10 0.01 -0.01 -0.02 0.03 -0.02 0.04 6 7 -0.03 -0.05 -0.01 0.01 0.01 -0.05 -0.02 -0.05 0.04 7 7 0.12 -0.05 -0.14 -0.03 0.00 -0.02 0.08 -0.02 0.06 8 7 0.18 0.07 -0.10 -0.01 -0.02 0.03 0.06 0.02 -0.00 9 7 -0.07 0.26 0.09 0.08 -0.05 0.11 -0.10 0.09 -0.11 10 6 0.01 -0.06 -0.05 -0.01 0.01 -0.05 0.01 -0.03 0.05 11 6 -0.02 -0.07 -0.02 0.01 0.00 -0.08 -0.02 -0.05 0.07 12 6 0.08 -0.03 -0.09 0.02 -0.00 -0.05 -0.00 -0.04 0.06 13 6 -0.01 -0.03 0.00 -0.02 0.00 -0.01 0.02 -0.01 0.01 14 6 -0.05 -0.10 -0.01 0.02 0.04 -0.11 -0.03 -0.06 0.08 15 6 -0.02 -0.09 -0.02 0.00 0.00 -0.07 -0.01 -0.05 0.06 16 6 0.01 0.04 0.05 0.02 -0.02 0.02 -0.02 0.01 -0.03 17 6 -0.04 -0.05 0.01 -0.06 0.03 0.01 0.07 0.01 -0.01 18 6 -0.03 -0.07 0.00 -0.00 0.02 -0.03 -0.01 -0.03 0.03 19 6 -0.01 0.08 0.10 0.01 -0.01 0.06 -0.01 0.04 -0.07 20 6 -0.06 -0.01 0.06 -0.08 0.03 0.06 0.08 0.04 -0.05 21 6 0.16 0.06 -0.09 0.02 -0.02 0.01 0.01 -0.00 0.01 22 6 -0.03 -0.13 -0.01 -0.03 0.01 -0.04 0.01 -0.02 0.03 23 6 -0.05 0.06 0.10 -0.04 0.01 0.08 0.04 0.05 -0.09 24 6 -0.04 -0.01 0.02 0.01 0.02 -0.00 -0.03 -0.01 0.00 25 6 0.16 -0.00 -0.13 -0.03 -0.00 0.01 0.10 0.01 0.03 26 6 -0.04 -0.04 0.02 -0.05 0.21 0.05 -0.05 0.20 0.00 27 6 -0.05 0.08 0.03 0.08 -0.18 -0.03 -0.03 -0.18 -0.03 28 6 -0.05 0.03 0.04 -0.03 0.19 0.08 -0.06 0.22 -0.03 29 6 -0.05 0.15 0.05 0.10 -0.19 -0.00 -0.05 -0.16 -0.05 30 6 -0.06 0.12 0.05 0.04 -0.01 0.05 -0.06 0.04 -0.05 31 6 -0.07 0.20 0.07 0.06 -0.03 0.08 -0.08 0.07 -0.08 32 1 -0.04 -0.04 -0.02 0.01 -0.02 -0.10 -0.02 -0.02 0.08 33 1 0.10 -0.07 -0.13 0.02 0.00 -0.07 -0.00 -0.06 0.10 34 1 0.09 0.02 -0.06 0.05 -0.01 -0.04 -0.04 -0.04 0.05 35 1 -0.02 -0.14 -0.01 0.03 0.06 -0.09 -0.04 -0.08 0.07 36 1 -0.05 -0.07 -0.01 0.02 0.05 -0.12 -0.04 -0.06 0.09 37 1 -0.09 -0.11 0.02 0.02 0.03 -0.13 -0.04 -0.06 0.09 38 1 0.03 -0.12 -0.11 -0.04 0.02 -0.05 0.08 -0.04 0.08 39 1 -0.06 -0.10 -0.02 -0.09 0.04 -0.01 0.10 -0.00 0.02 40 1 0.00 0.14 0.13 0.03 -0.03 0.08 -0.05 0.05 -0.10 41 1 -0.09 -0.03 0.07 -0.11 0.05 0.07 0.11 0.05 -0.07 42 1 0.16 0.11 -0.06 0.04 -0.03 0.02 -0.03 -0.01 -0.01 43 1 -0.03 -0.16 -0.01 -0.04 -0.01 -0.03 0.02 -0.02 0.02 44 1 0.17 -0.02 -0.16 -0.05 0.00 0.02 0.15 0.02 0.04 45 1 -0.03 -0.11 0.01 -0.10 0.38 0.07 -0.05 0.35 0.03 46 1 -0.04 0.10 0.03 0.12 -0.31 -0.07 -0.01 -0.33 -0.03 47 1 -0.05 0.01 0.04 -0.07 0.34 0.12 -0.08 0.38 -0.02 48 1 -0.06 0.22 0.06 0.15 -0.35 -0.02 -0.05 -0.30 -0.08 4 5 6 A A A Frequencies -- 30.3359 38.0925 52.6100 Red. masses -- 8.5621 6.5808 8.2905 Frc consts -- 0.0046 0.0056 0.0135 IR Inten -- 0.3554 0.5389 0.5007 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.04 0.04 -0.03 0.01 -0.01 -0.07 0.24 0.01 2 9 0.05 -0.23 -0.03 0.02 -0.20 -0.02 -0.01 -0.11 -0.05 3 9 -0.05 0.29 0.08 -0.00 -0.18 0.01 -0.05 0.14 0.00 4 8 0.03 -0.03 0.04 -0.04 0.04 0.03 -0.00 -0.12 -0.05 5 7 -0.04 -0.05 -0.02 0.03 0.05 0.00 0.04 -0.11 -0.00 6 7 0.03 -0.02 0.02 -0.02 0.02 -0.00 0.01 -0.10 -0.03 7 7 0.04 -0.02 0.01 0.23 0.13 0.10 0.01 -0.10 -0.00 8 7 -0.16 -0.19 -0.25 0.11 0.14 -0.12 0.19 0.06 0.20 9 7 0.01 0.01 -0.03 -0.01 -0.04 -0.01 0.01 -0.05 0.02 10 6 0.02 -0.04 0.03 -0.03 0.02 0.02 -0.00 -0.12 -0.05 11 6 0.03 -0.03 0.03 -0.02 0.02 -0.01 0.01 -0.11 -0.04 12 6 -0.03 -0.03 0.03 -0.05 -0.00 0.04 0.01 -0.13 -0.04 13 6 0.02 -0.03 0.02 -0.03 0.00 0.02 -0.00 -0.10 -0.04 14 6 0.04 -0.03 0.03 -0.01 0.05 -0.04 0.04 -0.11 -0.04 15 6 0.03 -0.01 0.03 -0.02 0.02 -0.01 -0.01 -0.05 -0.03 16 6 0.02 -0.09 -0.00 -0.00 -0.12 0.00 -0.01 -0.07 -0.04 17 6 -0.01 0.13 0.05 -0.06 0.09 0.05 -0.01 -0.07 -0.04 18 6 0.03 0.01 0.02 -0.03 0.02 -0.00 -0.03 0.08 -0.01 19 6 0.01 0.00 0.02 0.01 -0.19 -0.00 -0.03 0.00 -0.02 20 6 -0.03 0.24 0.07 -0.05 0.04 0.04 -0.02 0.00 -0.02 21 6 -0.16 -0.15 -0.18 -0.04 0.06 -0.13 0.14 -0.01 0.12 22 6 0.03 0.05 0.03 -0.03 0.02 -0.00 -0.08 0.28 0.02 23 6 -0.03 0.18 0.05 -0.02 -0.11 0.02 -0.03 0.05 -0.02 24 6 0.02 0.01 0.01 -0.02 0.02 0.00 -0.03 0.06 -0.00 25 6 -0.03 -0.11 -0.13 0.27 0.18 0.02 0.10 0.00 0.12 26 6 0.03 -0.02 -0.00 -0.02 0.00 -0.00 -0.02 0.00 -0.00 27 6 0.01 0.03 0.01 -0.02 0.03 0.00 -0.02 0.09 0.00 28 6 0.03 -0.02 -0.01 -0.02 -0.01 -0.00 -0.01 -0.02 0.00 29 6 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 0.07 0.01 30 6 0.01 0.01 -0.01 -0.02 -0.00 -0.00 -0.01 0.01 0.01 31 6 0.01 0.01 -0.02 -0.01 -0.02 -0.00 -0.00 -0.02 0.01 32 1 0.04 -0.04 0.03 -0.01 -0.01 -0.02 0.01 -0.12 -0.05 33 1 -0.04 -0.02 0.07 -0.04 -0.05 0.11 0.02 -0.14 -0.04 34 1 -0.07 -0.03 0.02 -0.14 -0.01 0.01 0.02 -0.13 -0.04 35 1 0.04 -0.02 0.03 -0.02 0.08 -0.02 0.05 -0.10 -0.03 36 1 0.04 -0.03 0.03 -0.01 0.05 -0.04 0.05 -0.11 -0.06 37 1 0.04 -0.03 0.03 -0.00 0.05 -0.06 0.05 -0.11 -0.04 38 1 0.06 -0.02 0.06 0.04 0.07 0.10 -0.01 -0.12 -0.05 39 1 -0.02 0.19 0.07 -0.09 0.19 0.06 -0.00 -0.09 -0.04 40 1 0.01 -0.04 0.00 0.04 -0.30 -0.02 -0.04 0.03 -0.02 41 1 -0.06 0.38 0.10 -0.07 0.11 0.06 -0.03 0.03 -0.02 42 1 -0.24 -0.18 -0.24 -0.19 -0.00 -0.22 0.18 0.01 0.15 43 1 0.03 0.08 0.03 -0.03 0.02 -0.00 -0.11 0.47 0.04 44 1 0.00 -0.12 -0.14 0.42 0.25 0.07 0.11 0.03 0.15 45 1 0.05 -0.05 -0.01 -0.02 -0.00 -0.00 -0.02 -0.05 -0.01 46 1 -0.00 0.06 0.02 -0.03 0.04 0.00 -0.03 0.13 0.00 47 1 0.04 -0.04 -0.02 -0.02 -0.02 -0.00 -0.01 -0.07 -0.00 48 1 -0.01 0.06 0.01 -0.02 0.02 0.00 -0.01 0.10 0.01 7 8 9 A A A Frequencies -- 55.6628 70.5610 78.1364 Red. masses -- 10.4905 6.9148 7.1277 Frc consts -- 0.0192 0.0203 0.0256 IR Inten -- 0.9190 1.0021 0.0835 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.22 0.00 0.10 -0.01 -0.04 -0.08 0.06 -0.03 2 9 0.01 0.01 0.01 -0.16 0.07 0.06 0.02 0.21 0.05 3 9 0.01 -0.06 0.01 -0.07 0.07 -0.04 0.04 -0.05 0.03 4 8 -0.00 0.04 0.02 -0.07 -0.04 0.06 0.03 0.03 -0.01 5 7 -0.02 0.03 0.01 -0.05 -0.03 0.04 0.09 -0.03 0.08 6 7 0.03 -0.20 -0.05 -0.01 0.03 -0.08 -0.01 -0.08 -0.03 7 7 -0.01 0.04 0.02 0.08 0.02 0.10 0.19 0.08 0.18 8 7 -0.03 0.01 -0.02 -0.01 0.02 -0.06 -0.08 -0.24 -0.10 9 7 -0.04 0.46 0.13 0.19 -0.01 0.20 -0.05 -0.05 -0.02 10 6 -0.01 0.03 0.01 -0.06 -0.05 0.06 0.04 0.01 -0.01 11 6 -0.02 0.02 0.00 -0.02 -0.03 0.06 -0.00 -0.04 -0.09 12 6 -0.01 0.03 0.02 -0.09 -0.05 0.06 0.10 -0.04 0.02 13 6 -0.01 0.03 0.02 -0.06 -0.07 0.04 0.03 0.04 0.01 14 6 -0.05 0.03 -0.00 -0.09 -0.08 0.10 0.01 0.05 -0.15 15 6 -0.00 -0.01 -0.02 0.02 0.01 -0.03 -0.02 -0.07 -0.05 16 6 0.00 0.01 0.01 -0.11 0.02 0.03 0.03 0.12 0.04 17 6 -0.01 0.04 0.02 -0.01 -0.14 0.01 0.04 -0.06 -0.01 18 6 0.03 -0.18 -0.06 0.03 0.03 -0.12 -0.04 0.01 -0.00 19 6 0.01 -0.02 0.01 -0.11 0.08 0.01 0.03 0.10 0.05 20 6 -0.01 0.02 0.02 -0.01 -0.11 -0.02 0.04 -0.09 -0.00 21 6 -0.03 0.02 -0.01 -0.10 -0.03 -0.06 -0.07 -0.23 -0.09 22 6 0.00 0.04 -0.03 0.08 0.01 -0.11 -0.09 0.10 0.00 23 6 0.00 -0.02 0.01 -0.06 0.01 -0.02 0.04 -0.01 0.03 24 6 0.05 -0.27 -0.06 0.03 0.03 -0.11 -0.04 0.02 0.01 25 6 -0.02 0.03 -0.00 0.10 0.05 0.04 0.08 -0.05 0.07 26 6 0.04 -0.25 -0.05 0.01 0.02 -0.07 -0.04 0.01 0.01 27 6 0.07 -0.28 -0.06 0.09 0.05 -0.10 -0.05 0.03 0.01 28 6 0.03 -0.14 -0.01 0.03 0.02 -0.02 -0.04 0.01 0.01 29 6 0.06 -0.18 -0.03 0.11 0.04 -0.05 -0.05 0.03 0.01 30 6 0.03 -0.07 -0.00 0.09 0.03 -0.01 -0.05 0.01 0.01 31 6 -0.01 0.19 0.06 0.13 0.01 0.08 -0.05 -0.02 -0.00 32 1 -0.01 0.03 0.01 0.03 -0.00 0.13 -0.03 -0.07 -0.13 33 1 -0.02 0.04 0.02 -0.09 -0.07 0.10 0.10 -0.03 -0.03 34 1 -0.02 0.04 0.02 -0.12 -0.05 0.05 0.15 -0.06 0.03 35 1 -0.07 0.02 -0.02 -0.18 -0.09 0.02 0.05 0.08 -0.09 36 1 -0.07 0.04 0.02 -0.13 -0.14 0.19 0.02 0.10 -0.19 37 1 -0.05 0.02 -0.02 -0.03 -0.05 0.11 -0.02 0.02 -0.20 38 1 -0.00 0.04 0.02 -0.04 -0.03 0.08 0.08 0.05 0.05 39 1 -0.02 0.06 0.02 0.02 -0.22 0.02 0.05 -0.12 -0.03 40 1 0.01 -0.05 0.01 -0.15 0.16 0.01 0.02 0.17 0.07 41 1 -0.01 0.02 0.02 0.03 -0.16 -0.04 0.05 -0.18 -0.02 42 1 -0.04 0.01 -0.02 -0.21 -0.06 -0.12 -0.17 -0.34 -0.20 43 1 -0.01 0.12 -0.03 0.11 0.01 -0.13 -0.12 0.18 0.03 44 1 -0.01 0.03 0.00 0.20 0.09 0.06 0.12 0.01 0.12 45 1 0.03 -0.28 -0.05 -0.03 0.02 -0.07 -0.04 -0.01 0.01 46 1 0.09 -0.32 -0.08 0.11 0.06 -0.14 -0.05 0.04 0.02 47 1 0.01 -0.09 0.01 0.00 0.00 0.02 -0.04 -0.01 0.01 48 1 0.07 -0.14 -0.03 0.16 0.05 -0.05 -0.05 0.03 0.01 10 11 12 A A A Frequencies -- 90.3211 119.2073 137.2419 Red. masses -- 5.4919 4.1964 7.7296 Frc consts -- 0.0264 0.0351 0.0858 IR Inten -- 2.4170 3.2109 4.8459 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 0.02 0.01 -0.00 0.02 0.01 -0.02 0.06 2 9 -0.03 0.01 -0.01 0.09 0.01 -0.07 0.13 -0.05 -0.02 3 9 -0.08 0.12 0.04 -0.01 -0.00 0.04 0.05 0.11 0.07 4 8 -0.07 0.03 -0.05 0.02 -0.06 -0.12 0.07 0.04 0.05 5 7 -0.09 -0.03 -0.04 -0.01 0.01 -0.05 -0.07 0.01 -0.03 6 7 0.06 0.06 0.06 -0.02 0.04 0.02 -0.06 -0.00 0.04 7 7 0.01 0.07 0.04 0.01 0.16 0.06 -0.05 0.03 -0.01 8 7 -0.01 0.07 0.02 -0.06 -0.04 0.09 -0.02 0.08 0.00 9 7 -0.08 0.08 -0.17 -0.00 0.01 0.02 0.09 -0.02 0.37 10 6 -0.03 -0.02 -0.05 0.02 0.00 -0.08 0.04 0.01 0.01 11 6 0.07 0.02 -0.05 -0.02 0.02 0.05 0.01 0.00 0.01 12 6 -0.08 -0.02 -0.04 0.04 0.05 -0.12 -0.04 0.03 0.01 13 6 -0.02 -0.10 -0.04 0.02 0.01 -0.08 0.07 -0.04 -0.02 14 6 0.21 0.08 -0.08 -0.09 -0.17 0.19 0.14 0.09 -0.06 15 6 0.04 0.06 0.03 -0.01 0.04 0.03 -0.04 -0.01 0.07 16 6 -0.03 -0.02 -0.02 0.05 -0.00 -0.05 0.10 -0.04 -0.00 17 6 -0.02 -0.19 -0.06 -0.02 0.02 -0.06 0.09 -0.12 -0.04 18 6 0.05 -0.00 0.08 -0.01 0.01 0.01 -0.05 0.00 -0.00 19 6 -0.05 0.05 0.01 0.04 -0.01 -0.01 0.09 0.00 0.03 20 6 -0.03 -0.15 -0.04 -0.03 0.01 -0.02 0.09 -0.12 -0.02 21 6 -0.09 -0.02 -0.05 -0.05 -0.11 -0.04 -0.06 0.04 -0.02 22 6 0.02 -0.06 0.07 0.01 -0.02 0.01 0.00 -0.01 0.01 23 6 -0.05 0.01 0.00 0.00 -0.00 0.00 0.08 -0.01 0.03 24 6 0.06 -0.03 0.08 -0.01 0.00 -0.00 -0.09 -0.00 -0.08 25 6 0.05 0.12 0.08 -0.02 0.13 0.15 -0.01 0.06 0.01 26 6 0.08 -0.03 0.05 -0.01 -0.00 -0.00 -0.08 -0.00 -0.11 27 6 0.03 -0.06 0.08 -0.01 -0.01 -0.00 -0.14 -0.02 -0.09 28 6 0.07 -0.03 0.02 -0.01 -0.01 -0.00 -0.11 -0.01 -0.15 29 6 0.01 -0.06 0.04 -0.01 -0.01 -0.00 -0.16 -0.02 -0.13 30 6 0.03 -0.04 0.02 -0.01 -0.01 -0.00 -0.14 -0.02 -0.15 31 6 -0.01 0.02 -0.05 -0.01 -0.00 0.01 -0.08 -0.02 -0.00 32 1 0.06 -0.05 -0.10 -0.03 0.15 0.12 -0.04 -0.05 -0.07 33 1 -0.09 -0.00 -0.02 0.04 0.09 -0.19 -0.06 0.07 0.05 34 1 -0.09 -0.04 -0.05 0.13 0.04 -0.10 -0.06 0.03 0.01 35 1 0.24 0.15 -0.01 -0.12 -0.31 0.08 0.22 0.16 0.06 36 1 0.25 0.04 -0.16 -0.12 -0.22 0.26 0.19 0.12 -0.18 37 1 0.25 0.09 -0.09 -0.10 -0.13 0.33 0.12 0.07 -0.08 38 1 -0.08 0.03 -0.02 0.07 -0.06 -0.15 0.03 0.03 0.04 39 1 -0.01 -0.26 -0.08 -0.04 0.02 -0.09 0.10 -0.16 -0.05 40 1 -0.06 0.15 0.04 0.07 -0.02 0.01 0.08 0.05 0.04 41 1 -0.03 -0.20 -0.05 -0.06 0.02 -0.01 0.08 -0.17 -0.02 42 1 -0.16 -0.08 -0.11 -0.06 -0.24 -0.11 -0.08 0.04 -0.03 43 1 0.01 -0.12 0.08 0.03 -0.05 -0.00 0.03 -0.01 -0.01 44 1 0.13 0.20 0.14 -0.02 0.23 0.25 0.02 0.08 0.02 45 1 0.10 -0.02 0.06 -0.01 0.00 -0.00 -0.05 0.01 -0.10 46 1 0.02 -0.06 0.10 -0.01 -0.01 0.00 -0.16 -0.03 -0.05 47 1 0.08 -0.02 -0.00 -0.01 -0.01 -0.00 -0.08 -0.00 -0.18 48 1 -0.01 -0.07 0.04 -0.01 -0.02 -0.00 -0.19 -0.03 -0.14 13 14 15 A A A Frequencies -- 143.3724 157.4281 186.5209 Red. masses -- 8.4032 6.4652 6.9371 Frc consts -- 0.1018 0.0944 0.1422 IR Inten -- 4.8353 2.6503 0.2112 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.06 0.03 0.05 0.06 0.10 -0.02 0.05 -0.00 2 9 -0.08 0.03 0.00 -0.11 0.07 -0.00 -0.04 -0.20 -0.01 3 9 -0.03 -0.07 -0.06 -0.06 -0.11 -0.05 -0.05 0.15 -0.04 4 8 -0.06 -0.05 -0.06 -0.06 -0.06 -0.09 -0.11 0.08 -0.06 5 7 0.13 -0.02 0.04 0.05 -0.00 -0.02 0.24 0.15 0.08 6 7 -0.06 0.30 0.07 0.04 -0.12 0.07 -0.01 0.05 0.00 7 7 0.08 -0.05 0.01 0.02 0.03 -0.01 0.10 0.11 0.01 8 7 0.05 -0.12 -0.00 0.01 -0.06 0.02 -0.01 -0.15 -0.02 9 7 -0.00 0.24 0.14 0.11 -0.14 0.12 -0.00 -0.05 0.01 10 6 -0.02 -0.02 -0.02 -0.02 -0.02 -0.04 -0.03 0.09 0.00 11 6 0.01 0.01 0.01 0.03 0.00 0.01 -0.02 0.11 0.02 12 6 0.08 -0.04 -0.02 0.05 -0.01 -0.07 0.14 0.08 -0.01 13 6 -0.05 0.02 0.01 -0.06 0.02 -0.01 -0.03 0.01 0.05 14 6 0.14 0.01 0.01 0.20 0.05 -0.01 -0.07 0.07 0.05 15 6 -0.02 0.11 0.05 0.01 0.01 0.09 -0.02 0.10 0.00 16 6 -0.06 0.02 -0.01 -0.08 0.03 -0.02 -0.04 -0.08 0.01 17 6 -0.06 0.08 0.02 -0.10 0.11 0.01 0.02 -0.15 0.00 18 6 -0.05 0.26 0.05 0.07 -0.16 0.04 0.01 -0.05 -0.00 19 6 -0.06 -0.00 -0.02 -0.08 0.00 -0.03 -0.04 -0.06 -0.03 20 6 -0.06 0.08 0.00 -0.10 0.13 0.01 0.04 -0.21 -0.04 21 6 0.11 -0.07 0.03 0.04 -0.06 -0.01 0.17 0.00 0.05 22 6 -0.01 0.12 0.04 0.08 -0.12 0.05 0.01 -0.09 -0.01 23 6 -0.05 0.01 -0.02 -0.09 0.01 -0.02 -0.02 -0.05 -0.03 24 6 -0.04 0.13 0.00 0.04 -0.10 -0.01 0.00 -0.05 0.00 25 6 0.03 -0.10 -0.01 -0.00 -0.00 0.03 -0.05 -0.08 -0.04 26 6 -0.00 -0.00 -0.03 0.05 -0.00 -0.04 -0.00 -0.02 0.00 27 6 -0.03 -0.01 -0.02 -0.02 -0.03 -0.00 -0.01 -0.03 0.00 28 6 0.02 -0.18 -0.08 0.00 0.12 -0.07 -0.02 0.03 0.00 29 6 -0.01 -0.19 -0.07 -0.07 0.10 -0.04 -0.03 0.03 0.00 30 6 0.01 -0.23 -0.09 -0.05 0.15 -0.07 -0.03 0.05 0.00 31 6 -0.00 -0.06 -0.02 -0.01 0.06 -0.04 -0.02 0.02 0.00 32 1 0.00 -0.02 -0.02 -0.01 -0.04 -0.05 -0.01 0.14 0.05 33 1 0.10 -0.09 -0.08 0.06 -0.02 -0.12 0.18 -0.04 -0.09 34 1 0.12 -0.05 -0.01 0.09 -0.00 -0.05 0.16 0.10 0.01 35 1 0.21 0.03 0.08 0.37 0.05 0.13 -0.17 0.07 -0.03 36 1 0.19 0.00 -0.09 0.27 0.12 -0.21 -0.11 -0.02 0.15 37 1 0.13 0.02 0.05 0.10 0.01 0.02 0.01 0.10 0.06 38 1 -0.01 -0.04 -0.04 -0.03 -0.05 -0.08 -0.11 0.09 -0.04 39 1 -0.07 0.11 0.02 -0.12 0.15 0.01 0.04 -0.20 0.01 40 1 -0.05 -0.04 -0.03 -0.06 -0.04 -0.03 -0.06 -0.04 -0.04 41 1 -0.05 0.12 0.01 -0.10 0.19 0.02 0.09 -0.29 -0.07 42 1 0.14 -0.06 0.05 0.07 -0.09 -0.02 0.27 -0.01 0.09 43 1 0.02 0.04 0.02 0.10 -0.13 0.04 0.02 -0.16 -0.01 44 1 -0.02 -0.13 -0.03 -0.03 0.01 0.05 -0.20 -0.15 -0.10 45 1 0.00 0.05 -0.02 0.10 -0.03 -0.04 0.00 -0.03 0.00 46 1 -0.05 0.04 -0.00 -0.04 -0.07 0.03 -0.01 -0.05 0.01 47 1 0.04 -0.23 -0.10 0.02 0.17 -0.10 -0.01 0.05 -0.00 48 1 -0.01 -0.25 -0.08 -0.12 0.13 -0.04 -0.03 0.04 0.01 16 17 18 A A A Frequencies -- 201.5777 211.7454 225.5719 Red. masses -- 4.7267 3.8066 1.4730 Frc consts -- 0.1132 0.1006 0.0442 IR Inten -- 3.6612 2.5108 0.2323 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.04 -0.00 0.08 0.03 0.04 0.00 0.02 -0.01 2 9 -0.11 -0.05 0.13 0.04 0.00 -0.04 -0.02 0.03 0.04 3 9 0.08 0.04 -0.11 -0.01 -0.00 0.02 0.03 0.01 -0.02 4 8 -0.04 -0.11 -0.05 0.02 -0.02 0.02 -0.01 -0.01 -0.01 5 7 0.00 0.05 -0.13 0.02 0.00 0.03 -0.01 -0.02 -0.03 6 7 -0.00 -0.07 -0.02 -0.10 0.03 -0.03 -0.01 0.04 -0.02 7 7 -0.05 0.16 -0.07 0.02 -0.01 0.02 -0.01 0.00 -0.02 8 7 -0.04 0.01 0.05 0.00 -0.01 -0.01 0.01 -0.00 0.01 9 7 -0.02 0.03 -0.02 -0.10 -0.03 -0.11 -0.04 -0.02 -0.00 10 6 0.02 -0.03 0.04 -0.01 0.00 0.00 0.00 -0.02 0.00 11 6 0.01 -0.05 -0.00 -0.03 0.01 0.04 0.02 -0.00 -0.00 12 6 0.06 0.09 -0.08 -0.00 -0.00 0.01 0.01 -0.00 -0.02 13 6 0.01 -0.04 0.13 0.00 0.01 -0.03 0.01 -0.02 0.02 14 6 0.01 0.04 -0.07 0.14 0.03 0.04 0.07 -0.01 0.00 15 6 0.01 -0.10 -0.00 -0.05 0.04 0.06 -0.00 0.04 -0.00 16 6 -0.03 -0.05 0.11 0.01 0.01 -0.02 0.00 -0.02 0.03 17 6 0.06 -0.01 0.12 -0.01 -0.00 -0.03 0.02 0.01 0.03 18 6 -0.02 0.03 -0.02 -0.05 -0.01 -0.11 -0.01 -0.01 -0.02 19 6 -0.02 -0.04 0.02 0.01 0.00 -0.00 0.01 -0.03 0.01 20 6 0.09 0.03 0.06 -0.01 -0.02 -0.02 0.02 0.04 0.02 21 6 0.01 -0.03 -0.06 0.01 0.00 0.02 0.00 -0.02 -0.01 22 6 -0.01 0.08 -0.01 0.06 -0.03 -0.09 0.01 -0.03 -0.03 23 6 0.05 0.01 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 24 6 -0.02 0.04 -0.02 -0.07 -0.02 -0.12 -0.02 -0.02 -0.02 25 6 -0.08 0.13 0.05 0.01 -0.02 -0.00 0.00 0.01 0.01 26 6 -0.03 0.01 -0.00 -0.14 -0.04 -0.02 -0.04 -0.02 0.00 27 6 0.00 0.03 -0.02 0.02 -0.00 -0.10 -0.01 -0.01 -0.02 28 6 -0.01 -0.03 0.02 -0.09 -0.02 0.11 -0.03 -0.00 0.02 29 6 0.02 -0.01 0.00 0.08 0.02 0.03 -0.01 0.00 0.00 30 6 0.01 -0.04 0.02 0.00 0.01 0.13 -0.03 0.01 0.03 31 6 0.01 -0.02 0.02 -0.00 0.00 0.11 -0.03 0.00 0.03 32 1 -0.01 -0.09 -0.03 -0.07 -0.01 -0.00 0.03 -0.02 -0.00 33 1 0.06 0.13 -0.15 0.00 -0.02 0.00 0.01 0.01 -0.03 34 1 0.11 0.17 -0.03 0.00 -0.01 0.01 0.02 0.01 -0.01 35 1 0.28 -0.05 0.11 0.46 -0.06 0.26 -0.35 0.26 -0.20 36 1 0.07 0.34 -0.29 0.25 0.24 -0.27 0.01 -0.47 0.29 37 1 -0.29 -0.09 -0.09 -0.12 -0.05 0.13 0.59 0.19 -0.08 38 1 -0.03 -0.11 -0.11 0.03 -0.02 0.00 -0.01 -0.01 -0.00 39 1 0.11 -0.02 0.17 -0.01 -0.00 -0.04 0.03 0.02 0.04 40 1 -0.06 -0.05 -0.03 0.02 0.01 0.00 -0.00 -0.03 -0.01 41 1 0.13 0.06 0.05 -0.02 -0.03 -0.01 0.02 0.08 0.03 42 1 0.05 -0.12 -0.09 0.01 0.02 0.02 0.00 -0.03 -0.02 43 1 -0.02 0.15 -0.01 0.13 -0.06 -0.15 0.02 -0.06 -0.03 44 1 -0.12 0.19 0.12 0.01 -0.04 -0.02 0.00 0.03 0.03 45 1 -0.05 0.01 -0.00 -0.24 -0.07 -0.03 -0.06 -0.03 -0.00 46 1 0.01 0.04 -0.03 0.07 0.01 -0.18 -0.01 -0.02 -0.03 47 1 -0.02 -0.05 0.04 -0.15 -0.03 0.20 -0.04 0.00 0.03 48 1 0.05 -0.02 0.00 0.19 0.05 0.04 0.01 0.01 0.01 19 20 21 A A A Frequencies -- 239.6080 241.3112 278.7158 Red. masses -- 6.4007 3.8255 6.8300 Frc consts -- 0.2165 0.1312 0.3126 IR Inten -- 0.5132 0.3350 0.3075 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 0.02 0.09 -0.06 0.11 -0.04 -0.08 0.06 2 9 0.06 -0.27 -0.06 0.01 0.04 -0.07 0.05 0.01 -0.01 3 9 0.04 -0.20 -0.05 -0.08 0.02 0.04 0.02 0.01 -0.01 4 8 0.01 -0.03 -0.00 0.03 -0.00 0.04 0.01 -0.09 0.01 5 7 0.00 0.01 -0.03 0.05 0.06 -0.01 -0.01 -0.03 -0.03 6 7 -0.01 -0.03 0.01 -0.01 -0.16 0.04 -0.10 0.20 0.07 7 7 -0.01 0.03 -0.02 0.00 0.07 -0.01 -0.00 -0.02 -0.01 8 7 -0.01 -0.00 0.01 -0.02 -0.02 0.00 0.01 -0.01 0.01 9 7 -0.01 0.01 -0.01 0.00 0.05 -0.03 0.11 -0.14 -0.07 10 6 -0.00 -0.01 0.00 -0.00 0.00 0.02 -0.02 -0.03 0.02 11 6 -0.00 -0.02 0.01 -0.02 -0.04 0.03 -0.06 -0.03 0.02 12 6 -0.01 0.00 -0.01 0.02 0.03 -0.01 0.00 -0.01 -0.01 13 6 -0.02 0.05 0.01 -0.01 0.01 -0.05 -0.01 0.01 -0.00 14 6 0.01 0.01 -0.02 -0.08 0.10 -0.09 -0.10 0.09 -0.07 15 6 -0.00 -0.02 0.02 -0.00 -0.14 0.07 -0.07 0.02 0.05 16 6 -0.04 0.16 0.04 -0.01 -0.01 -0.07 0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 -0.05 -0.01 -0.05 0.01 0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.15 0.04 19 6 -0.10 0.44 0.10 -0.01 -0.07 -0.04 0.01 -0.01 0.01 20 6 0.01 -0.04 -0.01 -0.06 -0.02 -0.03 0.01 -0.01 -0.00 21 6 0.00 -0.01 -0.01 0.03 0.01 0.00 -0.00 -0.03 -0.01 22 6 0.01 0.02 0.00 0.04 0.11 0.02 -0.08 0.19 0.05 23 6 -0.04 0.15 0.03 -0.05 -0.04 -0.02 0.02 -0.00 0.00 24 6 -0.01 0.01 -0.01 -0.02 0.05 -0.02 0.02 -0.13 -0.03 25 6 -0.02 0.02 0.01 -0.04 0.02 -0.00 0.01 0.00 0.02 26 6 -0.01 0.00 -0.00 -0.02 0.04 -0.01 0.06 -0.22 -0.07 27 6 0.00 0.01 -0.01 0.01 0.05 -0.02 0.08 -0.21 -0.04 28 6 -0.00 -0.00 0.01 0.00 -0.02 0.01 0.03 0.03 -0.02 29 6 0.01 -0.00 0.00 0.04 -0.01 0.00 0.06 0.01 -0.01 30 6 0.00 -0.01 0.01 0.04 -0.05 0.01 0.03 0.26 0.01 31 6 0.00 -0.01 0.01 0.04 -0.04 0.01 0.05 0.23 -0.00 32 1 -0.00 -0.04 -0.01 -0.06 -0.07 -0.03 -0.06 -0.06 -0.01 33 1 -0.00 -0.01 0.01 0.03 -0.01 -0.03 0.00 0.01 -0.05 34 1 -0.04 0.01 -0.02 0.02 0.07 0.01 0.04 0.01 0.01 35 1 -0.19 0.16 -0.11 -0.42 0.38 -0.22 -0.16 0.19 -0.06 36 1 -0.03 -0.18 0.12 -0.15 -0.14 0.17 -0.13 0.15 -0.03 37 1 0.25 0.09 -0.10 0.29 0.19 -0.32 -0.09 0.06 -0.22 38 1 -0.00 -0.03 -0.03 0.03 -0.00 0.02 0.05 -0.09 -0.03 39 1 0.02 -0.11 -0.02 -0.07 0.01 -0.08 0.01 -0.00 -0.00 40 1 -0.11 0.49 0.11 0.02 -0.07 -0.02 0.00 -0.01 0.00 41 1 0.06 -0.29 -0.06 -0.07 -0.00 -0.02 0.01 -0.01 -0.00 42 1 0.02 -0.03 -0.02 0.06 -0.00 0.00 -0.01 -0.05 -0.02 43 1 0.02 0.04 -0.00 0.05 0.24 0.01 -0.07 0.18 0.05 44 1 -0.03 0.04 0.02 -0.08 0.02 -0.00 0.02 0.03 0.04 45 1 -0.02 0.00 -0.00 -0.04 0.05 -0.01 0.11 -0.37 -0.09 46 1 0.00 0.01 -0.01 0.02 0.08 -0.04 0.12 -0.32 -0.09 47 1 -0.01 -0.01 0.01 -0.01 -0.05 0.03 0.01 0.03 0.00 48 1 0.02 -0.00 0.00 0.06 -0.01 0.00 0.04 -0.01 -0.01 22 23 24 A A A Frequencies -- 284.9603 289.1349 302.3972 Red. masses -- 7.9858 4.3063 7.4840 Frc consts -- 0.3821 0.2121 0.4032 IR Inten -- 0.5158 0.1516 3.3344 Atom AN X Y Z X Y Z X Y Z 1 16 0.22 -0.03 -0.07 -0.06 -0.08 -0.07 -0.02 0.08 -0.06 2 9 -0.07 -0.00 -0.00 -0.06 -0.01 -0.01 -0.18 -0.04 -0.01 3 9 -0.04 -0.03 0.02 -0.05 -0.02 0.04 -0.09 -0.04 0.13 4 8 -0.01 0.12 -0.03 0.09 0.05 0.10 0.37 -0.14 0.21 5 7 -0.01 -0.02 -0.01 0.06 0.12 0.04 0.04 -0.01 -0.13 6 7 0.15 0.03 -0.05 0.02 -0.07 -0.04 0.01 0.14 -0.02 7 7 -0.00 -0.01 -0.01 0.00 0.12 0.01 -0.01 0.06 -0.10 8 7 0.01 0.00 -0.00 -0.06 0.00 -0.02 0.02 -0.06 0.06 9 7 -0.19 -0.12 0.11 0.03 -0.03 -0.01 -0.02 -0.00 0.02 10 6 0.05 0.03 -0.03 0.02 0.00 0.03 0.06 -0.03 0.07 11 6 0.11 0.03 -0.04 0.02 -0.04 -0.01 0.00 -0.01 0.05 12 6 0.00 -0.01 -0.00 -0.01 0.04 0.05 0.00 0.00 0.01 13 6 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.03 0.02 -0.02 14 6 -0.09 -0.02 -0.02 0.23 -0.16 0.09 -0.06 0.11 -0.05 15 6 0.15 -0.02 -0.07 0.01 -0.06 -0.04 0.01 0.10 -0.03 16 6 -0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.01 -0.04 17 6 -0.02 -0.01 -0.00 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 18 6 0.09 0.10 -0.01 -0.02 0.03 -0.00 0.01 -0.00 -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 -0.03 -0.00 -0.01 -0.04 -0.03 -0.02 21 6 0.00 -0.01 -0.01 0.03 0.08 0.02 0.07 -0.10 -0.06 22 6 0.13 0.23 -0.00 -0.09 0.14 0.01 0.02 -0.14 -0.03 23 6 -0.04 0.01 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.02 24 6 0.05 -0.04 0.03 0.00 -0.02 -0.00 0.02 -0.00 0.02 25 6 0.00 -0.00 -0.00 -0.07 0.03 -0.02 -0.03 0.05 0.04 26 6 0.00 -0.11 0.08 0.02 -0.05 -0.01 0.01 0.01 0.02 27 6 -0.08 -0.12 0.03 0.02 -0.04 -0.01 -0.01 0.00 0.02 28 6 -0.06 -0.01 0.07 0.01 0.00 -0.01 0.00 0.00 0.00 29 6 -0.14 -0.04 0.02 0.01 -0.00 -0.01 -0.03 -0.00 0.00 30 6 -0.20 0.06 0.07 0.01 0.05 -0.01 -0.02 -0.01 -0.00 31 6 -0.24 0.04 0.08 0.01 0.05 -0.01 -0.03 -0.01 -0.00 32 1 0.14 0.09 0.02 0.02 -0.04 -0.01 0.06 -0.07 0.06 33 1 -0.01 -0.00 0.05 0.01 -0.03 0.09 0.01 -0.04 0.11 34 1 -0.04 -0.04 -0.03 -0.08 0.08 0.04 -0.14 0.08 0.00 35 1 -0.04 -0.18 -0.07 0.27 -0.18 0.12 -0.06 0.18 -0.00 36 1 -0.14 0.18 0.03 0.31 -0.39 -0.01 -0.08 0.24 -0.05 37 1 -0.29 -0.10 -0.01 0.35 -0.05 0.30 -0.11 0.05 -0.19 38 1 -0.07 0.11 0.02 0.05 0.03 0.06 0.37 -0.16 -0.01 39 1 -0.03 0.00 -0.02 -0.03 0.01 -0.02 -0.04 0.00 -0.04 40 1 0.00 0.03 -0.00 0.00 -0.00 -0.01 0.02 0.01 -0.02 41 1 -0.02 0.03 -0.00 -0.02 0.00 -0.01 -0.00 -0.03 -0.04 42 1 -0.00 -0.00 -0.01 0.07 0.09 0.04 0.13 -0.19 -0.08 43 1 0.13 0.34 -0.01 -0.14 0.24 0.04 0.03 -0.28 -0.03 44 1 0.01 0.00 -0.00 -0.14 -0.01 -0.06 -0.08 0.12 0.12 45 1 -0.02 -0.20 0.06 0.03 -0.09 -0.02 0.01 0.04 0.03 46 1 -0.13 -0.19 0.11 0.03 -0.06 -0.01 -0.03 0.00 0.04 47 1 -0.01 0.00 -0.01 0.01 -0.00 -0.01 0.01 0.01 -0.02 48 1 -0.10 -0.05 0.02 0.00 -0.01 -0.01 -0.03 0.00 0.01 25 26 27 A A A Frequencies -- 317.1827 339.2455 365.9028 Red. masses -- 7.6647 7.0101 5.4874 Frc consts -- 0.4543 0.4753 0.4329 IR Inten -- 1.3389 8.5768 2.7786 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.11 -0.00 0.01 -0.01 -0.00 -0.03 -0.02 2 9 -0.24 -0.07 0.09 0.23 0.09 -0.06 0.05 -0.04 -0.01 3 9 0.02 -0.03 0.14 -0.02 0.01 -0.18 -0.09 0.10 -0.15 4 8 0.01 0.37 -0.04 -0.07 0.22 0.24 0.13 0.02 -0.01 5 7 -0.02 -0.12 -0.15 0.08 -0.03 -0.19 -0.10 -0.12 -0.04 6 7 -0.06 -0.04 0.06 -0.00 0.02 -0.00 0.02 -0.06 -0.01 7 7 -0.02 -0.07 -0.11 -0.00 0.07 -0.16 -0.03 -0.13 -0.01 8 7 0.08 -0.04 0.05 0.06 -0.08 0.07 0.05 0.03 0.01 9 7 0.05 0.01 -0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.09 0.10 -0.11 -0.07 -0.05 0.10 0.07 0.09 -0.00 11 6 0.00 0.08 -0.07 -0.00 -0.04 0.02 -0.01 0.07 0.02 12 6 -0.01 -0.07 -0.04 -0.06 -0.06 0.05 0.14 0.08 -0.03 13 6 0.06 0.03 0.01 -0.05 -0.08 -0.01 -0.04 0.21 0.07 14 6 -0.02 -0.07 0.04 -0.01 -0.04 0.03 0.06 0.03 0.07 15 6 -0.05 -0.03 0.06 0.00 0.01 -0.00 0.00 0.00 -0.00 16 6 0.04 0.01 0.01 -0.04 -0.04 0.00 -0.04 0.07 0.03 17 6 0.03 0.02 0.01 -0.03 -0.04 0.01 -0.08 0.12 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 -0.04 -0.08 -0.02 0.08 -0.06 -0.06 0.05 20 6 0.04 -0.00 -0.03 -0.05 0.02 0.08 -0.03 -0.20 0.05 21 6 0.05 -0.13 -0.07 0.13 -0.13 -0.10 -0.07 -0.07 -0.03 22 6 -0.03 0.02 0.03 0.00 -0.02 -0.01 -0.02 0.06 0.00 23 6 0.04 0.01 -0.02 -0.07 -0.00 0.05 -0.09 -0.13 0.03 24 6 -0.04 0.00 -0.06 0.00 -0.00 0.01 0.00 -0.00 -0.00 25 6 0.04 -0.00 0.02 -0.03 0.05 0.03 0.07 -0.01 0.03 26 6 -0.04 -0.00 -0.06 0.01 0.00 0.01 -0.00 0.00 -0.00 27 6 0.02 0.01 -0.06 -0.00 -0.00 0.01 -0.00 0.01 -0.00 28 6 -0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 29 6 0.06 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.05 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 31 6 0.07 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 32 1 -0.12 0.21 -0.10 0.04 -0.07 0.03 -0.03 0.11 0.02 33 1 -0.03 -0.07 0.16 -0.02 -0.19 0.09 0.09 0.29 -0.20 34 1 -0.19 -0.13 -0.13 -0.21 0.15 0.09 0.36 0.04 0.04 35 1 -0.01 -0.19 -0.03 0.09 -0.11 0.06 0.05 0.04 0.07 36 1 -0.03 -0.10 0.07 0.01 0.04 -0.04 0.09 -0.08 0.05 37 1 -0.05 -0.05 0.16 -0.12 -0.08 0.05 0.14 0.08 0.13 38 1 -0.11 0.36 0.13 -0.28 0.17 0.27 0.21 0.03 -0.03 39 1 0.04 0.05 0.03 -0.05 -0.02 -0.00 -0.14 0.18 0.05 40 1 0.06 0.05 -0.04 -0.07 0.00 0.11 0.00 -0.07 0.10 41 1 0.07 -0.01 -0.04 -0.10 0.05 0.10 -0.01 -0.32 0.03 42 1 0.06 -0.20 -0.10 0.23 -0.25 -0.12 -0.14 -0.07 -0.06 43 1 -0.02 0.05 0.02 0.01 -0.05 -0.01 -0.04 0.12 0.02 44 1 0.05 0.07 0.10 -0.10 0.13 0.13 0.16 0.04 0.06 45 1 -0.06 -0.02 -0.06 0.01 0.00 0.01 -0.00 -0.01 -0.00 46 1 0.06 0.02 -0.11 -0.00 -0.00 0.01 -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 -- 392.0885 403.6711 406.1297 Red. masses -- 6.3603 4.7890 3.0752 Frc consts -- 0.5761 0.4598 0.2989 IR Inten -- 0.7295 4.2918 0.3161 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.05 -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 0.01 3 9 -0.04 -0.00 -0.21 -0.02 -0.07 -0.04 0.01 0.02 0.00 4 8 0.23 0.07 -0.05 0.04 0.02 -0.02 -0.00 -0.01 0.00 5 7 0.00 0.06 0.09 -0.02 -0.03 0.01 0.01 0.01 -0.00 6 7 0.00 0.09 0.07 0.04 -0.08 -0.02 -0.01 0.02 0.00 7 7 0.01 0.04 0.07 0.01 -0.05 0.01 -0.00 0.01 -0.00 8 7 -0.06 0.04 -0.04 0.03 -0.01 0.00 -0.01 0.00 -0.00 9 7 -0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.00 0.00 0.00 10 6 0.12 0.01 -0.12 0.04 0.04 0.00 -0.01 -0.01 -0.01 11 6 0.08 -0.04 -0.15 0.03 0.14 0.13 -0.01 -0.03 -0.03 12 6 0.02 -0.00 -0.04 0.05 0.05 -0.03 -0.02 -0.01 0.01 13 6 0.06 -0.11 -0.02 0.06 -0.17 -0.03 -0.01 0.03 0.01 14 6 -0.06 -0.14 -0.14 -0.01 0.21 0.15 -0.00 -0.04 -0.03 15 6 0.01 -0.03 0.00 0.03 0.05 0.02 -0.01 -0.00 -0.00 16 6 0.03 -0.05 0.02 0.02 -0.08 -0.03 -0.00 0.02 0.01 17 6 -0.04 -0.12 0.03 0.03 -0.19 -0.03 -0.01 0.04 0.01 18 6 0.01 0.03 0.04 0.01 -0.04 0.01 0.00 -0.00 -0.00 19 6 -0.04 -0.01 0.10 -0.01 0.02 0.00 0.00 -0.00 0.00 20 6 -0.09 0.04 0.15 -0.05 0.15 0.06 0.01 -0.03 -0.01 21 6 -0.03 0.10 0.05 -0.01 -0.02 0.01 0.00 0.01 -0.00 22 6 0.03 -0.09 0.04 -0.06 0.07 0.03 0.01 -0.03 -0.01 23 6 -0.11 0.02 0.10 -0.06 0.11 0.03 0.01 -0.02 -0.00 24 6 -0.03 0.02 -0.05 -0.02 -0.02 -0.04 0.00 0.01 0.01 25 6 -0.03 -0.00 -0.03 0.04 -0.03 0.01 -0.01 0.01 -0.00 26 6 -0.05 -0.00 -0.04 -0.02 -0.06 -0.04 0.04 -0.20 -0.02 27 6 0.00 -0.01 -0.06 -0.02 0.08 -0.03 -0.04 0.21 0.04 28 6 -0.03 -0.03 0.00 -0.04 0.07 0.01 -0.03 0.20 0.03 29 6 0.02 0.01 -0.02 0.02 -0.05 -0.02 0.04 -0.20 -0.03 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 -0.01 32 1 0.01 0.00 -0.18 0.03 0.21 0.17 -0.01 -0.04 -0.04 33 1 0.00 0.02 0.02 0.05 0.12 -0.17 -0.02 -0.04 0.05 34 1 0.00 -0.10 -0.09 0.20 0.03 0.01 -0.06 -0.02 -0.01 35 1 -0.11 -0.28 -0.26 -0.01 0.26 0.18 -0.00 -0.06 -0.04 36 1 -0.13 -0.09 -0.01 -0.01 0.25 0.14 -0.00 -0.05 -0.03 37 1 -0.14 -0.16 -0.09 -0.01 0.19 0.08 -0.00 -0.04 -0.02 38 1 0.23 0.08 -0.02 -0.00 0.00 -0.05 0.01 -0.00 0.01 39 1 -0.09 -0.14 -0.04 0.03 -0.29 -0.07 -0.01 0.06 0.01 40 1 0.05 -0.01 0.18 0.02 -0.01 0.02 -0.00 0.00 0.00 41 1 -0.14 0.10 0.17 -0.06 0.25 0.07 0.01 -0.05 -0.01 42 1 -0.05 0.16 0.08 -0.03 -0.02 0.00 0.01 0.01 0.00 43 1 0.04 -0.18 0.03 -0.11 0.16 0.07 0.02 0.01 -0.01 44 1 -0.04 -0.06 -0.09 0.06 -0.03 0.01 -0.02 0.00 -0.00 45 1 -0.08 -0.00 -0.05 -0.03 -0.14 -0.05 0.09 -0.45 -0.06 46 1 0.02 -0.02 -0.10 -0.02 0.16 -0.04 -0.08 0.41 0.07 47 1 -0.05 -0.05 0.03 -0.07 0.15 0.04 -0.07 0.42 0.06 48 1 0.06 0.01 -0.02 0.06 -0.10 -0.03 0.08 -0.45 -0.06 31 32 33 A A A Frequencies -- 424.0387 446.9568 462.9562 Red. masses -- 2.5126 5.5471 5.1663 Frc consts -- 0.2662 0.6529 0.6524 IR Inten -- 2.1468 0.3179 1.1233 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.01 -0.09 -0.01 -0.03 -0.01 0.04 -0.01 2 9 -0.00 -0.01 -0.04 0.03 0.02 -0.03 -0.00 0.00 -0.00 3 9 -0.05 -0.04 0.06 -0.02 0.02 0.03 0.00 0.00 -0.01 4 8 -0.06 0.06 0.09 -0.07 -0.07 -0.01 -0.01 0.00 -0.03 5 7 -0.04 -0.03 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 6 7 0.00 0.04 0.02 0.20 0.00 0.12 0.01 -0.13 -0.03 7 7 -0.02 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.01 -0.00 8 7 0.01 0.04 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.00 9 7 -0.00 -0.01 -0.00 -0.06 -0.01 -0.03 0.03 -0.12 -0.01 10 6 0.01 -0.03 0.08 0.01 -0.03 0.05 0.01 0.02 -0.01 11 6 0.03 -0.07 -0.02 0.13 0.01 0.00 -0.01 0.02 0.04 12 6 0.17 0.10 0.00 -0.05 -0.02 0.05 -0.02 -0.01 0.00 13 6 0.01 -0.02 0.03 -0.00 0.01 0.02 0.01 0.00 -0.01 14 6 -0.00 -0.07 -0.05 -0.02 0.01 0.00 0.01 0.05 0.05 15 6 0.01 -0.04 -0.01 0.14 0.03 -0.01 0.01 -0.06 0.00 16 6 -0.02 -0.02 -0.02 -0.01 0.00 -0.02 0.01 0.00 -0.01 17 6 0.03 -0.03 0.01 -0.01 0.12 0.04 -0.00 -0.00 -0.00 18 6 0.00 0.02 0.01 0.12 -0.00 0.17 -0.02 0.06 -0.01 19 6 -0.02 0.01 -0.06 -0.01 0.03 -0.02 0.01 -0.00 0.01 20 6 0.01 0.04 -0.03 0.03 -0.07 -0.03 -0.01 -0.00 0.01 21 6 -0.04 0.01 -0.01 0.02 -0.00 -0.01 0.00 -0.01 -0.00 22 6 0.01 -0.06 0.01 0.00 -0.03 0.19 0.03 -0.15 -0.03 23 6 -0.02 0.03 -0.05 0.01 -0.07 -0.04 -0.00 -0.00 0.01 24 6 -0.01 0.02 -0.01 -0.03 0.03 -0.15 -0.06 0.32 0.06 25 6 0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 26 6 -0.01 -0.01 -0.01 -0.11 -0.00 -0.13 0.00 0.03 0.01 27 6 -0.00 0.00 -0.01 -0.01 0.02 -0.20 -0.00 0.03 0.02 28 6 -0.01 -0.01 -0.00 -0.07 -0.02 0.00 0.04 -0.19 -0.03 29 6 0.01 -0.02 -0.01 0.06 0.01 -0.09 0.03 -0.19 -0.02 30 6 -0.00 0.01 0.00 -0.01 0.00 0.03 -0.02 0.10 0.01 31 6 -0.00 0.02 0.01 0.02 -0.00 0.14 -0.06 0.30 0.03 32 1 0.04 -0.11 -0.03 0.21 -0.02 0.05 -0.03 0.05 0.04 33 1 0.15 0.30 -0.44 -0.04 -0.08 0.19 -0.02 -0.03 0.08 34 1 0.58 0.23 0.20 -0.19 -0.02 0.00 -0.09 -0.04 -0.04 35 1 0.00 -0.10 -0.06 -0.07 -0.06 -0.08 0.02 0.10 0.08 36 1 -0.02 -0.04 -0.03 -0.08 0.11 0.11 0.03 0.03 0.02 37 1 -0.04 -0.09 -0.05 -0.10 -0.04 -0.04 0.05 0.06 0.03 38 1 -0.17 0.03 0.10 -0.06 -0.07 -0.04 0.02 0.01 -0.02 39 1 0.05 -0.06 0.02 -0.04 0.23 0.06 -0.01 -0.00 -0.01 40 1 -0.04 0.00 -0.09 -0.04 0.12 -0.01 0.02 -0.00 0.02 41 1 0.08 0.06 -0.05 0.06 -0.07 -0.05 -0.01 -0.00 0.01 42 1 -0.08 0.03 -0.01 0.03 -0.02 -0.01 0.01 -0.02 -0.00 43 1 0.01 -0.11 0.01 -0.14 -0.05 0.32 0.03 -0.13 -0.03 44 1 0.06 0.01 -0.01 -0.03 0.01 0.01 0.00 -0.00 0.01 45 1 -0.01 -0.03 -0.02 -0.24 -0.04 -0.14 0.05 -0.20 -0.02 46 1 0.00 -0.00 -0.02 0.03 0.03 -0.26 0.03 -0.18 -0.01 47 1 -0.01 -0.02 0.00 -0.11 -0.06 0.06 0.10 -0.47 -0.07 48 1 0.02 -0.04 -0.01 0.19 0.02 -0.08 0.08 -0.48 -0.06 34 35 36 A A A Frequencies -- 478.3590 517.3943 528.3926 Red. masses -- 3.1086 6.4768 4.9158 Frc consts -- 0.4191 1.0215 0.8086 IR Inten -- 7.9698 5.0445 18.4239 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.01 0.02 0.02 -0.02 -0.01 2 9 0.02 -0.04 -0.01 0.23 0.00 0.24 -0.02 -0.03 0.10 3 9 0.00 -0.02 0.00 -0.17 -0.04 0.02 0.17 0.03 0.01 4 8 -0.00 -0.03 -0.00 0.08 0.01 -0.02 0.09 0.03 0.14 5 7 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.02 6 7 0.03 -0.00 0.03 -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 -0.00 -0.00 0.01 -0.00 -0.00 -0.04 -0.02 0.00 10 6 -0.01 0.03 0.01 0.01 0.02 -0.04 -0.17 -0.04 -0.07 11 6 -0.01 0.00 -0.04 0.00 0.04 -0.03 -0.08 0.02 -0.04 12 6 -0.02 -0.00 0.04 -0.04 -0.02 -0.02 -0.00 -0.02 -0.15 13 6 -0.05 0.19 0.05 -0.06 -0.05 0.11 -0.17 -0.01 -0.09 14 6 0.01 -0.03 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 15 6 0.01 0.01 -0.01 -0.01 0.03 -0.00 -0.04 0.12 -0.01 16 6 -0.05 0.21 0.05 0.01 -0.05 0.19 -0.05 -0.02 0.09 17 6 0.04 -0.17 -0.04 -0.07 -0.05 0.11 -0.09 0.01 -0.14 18 6 0.02 -0.00 0.03 -0.00 -0.01 -0.01 0.05 -0.04 0.05 19 6 0.02 -0.15 -0.03 0.02 0.05 -0.19 -0.02 -0.03 0.07 20 6 -0.02 0.09 0.02 -0.02 0.05 -0.24 -0.07 0.01 -0.11 21 6 -0.00 -0.02 -0.02 0.01 0.00 0.01 -0.00 0.01 0.02 22 6 0.01 -0.00 0.03 -0.00 0.01 -0.01 0.02 0.03 0.06 23 6 -0.02 0.11 0.02 -0.06 0.05 -0.26 0.12 0.02 0.04 24 6 0.00 0.01 -0.02 -0.00 0.01 0.01 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 -0.02 -0.00 0.01 0.01 0.01 0.03 -0.02 27 6 -0.00 0.00 -0.03 -0.00 0.00 0.01 0.01 0.02 -0.04 28 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.02 -0.01 29 6 0.01 0.00 -0.01 -0.00 -0.01 0.00 0.02 -0.01 -0.04 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 31 6 -0.00 0.00 0.02 -0.00 0.01 -0.01 -0.02 0.03 0.06 32 1 0.01 -0.02 -0.04 -0.01 0.05 -0.03 -0.03 -0.02 -0.02 33 1 -0.02 -0.03 0.16 -0.04 -0.06 0.09 0.03 -0.00 -0.60 34 1 -0.13 -0.02 -0.00 -0.13 -0.08 -0.08 0.37 0.08 0.02 35 1 0.01 -0.07 -0.05 -0.00 -0.04 -0.03 0.02 -0.02 0.01 36 1 0.01 -0.07 -0.02 -0.01 -0.02 0.01 0.02 -0.05 -0.07 37 1 0.02 -0.02 0.03 -0.01 0.01 0.05 -0.01 0.01 0.04 38 1 -0.17 -0.09 -0.18 0.28 0.07 0.08 0.12 0.04 0.13 39 1 0.12 -0.56 -0.12 0.07 -0.03 0.25 -0.02 0.01 -0.07 40 1 0.10 -0.55 -0.13 -0.21 0.06 -0.39 -0.14 -0.04 -0.05 41 1 0.01 -0.01 -0.01 0.24 0.14 -0.32 -0.26 -0.04 -0.05 42 1 -0.00 -0.04 -0.03 0.01 0.00 0.01 0.00 0.04 0.03 43 1 -0.01 0.00 0.05 0.01 0.04 -0.02 -0.04 0.12 0.11 44 1 0.01 0.03 0.03 -0.01 -0.01 -0.00 0.02 -0.03 -0.02 45 1 -0.02 -0.00 -0.02 0.00 -0.00 0.00 -0.01 0.01 -0.02 46 1 0.00 0.00 -0.03 -0.00 -0.00 0.01 0.00 0.01 -0.04 47 1 -0.01 -0.01 0.00 0.00 -0.02 -0.00 0.04 -0.04 -0.02 48 1 0.03 0.00 -0.01 -0.00 -0.02 0.00 0.06 -0.03 -0.04 37 38 39 A A A Frequencies -- 540.4887 562.9326 567.6924 Red. masses -- 8.8949 1.5227 2.6989 Frc consts -- 1.5310 0.2843 0.5125 IR Inten -- 9.9550 77.9280 48.0834 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.05 -0.15 0.00 0.02 -0.03 0.00 -0.02 0.02 2 9 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.01 0.02 -0.06 3 9 0.02 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.03 4 8 0.01 0.01 0.01 -0.03 0.02 -0.03 -0.01 -0.01 -0.02 5 7 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 6 7 0.04 -0.00 0.04 -0.00 0.01 0.02 0.00 0.01 -0.01 7 7 0.00 0.00 0.00 -0.00 0.01 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 0.01 9 7 0.28 0.07 -0.15 -0.02 0.03 0.00 0.02 -0.08 -0.02 10 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.01 11 6 0.01 -0.00 -0.01 -0.03 -0.04 0.04 0.01 0.02 -0.03 12 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.04 -0.00 0.00 -0.01 13 6 -0.02 0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.00 0.03 14 6 -0.00 -0.01 -0.01 0.00 0.01 0.02 -0.00 -0.02 -0.02 15 6 0.01 0.01 -0.01 0.01 -0.08 0.01 -0.01 0.08 -0.01 16 6 -0.01 0.01 0.01 -0.02 0.03 0.00 -0.05 -0.01 -0.02 17 6 -0.01 0.00 -0.01 0.02 -0.02 -0.01 0.06 -0.02 0.03 18 6 -0.08 -0.04 0.12 0.00 0.04 0.02 0.01 -0.06 -0.01 19 6 -0.00 -0.01 0.00 -0.02 -0.02 0.00 -0.06 -0.02 0.01 20 6 -0.01 -0.00 -0.01 0.01 0.01 0.01 0.05 0.01 0.04 21 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 22 6 0.07 0.00 0.14 0.02 -0.03 0.02 -0.01 0.05 -0.00 23 6 0.01 -0.00 0.00 0.00 0.02 0.01 -0.00 0.02 0.01 24 6 -0.25 -0.06 0.10 0.00 0.03 0.00 0.02 -0.10 -0.01 25 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 26 6 -0.26 -0.05 -0.01 0.01 -0.03 -0.01 -0.01 0.05 0.01 27 6 -0.17 -0.05 0.15 0.01 -0.03 -0.01 -0.01 0.07 0.02 28 6 -0.25 -0.04 -0.04 0.00 0.02 -0.00 -0.00 -0.04 -0.01 29 6 -0.13 -0.05 0.16 -0.00 0.02 -0.01 0.00 -0.04 -0.01 30 6 0.08 0.02 -0.05 -0.01 0.05 0.01 0.03 -0.16 -0.03 31 6 0.29 0.06 -0.05 0.02 -0.09 0.01 -0.03 0.22 0.05 32 1 0.02 -0.01 0.00 -0.04 -0.03 0.04 0.02 -0.01 -0.03 33 1 -0.00 -0.00 -0.05 -0.00 -0.01 -0.02 -0.01 0.01 0.03 34 1 0.03 0.00 -0.00 0.00 -0.02 -0.04 -0.02 -0.01 -0.02 35 1 -0.01 -0.01 -0.02 0.02 0.09 0.08 0.00 -0.07 -0.05 36 1 -0.01 0.01 0.01 0.02 0.02 -0.02 -0.01 -0.02 -0.00 37 1 -0.01 -0.01 -0.02 0.03 0.01 -0.03 -0.03 -0.02 0.02 38 1 -0.01 0.00 -0.00 0.72 0.25 0.55 0.59 0.17 0.39 39 1 -0.00 -0.00 -0.01 0.05 -0.01 0.03 0.09 0.00 0.07 40 1 -0.01 -0.02 -0.01 -0.01 -0.08 -0.01 -0.06 -0.03 -0.01 41 1 -0.03 -0.01 -0.01 0.00 0.00 0.01 0.09 0.01 0.03 42 1 0.00 0.01 0.00 0.01 0.01 0.01 0.01 -0.00 0.00 43 1 0.04 0.01 0.15 -0.00 -0.08 0.03 -0.00 0.06 -0.01 44 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.02 -0.01 -0.01 45 1 -0.16 -0.03 -0.00 0.03 -0.11 -0.02 -0.05 0.31 0.05 46 1 -0.12 -0.03 0.07 0.02 -0.11 -0.02 -0.06 0.30 0.06 47 1 -0.37 -0.09 0.15 0.02 -0.04 -0.02 -0.04 0.19 0.02 48 1 -0.34 -0.08 0.13 0.02 -0.04 -0.02 -0.05 0.17 0.02 40 41 42 A A A Frequencies -- 572.3699 577.7687 609.9484 Red. masses -- 6.9217 4.3365 4.6037 Frc consts -- 1.3360 0.8529 1.0091 IR Inten -- 0.2006 2.5893 8.2960 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 -0.05 -0.04 0.12 2 9 -0.00 -0.00 0.01 0.02 0.04 -0.10 -0.03 -0.05 0.07 3 9 -0.01 -0.00 -0.01 0.01 -0.02 0.06 -0.01 0.03 -0.05 4 8 0.00 0.00 -0.00 0.04 -0.05 0.01 -0.09 -0.02 0.04 5 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 6 7 -0.02 0.01 -0.03 0.03 -0.07 -0.06 0.06 0.01 -0.14 7 7 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.03 0.01 8 7 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 9 7 -0.08 0.01 -0.13 0.01 0.06 -0.01 0.05 0.01 -0.01 10 6 0.01 0.00 0.00 -0.03 0.03 0.01 0.01 -0.08 0.04 11 6 -0.02 -0.01 0.01 0.04 0.11 -0.12 0.17 -0.03 0.04 12 6 0.00 0.00 0.01 -0.01 0.02 0.01 0.02 -0.01 0.01 13 6 0.01 0.00 -0.00 -0.04 -0.03 0.06 0.05 -0.00 -0.07 14 6 0.00 0.00 0.01 -0.00 -0.04 -0.06 0.01 0.01 0.01 15 6 -0.01 -0.03 -0.01 -0.02 0.23 -0.04 0.11 0.13 -0.05 16 6 0.02 -0.01 -0.00 -0.11 -0.07 -0.04 0.08 0.20 0.04 17 6 -0.01 0.00 -0.00 0.09 -0.01 0.07 -0.07 -0.01 -0.08 18 6 -0.01 0.01 -0.03 0.00 -0.07 -0.04 0.00 -0.04 -0.07 19 6 0.02 0.01 -0.01 -0.12 -0.02 0.02 0.13 0.01 -0.01 20 6 -0.01 -0.00 -0.00 0.09 0.01 0.05 -0.09 0.01 -0.03 21 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.02 0.01 22 6 -0.02 -0.00 -0.04 -0.02 0.02 -0.04 -0.06 0.01 -0.08 23 6 -0.01 -0.00 -0.00 0.01 0.02 -0.00 0.01 -0.11 -0.00 24 6 0.07 -0.01 0.12 -0.04 0.12 0.03 -0.03 0.01 0.02 25 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 26 6 0.05 -0.01 0.12 -0.02 -0.01 0.02 -0.06 -0.00 0.04 27 6 0.08 -0.00 0.09 -0.00 -0.03 0.02 -0.01 0.00 0.03 28 6 -0.13 0.01 -0.20 -0.03 -0.01 -0.01 -0.07 -0.02 0.00 29 6 -0.06 0.03 -0.24 -0.02 0.00 0.01 -0.02 -0.01 0.02 30 6 -0.08 0.01 -0.16 -0.03 0.15 0.01 -0.00 0.02 -0.01 31 6 0.22 -0.03 0.50 0.05 -0.15 -0.02 0.03 0.01 -0.05 32 1 -0.02 0.00 0.01 0.09 0.05 -0.11 0.27 -0.08 0.10 33 1 0.00 0.00 0.02 -0.01 0.01 0.04 0.02 0.02 -0.09 34 1 -0.01 0.00 0.00 -0.03 0.01 0.00 0.10 0.06 0.07 35 1 0.01 0.03 0.03 -0.01 -0.25 -0.19 -0.05 -0.03 -0.06 36 1 0.02 -0.01 -0.02 -0.04 -0.07 0.03 -0.08 0.19 0.15 37 1 0.02 0.01 0.00 -0.07 -0.01 0.13 -0.11 -0.08 -0.12 38 1 -0.14 -0.04 -0.10 0.23 -0.00 0.02 0.31 0.11 0.41 39 1 -0.02 -0.00 -0.01 0.13 0.01 0.12 -0.12 0.04 -0.11 40 1 0.03 0.02 0.01 -0.19 0.02 -0.03 0.22 -0.05 0.05 41 1 -0.01 -0.00 -0.00 0.15 0.02 0.03 -0.20 0.14 0.03 42 1 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.03 0.04 0.02 43 1 0.03 -0.02 -0.08 -0.01 0.28 -0.06 0.02 0.15 -0.15 44 1 0.01 0.00 0.00 0.00 -0.00 0.01 -0.03 0.00 -0.01 45 1 0.25 0.03 0.14 0.05 -0.31 -0.03 -0.04 -0.05 0.03 46 1 -0.03 -0.04 0.26 0.05 -0.30 -0.02 -0.00 -0.04 0.02 47 1 -0.01 0.05 -0.37 0.02 -0.30 -0.04 -0.07 -0.08 0.02 48 1 -0.25 -0.01 -0.26 0.00 -0.26 -0.03 -0.05 -0.06 0.01 43 44 45 A A A Frequencies -- 611.3411 626.1816 638.3619 Red. masses -- 4.7165 5.5273 3.6377 Frc consts -- 1.0386 1.2769 0.8734 IR Inten -- 12.5193 10.6270 11.0120 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.01 0.01 0.05 -0.01 -0.11 -0.01 -0.01 -0.01 2 9 0.04 -0.02 -0.09 -0.02 -0.04 0.00 -0.01 0.03 -0.00 3 9 0.01 0.03 0.06 -0.12 0.01 -0.03 -0.04 -0.04 -0.01 4 8 0.10 0.09 -0.00 -0.05 0.01 0.01 0.00 0.05 0.02 5 7 -0.02 -0.03 -0.00 -0.01 -0.02 -0.02 -0.06 -0.07 -0.05 6 7 0.00 0.01 -0.03 -0.08 -0.04 0.13 -0.00 0.00 -0.01 7 7 0.03 0.05 0.06 0.01 0.03 0.02 0.05 0.08 0.07 8 7 -0.03 -0.00 -0.03 -0.01 -0.00 -0.01 -0.04 -0.02 -0.04 9 7 0.01 -0.00 -0.00 -0.05 -0.01 0.01 0.00 0.00 0.00 10 6 0.01 -0.07 -0.08 -0.00 -0.05 0.00 0.00 -0.10 -0.04 11 6 0.05 -0.01 0.06 -0.12 -0.06 -0.01 0.03 -0.07 0.06 12 6 -0.03 -0.10 -0.16 -0.00 -0.03 -0.01 -0.02 -0.11 -0.12 13 6 -0.04 -0.09 0.04 0.12 -0.03 0.00 0.04 0.02 0.02 14 6 -0.00 0.05 0.06 -0.03 -0.04 -0.06 -0.01 0.01 0.02 15 6 0.05 -0.08 0.01 -0.17 0.22 0.11 0.00 0.08 0.04 16 6 -0.18 0.22 0.06 0.09 0.15 -0.01 0.04 -0.02 -0.02 17 6 0.07 0.00 0.08 0.07 -0.05 0.04 0.02 0.11 0.06 18 6 -0.02 0.05 -0.02 0.02 -0.16 0.03 0.01 -0.05 -0.02 19 6 -0.13 -0.03 0.01 0.11 0.07 -0.03 0.05 -0.07 -0.04 20 6 0.08 0.05 0.04 0.03 0.06 0.10 0.06 -0.12 0.02 21 6 0.01 0.06 0.04 0.01 0.02 0.01 0.05 0.08 0.06 22 6 -0.01 -0.02 -0.03 0.04 0.04 0.07 -0.01 0.01 -0.01 23 6 0.06 -0.21 -0.07 -0.03 -0.21 -0.04 -0.08 0.25 0.05 24 6 0.00 -0.02 0.00 0.01 0.04 -0.01 -0.00 0.01 0.00 25 6 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 26 6 -0.01 -0.02 0.01 0.05 0.06 -0.03 -0.01 0.01 0.01 27 6 0.01 -0.01 0.01 0.00 0.03 -0.02 0.00 0.01 0.00 28 6 -0.02 0.01 0.00 0.07 -0.02 -0.01 -0.00 -0.01 -0.00 29 6 -0.00 0.01 0.00 0.02 -0.02 -0.02 0.00 -0.01 -0.00 30 6 0.00 -0.02 -0.01 -0.01 0.05 0.01 -0.00 0.01 -0.00 31 6 0.00 0.01 -0.01 -0.02 -0.02 0.05 -0.00 -0.00 -0.01 32 1 0.02 0.05 0.07 -0.16 -0.06 -0.04 0.04 -0.05 0.09 33 1 -0.03 -0.11 -0.24 -0.00 -0.01 -0.09 -0.03 -0.07 -0.23 34 1 0.05 -0.14 -0.15 0.05 0.00 0.02 0.08 -0.10 -0.09 35 1 -0.03 0.13 0.08 -0.00 0.02 0.00 -0.04 0.12 0.06 36 1 -0.02 0.14 0.09 0.00 -0.06 -0.12 -0.03 0.14 0.04 37 1 -0.01 0.01 -0.07 -0.00 -0.04 -0.08 -0.03 -0.05 -0.16 38 1 -0.39 -0.05 -0.21 -0.03 0.02 0.11 -0.21 -0.00 0.03 39 1 0.11 0.04 0.13 -0.00 0.04 0.02 0.04 -0.04 0.02 40 1 -0.23 -0.03 -0.07 0.23 0.17 0.12 0.15 -0.32 -0.05 41 1 0.09 0.36 0.09 0.06 0.38 0.14 0.21 -0.52 -0.09 42 1 0.05 0.14 0.10 0.04 0.05 0.04 0.12 0.20 0.15 43 1 0.03 -0.12 -0.06 -0.12 0.38 0.17 -0.03 0.14 0.00 44 1 -0.01 -0.04 -0.05 -0.02 -0.01 -0.01 -0.04 -0.04 -0.05 45 1 -0.01 0.04 0.02 0.07 -0.08 -0.05 0.00 -0.03 0.00 46 1 -0.00 0.03 0.02 0.02 -0.08 -0.03 0.01 -0.02 0.00 47 1 -0.03 0.06 0.01 0.12 -0.15 -0.06 0.01 -0.06 -0.01 48 1 -0.02 0.05 0.01 0.08 -0.14 -0.03 0.01 -0.05 -0.01 46 47 48 A A A Frequencies -- 661.9586 668.6814 687.4344 Red. masses -- 7.4896 4.3765 4.2539 Frc consts -- 1.9336 1.1530 1.1844 IR Inten -- 0.3981 13.0475 5.6917 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 0.01 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 0.00 -0.00 0.02 0.04 -0.01 -0.02 -0.03 0.06 5 7 0.02 0.02 0.02 0.19 0.16 0.19 0.01 0.02 0.02 6 7 0.01 -0.00 0.07 -0.01 0.03 -0.01 0.06 -0.19 -0.03 7 7 -0.01 -0.01 -0.01 -0.12 -0.07 -0.08 0.04 0.03 0.03 8 7 0.01 0.01 0.01 0.05 0.15 0.08 0.07 0.07 0.07 9 7 0.02 -0.01 0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 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 0.00 -0.00 0.00 0.05 -0.11 -0.05 -0.06 -0.02 -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 -0.01 15 6 -0.02 0.01 0.04 0.01 0.04 0.03 -0.03 0.11 -0.05 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 -0.02 0.02 0.01 -0.07 -0.02 -0.05 0.28 0.05 19 6 -0.00 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 -0.01 -0.01 -0.01 -0.15 -0.10 -0.15 -0.04 -0.05 -0.04 22 6 0.01 -0.00 0.05 -0.01 0.01 -0.01 0.01 -0.06 0.01 23 6 0.00 -0.01 -0.00 -0.02 0.06 0.01 -0.04 -0.00 0.00 24 6 0.04 -0.00 0.07 -0.00 -0.00 -0.00 -0.01 0.03 0.00 25 6 -0.00 0.00 -0.00 -0.04 0.02 -0.02 -0.05 -0.07 -0.06 26 6 -0.18 -0.07 0.29 0.00 0.03 -0.01 0.01 -0.10 -0.01 27 6 0.36 0.06 0.05 -0.02 0.01 0.00 0.02 -0.08 -0.01 28 6 -0.31 -0.06 -0.01 0.02 -0.01 -0.00 -0.02 0.06 0.01 29 6 0.21 0.07 -0.25 -0.01 -0.02 0.01 -0.01 0.06 0.01 30 6 -0.03 0.00 -0.06 -0.00 0.02 0.01 0.02 -0.08 -0.01 31 6 -0.14 0.01 -0.27 0.01 -0.00 0.01 -0.00 0.01 -0.00 32 1 -0.03 -0.01 -0.02 0.03 -0.04 0.08 -0.01 0.02 -0.04 33 1 0.01 -0.02 0.01 0.10 -0.27 -0.07 -0.04 -0.05 -0.25 34 1 -0.00 -0.01 -0.00 0.06 -0.14 -0.06 0.08 0.02 -0.01 35 1 -0.01 -0.00 -0.01 -0.03 0.11 0.05 0.02 -0.07 -0.03 36 1 -0.01 -0.01 -0.01 -0.03 0.12 0.03 0.02 -0.08 -0.04 37 1 -0.00 -0.01 -0.02 -0.02 -0.05 -0.16 0.00 0.05 0.12 38 1 -0.00 0.00 -0.00 -0.08 0.03 0.07 0.02 -0.02 0.04 39 1 0.00 -0.00 0.00 0.02 0.03 0.03 0.05 0.01 0.01 40 1 -0.01 0.01 0.00 0.01 -0.14 -0.04 0.17 -0.00 0.06 41 1 0.00 0.01 0.00 0.07 -0.11 -0.02 0.12 0.00 0.04 42 1 -0.04 -0.03 -0.04 -0.43 -0.32 -0.38 -0.11 -0.14 -0.12 43 1 -0.06 0.03 0.11 -0.04 0.19 0.00 0.10 -0.49 -0.04 44 1 -0.00 -0.00 -0.00 -0.06 -0.04 -0.08 -0.16 -0.19 -0.17 45 1 -0.10 -0.07 0.29 0.01 -0.03 -0.02 -0.02 0.08 0.01 46 1 0.33 0.04 0.09 -0.01 -0.02 -0.00 -0.00 0.05 0.00 47 1 -0.27 -0.05 -0.06 0.03 -0.07 -0.01 -0.06 0.29 0.05 48 1 0.16 0.05 -0.25 0.00 -0.07 0.00 -0.05 0.27 0.04 49 50 51 A A A Frequencies -- 692.9363 710.2085 716.2142 Red. masses -- 4.0149 3.9866 2.6527 Frc consts -- 1.1358 1.1847 0.8017 IR Inten -- 27.2156 14.4143 1.6733 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 -0.00 -0.06 -0.01 -0.00 0.03 2 9 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.00 0.01 0.01 3 9 -0.02 -0.01 -0.01 0.09 0.01 0.02 -0.02 0.00 -0.00 4 8 -0.01 0.00 0.01 0.02 0.02 -0.07 0.01 0.02 -0.00 5 7 0.07 0.06 0.07 -0.02 -0.03 -0.03 0.01 -0.02 0.00 6 7 0.02 -0.08 -0.01 -0.06 -0.11 0.05 0.04 0.03 -0.04 7 7 -0.15 -0.14 -0.12 0.01 0.03 0.01 -0.01 0.01 0.01 8 7 -0.15 -0.13 -0.14 -0.00 0.02 0.01 -0.02 0.01 -0.01 9 7 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.01 10 6 -0.03 -0.02 -0.02 0.12 -0.02 0.02 -0.02 -0.01 -0.02 11 6 -0.01 0.00 -0.00 0.11 -0.05 0.03 -0.03 -0.06 0.04 12 6 0.02 -0.05 -0.02 0.08 0.03 0.12 0.02 -0.07 -0.04 13 6 0.02 -0.03 -0.01 -0.01 -0.07 -0.00 -0.04 0.20 0.04 14 6 -0.00 0.00 -0.00 0.01 -0.02 -0.02 -0.00 -0.00 0.02 15 6 -0.02 0.07 -0.00 -0.06 0.14 0.16 0.03 0.01 -0.05 16 6 0.01 0.03 0.00 -0.07 0.04 0.02 0.04 -0.15 -0.03 17 6 0.02 0.02 0.01 -0.10 0.00 0.00 0.04 -0.06 -0.02 18 6 -0.02 0.11 0.02 -0.06 0.12 -0.01 0.02 0.02 0.01 19 6 0.02 -0.01 -0.01 -0.06 -0.03 0.01 -0.01 0.05 0.01 20 6 0.02 -0.02 0.02 -0.07 -0.03 -0.08 0.00 0.09 0.03 21 6 0.04 0.08 0.05 0.00 0.01 -0.01 -0.00 0.02 -0.00 22 6 0.00 -0.02 0.00 0.03 -0.11 -0.04 0.02 -0.11 -0.01 23 6 -0.01 0.02 0.01 0.03 0.04 0.00 0.01 -0.08 -0.02 24 6 -0.00 0.02 0.00 -0.01 0.07 0.01 -0.00 0.05 0.00 25 6 0.13 0.18 0.14 -0.02 -0.00 -0.01 -0.01 0.01 -0.00 26 6 0.01 -0.04 -0.01 0.04 -0.06 -0.01 -0.01 -0.03 0.00 27 6 0.01 -0.03 -0.00 0.02 -0.08 0.00 -0.00 -0.05 -0.01 28 6 -0.00 0.02 0.00 0.02 0.07 0.00 -0.02 0.03 0.01 29 6 -0.00 0.02 0.00 -0.01 0.06 0.01 -0.02 0.04 0.01 30 6 0.01 -0.03 -0.00 0.02 -0.10 -0.02 0.01 -0.07 -0.01 31 6 -0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.02 -0.00 32 1 0.00 -0.00 0.00 0.04 -0.05 -0.03 0.02 -0.03 0.11 33 1 0.06 -0.14 -0.08 0.04 0.11 0.31 0.02 -0.09 -0.03 34 1 0.05 -0.06 -0.01 -0.07 0.01 0.06 0.01 -0.10 -0.06 35 1 -0.00 0.00 -0.00 -0.09 -0.04 -0.12 0.02 0.14 0.13 36 1 -0.01 0.01 0.00 -0.10 0.16 0.16 0.04 0.02 -0.07 37 1 -0.01 -0.00 -0.00 -0.09 -0.11 -0.18 0.04 -0.01 -0.10 38 1 0.05 0.02 0.07 0.00 0.03 0.01 -0.05 0.01 0.00 39 1 0.02 0.04 0.02 -0.10 0.06 0.01 0.08 -0.24 -0.05 40 1 0.06 -0.04 0.01 -0.13 -0.11 -0.10 -0.04 0.27 0.07 41 1 0.05 -0.01 0.01 -0.13 -0.02 -0.05 0.04 -0.03 0.01 42 1 0.11 0.21 0.15 0.00 0.01 -0.01 -0.02 0.03 -0.00 43 1 0.03 -0.15 -0.01 -0.12 0.54 0.04 -0.14 0.74 0.08 44 1 0.41 0.48 0.41 -0.05 -0.03 -0.04 -0.00 0.01 -0.01 45 1 -0.00 0.03 0.00 0.05 -0.06 -0.01 -0.01 -0.11 -0.01 46 1 -0.00 0.01 0.00 0.01 -0.04 0.01 -0.00 -0.06 -0.01 47 1 -0.02 0.11 0.02 0.00 0.21 0.01 -0.03 0.08 0.02 48 1 -0.02 0.11 0.02 -0.04 0.23 0.03 -0.03 0.12 0.02 52 53 54 A A A Frequencies -- 722.2703 752.7161 760.6936 Red. masses -- 2.3028 7.3345 3.3077 Frc consts -- 0.7078 2.4484 1.1277 IR Inten -- 42.7822 2.2733 21.5023 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 0.02 0.01 0.00 0.02 0.00 0.00 -0.00 2 9 -0.00 -0.01 0.00 -0.04 0.04 -0.21 0.00 -0.00 0.01 3 9 -0.02 -0.01 -0.01 0.19 0.04 0.00 -0.01 -0.00 -0.00 4 8 -0.01 -0.02 0.03 0.01 -0.01 0.04 -0.00 -0.01 0.00 5 7 -0.00 0.03 0.01 0.02 -0.01 0.01 0.00 -0.01 -0.00 6 7 0.00 0.07 -0.00 0.02 0.02 -0.02 -0.01 0.05 0.01 7 7 0.01 -0.03 -0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 8 7 0.02 -0.03 0.01 -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 -0.04 0.04 0.01 -0.02 -0.00 -0.02 0.01 -0.01 0.00 11 6 -0.05 0.07 -0.04 -0.08 0.03 -0.03 0.00 0.02 -0.01 12 6 -0.07 0.07 -0.02 0.01 -0.07 -0.05 0.03 -0.03 0.01 13 6 0.04 -0.13 -0.04 0.02 -0.02 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 0.00 15 6 0.01 -0.10 -0.06 -0.00 -0.02 -0.08 0.00 -0.03 -0.00 16 6 -0.00 0.10 0.02 0.08 0.02 -0.03 -0.00 -0.00 0.00 17 6 0.02 0.04 0.01 -0.32 -0.17 0.38 0.01 0.01 -0.01 18 6 0.01 -0.03 0.01 0.01 -0.01 0.02 0.03 -0.19 -0.02 19 6 0.02 -0.03 -0.01 0.18 0.07 -0.14 -0.01 -0.00 0.00 20 6 0.03 -0.06 0.01 -0.17 -0.03 -0.01 0.00 0.00 -0.00 21 6 0.00 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 22 6 0.02 -0.10 0.00 -0.00 -0.00 0.02 -0.03 0.13 0.01 23 6 -0.02 0.05 0.01 0.03 0.02 -0.03 -0.00 -0.00 0.00 24 6 -0.01 0.04 0.01 -0.00 0.01 0.00 -0.04 0.22 0.03 25 6 0.03 -0.02 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 26 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.07 -0.02 27 6 0.01 -0.03 -0.01 0.00 -0.00 -0.00 0.02 -0.08 -0.01 28 6 -0.01 0.03 0.01 -0.01 0.01 -0.00 -0.02 0.12 0.01 29 6 -0.01 0.03 0.00 0.00 0.01 -0.00 -0.02 0.12 0.02 30 6 0.01 -0.07 -0.01 0.00 -0.01 -0.00 0.04 -0.21 -0.03 31 6 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.01 0.06 0.01 32 1 -0.04 0.06 -0.04 -0.05 0.05 0.00 -0.00 0.01 -0.02 33 1 -0.06 0.05 -0.11 0.02 -0.11 -0.09 0.03 -0.03 0.01 34 1 -0.00 0.10 0.01 0.04 -0.09 -0.05 0.02 -0.03 0.01 35 1 0.05 -0.05 0.01 0.05 0.03 0.08 -0.00 -0.02 -0.01 36 1 0.05 -0.13 -0.07 0.06 -0.10 -0.10 -0.00 -0.00 0.02 37 1 0.04 0.08 0.17 0.06 0.08 0.12 -0.01 0.01 0.03 38 1 0.04 -0.02 -0.04 0.07 0.01 0.06 -0.00 -0.01 0.01 39 1 -0.02 0.18 0.03 -0.32 -0.12 0.41 0.01 0.00 -0.02 40 1 0.08 -0.17 -0.02 0.24 0.06 -0.10 -0.01 -0.00 0.00 41 1 0.03 0.05 0.03 0.06 0.06 -0.06 -0.01 -0.00 0.00 42 1 0.03 -0.05 0.01 -0.02 0.03 -0.00 -0.01 0.02 -0.00 43 1 -0.16 0.80 0.10 -0.01 0.02 0.03 0.11 -0.56 -0.07 44 1 0.03 -0.01 0.03 -0.00 0.01 -0.01 -0.01 0.00 -0.01 45 1 0.01 -0.12 -0.02 -0.00 -0.03 -0.01 0.09 -0.46 -0.07 46 1 0.01 -0.06 -0.01 0.01 -0.02 -0.02 0.09 -0.46 -0.07 47 1 -0.01 0.05 0.01 -0.01 0.00 0.00 -0.01 0.06 0.01 48 1 -0.01 0.09 0.01 0.01 0.01 -0.00 -0.01 0.06 0.01 55 56 57 A A A Frequencies -- 770.1033 772.6631 783.2507 Red. masses -- 4.4930 3.0641 6.6185 Frc consts -- 1.5699 1.0778 2.3923 IR Inten -- 0.8332 17.2146 7.1956 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.00 0.04 0.00 0.01 -0.04 -0.06 -0.01 -0.00 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 0.00 -0.01 -0.03 -0.04 -0.07 0.09 -0.00 -0.01 -0.00 5 7 0.01 -0.13 -0.03 0.02 -0.04 0.01 0.00 -0.03 -0.01 6 7 0.05 0.00 -0.06 -0.07 0.01 0.07 0.02 -0.01 0.11 7 7 -0.03 0.09 0.01 -0.02 0.03 0.00 -0.01 0.02 0.00 8 7 -0.07 0.08 -0.01 -0.03 0.04 -0.01 -0.01 0.02 -0.00 9 7 -0.02 -0.00 0.01 -0.01 -0.00 0.00 0.18 0.05 -0.08 10 6 0.05 -0.03 0.01 -0.02 -0.02 0.01 -0.00 0.00 0.00 11 6 -0.17 0.05 -0.05 0.14 0.18 -0.12 -0.07 0.02 -0.03 12 6 0.24 -0.20 0.18 0.05 -0.15 -0.02 0.05 -0.05 0.04 13 6 0.02 -0.09 -0.04 -0.01 0.05 0.00 0.00 -0.03 -0.01 14 6 -0.04 0.04 0.04 0.03 0.08 0.03 -0.02 0.01 -0.01 15 6 -0.03 0.03 -0.17 -0.00 -0.12 0.10 -0.03 -0.01 0.06 16 6 -0.03 0.04 0.01 0.02 -0.02 -0.01 -0.00 0.01 0.00 17 6 0.02 0.02 -0.06 0.01 0.01 -0.02 0.00 -0.00 -0.00 18 6 -0.00 0.02 0.06 -0.04 0.01 -0.03 0.16 0.04 -0.07 19 6 -0.03 -0.02 0.02 0.02 0.01 0.00 0.00 -0.00 -0.00 20 6 0.01 -0.04 -0.03 -0.00 0.03 0.01 0.00 -0.02 -0.00 21 6 0.01 0.06 -0.06 0.00 0.03 -0.03 0.00 0.01 -0.01 22 6 -0.01 -0.02 0.06 0.01 -0.02 -0.04 0.06 0.03 -0.11 23 6 -0.01 0.04 0.01 0.00 -0.02 0.00 -0.00 0.01 0.00 24 6 -0.02 -0.03 0.01 -0.01 -0.02 0.00 0.18 0.05 -0.08 25 6 -0.08 0.06 -0.02 -0.03 0.03 -0.01 -0.02 0.01 -0.00 26 6 -0.01 0.01 -0.03 0.01 0.01 -0.01 0.01 -0.04 0.30 27 6 0.02 0.01 0.01 0.01 0.01 0.02 -0.22 -0.02 -0.18 28 6 -0.01 -0.01 -0.02 0.02 -0.00 -0.01 0.01 -0.03 0.23 29 6 0.03 -0.01 0.01 0.01 -0.01 0.01 -0.17 -0.01 -0.16 30 6 0.01 0.02 0.00 0.00 0.01 -0.00 -0.10 -0.03 0.04 31 6 -0.02 -0.01 0.00 -0.01 -0.00 0.01 0.14 0.03 -0.06 32 1 -0.14 0.17 0.05 0.05 0.03 -0.28 -0.12 0.04 -0.05 33 1 0.22 -0.17 0.25 0.07 -0.19 -0.16 0.05 -0.05 0.04 34 1 0.15 -0.24 0.13 0.15 -0.15 0.01 0.04 -0.05 0.04 35 1 0.10 0.15 0.22 -0.05 -0.36 -0.31 0.03 0.00 0.03 36 1 0.12 -0.16 -0.24 -0.11 0.04 0.35 0.03 -0.09 -0.08 37 1 0.13 0.15 0.17 -0.14 0.10 0.36 0.03 0.05 0.08 38 1 -0.02 -0.01 0.00 0.09 -0.04 0.08 0.01 -0.01 -0.01 39 1 -0.03 0.22 -0.03 0.04 -0.11 -0.04 -0.02 0.09 0.02 40 1 -0.05 -0.10 -0.02 0.04 0.06 0.04 0.01 -0.03 -0.01 41 1 -0.08 0.17 0.04 0.01 -0.12 -0.02 -0.02 0.09 0.02 42 1 -0.04 0.15 -0.03 -0.04 0.06 -0.02 -0.01 0.03 -0.01 43 1 -0.02 0.05 0.07 -0.04 0.20 -0.01 -0.02 -0.03 -0.04 44 1 -0.09 0.02 -0.07 -0.03 0.02 -0.02 -0.02 0.00 -0.01 45 1 0.00 0.06 -0.03 0.04 0.02 -0.01 -0.30 -0.10 0.28 46 1 0.04 0.07 -0.03 0.01 0.03 0.02 -0.43 -0.09 0.11 47 1 -0.02 0.00 -0.00 0.02 -0.01 -0.02 0.11 0.01 0.10 48 1 0.02 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.02 -0.15 58 59 60 A A A Frequencies -- 824.2426 834.8706 838.9035 Red. masses -- 1.4104 1.4307 1.4166 Frc consts -- 0.5646 0.5875 0.5874 IR Inten -- 0.6766 65.6887 13.7602 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 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 13 6 -0.02 0.07 0.01 -0.01 0.05 0.01 -0.00 0.00 0.00 14 6 0.01 -0.00 -0.00 0.01 -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 0.03 0.01 -0.00 0.00 -0.00 17 6 0.02 -0.07 -0.02 0.01 -0.03 -0.01 0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.05 -0.01 19 6 -0.02 0.09 0.02 0.03 -0.12 -0.03 0.00 -0.00 -0.00 20 6 0.02 -0.09 -0.02 0.02 -0.07 -0.01 0.00 -0.00 -0.00 21 6 0.01 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 -0.01 -0.00 0.01 -0.00 23 6 -0.01 0.03 0.01 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.08 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 -0.12 -0.02 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 0.03 0.00 30 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.01 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 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 -0.03 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 36 1 -0.02 0.03 0.04 -0.01 0.02 0.03 0.00 -0.00 0.00 37 1 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 -0.00 0.00 0.00 38 1 -0.03 -0.02 -0.04 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 39 1 -0.09 0.41 0.08 -0.03 0.15 0.03 -0.00 0.00 0.00 40 1 0.11 -0.53 -0.12 -0.15 0.78 0.18 -0.00 0.01 0.00 41 1 -0.12 0.64 0.15 -0.10 0.49 0.11 -0.00 0.01 0.00 42 1 -0.04 -0.03 -0.03 0.06 0.08 0.07 -0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.06 0.01 44 1 0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 45 1 0.01 -0.00 -0.01 0.00 -0.01 -0.00 -0.13 0.67 0.10 46 1 0.01 -0.00 0.00 0.00 0.00 0.00 0.04 -0.19 -0.03 47 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.12 0.62 0.09 48 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.03 -0.19 -0.03 61 62 63 A A A Frequencies -- 843.2473 861.9972 877.4267 Red. masses -- 1.3430 1.5386 4.8829 Frc consts -- 0.5626 0.6736 2.2149 IR Inten -- 13.6472 25.2596 30.6249 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 0.01 0.00 0.05 -0.00 0.08 7 7 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 8 7 0.02 0.02 0.02 0.00 -0.00 -0.00 -0.01 0.01 -0.00 9 7 -0.00 -0.00 0.00 -0.00 0.01 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 0.02 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 0.01 -0.07 -0.01 0.14 0.04 -0.08 19 6 -0.00 0.02 0.01 -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 -0.10 -0.09 -0.00 -0.00 0.00 0.01 0.00 -0.01 22 6 0.00 0.00 -0.00 -0.01 0.02 0.00 0.36 0.09 -0.10 23 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 24 6 -0.00 0.00 0.00 -0.02 0.11 0.02 0.03 0.01 -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 0.00 -0.03 -0.00 -0.05 0.00 -0.09 27 6 0.00 0.00 0.00 0.02 -0.10 -0.01 0.05 -0.01 0.12 28 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.12 -0.01 -0.10 29 6 0.00 0.00 0.00 0.02 -0.11 -0.02 0.00 -0.02 0.15 30 6 0.00 0.00 -0.00 -0.01 0.07 0.01 0.02 0.01 -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 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.01 0.03 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 -0.00 -0.00 0.00 0.00 0.06 0.03 0.01 38 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 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 0.03 -0.12 -0.03 -0.00 0.00 0.00 0.02 -0.01 0.00 41 1 0.00 -0.02 -0.01 -0.00 0.00 0.00 0.03 -0.07 -0.01 42 1 0.51 0.61 0.56 0.00 0.00 0.00 -0.00 0.00 -0.01 43 1 0.00 0.00 -0.00 0.00 -0.04 -0.00 0.62 0.14 -0.30 44 1 0.06 0.07 0.07 0.00 0.00 0.00 -0.01 -0.01 -0.01 45 1 -0.00 0.00 0.00 -0.01 0.05 0.01 0.04 0.03 -0.09 46 1 0.00 -0.00 0.00 -0.11 0.58 0.08 0.06 0.00 0.11 47 1 -0.00 0.00 0.00 -0.01 0.06 0.01 -0.20 -0.02 0.01 48 1 -0.00 -0.00 0.00 -0.14 0.74 0.11 -0.15 -0.04 0.15 64 65 66 A A A Frequencies -- 885.9298 920.0011 923.4905 Red. masses -- 1.3772 2.6223 4.8495 Frc consts -- 0.6369 1.3077 2.4367 IR Inten -- 5.1455 11.5039 3.9254 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 -0.06 -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 0.08 0.05 -0.14 0.03 0.02 -0.05 5 7 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.02 0.00 0.05 -0.12 0.01 -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 0.01 0.02 -0.01 -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 -0.02 -0.03 -0.02 -0.00 11 6 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.03 -0.01 -0.01 12 6 -0.00 -0.00 0.01 -0.11 -0.05 0.20 -0.04 -0.02 0.06 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 0.01 0.01 0.03 0.04 0.03 0.03 15 6 0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.01 -0.01 -0.04 16 6 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.00 -0.01 0.01 17 6 -0.00 0.00 0.00 0.00 -0.00 0.03 0.00 0.00 0.01 18 6 0.00 0.00 -0.00 0.03 0.01 -0.02 -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 0.01 21 6 0.01 0.02 0.01 0.03 0.00 -0.04 0.01 -0.00 -0.01 22 6 0.00 0.00 -0.00 -0.06 -0.01 -0.05 0.30 0.03 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 -0.01 0.03 25 6 -0.09 -0.11 -0.10 -0.01 0.00 0.02 -0.00 0.00 0.01 26 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.04 -0.00 0.07 27 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.03 0.00 -0.06 28 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.10 0.00 0.08 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 0.02 -0.13 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 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 -0.01 0.02 -0.13 -0.09 33 1 -0.00 0.00 -0.02 -0.07 0.02 -0.46 -0.03 0.02 -0.16 34 1 0.02 0.01 0.02 0.41 0.27 0.54 0.14 0.09 0.17 35 1 -0.00 0.00 0.00 -0.04 0.02 -0.01 -0.06 -0.10 -0.13 36 1 0.00 0.00 -0.00 -0.03 0.09 0.10 -0.07 0.13 0.24 37 1 0.00 0.00 -0.00 -0.03 -0.03 -0.04 -0.10 -0.02 0.03 38 1 -0.00 0.00 -0.00 0.10 0.05 -0.12 0.02 0.02 -0.03 39 1 -0.00 -0.00 -0.00 0.05 -0.03 0.06 0.02 -0.03 0.01 40 1 -0.00 0.00 -0.00 0.08 0.02 0.02 0.02 0.00 0.01 41 1 0.00 -0.00 -0.00 0.07 0.05 0.02 0.01 0.05 0.01 42 1 -0.06 -0.08 -0.07 0.09 -0.03 -0.03 0.03 -0.01 -0.01 43 1 0.00 0.00 -0.00 -0.12 -0.01 -0.01 0.59 0.12 0.04 44 1 0.52 0.61 0.56 -0.09 -0.02 0.01 -0.03 -0.01 0.00 45 1 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.09 0.00 0.08 46 1 0.00 0.00 0.00 0.01 -0.00 0.01 -0.03 0.01 -0.07 47 1 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 0.15 0.06 0.01 48 1 -0.00 -0.00 0.00 -0.02 -0.01 0.02 0.10 0.04 -0.12 67 68 69 A A A Frequencies -- 957.7056 960.8779 965.6570 Red. masses -- 1.3741 1.3075 5.5113 Frc consts -- 0.7426 0.7113 3.0280 IR Inten -- 1.8804 0.1806 19.7015 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 0.01 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.02 0.00 -0.03 5 7 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.08 -0.01 0.10 6 7 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 7 7 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.15 0.13 0.01 8 7 -0.03 0.02 0.01 -0.00 0.00 -0.00 0.35 -0.19 -0.12 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 0.00 -0.00 -0.00 0.01 -0.04 0.01 11 6 0.01 -0.00 0.02 -0.00 0.00 0.00 -0.01 -0.02 -0.02 12 6 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.03 0.05 13 6 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 14 6 0.01 -0.03 -0.01 0.00 -0.00 -0.00 0.00 0.03 0.02 15 6 0.01 -0.00 0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.02 16 6 -0.01 0.02 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 17 6 0.03 -0.12 -0.02 -0.00 0.00 0.00 0.01 -0.05 -0.01 18 6 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 19 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 20 6 -0.01 0.07 0.04 0.00 -0.00 -0.00 -0.01 0.02 0.02 21 6 0.01 0.01 -0.02 -0.00 0.00 0.00 -0.03 -0.12 0.17 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 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 -0.01 -0.00 0.00 0.00 -0.00 25 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.05 0.21 -0.19 26 6 0.00 0.00 0.00 -0.02 0.11 0.01 -0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 0.02 -0.12 -0.02 -0.01 -0.00 -0.00 29 6 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 30 6 -0.00 0.00 0.00 -0.00 0.02 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 0.02 0.01 0.03 0.00 0.00 0.00 -0.00 -0.08 -0.06 33 1 0.02 -0.04 -0.02 0.00 0.00 0.00 -0.03 0.02 -0.04 34 1 0.01 -0.05 -0.02 -0.00 -0.00 -0.00 0.10 -0.03 0.09 35 1 -0.02 0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.03 -0.01 36 1 -0.01 0.03 0.00 0.00 0.00 -0.00 -0.01 0.01 0.06 37 1 -0.00 -0.06 -0.10 0.00 -0.00 -0.00 -0.02 0.04 0.09 38 1 0.02 -0.01 -0.11 0.00 0.00 0.00 -0.09 -0.01 0.04 39 1 -0.20 0.78 0.14 0.00 -0.01 -0.00 -0.10 0.32 0.04 40 1 -0.02 0.08 -0.00 0.00 -0.00 0.00 -0.04 0.04 -0.02 41 1 0.13 -0.47 -0.09 -0.00 0.00 0.00 0.04 -0.17 -0.03 42 1 0.03 -0.01 -0.02 -0.00 -0.00 -0.00 -0.41 0.18 0.18 43 1 -0.00 0.00 0.00 0.01 -0.04 -0.01 0.00 -0.00 -0.00 44 1 0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.29 0.33 -0.03 45 1 0.00 -0.00 0.00 0.11 -0.62 -0.09 -0.00 -0.00 -0.00 46 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 47 1 0.01 0.01 0.00 -0.14 0.73 0.11 -0.01 0.00 0.00 48 1 0.00 0.00 -0.00 -0.01 0.03 0.00 -0.00 -0.01 0.00 70 71 72 A A A Frequencies -- 982.0512 985.0685 988.0594 Red. masses -- 2.5995 1.3125 2.5253 Frc consts -- 1.4771 0.7504 1.4525 IR Inten -- 20.1849 0.4366 34.2532 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 -0.05 -0.00 0.00 -0.00 0.03 -0.01 0.07 3 9 -0.05 -0.01 -0.02 -0.00 -0.00 -0.00 0.07 0.01 0.03 4 8 -0.00 -0.02 0.03 0.00 -0.00 0.00 -0.03 -0.02 0.03 5 7 -0.01 -0.05 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.02 6 7 -0.00 0.00 -0.03 -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 -0.00 -0.00 9 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.11 0.17 -0.02 -0.01 0.01 0.00 0.01 0.07 -0.00 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 0.03 0.00 -0.00 0.00 -0.04 -0.05 0.02 13 6 -0.06 -0.07 0.01 -0.00 -0.00 0.00 0.06 0.01 -0.04 14 6 0.01 -0.13 -0.06 0.00 -0.00 -0.00 -0.02 -0.09 -0.06 15 6 0.05 -0.02 0.07 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 0.04 0.02 0.00 0.00 0.00 -0.02 0.03 -0.01 18 6 -0.04 -0.00 -0.00 0.00 -0.01 -0.00 -0.03 -0.00 -0.00 19 6 0.06 -0.00 0.09 0.00 -0.00 0.01 -0.06 0.03 -0.16 20 6 0.02 0.01 -0.09 0.00 0.00 -0.01 -0.01 -0.05 0.17 21 6 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 22 6 -0.01 -0.01 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 23 6 0.03 -0.00 0.02 0.00 -0.00 0.00 -0.05 -0.00 -0.04 24 6 -0.02 -0.01 0.01 -0.01 0.02 0.00 -0.02 -0.00 0.01 25 6 -0.02 0.03 -0.03 -0.00 0.00 -0.00 -0.01 0.01 -0.00 26 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 27 6 -0.00 0.01 -0.00 0.02 -0.12 -0.02 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 -0.01 -0.02 -0.02 0.10 0.01 0.00 0.01 -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 0.29 0.21 0.00 0.01 0.01 -0.02 0.33 0.16 33 1 0.07 -0.11 0.01 0.00 -0.01 0.00 -0.03 -0.02 -0.20 34 1 0.04 -0.16 -0.04 -0.00 -0.01 -0.00 0.16 -0.07 0.08 35 1 -0.04 0.15 0.05 -0.00 0.00 0.00 0.01 0.11 0.08 36 1 0.03 0.05 -0.18 0.00 0.00 -0.01 0.05 -0.05 -0.23 37 1 0.07 -0.21 -0.43 0.00 -0.01 -0.01 0.09 -0.09 -0.24 38 1 0.17 0.00 -0.23 0.01 0.00 -0.01 0.11 -0.00 -0.06 39 1 0.27 -0.23 0.16 0.02 -0.00 0.01 -0.25 -0.20 -0.32 40 1 0.24 -0.03 0.24 0.02 -0.00 0.02 -0.29 0.02 -0.39 41 1 0.02 0.11 -0.08 0.00 0.00 -0.01 -0.03 0.04 0.21 42 1 -0.07 0.05 0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 43 1 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.00 44 1 -0.04 0.05 -0.01 -0.00 0.00 -0.00 -0.06 0.02 0.01 45 1 0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 46 1 0.01 -0.06 -0.02 -0.14 0.73 0.11 -0.00 0.03 -0.00 47 1 0.03 0.00 0.00 0.00 -0.01 -0.00 0.02 0.00 0.00 48 1 -0.00 0.06 -0.01 0.12 -0.62 -0.09 0.01 -0.02 -0.02 73 74 75 A A A Frequencies -- 1008.4669 1031.7006 1035.8132 Red. masses -- 2.6725 2.7262 3.1750 Frc consts -- 1.6014 1.7097 2.0070 IR Inten -- 43.0751 62.5654 4.5248 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 -0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.01 -0.00 0.04 0.03 -0.08 -0.01 0.00 0.01 5 7 -0.00 0.04 0.04 0.03 -0.02 -0.02 -0.03 -0.00 0.03 6 7 -0.01 -0.00 -0.01 0.02 0.01 -0.10 -0.02 0.00 -0.05 7 7 0.05 0.01 -0.08 -0.09 -0.03 0.12 0.10 0.04 -0.14 8 7 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 -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 -0.11 0.03 -0.03 0.03 0.13 0.00 0.08 0.03 11 6 0.02 0.10 -0.00 -0.04 -0.00 0.13 -0.02 -0.03 0.03 12 6 -0.11 -0.05 -0.01 -0.02 -0.03 -0.03 0.01 -0.04 -0.01 13 6 0.06 0.06 0.04 0.01 -0.01 0.01 0.03 -0.01 0.00 14 6 -0.08 -0.03 -0.06 -0.05 0.04 -0.13 0.02 0.01 -0.01 15 6 0.03 0.01 0.05 0.08 0.01 0.14 -0.01 0.01 0.02 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 17 6 0.01 -0.03 0.00 0.00 0.01 -0.01 -0.00 0.01 0.00 18 6 -0.03 -0.00 -0.00 0.01 0.00 -0.01 0.03 0.01 0.00 19 6 -0.05 -0.04 0.11 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 0.07 -0.00 -0.06 -0.07 0.01 0.07 22 6 -0.00 -0.00 0.01 -0.03 -0.01 0.03 -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 -0.01 0.01 -0.03 0.03 -0.01 0.03 -0.03 0.01 26 6 0.00 0.00 0.00 0.00 -0.00 0.01 0.05 -0.01 0.15 27 6 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.09 0.00 -0.14 28 6 0.02 0.00 0.01 -0.01 -0.00 -0.02 -0.11 0.00 -0.15 29 6 0.00 0.00 -0.02 0.00 -0.00 0.02 0.05 -0.02 0.18 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 -0.01 -0.31 -0.04 -0.06 -0.14 -0.07 33 1 -0.14 0.11 -0.28 0.01 -0.11 -0.10 0.01 -0.03 -0.03 34 1 0.22 0.05 0.15 -0.02 0.04 -0.00 0.09 -0.21 -0.07 35 1 0.12 0.08 0.17 0.15 -0.35 -0.18 -0.01 -0.10 -0.10 36 1 0.11 -0.26 -0.41 0.05 -0.42 -0.18 -0.03 0.00 0.10 37 1 0.17 0.11 0.07 -0.01 0.20 0.43 -0.06 -0.01 0.05 38 1 -0.10 -0.02 0.16 -0.00 0.03 -0.05 0.05 0.01 -0.08 39 1 0.02 0.18 0.10 0.01 -0.03 -0.02 0.01 -0.05 -0.01 40 1 0.00 -0.01 0.17 0.00 -0.00 -0.01 -0.01 -0.01 0.01 41 1 -0.03 -0.02 -0.15 -0.06 -0.01 0.01 -0.01 0.01 -0.02 42 1 0.01 -0.01 0.02 0.10 -0.02 -0.06 -0.15 0.06 0.07 43 1 0.02 0.00 -0.01 -0.16 -0.05 0.14 -0.13 -0.04 0.14 44 1 -0.09 0.01 0.05 0.15 -0.03 -0.10 -0.18 0.04 0.12 45 1 0.01 -0.00 0.00 -0.00 -0.01 0.01 0.32 0.03 0.18 46 1 0.01 -0.01 -0.01 0.02 0.00 -0.04 0.07 0.07 -0.37 47 1 0.02 0.00 0.01 -0.00 0.01 -0.03 0.03 0.06 -0.37 48 1 0.00 0.01 -0.02 0.01 0.00 0.02 0.31 0.03 0.21 76 77 78 A A A Frequencies -- 1038.4080 1067.1678 1068.3219 Red. masses -- 2.9184 2.3259 2.9681 Frc consts -- 1.8541 1.5607 1.9959 IR Inten -- 26.1633 17.1742 60.0685 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 0.02 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 4 8 -0.00 -0.02 0.02 -0.04 -0.03 0.04 -0.01 0.01 -0.02 5 7 0.04 0.00 -0.03 0.01 -0.01 0.02 0.01 -0.01 0.01 6 7 -0.02 -0.01 0.02 -0.04 0.00 -0.08 0.03 -0.01 0.16 7 7 -0.12 -0.05 0.18 -0.04 -0.01 0.05 -0.03 -0.00 0.04 8 7 0.02 0.01 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.02 -0.10 -0.07 0.07 0.09 -0.02 0.02 0.16 0.14 11 6 0.04 0.07 -0.06 -0.05 -0.02 -0.01 0.02 -0.07 0.02 12 6 -0.03 0.05 0.03 -0.08 -0.03 0.01 -0.07 -0.06 -0.05 13 6 -0.02 0.03 0.00 0.10 0.01 -0.00 0.12 -0.01 0.01 14 6 -0.01 -0.04 0.03 0.07 -0.02 0.03 0.01 0.01 0.01 15 6 -0.01 -0.02 -0.03 -0.05 -0.00 -0.02 -0.06 0.02 -0.16 16 6 0.00 -0.01 0.01 0.00 0.01 -0.04 0.00 0.01 -0.04 17 6 0.00 -0.01 0.00 -0.02 -0.01 0.03 -0.01 0.01 0.01 18 6 -0.02 -0.00 0.00 0.09 0.02 -0.01 -0.06 -0.02 0.03 19 6 0.01 0.00 -0.00 -0.07 -0.03 0.06 -0.07 -0.02 0.05 20 6 0.01 0.00 0.01 -0.01 0.01 -0.07 -0.03 0.01 -0.07 21 6 0.10 -0.01 -0.09 0.06 -0.01 -0.05 0.05 -0.00 -0.04 22 6 0.01 0.00 0.01 0.03 0.00 0.04 -0.02 0.00 -0.06 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 0.09 0.02 -0.04 -0.07 -0.02 0.03 25 6 -0.03 0.04 -0.02 -0.02 0.02 -0.01 -0.02 0.02 -0.01 26 6 0.04 -0.01 0.12 -0.01 0.00 -0.04 0.01 -0.00 0.03 27 6 -0.06 0.00 -0.10 0.03 -0.00 0.04 -0.02 -0.00 -0.03 28 6 -0.05 0.00 -0.09 -0.03 -0.01 -0.00 0.02 0.00 0.01 29 6 0.04 -0.01 0.10 -0.02 -0.01 0.03 0.02 0.01 -0.03 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 0.33 0.09 -0.24 0.04 -0.14 0.22 -0.22 0.10 33 1 -0.04 0.07 0.00 -0.09 0.08 -0.21 -0.06 -0.05 -0.25 34 1 -0.07 0.27 0.13 0.17 -0.07 0.07 0.16 -0.16 -0.02 35 1 -0.03 0.20 0.14 -0.12 0.01 -0.12 0.01 -0.02 -0.01 36 1 0.02 0.11 -0.08 -0.08 0.24 0.27 -0.01 0.01 0.06 37 1 0.07 -0.07 -0.21 -0.10 -0.15 -0.19 -0.02 0.01 0.05 38 1 -0.05 -0.02 0.12 0.07 -0.01 -0.08 0.11 0.02 -0.20 39 1 -0.01 0.07 0.02 -0.08 -0.05 -0.04 -0.06 -0.08 -0.08 40 1 0.01 0.01 -0.00 -0.05 -0.03 0.09 -0.06 -0.03 0.06 41 1 0.04 -0.01 0.00 0.13 0.06 -0.11 0.01 0.03 -0.08 42 1 0.21 -0.09 -0.10 0.15 -0.06 -0.05 0.09 -0.02 -0.04 43 1 0.07 0.02 -0.04 -0.37 -0.11 0.38 0.46 0.14 -0.46 44 1 0.22 -0.04 -0.15 0.05 -0.00 -0.05 0.05 -0.01 -0.05 45 1 0.27 0.03 0.14 -0.20 -0.03 -0.06 0.18 0.03 0.05 46 1 0.05 0.05 -0.28 -0.03 -0.02 0.14 0.00 0.01 -0.07 47 1 0.06 0.05 -0.26 -0.08 -0.02 0.05 0.04 0.01 -0.02 48 1 0.24 0.03 0.12 -0.14 -0.03 0.03 0.12 0.03 -0.02 79 80 81 A A A Frequencies -- 1111.1310 1126.5199 1131.2204 Red. masses -- 1.9923 1.6883 2.7701 Frc consts -- 1.4492 1.2623 2.0885 IR Inten -- 23.0389 16.1643 62.2531 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 0.05 0.01 -0.01 0.03 0.01 -0.00 0.03 3 9 0.03 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.01 4 8 -0.01 -0.01 0.03 0.01 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 -0.05 6 7 0.07 0.02 -0.02 -0.06 -0.01 0.02 -0.03 -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 0.17 0.13 12 6 0.03 0.03 0.04 0.03 0.01 -0.01 0.03 -0.01 -0.04 13 6 0.02 0.02 -0.07 0.01 0.01 -0.03 0.02 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 -0.03 -0.05 -0.03 -0.10 16 6 -0.00 0.01 -0.08 -0.01 0.01 -0.04 -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 -0.02 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 0.05 22 6 -0.05 -0.01 -0.02 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 -0.01 24 6 -0.04 -0.01 0.03 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 -0.01 0.03 0.01 0.00 -0.01 27 6 -0.02 -0.00 -0.02 0.03 0.00 0.01 -0.00 -0.00 0.01 28 6 0.01 0.00 0.01 0.02 0.00 0.00 -0.02 -0.00 -0.01 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 -0.13 0.34 -0.05 0.12 0.03 0.20 0.23 33 1 0.03 0.03 0.06 0.07 -0.15 0.01 0.12 -0.31 0.01 34 1 -0.04 0.03 0.02 -0.09 0.07 -0.02 -0.17 0.26 0.03 35 1 -0.01 -0.09 -0.10 0.09 0.13 0.24 -0.12 -0.14 -0.33 36 1 -0.02 -0.03 0.06 0.06 -0.10 -0.21 -0.06 0.16 0.20 37 1 -0.06 0.01 0.06 0.13 0.10 0.07 -0.14 -0.21 -0.22 38 1 -0.01 -0.01 0.06 0.06 0.02 -0.07 -0.12 0.01 0.16 39 1 -0.23 -0.04 -0.12 -0.18 -0.04 -0.14 -0.07 0.02 -0.05 40 1 0.15 -0.03 0.26 0.14 -0.01 0.19 0.18 -0.00 0.19 41 1 0.67 0.19 -0.19 0.41 0.12 -0.12 0.14 0.04 -0.06 42 1 0.01 -0.00 0.01 -0.07 0.03 0.03 -0.18 0.10 0.05 43 1 0.20 0.07 -0.24 -0.22 -0.08 0.24 0.02 0.03 -0.00 44 1 -0.02 0.01 0.01 0.03 -0.02 -0.01 0.06 -0.03 -0.02 45 1 0.12 0.02 0.01 -0.21 -0.04 0.01 0.02 0.01 -0.01 46 1 -0.01 0.00 -0.04 0.12 0.04 -0.11 -0.07 -0.03 0.10 47 1 -0.01 -0.01 0.04 0.13 0.05 -0.15 -0.06 -0.02 0.05 48 1 0.11 0.02 -0.02 -0.23 -0.05 0.02 0.05 0.01 0.01 82 83 84 A A A Frequencies -- 1140.1129 1158.8067 1168.4009 Red. masses -- 1.3961 1.6874 2.0181 Frc consts -- 1.0692 1.3351 1.6232 IR Inten -- 8.0742 48.3296 13.8390 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 0.07 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 -0.03 -0.03 0.09 6 7 -0.04 -0.01 -0.02 0.01 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 -0.03 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 0.01 0.01 0.02 0.04 -0.01 -0.07 11 6 0.05 -0.02 -0.04 -0.00 -0.02 -0.04 0.04 0.02 0.12 12 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.01 13 6 -0.00 -0.00 -0.00 -0.03 -0.01 0.01 -0.10 -0.01 -0.02 14 6 -0.04 0.00 0.02 -0.01 0.00 0.02 0.00 0.02 -0.08 15 6 -0.02 0.00 0.01 0.01 0.00 0.02 -0.05 -0.01 -0.10 16 6 -0.00 0.00 -0.01 -0.08 0.01 -0.11 -0.02 -0.01 0.01 17 6 -0.01 0.00 -0.00 0.05 0.01 0.01 -0.01 -0.00 -0.02 18 6 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 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 -0.00 0.03 -0.00 0.04 21 6 -0.01 0.00 0.01 0.01 -0.01 0.00 0.08 -0.00 -0.07 22 6 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.03 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 0.00 0.02 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.03 0.01 0.02 26 6 0.04 0.02 -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 0.12 -0.02 0.02 -0.08 0.02 -0.08 0.25 -0.01 0.29 33 1 0.02 -0.05 -0.01 -0.02 0.06 -0.01 -0.15 0.43 0.12 34 1 -0.02 0.02 -0.00 0.02 -0.08 -0.03 0.15 -0.36 -0.11 35 1 0.04 0.08 0.13 -0.01 0.06 0.05 0.08 -0.20 -0.15 36 1 0.03 -0.04 -0.10 0.00 0.03 -0.00 0.00 -0.15 -0.01 37 1 0.07 0.05 0.03 0.02 -0.00 -0.02 -0.03 0.06 0.15 38 1 0.03 0.01 -0.05 -0.01 -0.00 -0.03 -0.11 -0.02 0.15 39 1 -0.04 -0.01 -0.03 0.34 0.03 0.30 -0.02 0.01 -0.02 40 1 0.03 -0.00 0.03 0.57 0.01 0.47 0.20 0.01 0.13 41 1 0.08 0.02 -0.02 -0.35 -0.10 0.08 0.20 0.04 -0.01 42 1 -0.02 0.01 0.01 0.10 -0.07 0.00 0.18 -0.08 -0.08 43 1 -0.08 -0.03 0.08 0.01 0.00 -0.02 -0.05 -0.02 0.07 44 1 0.02 -0.01 -0.01 0.03 0.00 -0.03 -0.20 0.08 0.11 45 1 0.35 0.07 -0.04 0.01 0.00 0.00 -0.03 -0.00 -0.01 46 1 -0.35 -0.13 0.43 0.01 0.01 -0.02 -0.05 -0.02 0.09 47 1 -0.30 -0.10 0.30 0.00 0.00 -0.00 -0.01 -0.00 -0.01 48 1 0.47 0.09 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 85 86 87 A A A Frequencies -- 1176.5193 1198.8257 1202.9176 Red. masses -- 1.7075 1.2156 2.3231 Frc consts -- 1.3925 1.0294 1.9805 IR Inten -- 33.9369 10.1692 18.8460 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 0.01 -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 -0.04 5 7 0.05 -0.05 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.03 6 7 0.00 0.00 -0.00 -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 -0.00 8 7 0.07 -0.01 -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 -0.00 10 6 -0.00 0.00 -0.00 0.01 -0.00 0.02 0.08 -0.00 0.19 11 6 0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.05 0.02 -0.09 12 6 -0.02 0.04 -0.02 -0.00 -0.00 -0.01 -0.03 -0.03 -0.06 13 6 0.02 0.00 0.00 -0.02 -0.01 0.00 -0.12 -0.04 0.03 14 6 -0.00 0.00 0.01 0.00 -0.01 0.00 0.01 -0.04 0.05 15 6 0.00 0.00 0.01 -0.00 -0.00 0.00 0.02 0.01 0.05 16 6 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.04 -0.03 0.08 17 6 0.01 0.00 0.01 -0.00 0.00 -0.01 -0.02 0.02 -0.07 18 6 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.00 -0.00 0.01 19 6 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.07 0.02 -0.02 20 6 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.03 -0.00 0.03 21 6 0.03 0.07 -0.10 0.00 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 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 24 6 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.00 -0.00 0.00 25 6 -0.07 -0.07 0.14 -0.00 -0.00 0.00 -0.00 -0.01 0.01 26 6 -0.00 -0.00 0.00 0.04 0.00 0.02 -0.01 -0.00 -0.01 27 6 -0.00 0.00 -0.00 -0.01 0.00 -0.04 0.00 0.00 0.01 28 6 0.00 0.00 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.01 29 6 -0.00 0.00 -0.00 -0.03 -0.00 -0.03 0.00 0.00 0.00 30 6 0.00 0.00 -0.00 0.07 0.02 -0.03 -0.02 -0.01 0.01 31 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 32 1 -0.02 -0.00 -0.03 -0.01 -0.00 -0.02 -0.21 -0.02 -0.25 33 1 -0.01 -0.00 -0.02 -0.02 0.03 0.01 -0.12 0.21 0.04 34 1 -0.08 0.14 0.02 0.01 -0.03 -0.02 0.09 -0.17 -0.09 35 1 -0.00 0.02 0.02 -0.01 0.02 0.01 -0.09 0.19 0.10 36 1 0.00 0.01 -0.00 -0.00 0.02 0.01 -0.01 0.17 0.01 37 1 0.01 0.00 -0.00 0.00 -0.01 -0.02 0.03 -0.09 -0.15 38 1 0.02 0.00 -0.02 -0.01 0.00 0.01 -0.01 0.01 0.03 39 1 0.05 0.00 0.04 -0.04 -0.00 -0.05 -0.34 -0.01 -0.39 40 1 0.03 -0.00 0.03 0.03 0.00 0.02 0.27 0.02 0.16 41 1 -0.08 -0.02 0.01 0.05 0.01 -0.01 0.34 0.09 -0.05 42 1 -0.53 0.55 -0.09 0.01 -0.00 -0.01 0.03 0.01 -0.03 43 1 0.00 -0.00 -0.00 -0.09 -0.03 0.08 0.09 0.03 -0.09 44 1 -0.43 0.05 0.35 -0.01 0.00 0.01 -0.05 0.01 0.04 45 1 0.00 0.00 0.00 0.44 0.07 0.06 -0.11 -0.02 -0.02 46 1 0.00 0.00 -0.01 0.18 0.08 -0.33 -0.01 -0.01 0.03 47 1 -0.00 -0.00 0.00 -0.32 -0.13 0.49 0.08 0.03 -0.12 48 1 -0.00 -0.00 -0.00 -0.48 -0.08 -0.08 0.10 0.02 0.01 88 89 90 A A A Frequencies -- 1228.9249 1232.0377 1241.9912 Red. masses -- 1.9688 1.8236 2.3152 Frc consts -- 1.7519 1.6309 2.1041 IR Inten -- 36.0527 3.9689 5.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 2 9 0.00 0.00 -0.01 -0.00 0.00 -0.01 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 -0.01 -0.00 0.01 0.03 0.01 -0.03 5 7 0.04 -0.02 -0.02 0.04 -0.04 0.00 0.00 -0.10 0.10 6 7 -0.05 -0.01 -0.03 0.04 0.00 0.03 -0.01 0.00 -0.01 7 7 -0.03 0.04 -0.02 -0.03 0.06 -0.03 -0.02 0.07 -0.06 8 7 -0.02 -0.03 0.05 -0.03 -0.04 0.07 -0.03 -0.02 0.05 9 7 0.01 0.00 -0.01 -0.02 -0.00 0.01 0.03 0.01 -0.01 10 6 0.06 0.04 -0.05 0.05 0.02 -0.03 -0.09 -0.07 0.06 11 6 0.05 -0.04 0.03 -0.02 -0.03 0.02 -0.01 0.07 -0.04 12 6 -0.03 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.08 -0.02 13 6 -0.05 -0.01 0.00 -0.03 -0.01 0.00 0.05 0.02 -0.04 14 6 -0.01 0.03 -0.02 0.01 0.02 -0.01 -0.01 -0.04 0.03 15 6 -0.03 0.00 -0.01 0.01 0.01 -0.02 0.01 -0.01 0.03 16 6 -0.03 -0.01 0.03 -0.02 -0.01 0.02 0.05 0.03 -0.07 17 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.01 0.02 18 6 0.01 -0.01 0.06 -0.01 0.00 -0.05 -0.00 0.00 0.00 19 6 0.02 0.01 -0.01 0.01 0.01 -0.01 -0.02 -0.01 0.02 20 6 0.01 -0.00 0.02 0.01 -0.00 0.01 -0.02 -0.00 -0.01 21 6 -0.01 -0.00 0.01 0.02 -0.01 -0.00 0.08 -0.01 -0.05 22 6 -0.08 -0.02 0.06 0.08 0.02 -0.06 -0.02 -0.01 0.02 23 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.03 24 6 0.13 0.03 -0.05 -0.11 -0.03 0.04 0.02 0.01 -0.00 25 6 0.02 -0.01 -0.01 0.03 -0.01 -0.01 0.01 0.00 -0.02 26 6 0.02 0.01 -0.02 -0.02 -0.01 0.02 0.02 0.01 -0.03 27 6 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 0.00 28 6 -0.05 -0.01 -0.01 0.05 0.01 0.01 -0.03 -0.01 0.01 29 6 -0.03 -0.01 0.04 0.03 0.01 -0.04 -0.02 -0.01 0.01 30 6 -0.03 -0.01 0.02 0.04 0.01 -0.02 -0.09 -0.02 0.04 31 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 32 1 -0.05 0.12 0.05 -0.06 0.06 0.04 0.14 -0.22 -0.08 33 1 -0.01 -0.03 -0.05 -0.05 0.07 -0.01 -0.08 0.26 0.13 34 1 0.02 0.17 0.11 0.04 0.08 0.06 0.02 -0.33 -0.21 35 1 0.07 -0.07 -0.01 0.01 -0.06 -0.06 -0.06 0.12 0.07 36 1 -0.00 -0.09 -0.00 -0.01 -0.02 0.05 0.01 0.09 -0.06 37 1 0.01 0.07 0.10 -0.04 0.01 0.04 0.04 -0.06 -0.12 38 1 0.08 0.00 -0.11 0.04 0.00 -0.05 -0.12 -0.01 0.16 39 1 -0.04 0.00 -0.05 -0.04 0.00 -0.05 0.20 0.00 0.24 40 1 0.14 0.01 0.09 0.10 0.01 0.07 -0.25 -0.01 -0.19 41 1 0.03 0.00 0.01 0.01 0.00 0.01 0.06 0.02 -0.03 42 1 -0.32 0.25 0.02 -0.37 0.31 0.01 -0.15 0.19 -0.05 43 1 0.41 0.12 -0.33 -0.35 -0.11 0.29 0.06 0.02 -0.04 44 1 0.39 -0.14 -0.21 0.50 -0.18 -0.27 0.34 -0.11 -0.20 45 1 -0.09 -0.01 -0.04 0.06 0.00 0.04 0.14 0.03 -0.03 46 1 0.05 0.01 -0.02 -0.05 -0.01 0.03 0.12 0.04 -0.11 47 1 -0.12 -0.03 0.08 0.10 0.03 -0.06 -0.02 -0.00 -0.00 48 1 -0.23 -0.05 0.03 0.18 0.04 -0.03 0.02 0.00 0.02 91 92 93 A A A Frequencies -- 1243.4809 1263.8841 1312.9042 Red. masses -- 2.6871 1.8361 3.9868 Frc consts -- 2.4480 1.7281 4.0489 IR Inten -- 14.7454 13.4925 52.4439 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 -0.01 0.03 0.01 -0.01 0.06 3 9 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.10 -0.02 -0.02 4 8 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.01 5 7 -0.00 -0.03 0.03 0.01 0.04 -0.04 -0.05 0.12 -0.07 6 7 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.01 7 7 -0.01 0.02 -0.02 -0.00 -0.02 0.02 -0.09 0.09 -0.01 8 7 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.10 0.00 -0.10 9 7 -0.10 -0.02 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.03 -0.02 0.02 0.09 0.03 0.08 0.00 -0.02 0.03 11 6 -0.00 0.02 -0.02 0.01 -0.03 -0.01 -0.00 0.01 -0.01 12 6 -0.00 0.03 -0.01 -0.01 -0.05 -0.02 0.03 -0.04 0.04 13 6 0.02 0.01 -0.01 -0.12 -0.00 -0.12 -0.05 0.00 -0.06 14 6 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 15 6 0.01 -0.00 0.02 -0.01 0.01 -0.01 0.01 -0.00 -0.00 16 6 0.02 0.01 -0.02 0.04 0.02 -0.07 -0.06 0.02 -0.15 17 6 -0.01 -0.00 0.01 -0.06 -0.01 -0.01 -0.08 -0.04 0.09 18 6 -0.01 -0.00 0.02 0.01 0.00 0.00 -0.02 -0.00 -0.01 19 6 -0.01 -0.00 0.01 0.03 0.01 -0.00 0.01 -0.00 0.01 20 6 -0.01 -0.00 -0.00 0.00 -0.01 0.05 0.10 0.02 0.02 21 6 0.02 -0.00 -0.02 -0.02 0.01 0.01 -0.03 0.01 0.01 22 6 -0.03 -0.01 0.03 0.01 0.00 -0.01 -0.00 -0.00 0.01 23 6 -0.00 -0.00 0.01 -0.02 -0.02 0.07 0.24 0.05 -0.01 24 6 0.05 0.01 -0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.02 25 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.15 0.17 26 6 -0.05 -0.02 0.09 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.08 -0.01 -0.03 -0.00 -0.00 0.00 0.01 0.00 -0.00 28 6 0.04 0.01 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 0.05 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.27 0.07 -0.12 0.00 0.00 -0.00 0.00 -0.00 0.01 31 6 -0.04 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 0.03 -0.08 -0.05 -0.12 0.15 0.00 0.03 0.01 0.02 33 1 -0.02 0.08 0.04 -0.02 0.00 -0.03 -0.00 0.08 -0.06 34 1 0.00 -0.11 -0.07 0.04 0.07 0.06 0.12 -0.39 -0.10 35 1 -0.02 0.05 0.04 0.01 -0.01 -0.01 -0.01 0.00 -0.01 36 1 0.01 0.03 -0.03 -0.01 -0.00 0.04 0.01 0.00 -0.01 37 1 0.02 -0.02 -0.04 -0.01 0.01 0.03 -0.01 -0.01 -0.01 38 1 -0.04 -0.00 0.05 0.01 -0.00 -0.09 -0.02 -0.00 0.05 39 1 0.07 0.00 0.09 0.51 0.01 0.55 -0.27 -0.05 -0.07 40 1 -0.09 -0.00 -0.07 -0.23 0.01 -0.25 0.08 0.00 0.06 41 1 0.02 0.01 -0.01 0.42 0.10 -0.07 -0.36 -0.11 0.18 42 1 -0.03 0.04 -0.02 -0.01 0.00 0.02 0.10 -0.09 0.00 43 1 0.19 0.05 -0.15 -0.02 -0.01 0.01 0.00 -0.00 0.01 44 1 0.09 -0.03 -0.05 -0.03 -0.00 0.03 0.40 -0.31 -0.03 45 1 -0.56 -0.11 0.05 0.00 -0.00 0.00 0.07 0.01 0.01 46 1 -0.37 -0.13 0.38 0.00 0.00 -0.01 -0.04 -0.02 0.07 47 1 -0.03 -0.02 0.08 0.01 0.00 -0.01 0.02 0.01 -0.03 48 1 -0.25 -0.04 -0.03 0.02 0.00 -0.00 -0.07 -0.01 -0.00 94 95 96 A A A Frequencies -- 1313.4657 1316.4336 1327.8012 Red. masses -- 3.9218 1.5464 1.6982 Frc consts -- 3.9863 1.5790 1.7641 IR Inten -- 62.4917 6.3362 19.2360 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.01 -0.01 0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.01 3 9 -0.10 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 4 8 0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.01 5 7 0.05 -0.13 0.08 0.01 -0.01 0.00 -0.03 -0.04 0.06 6 7 -0.01 -0.00 -0.00 0.05 0.01 0.03 0.01 0.00 -0.00 7 7 0.08 -0.08 0.01 0.01 -0.01 0.00 -0.03 0.06 -0.03 8 7 -0.10 0.00 0.09 -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 -0.00 0.07 0.01 0.00 0.00 -0.08 -0.04 0.05 11 6 0.02 -0.06 -0.02 -0.02 -0.01 -0.00 0.02 -0.12 -0.05 12 6 -0.03 0.06 -0.05 -0.00 -0.00 -0.01 0.01 0.04 -0.02 13 6 -0.06 -0.00 -0.05 -0.00 -0.00 -0.00 0.03 -0.00 0.05 14 6 0.01 0.02 -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 -0.06 0.02 -0.14 0.00 -0.00 0.00 0.02 0.00 0.00 17 6 -0.09 -0.03 0.08 0.00 0.00 -0.00 0.01 0.01 -0.02 18 6 0.01 0.00 0.01 -0.08 -0.01 -0.07 -0.00 -0.00 -0.00 19 6 0.02 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.10 0.02 0.02 -0.00 -0.00 0.00 -0.02 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 0.05 -0.00 -0.00 0.00 23 6 0.23 0.05 0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.02 24 6 -0.00 -0.00 0.02 -0.02 0.01 -0.13 0.00 -0.00 -0.00 25 6 0.01 0.14 -0.16 0.00 0.02 -0.02 0.01 -0.05 0.04 26 6 -0.00 0.00 -0.00 -0.01 -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 -0.01 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 -0.16 0.33 0.06 -0.03 0.01 -0.01 -0.28 0.78 0.26 33 1 0.03 -0.12 -0.01 -0.01 0.02 0.02 0.03 -0.07 0.06 34 1 -0.16 0.28 0.01 -0.01 0.05 0.02 -0.06 -0.02 -0.06 35 1 0.02 -0.01 -0.01 -0.02 -0.00 -0.02 0.06 -0.05 -0.05 36 1 -0.02 -0.02 0.07 0.00 0.00 0.00 -0.05 -0.05 0.19 37 1 -0.03 0.02 0.07 -0.01 -0.01 -0.00 -0.10 0.05 0.18 38 1 0.04 0.01 -0.06 0.01 0.00 -0.01 0.09 0.02 -0.11 39 1 -0.24 -0.05 -0.05 0.01 -0.00 0.00 -0.01 0.01 -0.05 40 1 0.08 0.01 0.05 -0.00 0.00 -0.00 -0.05 0.00 -0.05 41 1 -0.31 -0.10 0.16 0.01 0.00 -0.00 0.05 0.02 -0.04 42 1 -0.07 0.08 -0.01 -0.02 0.02 0.00 0.15 -0.12 -0.02 43 1 0.00 -0.00 -0.01 -0.01 -0.01 0.06 0.01 -0.01 -0.00 44 1 -0.40 0.30 0.04 -0.04 0.03 0.00 0.06 -0.06 0.02 45 1 -0.06 -0.01 -0.01 0.52 0.09 0.06 0.01 0.00 0.00 46 1 0.03 0.01 -0.05 -0.27 -0.12 0.44 -0.00 -0.00 0.01 47 1 -0.02 -0.01 0.03 0.19 0.08 -0.30 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 -- 1343.4146 1349.1413 1357.2756 Red. masses -- 1.6623 3.2124 1.8104 Frc consts -- 1.7676 3.4450 1.9650 IR Inten -- 9.8070 3.1978 12.5230 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 0.00 0.01 5 7 0.02 0.08 -0.05 0.01 0.04 -0.02 0.01 -0.09 0.10 6 7 0.02 0.00 0.01 -0.11 -0.01 -0.06 -0.00 -0.00 0.00 7 7 0.02 -0.04 0.03 0.01 -0.02 0.01 -0.03 0.07 -0.05 8 7 -0.00 -0.04 0.04 0.00 -0.02 0.02 0.00 0.08 -0.09 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 10 6 -0.08 -0.01 0.01 -0.05 -0.01 0.00 0.02 0.02 -0.01 11 6 -0.02 -0.02 -0.02 0.03 0.01 0.00 -0.00 0.04 0.02 12 6 0.04 -0.12 -0.04 0.02 -0.06 -0.02 0.01 -0.06 -0.09 13 6 0.03 -0.00 0.01 0.02 -0.00 0.01 -0.00 0.00 -0.02 14 6 0.02 0.01 -0.00 -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 -0.01 16 6 0.02 0.01 -0.02 0.01 0.01 -0.02 -0.00 0.00 -0.00 17 6 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 18 6 -0.05 -0.01 -0.04 0.20 0.02 0.15 -0.00 -0.00 -0.00 19 6 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 21 6 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.04 0.04 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 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 24 6 0.02 0.01 -0.02 -0.04 -0.03 0.14 -0.00 0.00 -0.00 25 6 0.01 0.02 -0.03 0.00 0.01 -0.01 0.00 -0.05 0.05 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 0.01 -0.07 0.00 -0.00 0.00 28 6 0.00 0.00 0.00 -0.01 0.00 -0.03 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 -0.02 0.00 -0.04 0.10 -0.01 0.19 -0.00 0.00 -0.01 31 6 0.00 -0.00 0.01 -0.01 0.00 -0.03 0.00 -0.00 0.00 32 1 0.08 0.15 0.17 0.04 0.05 0.04 0.05 -0.24 -0.11 33 1 -0.26 0.74 0.35 -0.13 0.38 0.18 -0.08 0.14 0.32 34 1 0.08 0.12 0.10 0.03 0.06 0.05 -0.09 0.72 0.26 35 1 -0.02 -0.02 -0.05 0.03 0.00 0.02 -0.02 -0.01 0.00 36 1 -0.00 -0.02 0.04 -0.01 -0.01 0.02 0.03 0.00 -0.08 37 1 -0.06 -0.01 0.02 0.01 0.01 0.02 0.03 -0.02 -0.07 38 1 0.08 0.02 -0.13 0.05 0.01 -0.07 0.11 0.02 -0.17 39 1 -0.04 -0.01 -0.03 -0.03 -0.00 -0.02 0.01 -0.01 0.03 40 1 -0.04 -0.01 -0.01 -0.02 -0.00 -0.01 0.01 -0.00 0.02 41 1 -0.06 -0.01 0.00 -0.04 -0.01 0.00 -0.02 -0.01 0.02 42 1 -0.13 0.11 0.00 -0.05 0.05 -0.00 0.19 -0.20 0.05 43 1 0.01 0.00 0.02 -0.01 0.01 -0.10 -0.00 0.00 0.00 44 1 -0.02 0.03 -0.02 -0.00 0.01 -0.01 0.03 -0.05 0.04 45 1 -0.09 -0.02 0.00 0.21 0.04 -0.03 0.00 0.00 0.00 46 1 0.03 0.01 -0.02 -0.07 -0.01 -0.01 0.00 0.00 0.00 47 1 -0.09 -0.04 0.14 0.31 0.13 -0.49 -0.00 -0.00 0.01 48 1 0.11 0.02 0.03 -0.37 -0.05 -0.13 0.01 0.00 0.00 100 101 102 A A A Frequencies -- 1385.7127 1391.3552 1395.1408 Red. masses -- 3.0157 1.5381 2.1033 Frc consts -- 3.4118 1.7543 2.4120 IR Inten -- 14.5432 9.4889 9.3450 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 -0.01 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.01 5 7 0.01 -0.02 0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.01 6 7 0.06 0.01 0.02 -0.02 -0.00 -0.02 -0.05 -0.01 -0.04 7 7 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.01 -0.00 8 7 -0.00 0.02 -0.02 -0.00 0.01 -0.01 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 0.06 0.04 0.00 0.01 0.01 -0.00 0.03 0.03 0.02 11 6 -0.12 -0.02 -0.10 -0.04 0.01 -0.02 -0.08 -0.03 -0.10 12 6 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 13 6 0.00 0.01 -0.06 0.01 0.01 -0.05 0.01 0.01 -0.07 14 6 0.05 0.00 -0.01 0.02 -0.08 -0.10 0.03 0.07 0.08 15 6 0.03 -0.01 0.06 0.01 -0.01 0.03 0.04 -0.00 0.06 16 6 -0.03 -0.01 0.04 -0.02 -0.01 0.02 -0.03 -0.01 0.04 17 6 0.01 -0.00 0.03 0.01 -0.00 0.02 0.02 -0.00 0.03 18 6 -0.13 -0.02 -0.09 0.05 0.01 0.03 0.09 0.01 0.06 19 6 0.01 -0.00 0.02 0.01 -0.00 0.02 0.02 -0.00 0.03 20 6 -0.02 -0.01 0.02 -0.02 -0.01 0.01 -0.04 -0.01 0.02 21 6 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.02 -0.01 22 6 0.02 0.00 0.02 -0.02 -0.00 -0.00 -0.03 -0.00 -0.01 23 6 0.01 0.01 -0.05 0.01 0.01 -0.04 0.01 0.01 -0.06 24 6 0.12 0.00 0.14 -0.05 -0.00 -0.05 -0.06 -0.00 -0.07 25 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.02 -0.01 -0.00 26 6 -0.05 -0.01 -0.03 0.02 0.00 0.01 0.03 0.00 0.01 27 6 0.03 0.02 -0.09 -0.01 -0.01 0.04 -0.02 -0.01 0.05 28 6 0.02 0.02 -0.11 -0.01 -0.01 0.05 -0.02 -0.01 0.06 29 6 -0.10 -0.02 -0.03 0.04 0.01 0.01 0.06 0.01 0.01 30 6 0.06 -0.01 0.16 -0.02 0.00 -0.06 -0.03 0.01 -0.08 31 6 -0.01 0.00 -0.02 0.00 -0.00 0.01 0.00 -0.00 0.01 32 1 0.58 -0.01 0.53 0.22 -0.05 0.16 0.44 0.09 0.44 33 1 0.03 -0.11 -0.05 -0.00 0.01 0.00 0.02 -0.08 -0.02 34 1 -0.00 0.06 0.02 0.00 0.01 0.01 -0.00 0.04 0.01 35 1 -0.09 0.12 -0.05 0.08 0.46 0.28 -0.16 -0.28 -0.30 36 1 -0.03 0.08 0.12 -0.25 0.28 0.38 0.19 -0.19 -0.20 37 1 -0.14 -0.03 0.14 -0.01 0.10 0.52 -0.15 -0.12 -0.31 38 1 -0.07 -0.01 0.10 0.01 0.00 -0.01 -0.08 -0.02 0.12 39 1 0.03 -0.01 0.04 0.01 -0.00 0.02 0.01 -0.01 0.02 40 1 0.02 -0.00 0.03 0.01 -0.00 0.02 0.01 -0.00 0.02 41 1 0.01 -0.00 0.01 -0.01 -0.00 0.01 0.02 0.00 0.01 42 1 0.00 -0.02 0.01 -0.02 0.00 0.01 0.04 -0.01 -0.02 43 1 -0.05 -0.02 0.09 0.03 0.01 -0.05 0.05 0.02 -0.08 44 1 0.01 -0.01 -0.01 0.02 -0.00 -0.01 -0.02 0.00 0.02 45 1 -0.20 -0.03 -0.05 0.08 0.01 0.02 0.10 0.02 0.02 46 1 0.02 0.02 -0.08 -0.01 -0.01 0.03 -0.01 -0.01 0.03 47 1 -0.09 -0.02 0.03 0.04 0.01 -0.02 0.07 0.02 -0.05 48 1 -0.06 -0.01 -0.03 0.01 0.00 0.01 0.00 -0.00 0.00 103 104 105 A A A Frequencies -- 1396.9550 1404.6431 1438.9455 Red. masses -- 4.9871 4.4941 1.3979 Frc consts -- 5.7341 5.2243 1.7053 IR Inten -- 15.8486 22.2561 132.9895 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 -0.01 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.01 0.01 0.01 -0.01 0.01 0.02 0.04 -0.05 -0.03 5 7 -0.10 0.02 0.06 -0.01 -0.01 0.02 -0.04 0.01 0.01 6 7 0.01 0.00 0.01 -0.02 -0.00 -0.02 0.01 0.00 -0.00 7 7 -0.14 0.11 0.02 -0.04 0.03 0.00 0.01 0.00 -0.01 8 7 0.04 -0.19 0.17 0.01 -0.04 0.03 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 0.01 -0.02 -0.00 0.08 0.00 -0.08 -0.03 0.12 -0.01 11 6 0.02 0.02 0.04 -0.10 0.01 -0.05 0.02 -0.03 -0.01 12 6 0.03 -0.03 -0.03 -0.01 0.01 0.01 0.01 -0.04 -0.03 13 6 0.02 0.02 -0.08 -0.08 -0.07 0.26 0.00 -0.01 0.01 14 6 -0.01 -0.02 -0.02 0.03 -0.01 -0.01 -0.01 -0.01 -0.01 15 6 -0.01 0.00 -0.02 0.03 -0.01 0.05 -0.01 -0.00 0.00 16 6 -0.03 -0.02 0.04 0.13 0.06 -0.12 0.03 0.01 0.01 17 6 0.02 -0.00 0.04 -0.11 0.01 -0.14 -0.03 -0.00 -0.01 18 6 -0.02 -0.00 -0.01 0.02 0.00 0.01 0.00 0.00 -0.00 19 6 0.02 -0.00 0.04 -0.10 0.01 -0.14 -0.03 -0.00 -0.02 20 6 -0.04 -0.01 0.03 0.16 0.05 -0.07 0.04 0.01 -0.00 21 6 -0.07 0.24 -0.20 -0.02 0.05 -0.04 0.01 0.01 -0.02 22 6 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.01 0.02 -0.07 -0.03 -0.06 0.22 -0.01 -0.00 0.01 24 6 0.02 0.00 0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 25 6 0.25 -0.13 -0.10 0.06 -0.03 -0.02 -0.00 -0.00 0.01 26 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.02 -0.01 -0.00 0.02 -0.00 -0.00 0.00 29 6 -0.02 -0.00 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 30 6 0.01 -0.00 0.02 -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 -0.09 -0.09 -0.13 0.55 -0.23 0.36 -0.07 0.09 -0.02 33 1 0.07 -0.20 0.19 0.05 -0.15 -0.12 0.01 -0.08 0.13 34 1 0.11 0.15 0.09 -0.06 0.12 0.05 0.08 0.23 0.13 35 1 0.04 0.08 0.08 -0.08 0.12 -0.03 0.10 -0.02 0.07 36 1 -0.05 0.06 0.05 -0.02 0.05 0.06 -0.06 0.05 0.09 37 1 0.05 0.03 0.09 -0.11 -0.03 0.10 0.09 0.04 -0.00 38 1 0.11 0.01 -0.18 0.13 0.02 -0.19 -0.51 -0.10 0.74 39 1 0.02 -0.00 0.04 -0.01 0.01 -0.04 0.01 -0.01 0.02 40 1 0.00 -0.01 0.02 0.05 0.01 -0.01 0.02 -0.00 0.03 41 1 -0.00 -0.00 0.02 -0.05 -0.01 -0.02 -0.05 -0.01 0.02 42 1 0.40 -0.12 -0.24 0.11 -0.05 -0.04 0.01 0.02 -0.02 43 1 -0.01 -0.00 0.02 0.02 0.01 -0.03 0.00 -0.00 -0.00 44 1 -0.35 0.07 0.25 -0.09 0.02 0.07 0.04 -0.02 -0.01 45 1 -0.02 -0.00 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 47 1 -0.02 -0.01 0.01 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 -- 1456.8815 1460.1623 1470.5853 Red. masses -- 1.2838 3.6157 3.3096 Frc consts -- 1.6054 4.5420 4.2170 IR Inten -- 13.1357 13.2679 13.1374 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 -0.02 0.01 -0.05 3 9 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.02 -0.00 0.03 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 0.01 -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 -0.00 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 -0.02 -0.00 -0.00 0.01 0.00 0.03 -0.11 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 0.05 0.00 0.03 -0.01 -0.00 -0.01 0.20 0.01 0.17 17 6 -0.04 -0.01 -0.00 0.01 0.00 0.00 -0.15 -0.03 -0.02 18 6 -0.01 -0.00 0.00 -0.12 -0.02 0.00 -0.00 -0.00 -0.00 19 6 -0.05 -0.01 -0.01 0.01 0.00 0.00 -0.17 -0.03 -0.00 20 6 0.05 0.01 0.01 -0.01 -0.00 -0.00 0.18 0.03 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 0.00 -0.03 0.00 -0.00 0.01 -0.05 0.02 -0.15 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 -0.00 -0.00 26 6 0.02 0.00 -0.01 0.23 0.06 -0.08 0.00 0.00 -0.00 27 6 -0.01 -0.00 0.01 -0.19 -0.05 0.08 -0.00 -0.00 0.00 28 6 -0.01 -0.00 0.01 -0.20 -0.05 0.07 -0.00 -0.00 -0.00 29 6 0.02 0.00 -0.01 0.20 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 0.01 0.00 -0.03 -0.01 -0.02 -0.07 0.06 -0.03 33 1 0.01 -0.32 0.56 -0.00 0.06 -0.11 -0.01 0.23 -0.39 34 1 0.69 -0.13 0.13 -0.13 0.03 -0.02 -0.46 -0.03 -0.15 35 1 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.01 36 1 0.02 -0.03 -0.02 -0.00 0.01 -0.00 0.01 -0.03 -0.01 37 1 -0.04 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.02 38 1 0.06 0.01 -0.11 -0.01 -0.00 0.02 0.07 0.01 -0.10 39 1 0.01 -0.01 0.05 -0.00 0.00 -0.01 0.08 -0.03 0.22 40 1 0.03 -0.01 0.07 -0.01 0.00 -0.02 0.09 -0.04 0.28 41 1 -0.09 -0.03 0.05 0.03 0.01 -0.01 -0.35 -0.12 0.22 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 -0.01 0.00 0.01 45 1 -0.03 -0.00 -0.01 -0.47 -0.07 -0.16 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.02 0.07 0.06 -0.33 0.00 0.00 -0.00 47 1 0.00 0.00 -0.02 0.04 0.05 -0.33 -0.00 0.00 -0.00 48 1 -0.03 -0.00 -0.01 -0.45 -0.06 -0.16 -0.01 -0.00 -0.00 109 110 111 A A A Frequencies -- 1477.3995 1486.1716 1490.7975 Red. masses -- 1.0397 1.4283 2.0623 Frc consts -- 1.3371 1.8587 2.7005 IR Inten -- 6.8707 1.3227 38.0349 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 5 7 -0.00 0.00 -0.00 0.10 -0.05 -0.04 0.17 -0.09 -0.07 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.05 0.03 0.02 -0.08 0.05 0.02 8 7 0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.02 0.03 -0.02 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.03 0.04 -0.01 11 6 -0.02 -0.02 0.00 -0.03 0.01 -0.02 0.04 -0.02 0.01 12 6 -0.00 0.00 -0.00 -0.03 0.02 0.02 -0.05 0.02 0.03 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.02 -0.03 0.02 -0.04 0.02 -0.02 0.03 -0.02 0.01 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.02 0.01 0.00 -0.01 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 0.01 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 -0.06 0.01 0.04 -0.10 0.02 0.07 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 23 6 0.00 0.00 -0.00 -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 0.05 -0.03 -0.02 0.08 -0.04 -0.03 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 0.02 0.06 0.09 0.08 -0.01 0.07 -0.10 0.06 -0.06 33 1 0.00 -0.00 0.01 -0.06 0.15 -0.04 -0.11 0.26 -0.07 34 1 0.01 -0.01 -0.00 0.04 -0.14 -0.04 0.04 -0.17 -0.04 35 1 -0.12 -0.30 -0.25 0.51 -0.34 0.24 -0.42 0.28 -0.20 36 1 -0.01 0.61 -0.23 -0.20 -0.03 0.40 0.16 0.04 -0.33 37 1 0.55 0.25 0.15 0.30 0.05 -0.38 -0.24 -0.02 0.34 38 1 0.03 0.01 -0.04 -0.02 -0.00 0.03 -0.16 -0.03 0.25 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 40 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 41 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 42 1 -0.00 0.00 0.00 0.03 -0.08 0.05 0.05 -0.13 0.08 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.12 0.03 0.08 -0.20 0.05 0.13 45 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 47 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.01 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 -- 1511.0156 1539.5921 1554.3376 Red. masses -- 3.7591 3.6923 4.2667 Frc consts -- 5.0567 5.1566 6.0735 IR Inten -- 4.6008 134.9318 84.8668 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 -0.06 -0.01 -0.01 0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.11 -0.12 0.03 6 7 -0.03 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.11 -0.05 -0.05 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.14 -0.14 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 0.01 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 0.21 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 0.08 0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.11 -0.05 0.13 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.13 0.01 -0.17 -0.00 0.00 -0.00 18 6 -0.13 -0.06 0.27 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.09 0.01 -0.15 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.10 -0.04 0.10 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.23 0.25 -0.05 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 0.24 0.03 0.06 -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 0.00 0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.10 0.04 -0.15 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.05 0.02 -0.08 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 -0.01 -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 0.14 -0.07 34 1 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 -0.13 0.07 -0.03 35 1 0.06 -0.04 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 0.06 0.02 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.01 38 1 -0.00 -0.00 0.01 0.00 -0.00 -0.02 0.01 0.01 -0.01 39 1 -0.00 -0.00 -0.00 0.43 0.02 0.36 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.37 0.02 0.26 -0.00 -0.00 0.00 41 1 -0.00 -0.00 -0.00 0.46 0.10 -0.04 0.00 0.00 0.00 42 1 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.47 -0.34 -0.08 43 1 -0.30 -0.07 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.46 -0.13 -0.30 45 1 -0.24 -0.05 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.28 -0.11 0.40 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.25 -0.10 0.33 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.36 -0.08 0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 115 116 117 A A A Frequencies -- 1566.3769 1573.8733 1615.0534 Red. masses -- 4.5907 6.9186 7.3246 Frc consts -- 6.6362 10.0974 11.2566 IR Inten -- 2.7007 43.2461 0.0720 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 2 9 -0.00 -0.00 0.00 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 -0.01 0.00 -0.00 -0.00 0.00 6 7 0.14 0.04 -0.07 -0.30 -0.08 0.14 -0.08 -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 -0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.00 -0.00 -0.01 10 6 0.00 -0.01 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 11 6 0.03 0.01 0.00 -0.10 -0.02 -0.02 -0.02 -0.01 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 0.01 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 -0.17 -0.04 0.05 0.49 0.11 -0.13 0.12 0.03 -0.04 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.18 -0.06 0.22 -0.11 -0.03 0.07 -0.01 0.01 -0.13 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -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 -0.01 0.01 -0.00 -0.00 0.00 -0.00 22 6 0.07 0.03 -0.16 0.01 0.01 -0.03 -0.00 -0.01 0.06 23 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 24 6 0.21 0.05 -0.08 0.12 0.04 -0.12 0.16 -0.02 0.37 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 26 6 -0.14 -0.02 -0.06 -0.02 -0.00 -0.01 -0.17 -0.01 -0.18 27 6 -0.01 -0.01 0.06 0.01 -0.01 0.11 0.00 0.04 -0.25 28 6 -0.04 -0.03 0.16 -0.05 -0.02 0.04 -0.02 -0.04 0.26 29 6 -0.10 -0.02 -0.00 -0.17 -0.02 -0.05 0.17 0.01 0.15 30 6 0.11 0.04 -0.12 0.15 0.02 0.03 -0.13 0.02 -0.31 31 6 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.02 32 1 0.11 -0.00 0.06 -0.27 0.01 -0.15 -0.08 -0.00 -0.05 33 1 -0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.01 34 1 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 35 1 -0.03 0.02 -0.01 0.08 -0.04 0.03 0.02 -0.01 0.01 36 1 0.02 -0.04 -0.04 -0.07 0.10 0.12 -0.01 0.02 0.02 37 1 -0.03 -0.01 0.01 0.10 0.03 -0.01 0.02 0.00 -0.00 38 1 0.01 0.00 -0.02 -0.02 -0.01 0.04 -0.00 -0.00 0.01 39 1 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 40 1 -0.01 -0.00 -0.00 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 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 -0.22 -0.05 0.03 -0.14 -0.04 0.08 0.02 -0.00 0.06 44 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 45 1 0.49 0.09 -0.01 0.18 0.03 -0.00 0.28 0.07 -0.15 46 1 0.19 0.07 -0.21 0.22 0.07 -0.18 -0.27 -0.07 0.11 47 1 0.27 0.09 -0.28 0.12 0.05 -0.20 0.31 0.09 -0.19 48 1 0.33 0.06 0.03 0.36 0.07 -0.01 -0.25 -0.06 0.12 118 119 120 A A A Frequencies -- 1653.5812 1672.6053 1683.2879 Red. masses -- 8.7728 6.0908 7.7971 Frc consts -- 14.1331 10.0394 13.0167 IR Inten -- 54.2641 110.9273 140.2239 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 0.00 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 0.05 -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 -0.37 0.00 0.00 -0.00 -0.23 -0.04 -0.03 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 0.01 -0.01 -0.00 -0.00 16 6 -0.14 -0.08 0.22 -0.01 -0.00 0.00 0.37 0.08 -0.00 17 6 0.09 -0.04 0.25 -0.00 -0.00 -0.00 0.29 0.03 0.16 18 6 0.00 0.00 0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 19 6 -0.07 0.05 -0.30 0.00 0.00 0.00 -0.31 -0.03 -0.16 20 6 0.13 0.08 -0.23 0.01 0.00 -0.00 -0.34 -0.08 0.03 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 6 -0.09 -0.12 0.46 -0.00 -0.00 0.00 0.23 0.04 0.02 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 0.01 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.23 0.07 -0.19 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.23 -0.07 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.06 0.05 -0.01 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.17 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 -0.02 0.02 -0.01 33 1 -0.00 0.04 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.03 34 1 -0.04 -0.04 -0.04 0.01 -0.00 0.00 -0.02 -0.01 -0.01 35 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 36 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.01 0.01 38 1 0.02 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 39 1 -0.30 -0.05 -0.10 0.00 -0.00 0.01 -0.17 0.03 -0.29 40 1 0.31 0.06 0.01 -0.00 0.00 -0.00 0.18 -0.03 0.32 41 1 -0.24 -0.01 -0.16 -0.01 -0.00 0.00 0.30 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 -0.01 0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.37 -0.05 -0.11 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.11 -0.07 0.34 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.00 0.11 0.07 -0.33 0.00 0.00 -0.01 48 1 -0.00 -0.00 -0.00 0.34 0.05 0.12 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2318.0527 3066.9183 3084.0406 Red. masses -- 12.6670 1.0367 1.0836 Frc consts -- 40.1024 5.7451 6.0727 IR Inten -- 140.5500 33.8627 7.9821 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 -0.13 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 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.04 -0.04 -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 -0.01 -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 0.71 0.18 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.59 -0.43 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.00 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 35 1 -0.00 0.00 -0.00 -0.29 -0.21 0.33 0.04 0.03 -0.05 36 1 -0.00 0.00 0.00 0.57 0.08 0.25 0.01 -0.00 0.01 37 1 -0.00 -0.00 -0.00 -0.23 0.53 -0.16 -0.01 0.02 -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 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3087.6820 3160.8127 3171.6055 Red. masses -- 1.0625 1.1027 1.1037 Frc consts -- 5.9684 6.4908 6.5412 IR Inten -- 35.5136 32.2579 2.0307 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.06 -0.00 -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 -0.00 -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 0.00 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 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.82 0.25 0.06 -0.00 -0.00 -0.00 -0.47 -0.14 -0.05 34 1 -0.16 -0.22 0.43 0.00 -0.00 0.00 -0.25 -0.36 0.74 35 1 0.00 0.00 -0.00 0.00 -0.02 0.02 0.01 0.01 -0.01 36 1 -0.00 -0.00 -0.00 -0.63 -0.11 -0.27 0.01 0.00 0.00 37 1 -0.00 0.00 -0.00 -0.26 0.64 -0.18 -0.00 0.01 -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 0.00 -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 -- 3184.5973 3192.2772 3203.8019 Red. masses -- 1.1023 1.0875 1.0893 Frc consts -- 6.5866 6.5292 6.5877 IR Inten -- 10.0138 10.9596 6.1602 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 0.06 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 -0.08 -0.00 -0.00 0.00 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 0.02 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 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 -0.04 -0.03 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.52 -0.36 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 0.14 -0.30 0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 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 -0.05 -0.14 0.88 0.00 0.01 -0.05 46 1 0.00 0.00 0.00 -0.02 -0.00 -0.01 -0.31 -0.03 -0.22 47 1 -0.00 -0.00 -0.00 -0.36 -0.03 -0.26 0.03 0.00 0.02 48 1 0.00 0.00 -0.00 -0.00 -0.01 0.05 -0.07 -0.14 0.90 130 131 132 A A A Frequencies -- 3212.8027 3216.3265 3223.9092 Red. masses -- 1.0956 1.0874 1.0944 Frc consts -- 6.6631 6.6279 6.7015 IR Inten -- 14.5606 0.1496 2.5938 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 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.07 -0.01 -0.05 28 6 -0.07 -0.01 -0.04 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 0.01 0.01 -0.03 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 -0.24 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 0.08 -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 -0.03 -0.07 0.44 0.00 0.00 -0.00 0.00 0.01 -0.03 46 1 0.06 0.01 0.04 -0.00 -0.00 -0.00 0.75 0.06 0.53 47 1 0.72 0.06 0.51 -0.00 -0.00 -0.00 -0.05 -0.00 -0.04 48 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.03 -0.06 0.38 133 134 135 A A A Frequencies -- 3229.8910 3242.0712 3250.9698 Red. masses -- 1.0955 1.0937 1.0967 Frc consts -- 6.7332 6.7732 6.8293 IR Inten -- 8.7832 0.2395 2.8699 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 0.03 0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.00 0.00 -0.00 0.06 0.03 -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 -0.07 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 39 1 -0.37 -0.16 0.38 0.02 0.01 -0.02 -0.00 -0.00 0.00 40 1 -0.01 -0.00 0.01 -0.65 -0.29 0.70 0.00 0.00 -0.00 41 1 0.26 -0.12 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 -0.34 -0.43 0.79 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 0.03 -0.19 0.18 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 -- 3258.3723 3270.2727 3658.0069 Red. masses -- 1.0979 1.0944 1.0668 Frc consts -- 6.8676 6.8959 8.4105 IR Inten -- 7.3424 2.2299 278.5571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.06 0.01 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 21 6 0.01 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.05 -0.00 -0.07 -0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.01 -0.06 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.22 0.97 -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 -0.09 -0.12 0.21 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 -0.00 -0.00 0.62 0.04 0.78 -0.00 -0.00 -0.00 44 1 -0.12 0.70 -0.66 -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 -- 6154.56624******************** X 0.99918 0.03996 0.00616 Y -0.03887 0.90728 0.41873 Z 0.01114 -0.41863 0.90809 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01407 0.00292 0.00286 Rotational constants (GHZ): 0.29324 0.06086 0.05956 Zero-point vibrational energy 939533.7 (Joules/Mol) 224.55394 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.42 27.83 32.32 43.65 54.81 (Kelvin) 75.69 80.09 101.52 112.42 129.95 171.51 197.46 206.28 226.50 268.36 290.03 304.65 324.55 344.74 347.19 401.01 409.99 416.00 435.08 456.36 488.10 526.45 564.13 580.79 584.33 610.10 643.07 666.09 688.25 744.42 760.24 777.64 809.93 816.78 823.51 831.28 877.58 879.58 900.94 918.46 952.41 962.08 989.06 996.98 1021.83 1030.47 1039.19 1082.99 1094.47 1108.01 1111.69 1126.92 1185.90 1201.19 1207.00 1213.24 1240.22 1262.42 1274.66 1323.68 1328.70 1377.92 1382.49 1389.37 1412.95 1417.29 1421.60 1450.96 1484.39 1490.30 1494.04 1535.42 1537.08 1598.67 1620.81 1627.57 1640.37 1667.26 1681.07 1692.75 1724.84 1730.73 1768.15 1772.63 1786.95 1789.09 1818.45 1888.98 1889.78 1894.05 1910.41 1932.87 1941.11 1952.82 1993.73 2001.85 2007.30 2009.91 2020.97 2070.32 2096.13 2100.85 2115.84 2125.65 2138.27 2144.93 2174.01 2215.13 2236.35 2253.67 2264.45 2323.70 2379.13 2406.51 2421.88 3335.16 4412.61 4437.25 4442.49 4547.70 4563.23 4581.93 4592.97 4609.56 4622.51 4627.58 4638.49 4647.09 4664.62 4677.42 4688.07 4705.19 5263.06 Zero-point correction= 0.357849 (Hartree/Particle) Thermal correction to Energy= 0.384367 Thermal correction to Enthalpy= 0.385311 Thermal correction to Gibbs Free Energy= 0.297238 Sum of electronic and zero-point Energies= -1794.922054 Sum of electronic and thermal Energies= -1794.895537 Sum of electronic and thermal Enthalpies= -1794.894593 Sum of electronic and thermal Free Energies= -1794.982666 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.194 101.881 185.366 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.957 Vibrational 239.417 95.920 104.295 Vibration 1 0.593 1.987 7.749 Vibration 2 0.593 1.986 6.700 Vibration 3 0.593 1.985 6.403 Vibration 4 0.594 1.984 5.807 Vibration 5 0.594 1.982 5.356 Vibration 6 0.596 1.977 4.717 Vibration 7 0.596 1.975 4.605 Vibration 8 0.598 1.968 4.138 Vibration 9 0.599 1.964 3.937 Vibration 10 0.602 1.956 3.653 Vibration 11 0.609 1.933 3.113 Vibration 12 0.614 1.916 2.842 Vibration 13 0.616 1.910 2.758 Vibration 14 0.621 1.894 2.580 Vibration 15 0.632 1.858 2.262 Vibration 16 0.638 1.838 2.119 Vibration 17 0.643 1.823 2.029 Vibration 18 0.650 1.802 1.914 Vibration 19 0.657 1.780 1.806 Vibration 20 0.658 1.777 1.793 Vibration 21 0.679 1.713 1.542 Vibration 22 0.683 1.702 1.504 Vibration 23 0.686 1.694 1.479 Vibration 24 0.694 1.669 1.404 Vibration 25 0.704 1.641 1.325 Vibration 26 0.719 1.597 1.216 Vibration 27 0.739 1.542 1.097 Vibration 28 0.760 1.487 0.992 Vibration 29 0.769 1.462 0.949 Vibration 30 0.771 1.457 0.940 Vibration 31 0.786 1.418 0.878 Vibration 32 0.806 1.368 0.805 Vibration 33 0.821 1.332 0.758 Vibration 34 0.835 1.298 0.715 Vibration 35 0.872 1.211 0.616 Vibration 36 0.883 1.187 0.591 Vibration 37 0.896 1.161 0.564 Vibration 38 0.919 1.111 0.518 Vibration 39 0.924 1.101 0.509 Vibration 40 0.929 1.091 0.500 Vibration 41 0.934 1.079 0.490 Vibration 42 0.969 1.011 0.433 Vibration 43 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.190649-136 -136.719765 -314.808894 Total V=0 0.757577D+28 27.879427 64.194753 Vib (Bot) 0.199369-152 -152.700343 -351.605533 Vib (Bot) 1 0.181568D+02 1.259038 2.899043 Vib (Bot) 2 0.107080D+02 1.029710 2.370995 Vib (Bot) 3 0.921993D+01 0.964728 2.221367 Vib (Bot) 4 0.682490D+01 0.834096 1.920577 Vib (Bot) 5 0.543238D+01 0.734990 1.692377 Vib (Bot) 6 0.392832D+01 0.594207 1.368212 Vib (Bot) 7 0.371169D+01 0.569571 1.311487 Vib (Bot) 8 0.292267D+01 0.465780 1.072499 Vib (Bot) 9 0.263644D+01 0.421018 0.969430 Vib (Bot) 10 0.227625D+01 0.357220 0.822529 Vib (Bot) 11 0.171462D+01 0.234167 0.539189 Vib (Bot) 12 0.148268D+01 0.171046 0.393848 Vib (Bot) 13 0.141693D+01 0.151348 0.348491 Vib (Bot) 14 0.128518D+01 0.108965 0.250901 Vib (Bot) 15 0.107436D+01 0.031151 0.071728 Vib (Bot) 16 0.988574D+00 -0.004991 -0.011492 Vib (Bot) 17 0.937336D+00 -0.028105 -0.064713 Vib (Bot) 18 0.874828D+00 -0.058078 -0.133728 Vib (Bot) 19 0.818485D+00 -0.086989 -0.200300 Vib (Bot) 20 0.812077D+00 -0.090403 -0.208161 Vib (Bot) 21 0.690279D+00 -0.160976 -0.370660 Vib (Bot) 22 0.672918D+00 -0.172038 -0.396132 Vib (Bot) 23 0.661709D+00 -0.179333 -0.412930 Vib (Bot) 24 0.628045D+00 -0.202009 -0.465143 Vib (Bot) 25 0.593657D+00 -0.226464 -0.521454 Vib (Bot) 26 0.547607D+00 -0.261531 -0.602197 Vib (Bot) 27 0.498947D+00 -0.301946 -0.695256 Vib (Bot) 28 0.457198D+00 -0.339896 -0.782639 Vib (Bot) 29 0.440348D+00 -0.356204 -0.820189 Vib (Bot) 30 0.436887D+00 -0.359631 -0.828081 Vib (Bot) 31 0.412806D+00 -0.384254 -0.884777 Vib (Bot) 32 0.384623D+00 -0.414965 -0.955492 Vib (Bot) 33 0.366495D+00 -0.435931 -1.003769 Vib (Bot) 34 0.350117D+00 -0.455787 -1.049488 Vib (Bot) 35 0.312719D+00 -0.504846 -1.162451 Vib (Bot) 36 0.303123D+00 -0.518381 -1.193616 Vib (Bot) 37 0.292997D+00 -0.533137 -1.227594 Vib (Bot) 38 0.275305D+00 -0.560186 -1.289877 Vib (Bot) 39 0.271724D+00 -0.565872 -1.302968 Vib (Bot) 40 0.268261D+00 -0.571442 -1.315794 Vib (Bot) 41 0.264331D+00 -0.577852 -1.330553 Vib (Bot) 42 0.242299D+00 -0.615649 -1.417584 Vib (Bot) 43 0.241396D+00 -0.617270 -1.421317 Vib (V=0) 0.792227D+12 11.898849 27.398113 Vib (V=0) 1 0.186636D+02 1.270997 2.926578 Vib (V=0) 2 0.112197D+02 1.049982 2.417672 Vib (V=0) 3 0.973348D+01 0.988268 2.275571 Vib (V=0) 4 0.734319D+01 0.865885 1.993773 Vib (V=0) 5 0.595534D+01 0.774907 1.784288 Vib (V=0) 6 0.446001D+01 0.649336 1.495152 Vib (V=0) 7 0.424521D+01 0.627900 1.445792 Vib (V=0) 8 0.346513D+01 0.539720 1.242752 Vib (V=0) 9 0.318343D+01 0.502896 1.157961 Vib (V=0) 10 0.283052D+01 0.451866 1.040460 Vib (V=0) 11 0.228603D+01 0.359082 0.826817 Vib (V=0) 12 0.206471D+01 0.314860 0.724991 Vib (V=0) 13 0.200256D+01 0.301585 0.694426 Vib (V=0) 14 0.187902D+01 0.273931 0.630750 Vib (V=0) 15 0.168501D+01 0.226603 0.521774 Vib (V=0) 16 0.160783D+01 0.206239 0.474883 Vib (V=0) 17 0.156236D+01 0.193780 0.446195 Vib (V=0) 18 0.150763D+01 0.178296 0.410541 Vib (V=0) 19 0.145912D+01 0.164092 0.377836 Vib (V=0) 20 0.145366D+01 0.162463 0.374085 Vib (V=0) 21 0.135234D+01 0.131086 0.301837 Vib (V=0) 22 0.133834D+01 0.126567 0.291432 Vib (V=0) 23 0.132937D+01 0.123647 0.284707 Vib (V=0) 24 0.130277D+01 0.114868 0.264493 Vib (V=0) 25 0.127616D+01 0.105906 0.243858 Vib (V=0) 26 0.124153D+01 0.093959 0.216348 Vib (V=0) 27 0.120636D+01 0.081478 0.187610 Vib (V=0) 28 0.117752D+01 0.070967 0.163408 Vib (V=0) 29 0.116626D+01 0.066797 0.153805 Vib (V=0) 30 0.116398D+01 0.065946 0.151846 Vib (V=0) 31 0.114839D+01 0.060089 0.138360 Vib (V=0) 32 0.113082D+01 0.053394 0.122944 Vib (V=0) 33 0.111993D+01 0.049193 0.113270 Vib (V=0) 34 0.111039D+01 0.045477 0.104716 Vib (V=0) 35 0.108974D+01 0.037323 0.085939 Vib (V=0) 36 0.108471D+01 0.035313 0.081311 Vib (V=0) 37 0.107952D+01 0.033232 0.076519 Vib (V=0) 38 0.107078D+01 0.029701 0.068390 Vib (V=0) 39 0.106906D+01 0.029004 0.066784 Vib (V=0) 40 0.106742D+01 0.028335 0.065243 Vib (V=0) 41 0.106557D+01 0.027583 0.063511 Vib (V=0) 42 0.105562D+01 0.023506 0.054124 Vib (V=0) 43 0.105522D+01 0.023344 0.053752 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.266216D+08 7.425234 17.097234 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001023 -0.000004955 -0.000002289 2 9 -0.000000658 -0.000003263 -0.000003117 3 9 0.000000835 0.000002572 -0.000004371 4 8 0.000000463 0.000002135 0.000000561 5 7 -0.000000652 -0.000001692 0.000002991 6 7 -0.000000519 -0.000000532 -0.000001002 7 7 0.000000411 0.000000421 0.000004766 8 7 -0.000000298 -0.000001496 0.000005156 9 7 0.000000390 0.000003214 0.000005069 10 6 0.000000181 0.000000134 -0.000000599 11 6 0.000000000 -0.000000457 -0.000002701 12 6 -0.000000491 -0.000001990 0.000001140 13 6 0.000000329 0.000000735 -0.000001376 14 6 0.000000466 0.000001745 -0.000004448 15 6 -0.000000248 -0.000001393 -0.000002136 16 6 -0.000000592 -0.000001030 -0.000002855 17 6 0.000000755 0.000003192 -0.000001654 18 6 -0.000000507 -0.000002000 -0.000000486 19 6 0.000000061 -0.000000335 -0.000004005 20 6 0.000000536 0.000003708 -0.000002430 21 6 -0.000000513 -0.000002869 0.000003074 22 6 -0.000001100 -0.000004212 -0.000000491 23 6 0.000000394 0.000001869 -0.000003170 24 6 -0.000000232 -0.000000821 0.000000619 25 6 -0.000000376 0.000000056 0.000005353 26 6 -0.000000168 -0.000002204 0.000001611 27 6 0.000000458 0.000001779 0.000000935 28 6 -0.000000127 -0.000001131 0.000002148 29 6 0.000000821 0.000002801 0.000002481 30 6 0.000000240 0.000001312 0.000002956 31 6 0.000000558 0.000002417 0.000004021 32 1 -0.000000348 -0.000001883 -0.000004050 33 1 -0.000000568 -0.000002175 0.000002157 34 1 -0.000000827 -0.000003682 0.000000138 35 1 0.000000732 0.000003115 -0.000003433 36 1 0.000000588 0.000002508 -0.000005207 37 1 0.000000334 0.000001243 -0.000006131 38 1 0.000000484 0.000002334 0.000002152 39 1 0.000001124 0.000004575 -0.000000757 40 1 -0.000000244 -0.000001778 -0.000004716 41 1 0.000001293 0.000005643 -0.000002341 42 1 -0.000000989 -0.000004355 0.000002110 43 1 -0.000001163 -0.000005820 -0.000000338 44 1 0.000000285 0.000001639 0.000006927 45 1 -0.000000997 -0.000004232 0.000001259 46 1 0.000000554 0.000002802 0.000000751 47 1 -0.000000633 -0.000002347 0.000003010 48 1 0.000000977 0.000004703 0.000002718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006927 RMS 0.000002446 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000371 RMS 0.000000086 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 --- 0.00125 0.00198 0.00262 0.00297 0.00547 Eigenvalues --- 0.00584 0.00852 0.01022 0.01344 0.01374 Eigenvalues --- 0.01490 0.01560 0.01619 0.01709 0.01720 Eigenvalues --- 0.01819 0.01838 0.02181 0.02211 0.02268 Eigenvalues --- 0.02301 0.02331 0.02351 0.02447 0.02471 Eigenvalues --- 0.02606 0.02637 0.02742 0.02827 0.03405 Eigenvalues --- 0.03657 0.03757 0.03805 0.04148 0.04232 Eigenvalues --- 0.04402 0.04466 0.04653 0.04782 0.05174 Eigenvalues --- 0.05392 0.05643 0.06231 0.06531 0.07090 Eigenvalues --- 0.07720 0.07755 0.07852 0.08227 0.09160 Eigenvalues --- 0.09765 0.10472 0.10840 0.11141 0.11415 Eigenvalues --- 0.11559 0.11695 0.11724 0.11977 0.12154 Eigenvalues --- 0.12573 0.13222 0.13772 0.14617 0.15337 Eigenvalues --- 0.16111 0.17296 0.17440 0.17661 0.17802 Eigenvalues --- 0.18360 0.18666 0.18972 0.19203 0.19387 Eigenvalues --- 0.19636 0.20097 0.20858 0.21464 0.21657 Eigenvalues --- 0.22544 0.23182 0.23267 0.23490 0.24535 Eigenvalues --- 0.26620 0.26749 0.27592 0.28682 0.29606 Eigenvalues --- 0.30011 0.30337 0.30472 0.32374 0.33031 Eigenvalues --- 0.33872 0.34438 0.34741 0.34787 0.34888 Eigenvalues --- 0.34920 0.35450 0.35642 0.36182 0.36209 Eigenvalues --- 0.36418 0.36436 0.36827 0.36996 0.37041 Eigenvalues --- 0.37062 0.37317 0.37504 0.37540 0.38508 Eigenvalues --- 0.39426 0.39862 0.41122 0.41560 0.42742 Eigenvalues --- 0.42925 0.44012 0.44695 0.45531 0.46933 Eigenvalues --- 0.47345 0.47413 0.47843 0.48679 0.49326 Eigenvalues --- 0.49619 0.50902 0.52513 0.52648 0.53545 Eigenvalues --- 0.57665 0.60853 1.20469 Angle between quadratic step and forces= 66.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32227 0.00000 0.00000 -0.00000 -0.00000 3.32227 R2 3.23526 0.00000 0.00000 0.00000 0.00000 3.23526 R3 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66434 0.00000 0.00000 0.00000 0.00000 2.66434 R6 1.84054 0.00000 0.00000 0.00000 0.00000 1.84054 R7 2.57117 -0.00000 0.00000 -0.00000 -0.00000 2.57117 R8 2.73606 -0.00000 0.00000 -0.00000 -0.00000 2.73606 R9 2.54553 -0.00000 0.00000 -0.00000 -0.00000 2.54553 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R12 2.51010 0.00000 0.00000 0.00000 0.00000 2.51011 R13 2.50085 -0.00000 0.00000 -0.00000 -0.00000 2.50085 R14 2.56036 0.00000 0.00000 0.00000 0.00000 2.56036 R15 2.20902 -0.00000 0.00000 -0.00000 -0.00000 2.20902 R16 2.94563 -0.00000 0.00000 -0.00000 -0.00000 2.94563 R17 2.92136 -0.00000 0.00000 -0.00000 -0.00000 2.92136 R18 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R19 2.88143 0.00000 0.00000 0.00000 0.00000 2.88143 R20 2.83613 -0.00000 0.00000 -0.00000 -0.00000 2.83613 R21 2.07209 -0.00000 0.00000 -0.00000 -0.00000 2.07209 R22 2.06744 -0.00000 0.00000 -0.00000 -0.00000 2.06744 R23 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R24 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R25 2.63901 0.00000 0.00000 0.00000 0.00000 2.63901 R26 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R27 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R28 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 R29 2.61699 -0.00000 0.00000 -0.00000 -0.00000 2.61699 R30 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R31 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R32 2.60144 0.00000 0.00000 0.00000 0.00000 2.60144 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62228 -0.00000 0.00000 -0.00000 -0.00000 2.62228 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62069 -0.00000 0.00000 0.00000 0.00000 2.62069 R37 2.04789 0.00000 0.00000 0.00000 0.00000 2.04789 R38 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R39 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R40 2.65278 0.00000 0.00000 0.00000 0.00000 2.65278 R41 2.65216 0.00000 0.00000 0.00000 0.00000 2.65216 R42 2.04262 0.00000 0.00000 0.00000 0.00000 2.04262 R43 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R44 2.05220 0.00000 0.00000 0.00000 0.00000 2.05220 R45 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R46 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R47 2.65371 -0.00000 0.00000 -0.00000 -0.00000 2.65371 R48 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R49 2.65153 -0.00000 0.00000 -0.00000 -0.00000 2.65153 R50 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R51 2.69178 -0.00000 0.00000 -0.00000 -0.00000 2.69178 A1 1.55599 0.00000 0.00000 0.00000 0.00000 1.55599 A2 1.86595 0.00000 0.00000 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-3.14146 D102 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D103 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D104 -3.13834 -0.00000 0.00000 0.00000 0.00000 -3.13834 D105 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D106 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D107 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D108 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D109 -0.00056 0.00000 0.00000 -0.00000 -0.00000 -0.00056 D110 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D111 3.13798 0.00000 0.00000 -0.00000 -0.00000 3.13798 D112 -0.00208 0.00000 0.00000 -0.00000 -0.00000 -0.00208 D113 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D114 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D117 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D118 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D119 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D120 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D121 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D122 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D123 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000004 0.000004 YES Predicted change in Energy=-3.839787D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7581 -DE/DX = 0.0 ! ! R2 R(1,22) 1.712 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3588 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3421 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4099 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3606 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4479 -DE/DX = 0.0 ! ! R9 R(5,21) 1.347 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2996 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3771 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3283 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3234 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3549 -DE/DX = 0.0 ! ! R15 R(9,31) 1.169 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5588 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5459 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5296 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5248 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5008 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0965 -DE/DX = 0.0 ! ! R22 R(12,33) 1.094 -DE/DX = 0.0 ! ! R23 R(12,34) 1.091 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3946 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3965 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0908 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0931 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0922 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3848 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3908 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0849 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3766 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4641 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3877 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3868 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0816 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0808 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4038 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4035 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0809 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3836 -DE/DX = 0.0 ! ! R44 R(26,45) 1.086 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3848 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0846 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4043 -DE/DX = 0.0 ! ! R48 R(28,47) 1.085 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4031 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0851 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4244 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.1516 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.9108 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.7534 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4929 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.021 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.9029 -DE/DX = 0.0 ! ! A7 A(5,7,25) 101.9215 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.225 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8099 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7868 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.8164 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1686 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.6005 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5852 -DE/DX = 0.0 ! ! A15 A(10,11,14) 110.9248 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.0968 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9849 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.4914 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.4808 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.6854 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.799 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9391 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5092 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5319 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1269 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8741 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.7682 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.9614 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2692 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.1199 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7411 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4798 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.6338 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.4358 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3645 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8256 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.0011 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1713 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0361 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1536 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8065 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2343 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.6538 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.1107 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6151 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.1461 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.2388 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2426 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0972 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.66 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4704 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.649 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.8806 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.7466 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.3618 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8897 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.5027 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6308 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.8641 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5418 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4816 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9765 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.6604 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.731 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.6087 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.5976 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.174 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.2262 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9888 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1059 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9051 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8816 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.639 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.4794 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9529 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.4312 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.6158 -DE/DX = 0.0 ! ! A78 A(27,29,30) 120.0388 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3901 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.5712 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.5294 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1624 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.3082 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9714 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0184 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.431 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.0848 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3903 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.8751 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.002 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -45.1067 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 76.6728 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1367 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9852 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.298 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.0286 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.86 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.7871 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.8862 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.0548 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.3847 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.0865 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3419 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.1293 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3397 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.1526 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0284 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.9576 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.3109 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.1724 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0983 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.3993 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4784 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.95 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.2187 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.8183 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.9647 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.2117 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.1747 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.0422 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.8906 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.0724 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.8554 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.6601 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.9112 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.2164 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.5723 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.8564 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.4488 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.2601 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.8314 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.8634 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.5582 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.0322 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.8087 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.6009 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.8391 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 125.7513 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.1332 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.0386 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1087 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.8146 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.0136 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.9436 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.2522 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.576 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.4941 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 102.3351 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.123 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.3864 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 47.1555 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -13.859 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.6829 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.1098 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.3793 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4985 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.229 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.5536 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.8447 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0624 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.5394 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.5169 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.3392 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2347 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6214 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0848 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9509 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.677 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3587 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.297 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.7276 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.6264 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.1958 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -178.0225 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 1.9757 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 1.8978 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -178.1041 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9523 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0715 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1925 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7837 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8954 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0807 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0696 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9544 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.9923 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.1848 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.0096 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.8134 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.9831 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.105 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.0151 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8968 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0319 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.944 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.7931 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.119 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0171 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9967 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8932 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0864 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0297 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9401 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.9425 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0273 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0054 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9644 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9744 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0559 -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 0.267140D+01 0.679002D+01 0.226491D+02 x -0.190072D+01 -0.483115D+01 -0.161150D+02 y -0.976158D+00 -0.248115D+01 -0.827621D+01 z 0.160336D+01 0.407532D+01 0.135938D+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 0.327768D+03 0.485702D+02 0.540416D+02 aniso 0.264586D+03 0.392076D+02 0.436243D+02 xx 0.474414D+03 0.703009D+02 0.782203D+02 yx 0.320087D+02 0.474319D+01 0.527751D+01 yy 0.194431D+03 0.288117D+02 0.320574D+02 zx -0.341631D+02 -0.506245D+01 -0.563274D+01 zy -0.375914D+02 -0.557047D+01 -0.619799D+01 zz 0.314459D+03 0.465980D+02 0.518473D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.90375663 -0.99898832 2.95683951 9 -1.94933844 0.55237656 7.44548577 9 -10.68387951 -0.61004322 8.35194568 8 -2.79941475 0.05141902 -0.54851601 7 -2.35868316 4.72986748 2.57619445 7 2.64944372 -2.13734904 -1.20034808 7 -3.78807056 5.26305949 0.50654187 7 -4.97282504 7.70205676 3.83175926 7 8.82252104 -2.78545834 -14.18807598 6 -2.07736846 0.11433321 2.01534389 6 -0.30276926 -2.19478785 2.45748758 6 -0.63697155 2.60402097 2.52628462 6 -4.38840971 -0.09482053 3.73878447 6 -1.55237002 -4.63675359 1.57549126 6 2.21769482 -1.85928641 1.20116029 6 -4.23750059 0.12769699 6.36041474 6 -6.79495239 -0.50972884 2.73840851 6 5.13850495 -1.67069335 -1.79961148 6 -6.30519412 -0.03140898 7.95664249 6 -8.93225502 -0.69092082 4.25709863 6 -3.11909814 6.17498701 4.52891254 6 6.63647384 -1.01839177 0.22476432 6 -8.64643405 -0.44563982 6.85058771 6 5.95634677 -1.89988070 -4.43267090 6 -5.31011323 7.05955251 1.37638319 6 8.48418035 -1.52278513 -5.14338517 6 4.18670569 -2.51117766 -6.31113854 6 9.22823617 -1.74574914 -7.63991495 6 4.91097357 -2.74001622 -8.81529836 6 7.44275612 -2.35900792 -9.50489307 6 8.19996690 -2.59306235 -12.07734644 1 0.01995363 -2.28313259 4.50238574 1 0.73885482 2.89027230 1.00988623 1 0.35797985 2.56909784 4.33172167 1 -1.85993288 -4.58013917 -0.46190530 1 -3.37442863 -4.90538649 2.51082375 1 -0.35297928 -6.25946594 2.00972363 1 -3.48699542 1.71035033 -0.95194688 1 -6.95928887 -0.70381466 0.70411626 1 -6.09406707 0.16513901 9.98233289 1 -10.79136297 -1.01472020 3.46166095 1 -2.26333928 6.04996113 6.38085756 1 8.62954545 -0.57337100 0.25339949 1 -6.70371144 7.94017797 0.17028208 1 9.89279001 -1.05361557 -3.72661448 1 2.23273004 -2.79958831 -5.76350631 1 11.18695689 -1.45230723 -8.16992583 1 3.53012779 -3.21315108 -10.25542231 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.267140D+01 0.679002D+01 0.226491D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.267140D+01 0.679002D+01 0.226491D+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 0.327768D+03 0.485702D+02 0.540416D+02 aniso 0.264586D+03 0.392076D+02 0.436243D+02 xx 0.354393D+03 0.525156D+02 0.584315D+02 yx -0.585903D+01 -0.868219D+00 -0.966024D+00 yy 0.187192D+03 0.277390D+02 0.308638D+02 zx -0.725093D+02 -0.107448D+02 -0.119552D+02 zy 0.362708D+02 0.537478D+01 0.598025D+01 zz 0.441719D+03 0.654561D+02 0.728297D+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,0.7466075175,-1.47790307 78,2.5922772224\F,-3.5560210434,-1.0041963334,1.737609215\F,-6.9572216 124,-0.9922916081,-1.4879384873\O,-0.8106267895,0.3716935615,-1.218288 3616\N,-2.2299273276,1.9987300104,0.8447457555\N,1.5941886823,-1.03234 65292,0.2030178309\N,-2.0136200004,2.780438487,-0.2476756923\N,-3.9039 131665,3.4222793286,0.8339874579\N,8.7731700625,0.6339539639,-1.723071 52\C,-1.520153263,-0.155638198,-0.1199586664\C,-0.8461042852,-1.513683 7944,0.2421227451\C,-1.405504035,0.8292705569,1.0660731089\C,-2.987122 6407,-0.3916390586,-0.4831610334\C,-0.7561257812,-2.4201007957,-0.9806 942629\C,0.5098892034,-1.3247318095,0.8569663314\C,-3.9387401865,-0.80 36252428,0.4493381476\C,-3.4453966473,-0.1925277684,-1.7872146669\C,2. 6801518034,-0.9041365129,1.0400878553\C,-5.2740806006,-1.0116757736,0. 1470332066\C,-4.7748262885,-0.3903123762,-2.1446256987\C,-3.3644927071 ,2.3874313345,1.458077724\C,2.403775274,-1.1079971495,2.3731862849\C,- 5.6689991142,-0.7974157218,-1.165866552\C,3.987105992,-0.5764670176,0. 4674168573\C,-3.0462081561,3.614439607,-0.1970938079\C,5.13675859,-0.4 734782018,1.2663694747\C,4.106739183,-0.3575741523,-0.9136992152\C,6.3 650792669,-0.1628465842,0.7104834165\C,5.3312791777,-0.0466150858,-1.4 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ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 4 hours 46 minutes 4.2 seconds. Elapsed time: 0 days 1 hours 11 minutes 34.9 seconds. File lengths (MBytes): RWF= 1793 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 13 16:30:14 2023.