Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_chloroform.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-56807.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= 56809. 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=chloroform) ---------------------------------------------------------------------- 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=7,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00823 SCF Done: E(RM06L) = -1795.28586247 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58577 -24.54824 -24.53916 -18.99438 -14.29264 Alpha occ. eigenvalues -- -14.23077 -14.20148 -14.19528 -14.19412 -10.16599 Alpha occ. eigenvalues -- -10.16277 -10.15377 -10.13909 -10.13902 -10.12442 Alpha occ. eigenvalues -- -10.12084 -10.11578 -10.11264 -10.10977 -10.10550 Alpha occ. eigenvalues -- -10.09954 -10.09829 -10.09266 -10.09145 -10.08718 Alpha occ. eigenvalues -- -10.08610 -10.08524 -10.08418 -10.08097 -10.07871 Alpha occ. eigenvalues -- -10.06024 -7.93977 -5.85114 -5.84713 -5.84321 Alpha occ. eigenvalues -- -1.21855 -1.21443 -1.05814 -1.01531 -0.94352 Alpha occ. eigenvalues -- -0.88693 -0.87030 -0.84692 -0.84329 -0.82236 Alpha occ. eigenvalues -- -0.79563 -0.77769 -0.76793 -0.74208 -0.73424 Alpha occ. eigenvalues -- -0.73382 -0.71324 -0.69770 -0.64259 -0.62806 Alpha occ. eigenvalues -- -0.60791 -0.60501 -0.60126 -0.59434 -0.57719 Alpha occ. eigenvalues -- -0.56759 -0.55663 -0.53199 -0.52632 -0.51302 Alpha occ. eigenvalues -- -0.51102 -0.50594 -0.48653 -0.48395 -0.46691 Alpha occ. eigenvalues -- -0.46416 -0.44977 -0.44408 -0.44017 -0.43321 Alpha occ. eigenvalues -- -0.42771 -0.42422 -0.41931 -0.41286 -0.41008 Alpha occ. eigenvalues -- -0.40497 -0.40272 -0.40035 -0.39696 -0.39157 Alpha occ. eigenvalues -- -0.38208 -0.37606 -0.37264 -0.36231 -0.35752 Alpha occ. eigenvalues -- -0.34714 -0.34387 -0.33994 -0.33527 -0.33209 Alpha occ. eigenvalues -- -0.33110 -0.32879 -0.32679 -0.32571 -0.31923 Alpha occ. eigenvalues -- -0.30547 -0.30026 -0.28245 -0.28021 -0.26414 Alpha occ. eigenvalues -- -0.26193 -0.26123 -0.25477 -0.25234 -0.24731 Alpha occ. eigenvalues -- -0.24396 -0.23028 -0.21299 Alpha virt. eigenvalues -- -0.08891 -0.05849 -0.04344 -0.04197 -0.03551 Alpha virt. eigenvalues -- -0.03178 -0.01345 0.00416 0.00596 0.01049 Alpha virt. eigenvalues -- 0.05701 0.06540 0.07647 0.07945 0.08895 Alpha virt. eigenvalues -- 0.10132 0.10670 0.10727 0.11303 0.11645 Alpha virt. eigenvalues -- 0.12470 0.12636 0.13334 0.13646 0.14487 Alpha virt. eigenvalues -- 0.14769 0.15017 0.15231 0.15495 0.16418 Alpha virt. eigenvalues -- 0.16896 0.17251 0.17963 0.18631 0.19180 Alpha virt. eigenvalues -- 0.19617 0.19851 0.20098 0.20998 0.21934 Alpha virt. eigenvalues -- 0.22751 0.23121 0.23794 0.24749 0.25247 Alpha virt. eigenvalues -- 0.27216 0.28385 0.28693 0.29338 0.30502 Alpha virt. eigenvalues -- 0.31509 0.31831 0.32301 0.33717 0.34761 Alpha virt. eigenvalues -- 0.36203 0.37002 0.37511 0.38273 0.39173 Alpha virt. eigenvalues -- 0.40517 0.41685 0.42800 0.43830 0.46562 Alpha virt. eigenvalues -- 0.47319 0.48527 0.49171 0.49685 0.50206 Alpha virt. eigenvalues -- 0.50456 0.50849 0.51084 0.51995 0.52587 Alpha virt. eigenvalues -- 0.52833 0.53429 0.54140 0.54356 0.55009 Alpha virt. eigenvalues -- 0.55266 0.55963 0.56456 0.56979 0.57148 Alpha virt. eigenvalues -- 0.57206 0.57624 0.57868 0.58388 0.59042 Alpha virt. eigenvalues -- 0.59380 0.59786 0.60549 0.60649 0.61621 Alpha virt. eigenvalues -- 0.62187 0.62860 0.63320 0.63829 0.64192 Alpha virt. eigenvalues -- 0.64315 0.64671 0.64868 0.65388 0.66224 Alpha virt. eigenvalues -- 0.67250 0.68527 0.69756 0.70215 0.71475 Alpha virt. eigenvalues -- 0.71593 0.71699 0.72797 0.73153 0.73414 Alpha virt. eigenvalues -- 0.74893 0.75524 0.76296 0.76639 0.76882 Alpha virt. eigenvalues -- 0.76972 0.77311 0.78538 0.78961 0.79331 Alpha virt. eigenvalues -- 0.80212 0.80451 0.80583 0.80929 0.81195 Alpha virt. eigenvalues -- 0.82075 0.82181 0.83208 0.83796 0.84393 Alpha virt. eigenvalues -- 0.84664 0.85265 0.85768 0.86040 0.86484 Alpha virt. eigenvalues -- 0.86762 0.87588 0.87877 0.88243 0.89005 Alpha virt. eigenvalues -- 0.90136 0.91743 0.91927 0.92990 0.93414 Alpha virt. eigenvalues -- 0.93826 0.95388 0.95639 0.95766 0.97461 Alpha virt. eigenvalues -- 0.98005 0.99194 0.99836 1.00632 1.01361 Alpha virt. eigenvalues -- 1.02529 1.03025 1.04686 1.06118 1.08249 Alpha virt. eigenvalues -- 1.08645 1.10447 1.10794 1.11873 1.12743 Alpha virt. eigenvalues -- 1.14013 1.14584 1.15614 1.16184 1.16944 Alpha virt. eigenvalues -- 1.17451 1.18318 1.19279 1.19950 1.20636 Alpha virt. eigenvalues -- 1.21255 1.22167 1.22926 1.23617 1.25129 Alpha virt. eigenvalues -- 1.26234 1.26899 1.28235 1.28765 1.30181 Alpha virt. eigenvalues -- 1.30511 1.30806 1.31401 1.32590 1.33133 Alpha virt. eigenvalues -- 1.33424 1.33882 1.34434 1.35365 1.35929 Alpha virt. eigenvalues -- 1.36276 1.36668 1.37287 1.38409 1.39659 Alpha virt. eigenvalues -- 1.40702 1.41207 1.41745 1.42871 1.44334 Alpha virt. eigenvalues -- 1.44753 1.45865 1.47435 1.48097 1.48457 Alpha virt. eigenvalues -- 1.49901 1.51147 1.52137 1.52886 1.54251 Alpha virt. eigenvalues -- 1.57168 1.58030 1.59114 1.60370 1.61627 Alpha virt. eigenvalues -- 1.62918 1.63820 1.64944 1.67666 1.69183 Alpha virt. eigenvalues -- 1.70659 1.71875 1.72955 1.73321 1.74230 Alpha virt. eigenvalues -- 1.74652 1.75157 1.75632 1.76987 1.78177 Alpha virt. eigenvalues -- 1.78513 1.78767 1.79014 1.79860 1.80812 Alpha virt. eigenvalues -- 1.80978 1.81250 1.82974 1.83978 1.84343 Alpha virt. eigenvalues -- 1.85461 1.85878 1.86361 1.87470 1.88461 Alpha virt. eigenvalues -- 1.89567 1.90103 1.90623 1.91261 1.91886 Alpha virt. eigenvalues -- 1.91917 1.92192 1.92703 1.93162 1.94806 Alpha virt. eigenvalues -- 1.95085 1.96520 1.96849 1.97047 1.97813 Alpha virt. eigenvalues -- 1.98842 1.99830 2.01378 2.02366 2.03408 Alpha virt. eigenvalues -- 2.04126 2.04282 2.04958 2.05226 2.06516 Alpha virt. eigenvalues -- 2.08015 2.08031 2.08881 2.09366 2.10317 Alpha virt. eigenvalues -- 2.10972 2.11398 2.13294 2.13804 2.14567 Alpha virt. eigenvalues -- 2.17767 2.18707 2.20506 2.21280 2.22438 Alpha virt. eigenvalues -- 2.23721 2.24062 2.24637 2.25686 2.26231 Alpha virt. eigenvalues -- 2.26807 2.27145 2.27868 2.28939 2.30303 Alpha virt. eigenvalues -- 2.30424 2.31014 2.31708 2.32790 2.33044 Alpha virt. eigenvalues -- 2.35117 2.35709 2.36472 2.37752 2.38366 Alpha virt. eigenvalues -- 2.39648 2.40275 2.41258 2.41651 2.42342 Alpha virt. eigenvalues -- 2.43053 2.45385 2.46591 2.47155 2.48172 Alpha virt. eigenvalues -- 2.48893 2.49265 2.49431 2.50423 2.51277 Alpha virt. eigenvalues -- 2.52253 2.53756 2.55116 2.55804 2.57231 Alpha virt. eigenvalues -- 2.57892 2.58130 2.59473 2.59997 2.60195 Alpha virt. eigenvalues -- 2.60998 2.61724 2.62062 2.62523 2.63077 Alpha virt. eigenvalues -- 2.63724 2.65986 2.66466 2.67534 2.68097 Alpha virt. eigenvalues -- 2.69883 2.70991 2.71126 2.71962 2.72672 Alpha virt. eigenvalues -- 2.74551 2.75882 2.77841 2.78473 2.78893 Alpha virt. eigenvalues -- 2.80902 2.81890 2.82137 2.83066 2.85294 Alpha virt. eigenvalues -- 2.85836 2.86371 2.87293 2.89834 2.92849 Alpha virt. eigenvalues -- 2.93168 2.95270 2.96042 2.97144 2.98191 Alpha virt. eigenvalues -- 3.00852 3.01954 3.05605 3.08610 3.09607 Alpha virt. eigenvalues -- 3.10797 3.11525 3.13226 3.15074 3.17006 Alpha virt. eigenvalues -- 3.17607 3.22862 3.23389 3.25069 3.25389 Alpha virt. eigenvalues -- 3.30937 3.31142 3.32308 3.35672 3.36889 Alpha virt. eigenvalues -- 3.40940 3.42134 3.44144 3.46777 3.47630 Alpha virt. eigenvalues -- 3.50631 3.51094 3.51676 3.52777 3.54938 Alpha virt. eigenvalues -- 3.57605 3.59009 3.62537 3.80652 3.86369 Alpha virt. eigenvalues -- 3.89723 4.03366 4.11497 4.14386 4.16187 Alpha virt. eigenvalues -- 4.17011 4.17603 4.21940 4.22979 4.23216 Alpha virt. eigenvalues -- 4.25030 4.27172 4.31244 4.36423 4.41053 Alpha virt. eigenvalues -- 4.43740 4.44937 4.49718 4.51287 4.52223 Alpha virt. eigenvalues -- 4.52721 4.57074 4.60703 4.68659 4.72817 Alpha virt. eigenvalues -- 4.73013 4.85033 4.95529 5.00409 5.36054 Alpha virt. eigenvalues -- 5.74459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.401994 -0.000058 -0.000000 0.000058 0.000083 -0.080142 2 F -0.000058 9.164285 -0.000001 0.000015 -0.001309 -0.000000 3 F -0.000000 -0.000001 9.133084 0.000000 -0.000000 -0.000000 4 O 0.000058 0.000015 0.000000 8.270875 -0.003635 0.002373 5 N 0.000083 -0.001309 -0.000000 -0.003635 6.770760 0.000006 6 N -0.080142 -0.000000 -0.000000 0.002373 0.000006 6.921662 7 N -0.000003 -0.000005 0.000000 -0.011838 0.253102 0.000002 8 N 0.000000 0.000018 -0.000000 -0.000011 -0.081983 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002987 -0.000603 0.000000 0.210286 -0.040841 -0.002730 11 C -0.065032 -0.004502 -0.000000 -0.065681 0.003466 -0.062525 12 C 0.002612 -0.000038 -0.000000 -0.044879 0.230820 -0.002132 13 C -0.000267 -0.053015 0.000066 -0.052928 -0.011593 -0.000007 14 C 0.004073 0.000080 -0.000000 -0.002413 -0.000082 -0.004775 15 C 0.269115 -0.000036 0.000000 -0.000549 0.000420 0.436530 16 C -0.000035 0.240402 0.002951 0.002607 0.000714 -0.000001 17 C 0.000003 0.003026 0.003023 -0.006041 0.000494 0.000002 18 C -0.089385 -0.000000 -0.000000 0.000246 -0.000004 0.421948 19 C -0.000001 -0.034743 -0.032403 -0.000064 -0.000008 0.000000 20 C -0.000000 -0.000027 -0.036850 0.000841 0.000005 0.000000 21 C 0.000001 0.000534 0.000000 -0.000171 0.371496 -0.000000 22 C 0.310510 0.000000 0.000000 -0.000010 -0.000002 -0.114584 23 C -0.000000 0.002386 0.258416 -0.000011 0.000022 0.000000 24 C 0.002489 0.000000 -0.000000 0.000009 -0.000000 -0.062745 25 C 0.000000 -0.000001 0.000000 0.000228 -0.114049 -0.000000 26 C 0.000244 0.000000 0.000000 0.000000 0.000000 0.004421 27 C 0.000113 -0.000000 0.000000 -0.000032 0.000000 -0.008159 28 C 0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000120 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000676 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.003841 0.010146 0.000000 0.003134 -0.000027 0.003330 33 H -0.003689 0.000192 0.000000 -0.000486 -0.035703 0.000933 34 H -0.000082 0.008138 0.000000 0.003562 -0.032511 0.000137 35 H 0.000167 -0.000002 -0.000000 0.006066 -0.000002 0.005840 36 H -0.000145 0.000008 0.000000 -0.000326 -0.000001 0.000234 37 H 0.000500 0.000000 0.000000 0.000175 0.000001 0.000044 38 H 0.000008 0.000002 0.000000 0.284290 -0.006381 -0.000027 39 H 0.000000 -0.000022 -0.000023 0.018043 0.000034 -0.000000 40 H 0.000000 -0.000691 -0.001442 0.000000 -0.000000 0.000000 41 H 0.000000 0.000001 -0.000842 0.000004 -0.000001 0.000000 42 H 0.000000 0.001644 -0.000000 0.000001 -0.042743 0.000000 43 H -0.030298 0.000000 -0.000000 -0.000000 0.000000 0.003678 44 H -0.000000 -0.000000 0.000000 0.000003 0.004646 0.000000 45 H -0.000029 0.000000 0.000000 0.000000 -0.000000 -0.000014 46 H 0.000089 -0.000000 -0.000000 0.000135 -0.000000 0.014782 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000004 7 8 9 10 11 12 1 S -0.000003 0.000000 -0.000000 -0.002987 -0.065032 0.002612 2 F -0.000005 0.000018 0.000000 -0.000603 -0.004502 -0.000038 3 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.011838 -0.000011 -0.000000 0.210286 -0.065681 -0.044879 5 N 0.253102 -0.081983 0.000000 -0.040841 0.003466 0.230820 6 N 0.000002 0.000000 -0.000000 -0.002730 -0.062525 -0.002132 7 N 6.873937 -0.064415 -0.000000 -0.000686 0.000044 -0.053978 8 N -0.064415 6.769421 0.000000 -0.000118 0.000000 0.005424 9 N -0.000000 0.000000 6.733765 -0.000000 0.000000 0.000000 10 C -0.000686 -0.000118 -0.000000 4.895529 0.345198 0.327792 11 C 0.000044 0.000000 0.000000 0.345198 5.114208 -0.051677 12 C -0.053978 0.005424 0.000000 0.327792 -0.051677 5.043216 13 C -0.000710 -0.000613 0.000000 0.297256 -0.065417 -0.069526 14 C -0.000001 -0.000000 -0.000000 -0.047082 0.345272 0.004991 15 C -0.000016 -0.000000 0.000000 -0.042569 0.333672 -0.005766 16 C 0.000034 -0.000214 0.000000 -0.049099 0.000310 -0.004098 17 C 0.000455 -0.000111 -0.000000 -0.042798 -0.002976 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-0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000167 0.000000 -0.000000 36 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000001 -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 -0.000095 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.467225 -0.000000 0.000449 -0.000006 0.000001 0.000000 44 H -0.000000 0.490650 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000449 -0.000000 0.543468 -0.000149 -0.003878 0.000017 46 H -0.000006 -0.000000 -0.000149 0.512170 0.000016 -0.003604 47 H 0.000001 -0.000000 -0.003878 0.000016 0.508140 -0.000144 48 H 0.000000 0.000000 0.000017 -0.003604 -0.000144 0.508600 Mulliken charges: 1 1 S 0.283914 2 F -0.335821 3 F -0.325979 4 O -0.613876 5 N -0.265193 6 N -0.478630 7 N -0.336879 8 N -0.509667 9 N -0.521213 10 C 0.294856 11 C -0.121291 12 C -0.107868 13 C -0.021274 14 C -0.377858 15 C 0.061219 16 C 0.382105 17 C -0.153251 18 C 0.292056 19 C -0.284072 20 C -0.218110 21 C 0.252180 22 C -0.407670 23 C 0.425896 24 C 0.066277 25 C 0.207727 26 C -0.162284 27 C -0.153101 28 C -0.138210 29 C -0.132958 30 C 0.060174 31 C 0.268408 32 H 0.138812 33 H 0.180481 34 H 0.164542 35 H 0.159749 36 H 0.131359 37 H 0.141478 38 H 0.359493 39 H 0.163583 40 H 0.193860 41 H 0.176040 42 H 0.199816 43 H 0.201179 44 H 0.179309 45 H 0.150295 46 H 0.171574 47 H 0.179623 48 H 0.179200 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.283914 2 F -0.335821 3 F -0.325979 4 O -0.254383 5 N -0.265193 6 N -0.478630 7 N -0.336879 8 N -0.509667 9 N -0.521213 10 C 0.294856 11 C 0.017521 12 C 0.237154 13 C -0.021274 14 C 0.054728 15 C 0.061219 16 C 0.382105 17 C 0.010332 18 C 0.292056 19 C -0.090212 20 C -0.042070 21 C 0.451997 22 C -0.206491 23 C 0.425896 24 C 0.066277 25 C 0.387036 26 C -0.011989 27 C 0.018473 28 C 0.041413 29 C 0.046243 30 C 0.060174 31 C 0.268408 Electronic spatial extent (au): = 17464.3779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1719 Y= -2.8137 Z= 4.7537 Tot= 7.5673 Quadrupole moment (field-independent basis, Debye-Ang): XX= -254.2040 YY= -188.4235 ZZ= -167.2697 XY= -1.1686 XZ= 26.5818 YZ= -4.7303 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9049 YY= 14.8756 ZZ= 36.0293 XY= -1.1686 XZ= 26.5818 YZ= -4.7303 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -639.7147 YYY= 23.3678 ZZZ= -40.8144 XYY= 9.6422 XXY= -113.5013 XXZ= 219.3860 XZZ= -27.6347 YZZ= 14.7317 YYZ= -38.2049 XYZ= 28.8913 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26332.0246 YYYY= -2588.4273 ZZZZ= -1999.6613 XXXY= -189.6200 XXXZ= 1828.1582 YYYX= 493.4225 YYYZ= -12.6793 ZZZX= 97.4627 ZZZY= 77.8041 XXYY= -3817.0325 XXZZ= -3488.9749 YYZZ= -787.4917 XXYZ= 35.1036 YYXZ= 70.0905 ZZXY= 41.2336 N-N= 3.104925864908D+03 E-N=-1.041219199119D+04 KE= 1.783702822194D+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 0.000932147 0.000314794 -0.001030955 2 9 -0.000221569 0.000050572 -0.001122617 3 9 -0.001839322 -0.000212603 -0.000509970 4 8 0.000962248 0.001081693 -0.001201930 5 7 -0.001526981 0.000480997 0.000603456 6 7 0.000538398 0.000323073 -0.001534069 7 7 -0.000874111 0.000969684 0.000393146 8 7 -0.000343877 0.000824022 -0.000727643 9 7 0.000902021 0.000234185 -0.000419882 10 6 -0.001008260 -0.000730181 0.001511553 11 6 -0.000394158 -0.000083690 0.000479151 12 6 0.000277812 -0.000936086 0.000714898 13 6 0.000203933 0.000124321 -0.000365064 14 6 -0.000181240 -0.000064229 0.000316179 15 6 -0.001326704 -0.000421913 0.001752034 16 6 0.000246497 -0.000274959 0.001321166 17 6 0.000438214 -0.000000302 0.000160271 18 6 0.000241050 0.000001106 0.000655174 19 6 -0.000630852 -0.000036343 -0.000004454 20 6 -0.000764462 0.000083779 -0.000672642 21 6 0.001570870 -0.003221287 0.001983995 22 6 0.000015798 -0.000191922 0.000153832 23 6 0.002770572 0.000249810 0.000875770 24 6 -0.000466048 -0.000068113 0.000152134 25 6 0.000918276 0.001302055 -0.002297842 26 6 0.000364863 -0.000153891 0.001053956 27 6 0.000346710 0.000106623 -0.000122388 28 6 0.000945992 0.000045537 0.000745610 29 6 -0.000118829 0.000274405 -0.001757149 30 6 -0.000089788 -0.000029370 0.000088893 31 6 -0.001845007 -0.000457705 0.000735145 32 1 0.000323336 0.000007830 -0.000429113 33 1 -0.000306681 0.000249538 0.000282475 34 1 0.000198492 0.000258846 -0.000299012 35 1 -0.000035352 -0.000285968 -0.000301142 36 1 0.000104350 -0.000035320 -0.000024248 37 1 -0.000115411 0.000074302 0.000014101 38 1 -0.000434405 -0.000178771 -0.000398800 39 1 -0.000460641 0.000123762 -0.000256377 40 1 0.000104088 -0.000026919 0.000133237 41 1 0.000239556 0.000044261 -0.000130173 42 1 0.000252861 0.000087983 -0.000070960 43 1 -0.000103420 -0.000024701 0.000134946 44 1 0.000062988 0.000040161 -0.000164522 45 1 0.000225459 0.000137175 -0.000363413 46 1 0.000604399 0.000128213 -0.000388980 47 1 -0.000362674 -0.000115711 0.000284282 48 1 -0.000341139 -0.000068742 0.000047940 ------------------------------------------------------------------- Cartesian Forces: Max 0.003221287 RMS 0.000755011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002684834 RMS 0.000469596 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=-3.20409539D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05572960 RMS(Int)= 0.00069516 Iteration 2 RMS(Cart)= 0.00133046 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32492 -0.00070 0.00000 -0.00232 -0.00232 3.32260 R2 3.23696 -0.00076 0.00000 -0.00255 -0.00255 3.23441 R3 2.56933 -0.00113 0.00000 -0.00214 -0.00214 2.56720 R4 2.53326 0.00192 0.00000 0.00336 0.00336 2.53662 R5 2.66157 0.00185 0.00000 0.00418 0.00418 2.66575 R6 1.84062 -0.00005 0.00000 -0.00010 -0.00010 1.84052 R7 2.57044 0.00128 0.00000 0.00215 0.00215 2.57259 R8 2.73482 0.00041 0.00000 0.00106 0.00106 2.73588 R9 2.54752 -0.00162 0.00000 -0.00303 -0.00304 2.54448 R10 2.45366 0.00181 0.00000 0.00283 0.00283 2.45649 R11 2.60112 0.00123 0.00000 0.00261 0.00261 2.60372 R12 2.51063 -0.00072 0.00000 -0.00123 -0.00123 2.50940 R13 2.49812 0.00268 0.00000 0.00454 0.00453 2.50265 R14 2.55908 0.00115 0.00000 0.00235 0.00235 2.56143 R15 2.20861 0.00102 0.00000 0.00084 0.00084 2.20945 R16 2.94636 0.00044 0.00000 0.00164 0.00164 2.94800 R17 2.92101 0.00036 0.00000 0.00129 0.00129 2.92230 R18 2.89062 0.00003 0.00000 0.00010 0.00010 2.89072 R19 2.88133 0.00016 0.00000 0.00053 0.00053 2.88185 R20 2.83537 0.00050 0.00000 0.00153 0.00153 2.83690 R21 2.07301 -0.00049 0.00000 -0.00143 -0.00143 2.07157 R22 2.06789 -0.00020 0.00000 -0.00059 -0.00059 2.06730 R23 2.06222 -0.00042 0.00000 -0.00122 -0.00122 2.06100 R24 2.63472 0.00023 0.00000 0.00049 0.00049 2.63521 R25 2.63883 0.00044 0.00000 0.00097 0.00097 2.63980 R26 2.06107 0.00006 0.00000 0.00018 0.00018 2.06125 R27 2.06581 -0.00008 0.00000 -0.00023 -0.00023 2.06558 R28 2.06417 -0.00010 0.00000 -0.00030 -0.00030 2.06387 R29 2.61679 0.00004 0.00000 0.00007 0.00007 2.61687 R30 2.62763 0.00014 0.00000 0.00030 0.00030 2.62794 R31 2.05035 -0.00010 0.00000 -0.00028 -0.00028 2.05007 R32 2.60143 -0.00013 0.00000 -0.00037 -0.00037 2.60106 R33 2.76647 0.00014 0.00000 0.00037 0.00037 2.76685 R34 2.62262 -0.00002 0.00000 -0.00006 -0.00006 2.62256 R35 2.04614 0.00004 0.00000 0.00010 0.00010 2.04624 R36 2.62102 0.00006 0.00000 0.00012 0.00012 2.62114 R37 2.04798 0.00005 0.00000 0.00014 0.00014 2.04812 R38 2.04432 -0.00019 0.00000 -0.00053 -0.00053 2.04379 R39 2.04242 0.00004 0.00000 0.00012 0.00012 2.04253 R40 2.65166 0.00079 0.00000 0.00175 0.00175 2.65341 R41 2.65154 0.00103 0.00000 0.00228 0.00228 2.65382 R42 2.04258 0.00014 0.00000 0.00038 0.00038 2.04296 R43 2.61468 -0.00030 0.00000 -0.00062 -0.00062 2.61406 R44 2.05293 -0.00039 0.00000 -0.00112 -0.00112 2.05181 R45 2.61685 -0.00041 0.00000 -0.00086 -0.00086 2.61599 R46 2.05003 -0.00029 0.00000 -0.00081 -0.00081 2.04922 R47 2.65306 0.00075 0.00000 0.00168 0.00168 2.65474 R48 2.05059 -0.00014 0.00000 -0.00040 -0.00040 2.05019 R49 2.65105 0.00051 0.00000 0.00112 0.00112 2.65217 R50 2.05085 -0.00008 0.00000 -0.00023 -0.00023 2.05061 R51 2.69286 -0.00101 0.00000 -0.00243 -0.00243 2.69044 A1 1.55446 0.00081 0.00000 0.00239 0.00239 1.55686 A2 1.86644 0.00009 0.00000 0.00054 0.00054 1.86698 A3 2.08936 0.00008 0.00000 0.00083 0.00083 2.09019 A4 1.91009 0.00040 0.00000 0.00130 0.00130 1.91139 A5 2.27120 -0.00046 0.00000 -0.00133 -0.00133 2.26987 A6 1.95438 -0.00060 0.00000 -0.00138 -0.00138 1.95299 A7 1.77775 0.00121 0.00000 0.00412 0.00412 1.78187 A8 1.78303 0.00098 0.00000 0.00546 0.00545 1.78849 A9 1.86407 0.00042 0.00000 0.00415 0.00415 1.86822 A10 1.89874 0.00009 0.00000 0.00144 0.00144 1.90018 A11 1.93457 -0.00038 0.00000 -0.00331 -0.00331 1.93126 A12 1.92265 -0.00032 0.00000 -0.00120 -0.00120 1.92144 A13 1.91144 -0.00002 0.00000 -0.00089 -0.00089 1.91055 A14 1.93125 0.00021 0.00000 -0.00006 -0.00006 1.93119 A15 1.93435 0.00023 0.00000 0.00288 0.00287 1.93722 A16 1.95511 0.00010 0.00000 0.00329 0.00328 1.95839 A17 1.85004 -0.00007 0.00000 -0.00176 -0.00176 1.84828 A18 1.92763 -0.00001 0.00000 0.00194 0.00192 1.92955 A19 1.91384 -0.00028 0.00000 -0.00564 -0.00563 1.90821 A20 1.88025 0.00001 0.00000 -0.00125 -0.00125 1.87900 A21 1.93493 -0.00011 0.00000 -0.00038 -0.00038 1.93455 A22 1.90249 -0.00031 0.00000 -0.00326 -0.00326 1.89924 A23 1.87705 0.00010 0.00000 0.00045 0.00045 1.87750 A24 1.89147 0.00043 0.00000 0.00360 0.00360 1.89507 A25 1.95675 0.00000 0.00000 0.00060 0.00059 1.95735 A26 1.90036 -0.00013 0.00000 -0.00121 -0.00122 1.89914 A27 2.14449 -0.00040 0.00000 -0.00166 -0.00166 2.14283 A28 2.10963 0.00035 0.00000 0.00135 0.00135 2.11098 A29 2.02905 0.00005 0.00000 0.00031 0.00031 2.02937 A30 1.91858 0.00062 0.00000 0.00446 0.00446 1.92304 A31 1.93313 0.00001 0.00000 -0.00024 -0.00024 1.93289 A32 1.92900 -0.00017 0.00000 -0.00137 -0.00137 1.92763 A33 1.89695 -0.00026 0.00000 -0.00108 -0.00108 1.89587 A34 1.89319 -0.00017 0.00000 -0.00052 -0.00052 1.89268 A35 1.89210 -0.00004 0.00000 -0.00133 -0.00134 1.89076 A36 1.98677 -0.00036 0.00000 -0.00094 -0.00094 1.98583 A37 2.11238 -0.00007 0.00000 -0.00050 -0.00051 2.11187 A38 2.18395 0.00043 0.00000 0.00153 0.00152 2.18547 A39 2.07782 -0.00010 0.00000 -0.00039 -0.00039 2.07743 A40 2.04442 0.00011 0.00000 0.00043 0.00043 2.04485 A41 2.16089 -0.00001 0.00000 -0.00001 -0.00002 2.16087 A42 2.13331 0.00000 0.00000 0.00016 0.00016 2.13347 A43 2.05037 0.00052 0.00000 0.00319 0.00319 2.05355 A44 2.09949 -0.00052 0.00000 -0.00333 -0.00333 2.09616 A45 1.99978 0.00018 0.00000 0.00081 0.00081 2.00059 A46 2.07754 0.00095 0.00000 0.00377 0.00377 2.08131 A47 2.20586 -0.00114 0.00000 -0.00457 -0.00457 2.20128 A48 2.04720 -0.00024 0.00000 -0.00113 -0.00113 2.04607 A49 2.11374 -0.00005 0.00000 -0.00051 -0.00051 2.11322 A50 2.12225 0.00029 0.00000 0.00165 0.00165 2.12389 A51 2.06881 -0.00036 0.00000 -0.00156 -0.00155 2.06726 A52 2.12407 -0.00009 0.00000 -0.00093 -0.00093 2.12314 A53 2.09030 0.00045 0.00000 0.00249 0.00249 2.09279 A54 1.93424 -0.00102 0.00000 -0.00425 -0.00426 1.92998 A55 2.13482 0.00037 0.00000 0.00125 0.00125 2.13607 A56 2.21410 0.00065 0.00000 0.00300 0.00300 2.21711 A57 1.92935 -0.00003 0.00000 -0.00086 -0.00086 1.92848 A58 2.10619 -0.00016 0.00000 -0.00062 -0.00062 2.10557 A59 2.24762 0.00018 0.00000 0.00149 0.00149 2.24910 A60 2.06979 -0.00019 0.00000 -0.00077 -0.00077 2.06901 A61 2.08630 -0.00037 0.00000 -0.00146 -0.00146 2.08484 A62 2.12710 0.00056 0.00000 0.00223 0.00223 2.12933 A63 2.12517 -0.00095 0.00000 -0.00385 -0.00385 2.12132 A64 2.08778 0.00086 0.00000 0.00341 0.00341 2.09118 A65 2.07024 0.00009 0.00000 0.00045 0.00045 2.07068 A66 2.01936 -0.00156 0.00000 -0.00650 -0.00650 2.01286 A67 2.11424 0.00066 0.00000 0.00249 0.00249 2.11673 A68 2.14954 0.00090 0.00000 0.00401 0.00401 2.15355 A69 2.11170 -0.00012 0.00000 -0.00042 -0.00042 2.11128 A70 2.09509 0.00028 0.00000 0.00159 0.00159 2.09668 A71 2.07639 -0.00016 0.00000 -0.00117 -0.00117 2.07522 A72 2.10872 0.00028 0.00000 0.00132 0.00132 2.11004 A73 2.06811 0.00055 0.00000 0.00362 0.00362 2.07173 A74 2.10635 -0.00082 0.00000 -0.00494 -0.00494 2.10141 A75 2.09453 -0.00042 0.00000 -0.00180 -0.00180 2.09273 A76 2.10318 -0.00025 0.00000 -0.00199 -0.00199 2.10118 A77 2.08548 0.00068 0.00000 0.00379 0.00379 2.08927 A78 2.09701 -0.00077 0.00000 -0.00342 -0.00342 2.09359 A79 2.10167 0.00003 0.00000 -0.00048 -0.00048 2.10118 A80 2.08451 0.00074 0.00000 0.00390 0.00390 2.08841 A81 2.08418 0.00094 0.00000 0.00387 0.00387 2.08805 A82 2.09782 -0.00031 0.00000 -0.00129 -0.00129 2.09654 A83 2.10118 -0.00063 0.00000 -0.00258 -0.00258 2.09860 A84 3.14085 0.00002 0.00000 0.00115 0.00115 3.14200 A85 3.14167 0.00001 0.00000 0.00081 0.00081 3.14248 D1 0.00732 -0.00003 0.00000 -0.00075 -0.00075 0.00657 D2 -3.12159 -0.00012 0.00000 -0.00786 -0.00786 -3.12944 D3 -0.00706 0.00002 0.00000 0.00100 0.00100 -0.00606 D4 -3.14120 0.00001 0.00000 0.00062 0.00062 -3.14057 D5 -2.84751 -0.00033 0.00000 -0.02305 -0.02306 -2.87056 D6 -0.77262 -0.00042 0.00000 -0.02140 -0.02140 -0.79401 D7 1.35462 -0.00034 0.00000 -0.02263 -0.02263 1.33199 D8 3.00670 -0.00004 0.00000 0.00009 0.00008 3.00677 D9 0.01779 -0.00006 0.00000 -0.00464 -0.00466 0.01313 D10 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0.00010 0.00000 -0.01962 -0.01962 -2.95039 D47 1.25449 -0.00002 0.00000 -0.02087 -0.02087 1.23362 D48 -3.03950 -0.00009 0.00000 -0.04395 -0.04395 -3.08345 D49 0.09834 -0.00010 0.00000 -0.04466 -0.04466 0.05368 D50 1.19135 -0.00036 0.00000 -0.04651 -0.04651 1.14485 D51 -1.95399 -0.00037 0.00000 -0.04721 -0.04722 -2.00121 D52 -0.93140 -0.00009 0.00000 -0.04438 -0.04438 -0.97578 D53 2.20643 -0.00010 0.00000 -0.04509 -0.04508 2.16135 D54 1.11959 0.00016 0.00000 0.00702 0.00702 1.12661 D55 -0.97699 0.00008 0.00000 0.00562 0.00562 -0.97137 D56 -3.07430 0.00023 0.00000 0.00835 0.00835 -3.06595 D57 -1.05764 -0.00014 0.00000 -0.00069 -0.00069 -1.05833 D58 3.12897 -0.00022 0.00000 -0.00209 -0.00209 3.12688 D59 1.03165 -0.00006 0.00000 0.00064 0.00064 1.03229 D60 -3.12712 0.00003 0.00000 0.00315 0.00315 -3.12396 D61 1.05949 -0.00005 0.00000 0.00176 0.00176 1.06125 D62 -1.03782 0.00011 0.00000 0.00449 0.00449 -1.03334 D63 1.79260 -0.00009 0.00000 -0.00044 -0.00044 1.79217 D64 -1.33480 -0.00019 0.00000 -0.00838 -0.00838 -1.34318 D65 -2.32525 0.00028 0.00000 0.00712 0.00713 -2.31812 D66 0.83053 0.00017 0.00000 -0.00082 -0.00081 0.82972 D67 -0.23540 -0.00007 0.00000 0.00064 0.00064 -0.23476 D68 2.92038 -0.00017 0.00000 -0.00730 -0.00731 2.91308 D69 0.00340 -0.00009 0.00000 -0.00397 -0.00397 -0.00057 D70 3.13311 -0.00002 0.00000 -0.00108 -0.00108 3.13202 D71 -3.13460 -0.00008 0.00000 -0.00330 -0.00330 -3.13789 D72 -0.00489 -0.00001 0.00000 -0.00041 -0.00041 -0.00530 D73 -3.13650 0.00003 0.00000 0.00134 0.00134 -3.13516 D74 0.01285 -0.00006 0.00000 -0.00261 -0.00261 0.01024 D75 0.00158 0.00002 0.00000 0.00067 0.00067 0.00225 D76 -3.13226 -0.00007 0.00000 -0.00327 -0.00328 -3.13553 D77 3.13445 0.00007 0.00000 0.00318 0.00318 3.13763 D78 -0.00463 0.00005 0.00000 0.00209 0.00209 -0.00254 D79 0.00453 0.00001 0.00000 0.00035 0.00035 0.00488 D80 -3.13454 -0.00002 0.00000 -0.00074 -0.00074 -3.13528 D81 0.00182 -0.00002 0.00000 -0.00088 -0.00088 0.00094 D82 -3.14084 -0.00002 0.00000 -0.00078 -0.00078 3.14156 D83 3.13544 0.00007 0.00000 0.00320 0.00320 3.13863 D84 -0.00722 0.00007 0.00000 0.00330 0.00330 -0.00393 D85 0.00583 -0.00001 0.00000 -0.00110 -0.00110 0.00472 D86 3.13919 -0.00000 0.00000 -0.00070 -0.00070 3.13849 D87 -3.13707 0.00004 0.00000 0.00176 0.00176 -3.13531 D88 -0.00370 0.00004 0.00000 0.00216 0.00216 -0.00154 D89 -3.08497 -0.00002 0.00000 -0.00243 -0.00243 -3.08739 D90 0.05736 -0.00005 0.00000 -0.00381 -0.00381 0.05356 D91 0.05798 -0.00007 0.00000 -0.00541 -0.00541 0.05257 D92 -3.08288 -0.00009 0.00000 -0.00678 -0.00678 -3.08966 D93 3.14042 0.00002 0.00000 0.00095 0.00095 3.14137 D94 -0.00078 -0.00001 0.00000 -0.00054 -0.00054 -0.00132 D95 -0.00370 0.00005 0.00000 0.00204 0.00204 -0.00166 D96 3.13828 0.00001 0.00000 0.00055 0.00055 3.13883 D97 3.13974 -0.00002 0.00000 -0.00070 -0.00070 3.13904 D98 -0.00224 0.00002 0.00000 0.00081 0.00080 -0.00144 D99 -0.00081 -0.00002 0.00000 -0.00079 -0.00080 -0.00160 D100 3.14039 0.00002 0.00000 0.00071 0.00071 3.14110 D101 -3.13976 -0.00002 0.00000 -0.00098 -0.00098 -3.14074 D102 0.00718 -0.00003 0.00000 -0.00166 -0.00166 0.00553 D103 0.00110 0.00001 0.00000 0.00038 0.00038 0.00149 D104 -3.13514 -0.00001 0.00000 -0.00029 -0.00029 -3.13544 D105 3.14024 0.00002 0.00000 0.00119 0.00119 3.14143 D106 0.00098 -0.00001 0.00000 -0.00023 -0.00023 0.00074 D107 -0.00064 -0.00000 0.00000 -0.00015 -0.00015 -0.00078 D108 -3.13990 -0.00003 0.00000 -0.00156 -0.00157 -3.14147 D109 -0.00087 -0.00001 0.00000 -0.00034 -0.00034 -0.00121 D110 -3.14016 -0.00000 0.00000 -0.00022 -0.00022 -3.14038 D111 3.13543 0.00001 0.00000 0.00033 0.00033 3.13576 D112 -0.00386 0.00001 0.00000 0.00045 0.00045 -0.00340 D113 -0.00005 -0.00000 0.00000 -0.00013 -0.00013 -0.00018 D114 -3.14095 -0.00001 0.00000 -0.00051 -0.00051 -3.14147 D115 3.13916 0.00003 0.00000 0.00134 0.00133 3.14049 D116 -0.00174 0.00002 0.00000 0.00095 0.00095 -0.00080 D117 0.00016 0.00000 0.00000 0.00007 0.00007 0.00022 D118 -3.14064 0.00001 0.00000 0.00051 0.00051 -3.14013 D119 3.13947 -0.00000 0.00000 -0.00006 -0.00006 3.13941 D120 -0.00133 0.00001 0.00000 0.00038 0.00038 -0.00095 D121 0.00030 0.00000 0.00000 0.00017 0.00017 0.00047 D122 3.14110 -0.00001 0.00000 -0.00027 -0.00027 3.14082 D123 3.14121 0.00001 0.00000 0.00055 0.00055 -3.14143 D124 -0.00118 0.00000 0.00000 0.00011 0.00011 -0.00107 Item Value Threshold Converged? Maximum Force 0.002685 0.000002 NO RMS Force 0.000470 0.000001 NO Maximum Displacement 0.277738 0.000006 NO RMS Displacement 0.055731 0.000004 NO Predicted change in Energy=-1.659679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765913 -1.453910 2.614525 2 9 0 -3.563591 -1.104677 1.709850 3 9 0 -6.932944 -1.035336 -1.548457 4 8 0 -0.807934 0.388764 -1.181623 5 7 0 -2.245171 2.012294 0.855246 6 7 0 1.592334 -1.023330 0.215353 7 7 0 -1.986669 2.797579 -0.226325 8 7 0 -3.899241 3.454993 0.798627 9 7 0 8.765887 0.613115 -1.763455 10 6 0 -1.526692 -0.147689 -0.092794 11 6 0 -0.849057 -1.502700 0.279233 12 6 0 -1.438144 0.835071 1.097894 13 6 0 -2.985641 -0.396567 -0.479480 14 6 0 -0.773689 -2.426534 -0.931761 15 6 0 0.512868 -1.309753 0.880566 16 6 0 -3.938328 -0.860325 0.427121 17 6 0 -3.434276 -0.160053 -1.781087 18 6 0 2.686641 -0.894202 1.042537 19 6 0 -5.266254 -1.082472 0.103245 20 6 0 -4.755781 -0.369890 -2.159882 21 6 0 -3.391269 2.412298 1.437883 22 6 0 2.421830 -1.090742 2.378867 23 6 0 -5.651711 -0.828689 -1.205569 24 6 0 3.990627 -0.573416 0.459049 25 6 0 -3.010149 3.643436 -0.206983 26 6 0 5.149097 -0.493989 1.248485 27 6 0 4.099183 -0.338200 -0.921191 28 6 0 6.374989 -0.189002 0.684843 29 6 0 5.320822 -0.033009 -1.496346 30 6 0 6.471798 0.044763 -0.697014 31 6 0 7.731475 0.357264 -1.282274 32 1 0 -1.488738 -1.958352 1.044026 33 1 0 -0.395078 1.141365 1.220206 34 1 0 -1.784033 0.384943 2.029145 35 1 0 -0.125429 -1.994259 -1.695090 36 1 0 -1.766031 -2.581105 -1.363201 37 1 0 -0.368520 -3.399323 -0.644854 38 1 0 -1.059818 1.326800 -1.254034 39 1 0 -2.710312 0.195777 -2.506455 40 1 0 -5.970529 -1.438181 0.844851 41 1 0 -5.093540 -0.183182 -3.172663 42 1 0 -3.798527 1.922445 2.311890 43 1 0 3.101361 -1.048283 3.218331 44 1 0 -3.104725 4.427105 -0.945676 45 1 0 5.093912 -0.677010 2.317294 46 1 0 3.205093 -0.399174 -1.531776 47 1 0 7.264348 -0.131184 1.303503 48 1 0 5.395238 0.147345 -2.563800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436779 0.000000 3 F 8.762307 4.687634 0.000000 4 O 4.503685 4.264344 6.299078 0.000000 5 N 4.916936 3.490571 6.086136 2.974951 0.000000 6 N 2.573790 5.368771 8.705834 3.115579 4.934665 7 N 5.807090 4.632823 6.395694 2.846823 1.361356 8 N 7.011311 4.661928 5.905524 4.783234 2.195572 9 N 9.350876 12.924035 15.786606 9.594108 11.404328 10 C 3.780454 2.883454 5.668724 1.410654 2.465871 11 C 2.839736 3.094153 6.369660 2.390278 3.825717 12 C 3.521004 2.941876 6.379219 2.406772 1.447766 13 C 4.976444 2.372469 4.139075 2.419124 2.851736 14 C 3.986542 4.063123 6.344460 2.826571 5.006180 15 C 1.758245 4.165007 7.836809 2.980285 4.317802 16 C 5.221777 1.358502 3.591833 3.734655 3.361846 17 C 6.215871 3.618794 3.613989 2.749224 3.617086 18 C 2.544330 6.289277 9.963413 4.336466 5.727614 19 C 6.544580 2.341096 2.346956 4.867447 4.389764 20 C 7.379645 4.115343 2.357265 4.137396 4.590094 21 C 5.797777 3.531681 5.774762 4.198824 1.346481 22 C 1.711574 6.022711 10.145874 5.029652 5.807852 23 C 7.494660 3.596677 1.342324 4.994492 4.891080 24 C 3.977452 7.675477 11.116108 5.161761 6.762251 25 C 6.942801 5.150254 6.251303 4.048773 2.091446 26 C 4.690396 8.746241 12.413367 6.493912 7.817371 27 C 4.985658 8.138057 11.071915 4.967504 6.995096 28 C 6.065096 10.033168 13.520540 7.443916 8.898421 29 C 6.298048 9.505837 12.294802 6.151307 8.182756 30 C 6.765311 10.383797 13.475113 7.303949 9.070073 31 C 8.184402 11.775762 14.732799 8.540060 10.336419 32 H 2.793632 2.340320 6.100190 3.305444 4.046462 33 H 3.166619 3.914579 7.426118 2.550616 2.077151 34 H 3.197854 2.342593 6.428664 3.355863 2.058873 35 H 4.433875 4.919952 6.876285 2.531454 5.200960 36 H 4.848052 3.854180 5.396361 3.125867 5.123514 37 H 3.961707 4.584595 7.035382 3.851079 5.920956 38 H 5.102096 4.578817 6.337191 0.973961 2.514761 39 H 6.405470 4.494051 4.501558 2.326257 3.849302 40 H 6.965031 2.579302 2.610833 5.839240 5.077813 41 H 8.333035 5.198925 2.597618 4.760019 5.399756 42 H 5.685550 3.095337 5.785786 4.847727 2.131384 43 H 2.446105 6.833760 11.108992 6.058653 6.598235 44 H 7.889437 6.153290 6.697527 4.651787 3.132645 45 H 4.407209 8.689318 12.637947 6.943348 7.951860 46 H 4.924822 7.537967 10.157991 4.104611 6.420157 47 H 6.760032 10.879203 14.509110 8.462146 9.758400 48 H 7.128093 10.004612 12.426332 6.359877 8.575766 6 7 8 9 10 6 N 0.000000 7 N 5.253921 0.000000 8 N 7.110062 2.267300 0.000000 9 N 7.619284 11.079356 13.230495 0.000000 10 C 3.254232 2.983959 4.404877 10.455005 0.000000 11 C 2.488829 4.476846 5.843981 10.054671 1.560016 12 C 3.662831 2.430200 3.607015 10.599944 1.546414 13 C 4.672631 3.356277 4.159656 11.864504 1.529705 14 C 2.980422 5.409280 6.881546 10.046625 2.542442 15 C 1.299921 4.933870 6.494323 8.876970 2.541187 16 C 5.537114 4.197168 4.331456 12.975620 2.567907 17 C 5.477027 3.641488 4.465386 12.224650 2.547422 18 C 1.377830 6.089260 7.896128 6.863149 4.427012 19 C 6.859759 5.091079 4.789663 14.256948 3.859608 20 C 6.809353 4.630279 4.910822 13.563147 3.840473 21 C 6.175307 2.211544 1.324347 12.699687 3.517549 22 C 2.318060 6.429691 7.944609 7.765888 4.752819 23 C 7.384653 5.247978 5.043599 14.500248 4.326409 24 C 2.452268 6.896478 8.865292 5.399119 5.561168 25 C 6.568099 1.327915 1.355451 12.258893 4.072630 26 C 3.741407 7.995539 9.882776 4.835145 6.818000 27 C 2.836446 6.881391 9.017809 4.836583 5.689728 28 C 4.877531 8.925650 10.901901 3.514818 7.939962 29 C 4.220458 7.938804 10.121394 3.515295 6.990819 30 C 5.077638 8.907593 11.019304 2.592907 8.023588 31 C 6.468228 10.075341 12.214730 1.169189 9.347914 32 H 3.324751 4.947788 5.930856 10.938543 2.138294 33 H 3.105711 2.714528 4.220162 9.649070 2.160135 34 H 4.083250 3.308930 3.926002 11.213237 2.202850 35 H 2.746489 5.346325 7.081993 9.265990 2.817927 36 H 4.024563 5.501946 6.757112 11.012926 2.755491 37 H 3.198475 6.418346 7.844188 10.039338 3.495605 38 H 3.836159 2.019513 4.099384 9.864752 1.934055 39 H 5.235191 3.534406 4.791619 11.507796 2.710108 40 H 7.600347 5.912716 5.313711 15.105398 4.721465 41 H 7.542241 5.217134 5.516685 13.953626 4.712669 42 H 6.491105 3.239015 2.156110 13.273555 3.902460 43 H 3.360902 7.248749 8.668500 7.724331 5.761380 44 H 7.288182 2.103062 2.149152 12.495067 4.913892 45 H 4.098676 8.287183 10.012822 5.639179 7.065487 46 H 2.458255 6.235208 8.411714 5.656928 4.952141 47 H 5.843949 9.823408 11.736323 3.494972 8.901253 48 H 4.853478 8.184137 10.422754 3.495535 7.355681 11 12 13 14 15 11 C 0.000000 12 C 2.546056 0.000000 13 C 2.522730 2.529780 0.000000 14 C 1.525010 3.898598 3.036125 0.000000 15 C 1.501223 2.907567 3.863055 2.487359 0.000000 16 C 3.158814 3.094386 1.394492 3.783452 4.496748 17 C 3.568049 3.641888 1.396923 3.596806 4.897566 18 C 3.667979 4.472952 5.893977 4.268463 2.219056 19 C 4.440629 4.395535 2.451781 4.802175 5.835592 20 C 4.742892 4.803306 2.440872 4.647055 6.155187 21 C 4.809628 2.533365 3.424987 5.990095 5.422781 22 C 3.908565 4.499894 6.155710 4.791236 2.436598 23 C 5.071924 5.082145 2.796760 5.140349 6.525751 24 C 4.931374 5.644777 7.041337 5.297839 3.579759 25 C 5.602628 3.472869 4.049257 6.509346 6.174827 26 C 6.159124 6.721668 8.316809 6.600575 4.721807 27 C 5.223233 6.009597 7.098820 5.301521 4.129395 28 C 7.353718 7.890778 9.435047 7.663129 5.971503 29 C 6.586355 7.291588 8.376366 6.571968 5.513275 30 C 7.546033 8.149445 9.470229 7.658948 6.311285 31 C 8.917584 9.485536 10.773547 8.956014 7.717843 32 H 1.096229 2.794400 2.645933 2.152725 2.110409 33 H 2.842993 1.093967 3.459073 4.183803 2.635849 34 H 2.738534 1.090634 2.889259 4.206205 3.076846 35 H 2.159449 4.186775 3.494444 1.090767 2.740433 36 H 2.168268 4.223122 2.653416 1.093058 3.441541 37 H 2.163800 4.702271 3.986630 1.092152 2.733139 38 H 3.225120 2.432384 2.697911 3.777995 3.739153 39 H 3.756215 3.875364 2.129626 3.620316 4.911967 40 H 5.153015 5.076832 3.427589 5.580353 6.484768 41 H 5.627819 5.712829 3.426661 5.358673 7.009253 42 H 4.956075 2.868375 3.718917 6.211645 5.575295 43 H 4.944754 5.352604 7.151932 5.842846 3.497686 44 H 6.461504 4.456050 4.847611 7.239219 7.023794 45 H 6.336746 6.814769 8.554518 6.931517 4.842574 46 H 4.575331 5.477058 6.279532 4.505653 3.727817 47 H 8.292016 8.758383 10.407292 8.653038 6.866613 48 H 7.056678 7.783063 8.653286 6.880702 6.150149 16 17 18 19 20 16 C 0.000000 17 C 2.370787 0.000000 18 C 6.653578 6.780667 0.000000 19 C 1.384786 2.785266 8.010384 0.000000 20 C 2.757053 1.390645 8.119115 2.426953 0.000000 21 C 3.468570 4.120753 6.930385 4.184525 4.748303 22 C 6.656877 7.243299 1.376420 8.017803 8.522791 23 C 2.366931 2.386486 8.636342 1.387797 1.387047 24 C 7.934208 7.766483 1.464151 9.277692 9.132353 25 C 4.641925 4.138142 7.389511 5.245995 4.792477 26 C 9.131820 9.108464 2.503253 10.494638 10.475637 27 C 8.166525 7.584468 2.482064 9.450652 8.941238 28 C 10.338355 10.114510 3.772156 11.689956 11.489961 29 C 9.492946 8.760648 3.758521 10.758542 10.104043 30 C 10.509690 9.967320 4.270258 11.819176 11.330068 31 C 11.857017 11.188852 5.693967 13.150416 12.539159 32 H 2.754401 3.873017 4.308852 3.990221 4.843739 33 H 4.146127 4.465218 3.697579 5.470047 5.720544 34 H 2.959419 4.187862 4.753581 4.241257 5.191244 35 H 4.508634 3.784201 4.075839 5.522087 4.928971 36 H 3.299274 2.969707 5.334745 4.080187 3.802995 37 H 4.509897 4.602473 4.296153 5.469484 5.542637 38 H 3.986931 2.850714 4.923722 5.033975 4.166469 39 H 3.351006 1.084849 6.550611 3.870051 2.150357 40 H 2.153662 3.868041 8.676497 1.082825 3.412518 41 H 3.840766 2.165681 8.877199 3.401489 1.083820 42 H 3.363883 4.606727 7.183464 4.007725 5.115455 43 H 7.575183 8.276332 2.220319 8.928712 9.545683 44 H 5.525974 4.674242 8.112288 6.010648 5.216459 45 H 9.229719 9.475968 2.732605 10.601861 10.823857 46 H 7.421482 6.648350 2.672252 8.654704 7.985667 47 H 11.260534 11.134454 4.648193 12.623848 12.511415 48 H 9.852739 8.869468 4.628929 11.058616 10.172210 21 22 23 24 25 21 C 0.000000 22 C 6.851924 0.000000 23 C 4.754097 8.837360 0.000000 24 C 8.022779 2.532676 9.788300 0.000000 25 C 2.089626 7.655420 5.289133 8.199774 0.000000 26 C 9.023316 3.011953 11.081150 1.404126 9.263367 27 C 8.320897 3.777594 9.767364 1.404342 8.179616 28 C 10.134773 4.394350 12.191160 2.425683 10.176627 29 C 9.512610 4.953809 11.005187 2.425908 9.196944 30 C 10.365476 5.210821 12.165567 2.806214 10.153713 31 C 11.633479 6.610068 13.435849 4.229931 11.284398 32 H 4.783025 4.222214 4.864891 5.681873 5.937991 33 H 3.261873 3.776211 6.115366 4.770140 3.890479 34 H 2.653859 4.470932 5.186060 6.060556 4.137802 35 H 6.316564 4.888967 5.669037 4.858089 6.505357 36 H 5.951600 5.810545 4.265480 6.363216 6.452099 37 H 6.873845 4.717890 5.902091 5.310980 7.534613 38 H 3.722954 5.582504 5.072866 5.661490 3.204202 39 H 4.575420 7.201416 3.375450 7.368071 4.154976 40 H 4.672308 8.538479 2.162718 10.006063 5.974365 41 H 5.558001 9.387435 2.144223 9.791001 5.270558 42 H 1.081528 6.912064 4.834827 8.386492 3.150884 43 H 7.569667 1.080863 9.809964 2.937674 8.431818 44 H 3.134152 8.487758 5.846200 8.793320 1.081087 45 H 9.072788 2.704623 11.309377 2.163572 9.524391 46 H 7.761136 4.047825 8.873211 2.147279 7.531733 47 H 10.955798 5.052438 13.175983 3.409680 11.049642 48 H 9.916965 5.899489 11.172848 3.410285 9.403604 26 27 28 29 30 26 C 0.000000 27 C 2.415385 0.000000 28 C 1.383300 2.789426 0.000000 29 C 2.788564 1.384321 2.427589 0.000000 30 C 2.413453 2.413756 1.404830 1.403469 0.000000 31 C 3.714572 3.715857 2.451124 2.451406 1.423718 32 H 6.800516 6.140996 8.068321 7.518679 8.391294 33 H 5.780403 5.193561 6.920281 6.436638 7.213338 34 H 7.032087 6.621151 8.288920 7.942463 8.700943 35 H 6.223831 4.603129 7.153913 5.792033 6.976903 36 H 7.680882 6.294977 8.728851 7.532197 8.671840 37 H 6.516885 5.422841 7.586116 6.665261 7.658615 38 H 6.937471 5.431233 7.831554 6.528426 7.660230 39 H 8.737601 7.011948 9.637175 8.097640 9.359916 40 H 11.166939 10.282411 12.409588 11.616812 12.624895 41 H 11.160410 9.465691 12.099898 10.549479 11.829532 42 H 9.328985 8.828202 10.516934 10.074174 10.865485 43 H 2.894954 4.316887 4.227714 5.308952 5.280580 44 H 9.856830 8.637419 10.669208 9.549120 10.534540 45 H 1.085770 3.404713 2.131715 3.874285 3.391988 46 H 3.393817 1.084402 3.873733 2.147473 3.400774 47 H 2.146844 3.874324 1.084916 3.409705 2.158972 48 H 3.873682 2.147947 3.409797 1.085137 2.157404 31 32 33 34 35 31 C 0.000000 32 H 9.787036 0.000000 33 H 8.539208 3.291713 0.000000 34 H 10.075274 2.559040 1.776444 0.000000 35 H 8.211639 3.059846 4.289965 4.720328 0.000000 36 H 9.941991 2.501891 4.733951 4.506193 1.773728 37 H 8.951433 2.486685 4.908870 4.845061 1.770958 38 H 8.844638 4.032031 2.568682 3.491539 3.478081 39 H 10.514543 4.328791 4.488034 4.633082 3.483704 40 H 13.981888 4.516271 6.154723 4.717318 6.397321 41 H 12.974847 5.824628 6.567135 6.191479 5.490477 42 H 12.178207 4.690755 3.658596 2.549911 6.699858 43 H 6.608250 5.159925 4.583900 5.228323 5.953885 44 H 11.580161 6.880726 4.778004 5.189688 7.118408 45 H 4.580759 6.826004 5.885499 6.965407 6.713859 46 H 4.595931 5.576544 4.786219 6.179512 3.696396 47 H 2.672645 8.945523 7.764864 9.092091 8.189714 48 H 2.672897 8.052297 6.988171 8.526050 5.984889 36 37 38 39 40 36 H 0.000000 37 H 1.771593 0.000000 38 H 3.972704 4.815104 0.000000 39 H 3.147979 4.676996 2.360488 0.000000 40 H 4.884627 6.119462 6.013778 4.952786 0.000000 41 H 4.482912 6.249735 4.715092 2.503441 4.299366 42 H 6.157864 6.987739 4.535541 5.232785 4.261878 43 H 6.857950 5.700145 6.554271 8.252055 9.385341 44 H 7.147128 8.296402 3.726744 4.527221 6.769077 45 H 8.014390 6.784060 7.391754 9.216086 11.187910 46 H 5.431511 4.749551 4.609294 6.024615 9.535194 47 H 9.729397 8.528628 8.829407 10.682534 13.307162 48 H 7.756910 7.034352 6.691364 8.105898 11.971360 41 42 43 44 45 41 H 0.000000 42 H 6.015899 0.000000 43 H 10.428307 7.566724 0.000000 44 H 5.492686 4.167304 9.264682 0.000000 45 H 11.583077 9.264592 2.218101 10.193950 0.000000 46 H 8.462060 8.319517 4.795375 7.965568 4.296530 47 H 13.143673 11.296965 4.673125 11.547920 2.456927 48 H 10.511633 10.556924 6.334385 9.653188 4.959379 46 47 48 46 H 0.000000 47 H 4.958646 0.000000 48 H 2.482034 4.304321 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893416 0.0608897 0.0595212 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.4423453557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-56809.chk" B after Tr= 0.007545 -0.005661 -0.008587 Rot= 1.000000 0.000634 0.000123 -0.000395 Ang= 0.09 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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1634 1470. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2640 2159. Error on total polarization charges = 0.00822 SCF Done: E(RM06L) = -1795.28590038 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000084259 0.000042279 -0.000363765 2 9 -0.000240153 0.000600155 -0.000327834 3 9 -0.000668567 -0.000145691 -0.000172523 4 8 0.000624371 -0.000833114 0.000214836 5 7 -0.000282730 0.000575932 -0.000347009 6 7 0.000581924 0.000170953 -0.000449183 7 7 0.000263469 -0.000255211 -0.000450985 8 7 -0.001012478 0.000894785 0.000285789 9 7 0.000138193 0.000053730 -0.000038364 10 6 -0.000275163 -0.000652332 0.000140663 11 6 -0.000138634 0.000426833 0.000010434 12 6 0.000613063 -0.000418680 -0.000488012 13 6 -0.000052424 0.000304209 -0.000123978 14 6 0.000136039 0.000247887 0.000119697 15 6 -0.000360447 0.000136760 0.000655915 16 6 0.000210723 -0.000125623 0.000817593 17 6 0.000227274 0.000411247 0.000460328 18 6 -0.000131706 -0.000099911 -0.000251450 19 6 -0.000330549 -0.000064117 -0.000207321 20 6 -0.000451307 -0.000014222 -0.000106467 21 6 0.000484532 -0.000089486 -0.001089994 22 6 -0.000144031 -0.000098213 0.000167332 23 6 0.001057287 0.000242444 0.000327942 24 6 -0.000250493 -0.000024180 -0.000251716 25 6 -0.000051780 -0.001018655 0.001301894 26 6 -0.000104496 0.000002605 0.000044920 27 6 -0.000167509 -0.000179133 0.000691586 28 6 0.000193259 0.000059199 -0.000199507 29 6 0.000229542 0.000079464 -0.000229589 30 6 0.000007779 -0.000008974 0.000202314 31 6 -0.000097830 -0.000043855 -0.000031997 32 1 0.000338951 0.000006510 -0.000341518 33 1 -0.000017699 0.000026743 0.000077543 34 1 -0.000423751 -0.000360676 0.000142105 35 1 0.000046591 -0.000036863 -0.000280444 36 1 0.000104301 -0.000039577 0.000023966 37 1 0.000085658 -0.000002848 -0.000050995 38 1 0.000230223 0.000294291 0.000256790 39 1 -0.000311706 -0.000287881 -0.000255257 40 1 0.000045528 -0.000025512 -0.000024319 41 1 0.000092450 0.000008377 0.000045170 42 1 -0.000071660 0.000306423 0.000011320 43 1 -0.000120707 0.000022221 0.000016047 44 1 -0.000021759 -0.000118077 0.000147853 45 1 0.000040541 0.000033921 -0.000061579 46 1 -0.000033170 0.000015045 -0.000095425 47 1 -0.000051724 -0.000007357 -0.000027544 48 1 -0.000023482 -0.000011829 0.000104741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301894 RMS 0.000346993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001425027 RMS 0.000300981 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= -3.79D-05 DEPred=-1.66D-04 R= 2.28D-01 Trust test= 2.28D-01 RLast= 1.89D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00228 0.00258 0.00437 0.00569 0.00760 Eigenvalues --- 0.01079 0.01229 0.01254 0.01396 0.01629 Eigenvalues --- 0.01674 0.01697 0.01758 0.01759 0.01801 Eigenvalues --- 0.01953 0.02044 0.02046 0.02121 0.02129 Eigenvalues --- 0.02148 0.02160 0.02171 0.02173 0.02187 Eigenvalues --- 0.02201 0.02208 0.02215 0.02230 0.02236 Eigenvalues --- 0.02254 0.02258 0.02271 0.02323 0.02342 Eigenvalues --- 0.02448 0.02494 0.02521 0.03827 0.04448 Eigenvalues --- 0.04871 0.04945 0.05392 0.05629 0.05695 Eigenvalues --- 0.05772 0.06417 0.07005 0.09274 0.12576 Eigenvalues --- 0.14647 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 0.16020 0.16797 Eigenvalues --- 0.16881 0.17747 0.18285 0.21894 0.21983 Eigenvalues --- 0.22347 0.22520 0.23298 0.23625 0.23857 Eigenvalues --- 0.23884 0.24073 0.24570 0.24669 0.24731 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26296 0.27373 0.28615 0.29078 Eigenvalues --- 0.29473 0.29910 0.32362 0.33286 0.33984 Eigenvalues --- 0.34320 0.34446 0.34547 0.34714 0.34798 Eigenvalues --- 0.35208 0.35363 0.35377 0.35394 0.35428 Eigenvalues --- 0.35549 0.35662 0.35768 0.35896 0.35911 Eigenvalues --- 0.36489 0.38539 0.41388 0.41582 0.42239 Eigenvalues --- 0.42767 0.43037 0.43924 0.44995 0.45143 Eigenvalues --- 0.46654 0.46699 0.46851 0.47049 0.47179 Eigenvalues --- 0.47587 0.48002 0.48397 0.48558 0.50593 Eigenvalues --- 0.52539 0.52594 0.54351 0.55689 0.57594 Eigenvalues --- 0.60220 0.64296 1.22055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.06334688D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41778 0.58222 Iteration 1 RMS(Cart)= 0.03943138 RMS(Int)= 0.00039204 Iteration 2 RMS(Cart)= 0.00070191 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32260 -0.00038 0.00135 -0.00287 -0.00152 3.32108 R2 3.23441 -0.00027 0.00149 -0.00284 -0.00135 3.23306 R3 2.56720 -0.00048 0.00124 -0.00250 -0.00126 2.56594 R4 2.53662 0.00070 -0.00196 0.00382 0.00186 2.53849 R5 2.66575 -0.00013 -0.00243 0.00370 0.00127 2.66702 R6 1.84052 0.00020 0.00006 0.00013 0.00019 1.84071 R7 2.57259 -0.00058 -0.00125 0.00139 0.00013 2.57272 R8 2.73588 0.00066 -0.00062 0.00196 0.00134 2.73722 R9 2.54448 0.00015 0.00177 -0.00265 -0.00088 2.54360 R10 2.45649 0.00048 -0.00165 0.00305 0.00140 2.45789 R11 2.60372 -0.00018 -0.00152 0.00222 0.00070 2.60442 R12 2.50940 0.00024 0.00072 -0.00091 -0.00019 2.50920 R13 2.50265 -0.00023 -0.00264 0.00398 0.00134 2.50399 R14 2.56143 -0.00034 -0.00137 0.00181 0.00044 2.56187 R15 2.20945 0.00015 -0.00049 0.00084 0.00036 2.20981 R16 2.94800 -0.00064 -0.00096 0.00016 -0.00079 2.94721 R17 2.92230 -0.00066 -0.00075 -0.00015 -0.00090 2.92140 R18 2.89072 0.00015 -0.00006 0.00037 0.00032 2.89104 R19 2.88185 0.00006 -0.00031 0.00060 0.00029 2.88214 R20 2.83690 -0.00021 -0.00089 0.00105 0.00016 2.83706 R21 2.07157 -0.00044 0.00083 -0.00206 -0.00123 2.07035 R22 2.06730 -0.00000 0.00034 -0.00055 -0.00020 2.06709 R23 2.06100 0.00040 0.00071 -0.00047 0.00024 2.06124 R24 2.63521 0.00026 -0.00029 0.00080 0.00051 2.63572 R25 2.63980 0.00003 -0.00057 0.00096 0.00039 2.64020 R26 2.06125 0.00021 -0.00011 0.00051 0.00040 2.06165 R27 2.06558 -0.00010 0.00014 -0.00038 -0.00025 2.06533 R28 2.06387 0.00002 0.00017 -0.00024 -0.00006 2.06380 R29 2.61687 0.00010 -0.00004 0.00019 0.00015 2.61702 R30 2.62794 0.00018 -0.00018 0.00049 0.00032 2.62825 R31 2.05007 -0.00013 0.00016 -0.00047 -0.00031 2.04976 R32 2.60106 0.00019 0.00022 -0.00015 0.00007 2.60113 R33 2.76685 -0.00016 -0.00022 0.00010 -0.00012 2.76673 R34 2.62256 -0.00026 0.00004 -0.00038 -0.00035 2.62221 R35 2.04624 -0.00004 -0.00006 0.00003 -0.00002 2.04622 R36 2.62114 -0.00019 -0.00007 -0.00014 -0.00021 2.62093 R37 2.04812 -0.00007 -0.00008 0.00002 -0.00007 2.04806 R38 2.04379 -0.00011 0.00031 -0.00066 -0.00035 2.04344 R39 2.04253 -0.00006 -0.00007 0.00001 -0.00006 2.04248 R40 2.65341 0.00008 -0.00102 0.00172 0.00070 2.65411 R41 2.65382 -0.00043 -0.00133 0.00156 0.00023 2.65405 R42 2.04296 -0.00018 -0.00022 0.00007 -0.00015 2.04280 R43 2.61406 0.00020 0.00036 -0.00033 0.00003 2.61409 R44 2.05181 -0.00007 0.00065 -0.00115 -0.00050 2.05131 R45 2.61599 0.00026 0.00050 -0.00049 0.00001 2.61600 R46 2.04922 0.00008 0.00047 -0.00062 -0.00015 2.04907 R47 2.65474 -0.00017 -0.00098 0.00135 0.00037 2.65511 R48 2.05019 -0.00006 0.00023 -0.00046 -0.00023 2.04996 R49 2.65217 -0.00003 -0.00065 0.00100 0.00035 2.65252 R50 2.05061 -0.00011 0.00014 -0.00039 -0.00025 2.05036 R51 2.69044 0.00007 0.00141 -0.00216 -0.00075 2.68969 A1 1.55686 0.00001 -0.00139 0.00218 0.00079 1.55765 A2 1.86698 -0.00005 -0.00032 0.00032 0.00000 1.86698 A3 2.09019 0.00044 -0.00048 0.00177 0.00129 2.09148 A4 1.91139 -0.00013 -0.00075 0.00082 0.00007 1.91145 A5 2.26987 -0.00032 0.00078 -0.00201 -0.00123 2.26864 A6 1.95299 -0.00031 0.00080 -0.00190 -0.00110 1.95189 A7 1.78187 -0.00063 -0.00240 0.00228 -0.00012 1.78176 A8 1.78849 -0.00119 -0.00318 0.00212 -0.00105 1.78744 A9 1.86822 -0.00116 -0.00242 -0.00034 -0.00276 1.86546 A10 1.90018 0.00049 -0.00084 0.00189 0.00105 1.90123 A11 1.93126 0.00073 0.00193 0.00130 0.00322 1.93449 A12 1.92144 0.00034 0.00070 -0.00129 -0.00058 1.92086 A13 1.91055 0.00104 0.00052 0.00351 0.00403 1.91458 A14 1.93119 -0.00143 0.00003 -0.00493 -0.00489 1.92630 A15 1.93722 0.00011 -0.00167 0.00278 0.00112 1.93833 A16 1.95839 -0.00027 -0.00191 0.00142 -0.00048 1.95791 A17 1.84828 0.00016 0.00102 0.00008 0.00110 1.84938 A18 1.92955 0.00002 -0.00112 0.00111 0.00000 1.92955 A19 1.90821 0.00000 0.00328 -0.00419 -0.00092 1.90729 A20 1.87900 -0.00002 0.00073 -0.00161 -0.00088 1.87812 A21 1.93455 -0.00005 0.00022 -0.00072 -0.00050 1.93405 A22 1.89924 0.00020 0.00190 -0.00073 0.00117 1.90040 A23 1.87750 -0.00013 -0.00026 -0.00177 -0.00204 1.87546 A24 1.89507 0.00010 -0.00210 0.00492 0.00282 1.89789 A25 1.95735 -0.00020 -0.00035 -0.00162 -0.00197 1.95538 A26 1.89914 0.00010 0.00071 -0.00014 0.00057 1.89972 A27 2.14283 -0.00081 0.00097 -0.00344 -0.00249 2.14034 A28 2.11098 0.00090 -0.00079 0.00325 0.00245 2.11343 A29 2.02937 -0.00010 -0.00018 0.00016 -0.00003 2.02934 A30 1.92304 0.00025 -0.00260 0.00508 0.00248 1.92552 A31 1.93289 0.00002 0.00014 -0.00018 -0.00004 1.93285 A32 1.92763 -0.00000 0.00080 -0.00131 -0.00051 1.92712 A33 1.89587 -0.00013 0.00063 -0.00140 -0.00077 1.89509 A34 1.89268 -0.00012 0.00030 -0.00090 -0.00060 1.89208 A35 1.89076 -0.00003 0.00078 -0.00141 -0.00064 1.89012 A36 1.98583 0.00018 0.00055 -0.00042 0.00013 1.98596 A37 2.11187 -0.00027 0.00030 -0.00111 -0.00081 2.11106 A38 2.18547 0.00009 -0.00088 0.00157 0.00069 2.18616 A39 2.07743 -0.00003 0.00023 -0.00047 -0.00025 2.07717 A40 2.04485 0.00001 -0.00025 0.00037 0.00011 2.04497 A41 2.16087 0.00002 0.00001 0.00007 0.00008 2.16095 A42 2.13347 -0.00004 -0.00009 0.00009 -0.00000 2.13346 A43 2.05355 0.00043 -0.00186 0.00442 0.00256 2.05612 A44 2.09616 -0.00039 0.00194 -0.00451 -0.00257 2.09358 A45 2.00059 0.00009 -0.00047 0.00095 0.00048 2.00107 A46 2.08131 -0.00015 -0.00219 0.00316 0.00096 2.08228 A47 2.20128 0.00006 0.00266 -0.00411 -0.00144 2.19984 A48 2.04607 -0.00005 0.00066 -0.00121 -0.00055 2.04552 A49 2.11322 0.00001 0.00030 -0.00046 -0.00016 2.11306 A50 2.12389 0.00004 -0.00096 0.00167 0.00071 2.12460 A51 2.06726 0.00001 0.00091 -0.00145 -0.00055 2.06671 A52 2.12314 -0.00008 0.00054 -0.00113 -0.00059 2.12255 A53 2.09279 0.00007 -0.00145 0.00258 0.00113 2.09392 A54 1.92998 0.00080 0.00248 -0.00199 0.00049 1.93046 A55 2.13607 -0.00014 -0.00073 0.00109 0.00035 2.13643 A56 2.21711 -0.00066 -0.00175 0.00086 -0.00089 2.21621 A57 1.92848 0.00003 0.00050 -0.00081 -0.00031 1.92817 A58 2.10557 -0.00011 0.00036 -0.00092 -0.00055 2.10502 A59 2.24910 0.00008 -0.00087 0.00173 0.00087 2.24997 A60 2.06901 -0.00010 0.00045 -0.00091 -0.00046 2.06855 A61 2.08484 -0.00005 0.00085 -0.00144 -0.00059 2.08425 A62 2.12933 0.00016 -0.00130 0.00235 0.00105 2.13038 A63 2.12132 0.00023 0.00224 -0.00303 -0.00079 2.12053 A64 2.09118 -0.00013 -0.00198 0.00288 0.00090 2.09209 A65 2.07068 -0.00010 -0.00026 0.00015 -0.00011 2.07057 A66 2.01286 0.00114 0.00378 -0.00321 0.00057 2.01343 A67 2.11673 -0.00053 -0.00145 0.00106 -0.00039 2.11634 A68 2.15355 -0.00061 -0.00234 0.00216 -0.00017 2.15338 A69 2.11128 0.00005 0.00024 -0.00025 -0.00001 2.11127 A70 2.09668 0.00001 -0.00092 0.00155 0.00063 2.09731 A71 2.07522 -0.00007 0.00068 -0.00130 -0.00062 2.07460 A72 2.11004 0.00011 -0.00077 0.00146 0.00070 2.11074 A73 2.07173 0.00001 -0.00211 0.00346 0.00135 2.07308 A74 2.10141 -0.00012 0.00287 -0.00492 -0.00205 2.09936 A75 2.09273 0.00001 0.00105 -0.00162 -0.00057 2.09216 A76 2.10118 -0.00001 0.00116 -0.00190 -0.00074 2.10045 A77 2.08927 0.00000 -0.00221 0.00351 0.00131 2.09058 A78 2.09359 0.00002 0.00199 -0.00314 -0.00115 2.09244 A79 2.10118 -0.00002 0.00028 -0.00052 -0.00024 2.10095 A80 2.08841 0.00001 -0.00227 0.00366 0.00139 2.08980 A81 2.08805 -0.00009 -0.00225 0.00340 0.00115 2.08919 A82 2.09654 0.00008 0.00075 -0.00101 -0.00026 2.09628 A83 2.09860 0.00000 0.00150 -0.00239 -0.00089 2.09772 A84 3.14200 -0.00005 -0.00067 -0.00046 -0.00113 3.14087 A85 3.14248 -0.00004 -0.00047 -0.00043 -0.00090 3.14158 D1 0.00657 0.00003 0.00043 0.00029 0.00072 0.00730 D2 -3.12944 0.00001 0.00457 -0.00705 -0.00248 -3.13192 D3 -0.00606 -0.00003 -0.00058 -0.00017 -0.00075 -0.00681 D4 -3.14057 -0.00004 -0.00036 -0.00075 -0.00111 3.14150 D5 -2.87056 0.00055 0.01342 -0.01045 0.00298 -2.86759 D6 -0.79401 0.00057 0.01246 -0.01115 0.00131 -0.79270 D7 1.33199 -0.00042 0.01318 -0.01521 -0.00203 1.32996 D8 3.00677 0.00004 -0.00005 0.00219 0.00215 3.00892 D9 0.01313 0.00011 0.00271 -0.00125 0.00147 0.01460 D10 -1.03978 -0.00008 0.00442 -0.00397 0.00045 -1.03933 D11 1.04301 0.00014 0.00317 0.00119 0.00435 1.04736 D12 3.09777 0.00029 0.00488 -0.00034 0.00453 3.10230 D13 1.91928 -0.00012 0.00083 0.00066 0.00148 1.92077 D14 -2.28112 0.00010 -0.00043 0.00581 0.00539 -2.27573 D15 -0.22636 0.00024 0.00129 0.00428 0.00557 -0.22079 D16 -0.01954 -0.00016 -0.00310 0.00103 -0.00207 -0.02160 D17 3.12957 0.00007 -0.00348 0.00674 0.00326 3.13283 D18 -2.99316 -0.00017 0.00020 -0.00334 -0.00314 -2.99629 D19 0.15595 0.00006 -0.00018 0.00237 0.00219 0.15814 D20 -0.00507 -0.00001 -0.00016 -0.00031 -0.00047 -0.00554 D21 3.13067 0.00001 -0.00449 0.00738 0.00289 3.13356 D22 0.00024 -0.00001 -0.00032 0.00019 -0.00013 0.00011 D23 3.14039 0.00003 0.00122 -0.00098 0.00025 3.14063 D24 -0.00297 -0.00005 -0.00166 0.00120 -0.00046 -0.00343 D25 3.12911 -0.00004 -0.00151 0.00146 -0.00005 3.12906 D26 0.01633 0.00011 0.00189 -0.00025 0.00164 0.01797 D27 -3.13320 -0.00013 0.00230 -0.00629 -0.00398 -3.13719 D28 -0.00820 -0.00003 -0.00009 -0.00062 -0.00071 -0.00892 D29 -3.14006 -0.00005 -0.00024 -0.00089 -0.00113 -3.14119 D30 -0.95892 -0.00001 0.02615 -0.01202 0.01413 -0.94479 D31 1.20973 -0.00010 0.02203 -0.00741 0.01462 1.22435 D32 -3.02808 -0.00017 0.02251 -0.00853 0.01398 -3.01410 D33 -3.02166 -0.00011 0.02816 -0.01338 0.01478 -3.00688 D34 -0.85301 -0.00020 0.02405 -0.00877 0.01528 -0.83774 D35 1.19237 -0.00027 0.02453 -0.00989 0.01463 1.20700 D36 1.13503 0.00076 0.02733 -0.00871 0.01862 1.15366 D37 -2.97951 0.00068 0.02321 -0.00409 0.01912 -2.96039 D38 -0.93413 0.00061 0.02369 -0.00522 0.01847 -0.91565 D39 1.26094 0.00075 0.01444 0.01154 0.02598 1.28692 D40 -0.82434 0.00047 0.01329 0.00978 0.02307 -0.80127 D41 -2.92351 0.00041 0.01402 0.00768 0.02171 -2.90181 D42 -2.97929 -0.00017 0.01143 0.01150 0.02293 -2.95637 D43 1.21860 -0.00045 0.01029 0.00974 0.02002 1.23862 D44 -0.88056 -0.00051 0.01101 0.00764 0.01866 -0.86191 D45 -0.86511 0.00042 0.01257 0.01183 0.02439 -0.84071 D46 -2.95039 0.00014 0.01142 0.01006 0.02149 -2.92891 D47 1.23362 0.00008 0.01215 0.00797 0.02012 1.25375 D48 -3.08345 0.00031 0.02559 0.01769 0.04329 -3.04016 D49 0.05368 0.00009 0.02600 0.00832 0.03433 0.08801 D50 1.14485 0.00066 0.02708 0.01518 0.04225 1.18710 D51 -2.00121 0.00044 0.02749 0.00581 0.03330 -1.96791 D52 -0.97578 0.00047 0.02584 0.01766 0.04349 -0.93228 D53 2.16135 0.00025 0.02625 0.00829 0.03454 2.19589 D54 1.12661 -0.00021 -0.00409 -0.00003 -0.00411 1.12249 D55 -0.97137 -0.00022 -0.00327 -0.00147 -0.00475 -0.97611 D56 -3.06595 -0.00020 -0.00486 0.00127 -0.00360 -3.06955 D57 -1.05833 0.00005 0.00040 -0.00472 -0.00431 -1.06264 D58 3.12688 0.00003 0.00122 -0.00616 -0.00495 3.12193 D59 1.03229 0.00005 -0.00037 -0.00342 -0.00379 1.02850 D60 -3.12396 0.00005 -0.00184 -0.00084 -0.00267 -3.12664 D61 1.06125 0.00004 -0.00102 -0.00228 -0.00331 1.05794 D62 -1.03334 0.00006 -0.00261 0.00046 -0.00215 -1.03549 D63 1.79217 -0.00000 0.00025 -0.00178 -0.00152 1.79064 D64 -1.34318 -0.00002 0.00488 -0.00999 -0.00511 -1.34829 D65 -2.31812 -0.00004 -0.00415 0.00374 -0.00041 -2.31853 D66 0.82972 -0.00006 0.00047 -0.00447 -0.00400 0.82572 D67 -0.23476 -0.00003 -0.00037 -0.00169 -0.00206 -0.23682 D68 2.91308 -0.00005 0.00425 -0.00990 -0.00565 2.90743 D69 -0.00057 0.00021 0.00231 -0.00013 0.00219 0.00162 D70 3.13202 -0.00007 0.00063 -0.00450 -0.00385 3.12817 D71 -3.13789 0.00042 0.00192 0.00883 0.01074 -3.12715 D72 -0.00530 0.00014 0.00024 0.00446 0.00470 -0.00060 D73 -3.13516 0.00007 -0.00078 0.00458 0.00381 -3.13134 D74 0.01024 0.00024 0.00152 0.00556 0.00710 0.01734 D75 0.00225 -0.00013 -0.00039 -0.00421 -0.00461 -0.00235 D76 -3.13553 0.00004 0.00191 -0.00323 -0.00132 -3.13685 D77 3.13763 -0.00033 -0.00185 -0.00585 -0.00770 3.12993 D78 -0.00254 -0.00027 -0.00122 -0.00499 -0.00620 -0.00874 D79 0.00488 -0.00005 -0.00020 -0.00156 -0.00176 0.00312 D80 -3.13528 0.00001 0.00043 -0.00069 -0.00026 -3.13555 D81 0.00094 0.00005 0.00051 0.00116 0.00168 0.00262 D82 3.14156 0.00009 0.00045 0.00189 0.00234 -3.13928 D83 3.13863 -0.00012 -0.00186 0.00018 -0.00167 3.13697 D84 -0.00393 -0.00009 -0.00192 0.00091 -0.00100 -0.00493 D85 0.00472 0.00003 0.00064 0.00003 0.00067 0.00539 D86 3.13849 0.00004 0.00041 0.00065 0.00106 3.13955 D87 -3.13531 -0.00001 -0.00102 0.00128 0.00026 -3.13505 D88 -0.00154 0.00000 -0.00126 0.00190 0.00065 -0.00089 D89 -3.08739 -0.00008 0.00141 -0.00545 -0.00404 -3.09143 D90 0.05356 -0.00007 0.00222 -0.00628 -0.00406 0.04950 D91 0.05257 -0.00004 0.00315 -0.00676 -0.00361 0.04896 D92 -3.08966 -0.00002 0.00395 -0.00759 -0.00364 -3.09330 D93 3.14137 -0.00001 -0.00055 0.00064 0.00009 3.14146 D94 -0.00132 -0.00004 0.00031 -0.00182 -0.00151 -0.00283 D95 -0.00166 -0.00008 -0.00119 -0.00023 -0.00142 -0.00308 D96 3.13883 -0.00011 -0.00032 -0.00269 -0.00302 3.13581 D97 3.13904 0.00001 0.00041 -0.00048 -0.00008 3.13896 D98 -0.00144 0.00004 -0.00047 0.00200 0.00154 0.00010 D99 -0.00160 -0.00002 0.00046 -0.00119 -0.00073 -0.00233 D100 3.14110 0.00001 -0.00041 0.00129 0.00088 -3.14120 D101 -3.14074 0.00001 0.00057 -0.00053 0.00004 -3.14070 D102 0.00553 0.00000 0.00096 -0.00147 -0.00051 0.00502 D103 0.00149 -0.00000 -0.00022 0.00028 0.00006 0.00154 D104 -3.13544 -0.00001 0.00017 -0.00066 -0.00049 -3.13592 D105 3.14143 -0.00001 -0.00069 0.00068 -0.00002 3.14142 D106 0.00074 -0.00001 0.00014 -0.00046 -0.00032 0.00042 D107 -0.00078 -0.00000 0.00008 -0.00012 -0.00004 -0.00082 D108 -3.14147 0.00001 0.00091 -0.00126 -0.00034 3.14137 D109 -0.00121 0.00000 0.00020 -0.00023 -0.00003 -0.00124 D110 -3.14038 -0.00000 0.00013 -0.00030 -0.00017 -3.14055 D111 3.13576 0.00002 -0.00019 0.00071 0.00051 3.13628 D112 -0.00340 0.00001 -0.00026 0.00063 0.00037 -0.00303 D113 -0.00018 0.00000 0.00007 -0.00009 -0.00002 -0.00019 D114 -3.14147 0.00001 0.00030 -0.00033 -0.00003 -3.14150 D115 3.14049 -0.00001 -0.00078 0.00107 0.00030 3.14079 D116 -0.00080 -0.00000 -0.00055 0.00083 0.00028 -0.00051 D117 0.00022 -0.00000 -0.00004 0.00001 -0.00003 0.00020 D118 -3.14013 -0.00001 -0.00030 0.00029 -0.00001 -3.14014 D119 3.13941 0.00000 0.00004 0.00008 0.00011 3.13952 D120 -0.00095 0.00000 -0.00022 0.00035 0.00013 -0.00082 D121 0.00047 0.00000 -0.00010 0.00014 0.00005 0.00052 D122 3.14082 0.00000 0.00016 -0.00013 0.00003 3.14085 D123 -3.14143 -0.00000 -0.00032 0.00038 0.00006 -3.14136 D124 -0.00107 0.00000 -0.00006 0.00011 0.00005 -0.00103 Item Value Threshold Converged? Maximum Force 0.001425 0.000002 NO RMS Force 0.000301 0.000001 NO Maximum Displacement 0.217094 0.000006 NO RMS Displacement 0.039534 0.000004 NO Predicted change in Energy=-1.048470D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760302 -1.460792 2.592157 2 9 0 -3.559409 -0.992437 1.734625 3 9 0 -6.955219 -0.997254 -1.496715 4 8 0 -0.808677 0.381381 -1.214083 5 7 0 -2.253126 1.997831 0.846611 6 7 0 1.599976 -1.023349 0.198866 7 7 0 -2.034662 2.787765 -0.240477 8 7 0 -3.930848 3.414907 0.833848 9 7 0 8.790853 0.614448 -1.720242 10 6 0 -1.521613 -0.150071 -0.118126 11 6 0 -0.842466 -1.504922 0.249950 12 6 0 -1.420938 0.833560 1.070261 13 6 0 -2.986599 -0.391129 -0.487199 14 6 0 -0.759379 -2.423999 -0.964347 15 6 0 0.516335 -1.310973 0.858195 16 6 0 -3.939656 -0.800248 0.445362 17 6 0 -3.443692 -0.193474 -1.792563 18 6 0 2.689587 -0.897566 1.033347 19 6 0 -5.274320 -1.010711 0.141662 20 6 0 -4.772302 -0.393826 -2.151744 21 6 0 -3.390420 2.378360 1.457772 22 6 0 2.417016 -1.097572 2.367639 23 6 0 -5.666473 -0.800697 -1.172712 24 6 0 3.997850 -0.575897 0.460167 25 6 0 -3.070164 3.617609 -0.193775 26 6 0 5.149655 -0.495563 1.259856 27 6 0 4.118425 -0.340753 -0.919211 28 6 0 6.380199 -0.189760 0.706857 29 6 0 5.344469 -0.034729 -1.484477 30 6 0 6.488090 0.043819 -0.674409 31 6 0 7.752048 0.357104 -1.248962 32 1 0 -1.482886 -1.966348 1.009716 33 1 0 -0.380733 1.156192 1.172285 34 1 0 -1.741827 0.377172 2.007545 35 1 0 -0.112534 -1.987227 -1.726618 36 1 0 -1.749963 -2.583292 -1.397776 37 1 0 -0.349511 -3.395404 -0.679561 38 1 0 -1.056412 1.320672 -1.285870 39 1 0 -2.722272 0.120605 -2.539189 40 1 0 -5.978081 -1.323299 0.902905 41 1 0 -5.115511 -0.239482 -3.168099 42 1 0 -3.766249 1.883633 2.342813 43 1 0 3.090905 -1.057365 3.211711 44 1 0 -3.195491 4.400102 -0.929010 45 1 0 5.085897 -0.677873 2.328043 46 1 0 3.230715 -0.402373 -1.538833 47 1 0 7.263535 -0.131290 1.333815 48 1 0 5.427178 0.145334 -2.551233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428840 0.000000 3 F 8.744313 4.687548 0.000000 4 O 4.510295 4.260138 6.305592 0.000000 5 N 4.908131 3.381811 6.047429 2.990954 0.000000 6 N 2.573762 5.383192 8.721641 3.125908 4.938977 7 N 5.821158 4.529437 6.333749 2.870824 1.361426 8 N 6.990778 4.513761 5.834853 4.810847 2.196137 9 N 9.348431 12.924672 15.829918 9.615690 11.422432 10 C 3.777666 2.880083 5.669418 1.411326 2.465626 11 C 2.838441 3.138261 6.377642 2.388027 3.822989 12 C 3.512553 2.889412 6.369420 2.407811 1.448476 13 C 4.966476 2.371958 4.139620 2.422494 2.832695 14 C 3.985715 4.144151 6.380238 2.816906 5.006339 15 C 1.757439 4.181062 7.840161 2.985641 4.314885 16 C 5.209094 1.357838 3.592227 3.735376 3.291600 17 C 6.205274 3.618396 3.614472 2.758333 3.631048 18 C 2.543473 6.288938 9.971631 4.350230 5.731370 19 C 6.528718 2.340680 2.347314 4.870106 4.321561 20 C 7.365645 4.115011 2.357607 4.146140 4.588726 21 C 5.766664 3.386366 5.729883 4.218072 1.346016 22 C 1.710859 6.010775 10.138150 5.041938 5.805624 23 C 7.477527 3.595705 1.343308 4.999720 4.853902 24 C 3.976196 7.675279 11.134480 5.179015 6.771123 25 C 6.944353 5.021016 6.171569 4.077808 2.091323 26 C 4.687549 8.736137 12.424908 6.510847 7.822336 27 C 4.986100 8.149643 11.108109 4.988463 7.013114 28 C 6.062436 10.024790 13.540353 7.462986 8.907266 29 C 6.298190 9.516243 12.337298 6.173125 8.202971 30 C 6.763273 10.384098 13.508611 7.324480 9.085181 31 C 8.181898 11.775912 14.771573 8.560831 10.353111 32 H 2.791343 2.405399 6.096538 3.303282 4.041607 33 H 3.188511 3.877733 7.415171 2.545235 2.078527 34 H 3.159198 2.292143 6.430268 3.354053 2.058089 35 H 4.437431 4.985053 6.917748 2.521431 5.204261 36 H 4.845721 3.951816 5.442425 3.115934 5.126123 37 H 3.959615 4.680384 7.074902 3.841960 5.919454 38 H 5.106475 4.553993 6.341384 0.974060 2.537350 39 H 6.399989 4.495014 4.500466 2.342169 3.899708 40 H 6.948258 2.578993 2.611375 5.840404 4.990829 41 H 8.318493 5.198567 2.598512 4.769955 5.414492 42 H 5.633561 2.946940 5.762900 4.863692 2.131010 43 H 2.445059 6.812685 11.094931 6.071605 6.594436 44 H 7.899177 6.025517 6.602219 4.682763 3.132377 45 H 4.403804 8.671356 12.638008 6.958066 7.950804 46 H 4.928314 7.561051 10.203377 4.127520 6.443899 47 H 6.755963 10.864545 14.523593 8.480284 9.764085 48 H 7.128383 10.021070 12.479634 6.381973 8.600242 6 7 8 9 10 6 N 0.000000 7 N 5.284714 0.000000 8 N 7.119784 2.267818 0.000000 9 N 7.620634 11.140233 13.274321 0.000000 10 C 3.256902 2.984806 4.406783 10.464139 0.000000 11 C 2.489988 4.482076 5.838129 10.058539 1.559597 12 C 3.651487 2.431791 3.608170 10.588465 1.545940 13 C 4.680497 3.327524 4.137956 11.884442 1.529872 14 C 2.980175 5.414131 6.883643 10.050396 2.543195 15 C 1.300661 4.951193 6.489373 8.878245 2.540497 16 C 5.549600 4.119856 4.233028 12.990653 2.566551 17 C 5.485714 3.644464 4.489518 12.261405 2.549512 18 C 1.378199 6.125588 7.903631 6.862498 4.429317 19 C 6.874545 5.006978 4.676551 14.280648 3.858886 20 C 6.821114 4.611955 4.912051 13.607424 3.842135 21 C 6.169321 2.211276 1.325055 12.711985 3.516939 22 C 2.318759 6.458758 7.937906 7.763220 4.752850 23 C 7.398113 5.190007 4.980963 14.536736 4.326122 24 C 2.453221 6.942357 8.884278 5.398517 5.565987 25 C 6.595670 1.327812 1.355682 12.330158 4.074205 26 C 3.742256 8.040252 9.895897 4.834401 6.820851 27 C 2.838771 6.936050 9.053673 4.835870 5.699836 28 C 4.878879 8.976246 10.923710 3.514087 7.944861 29 C 4.222824 7.997849 10.163962 3.514907 7.001664 30 C 5.078889 8.964086 11.054109 2.592702 8.031337 31 C 6.469146 10.134340 12.254726 1.169379 9.356110 32 H 3.324268 4.946617 5.914503 10.939053 2.138314 33 H 3.101798 2.719082 4.221332 9.632143 2.161734 34 H 4.049743 3.309126 3.923928 11.175421 2.201126 35 H 2.751225 5.357587 7.093557 9.275724 2.819201 36 H 4.025516 5.501694 6.761271 11.019906 2.758661 37 H 3.193553 6.423714 7.841984 10.035346 3.495886 38 H 3.841259 2.049922 4.140218 9.882108 1.934715 39 H 5.242843 3.587565 4.867285 11.552775 2.715952 40 H 7.616600 5.810226 5.162028 15.124721 4.720072 41 H 7.553057 5.217933 5.547393 14.007585 4.714492 42 H 6.468649 3.238709 2.156123 13.258961 3.902636 43 H 3.361735 7.278329 8.657971 7.720656 5.760757 44 H 7.326829 2.102673 2.149192 12.594827 4.915636 45 H 4.099317 8.325281 10.014247 5.637855 7.065515 46 H 2.462625 6.291813 8.455130 5.655260 4.966557 47 H 5.844637 9.871968 11.753284 3.495153 8.904342 48 H 4.855548 8.246278 10.474804 3.496415 7.368376 11 12 13 14 15 11 C 0.000000 12 C 2.544806 0.000000 13 C 2.526110 2.525240 0.000000 14 C 1.525163 3.897305 3.052989 0.000000 15 C 1.501305 2.897761 3.863514 2.487556 0.000000 16 C 3.182349 3.066556 1.394764 3.839012 4.504123 17 C 3.557827 3.652683 1.397132 3.587021 4.894602 18 C 3.668513 4.460334 5.898104 4.268038 2.219146 19 C 4.460639 4.371748 2.452145 4.858531 5.842538 20 C 4.737751 4.808267 2.441200 4.651352 6.153907 21 C 4.799040 2.532870 3.408233 5.987628 5.406792 22 C 3.908295 4.488023 6.152091 4.790724 2.436504 23 C 5.078479 5.072109 2.796319 5.172823 6.527793 24 C 4.933146 5.632232 7.050827 5.298674 3.580462 25 C 5.603557 3.473998 4.020330 6.514180 6.185509 26 C 6.159888 6.706355 8.322364 6.601714 4.721639 27 C 5.228065 6.001796 7.118324 5.304237 4.132258 28 C 7.355631 7.876357 9.444746 7.665398 5.972012 29 C 6.591499 7.283636 8.398112 6.575418 5.516139 30 C 7.549177 8.137585 9.486514 7.661593 6.312384 31 C 8.920736 9.473620 10.791602 8.958791 7.718687 32 H 1.095580 2.801247 2.642579 2.151704 2.109350 33 H 2.854020 1.093859 3.455232 4.186447 2.643915 34 H 2.727686 1.090762 2.891970 4.200465 3.044689 35 H 2.161536 4.182259 3.513394 1.090979 2.744823 36 H 2.168279 4.227806 2.676564 1.092928 3.441556 37 H 2.163543 4.700422 4.002113 1.092118 2.731161 38 H 3.223119 2.433415 2.700696 3.770168 3.741136 39 H 3.735680 3.902551 2.131292 3.578839 4.907159 40 H 5.180144 5.044562 3.427871 5.650931 6.494582 41 H 5.616343 5.724071 3.426731 5.348320 7.005485 42 H 4.940738 2.867495 3.713673 6.207598 5.545279 43 H 4.944061 5.340237 7.145758 5.842246 3.497394 44 H 6.464981 4.457168 4.816090 7.245982 7.041884 45 H 6.336242 6.797452 8.554122 6.932247 4.841711 46 H 4.583248 5.474740 6.305637 4.509752 3.733518 47 H 8.292700 8.741880 10.413878 8.654780 6.866045 48 H 7.062464 7.777247 8.679843 6.884270 6.153163 16 17 18 19 20 16 C 0.000000 17 C 2.371174 0.000000 18 C 6.655980 6.789597 0.000000 19 C 1.384866 2.785732 8.014469 0.000000 20 C 2.757434 1.390812 8.128860 2.427403 0.000000 21 C 3.380855 4.145099 6.919416 4.094756 4.756387 22 C 6.647619 7.243796 1.376457 8.007444 8.520938 23 C 2.366445 2.386146 8.642906 1.387613 1.386936 24 C 7.940690 7.784445 1.464089 9.287822 9.152639 25 C 4.547743 4.149699 7.420739 5.137330 4.777293 26 C 9.130816 9.124370 2.502967 10.496427 10.492597 27 C 8.185712 7.613806 2.482761 9.476178 8.975912 28 C 10.341204 10.136861 3.772029 11.697060 11.514840 29 C 9.513427 8.794993 3.759298 10.786823 10.145111 30 C 10.521607 9.997343 4.269808 11.837748 11.365319 31 C 11.870389 11.222443 5.693122 13.171598 12.579279 32 H 2.777410 3.852351 4.307247 4.005213 4.825756 33 H 4.125774 4.471425 3.696497 5.450215 5.721679 34 H 2.942310 4.202714 4.712902 4.229213 5.203644 35 H 4.557772 3.783981 4.081256 5.575669 4.942985 36 H 3.372115 2.955638 5.334945 4.154993 3.807461 37 H 4.570496 4.589671 4.290614 5.533074 5.544175 38 H 3.975998 2.872017 4.932733 5.026324 4.182951 39 H 3.352244 1.084685 6.564138 3.870373 2.148808 40 H 2.153626 3.868486 8.679098 1.082813 3.413021 41 H 3.841119 2.165455 8.888464 3.402137 1.083785 42 H 3.291445 4.638939 7.150356 3.936569 5.138094 43 H 7.559603 8.275870 2.220779 8.910912 9.541330 44 H 5.430131 4.680627 8.157835 5.894469 5.192606 45 H 9.220633 9.485142 2.732545 10.593636 10.832049 46 H 7.450474 6.682494 2.674723 8.690786 8.026458 47 H 11.258257 11.154497 4.647414 12.625070 12.533133 48 H 9.879843 8.909697 4.629391 11.095503 10.221531 21 22 23 24 25 21 C 0.000000 22 C 6.829076 0.000000 23 C 4.712353 8.829781 0.000000 24 C 8.019313 2.531724 9.803875 0.000000 25 C 2.089476 7.674824 5.217333 8.244389 0.000000 26 C 9.012851 3.009470 11.090497 1.404496 9.305732 27 C 8.332250 3.777692 9.798982 1.404463 8.238368 28 C 10.130357 4.391941 12.207717 2.426015 10.228224 29 C 9.527756 4.953626 11.041955 2.426497 9.263452 30 C 10.372138 5.208692 12.194052 2.805817 10.215831 31 C 11.643302 6.607454 13.468594 4.229139 11.351853 32 H 4.766123 4.219948 4.860467 5.681005 5.928610 33 H 3.260892 3.786255 6.104710 4.762271 3.893293 34 H 2.650446 4.427246 5.186932 6.020515 4.136510 35 H 6.320066 4.894186 5.706216 4.865094 6.520074 36 H 5.955102 5.809427 4.308984 6.365449 6.453194 37 H 6.866708 4.713718 5.936816 5.305483 7.537923 38 H 3.754180 5.591130 5.075990 5.673727 3.244039 39 H 4.638920 7.209245 3.374074 7.391975 4.225048 40 H 4.550401 8.524908 2.162961 10.013682 5.837060 41 H 5.588177 9.387209 2.144782 9.814827 5.282726 42 H 1.081341 6.864471 4.814084 8.359119 3.150474 43 H 7.542419 1.080833 9.796975 2.936895 8.450532 44 H 3.134034 8.520126 5.763112 8.856327 1.081006 45 H 9.052397 2.701969 11.308574 2.164072 9.556781 46 H 7.781488 4.050424 8.913623 2.148164 7.594110 47 H 10.946254 5.048885 13.187717 3.409639 11.098338 48 H 9.940250 5.899254 11.218930 3.410526 9.477295 26 27 28 29 30 26 C 0.000000 27 C 2.415726 0.000000 28 C 1.383316 2.789717 0.000000 29 C 2.789567 1.384327 2.428727 0.000000 30 C 2.413239 2.413117 1.405025 1.403655 0.000000 31 C 3.713981 3.714694 2.450766 2.450599 1.423323 32 H 6.798262 6.143126 8.066975 7.520966 8.391275 33 H 5.772448 5.182434 6.909299 6.422976 7.199193 34 H 6.986646 6.589679 8.245029 7.910719 8.662305 35 H 6.231751 4.611269 7.162980 5.800842 6.985738 36 H 7.682861 6.300475 8.732584 7.538811 8.677009 37 H 6.512392 5.417636 7.582039 6.660589 7.653827 38 H 6.949438 5.447358 7.845735 6.545826 7.676180 39 H 8.762399 7.045021 9.668926 8.136883 9.397557 40 H 11.164187 10.306549 12.411706 11.643031 12.639713 41 H 11.182397 9.504385 12.131328 10.596589 11.871912 42 H 9.291217 8.817981 10.484547 10.066452 10.846198 43 H 2.892025 4.316694 4.224511 5.308344 5.277821 44 H 9.919684 8.716030 10.744149 9.638838 10.621382 45 H 1.085508 3.405043 2.131131 3.875023 3.391416 46 H 3.394653 1.084323 3.873962 2.146177 3.399530 47 H 2.146312 3.874496 1.084793 3.410998 2.159848 48 H 3.874554 2.147699 3.411112 1.085003 2.158311 31 32 33 34 35 31 C 0.000000 32 H 9.786933 0.000000 33 H 8.523092 3.315332 0.000000 34 H 10.036876 2.560234 1.776825 0.000000 35 H 8.220444 3.060363 4.284467 4.710515 0.000000 36 H 9.947678 2.499594 4.739594 4.512275 1.773303 37 H 8.946552 2.486041 4.913994 4.836467 1.770719 38 H 8.861083 4.031884 2.554627 3.493789 3.468049 39 H 10.556136 4.299556 4.508912 4.658314 3.451661 40 H 13.998955 4.542214 6.127867 4.696561 6.462185 41 H 13.023559 5.799325 6.573049 6.208808 5.492018 42 H 12.161509 4.670466 3.655274 2.545607 6.700258 43 H 6.604890 5.156994 4.594711 5.182973 5.959342 44 H 11.674622 6.871925 4.781344 5.188493 7.137141 45 H 4.579793 6.822540 5.880784 6.916187 6.721486 46 H 4.593831 5.582038 4.777221 6.157163 3.704638 47 H 2.673558 8.942726 7.753614 9.044831 8.198607 48 H 2.673158 8.055342 6.972679 8.498872 5.993014 36 37 38 39 40 36 H 0.000000 37 H 1.771052 0.000000 38 H 3.966669 4.807150 0.000000 39 H 3.091806 4.631472 2.405423 0.000000 40 H 4.975711 6.203114 6.000346 4.953097 0.000000 41 H 4.467035 6.234374 4.738476 2.500556 4.300205 42 H 6.165293 6.976896 4.563713 5.294535 4.153306 43 H 6.856372 5.696042 6.563805 8.261568 9.362042 44 H 7.146823 8.302514 3.766417 4.596815 6.622390 45 H 8.015070 6.780437 7.401521 9.235531 11.174042 46 H 5.439068 4.744956 4.627346 6.059066 9.571422 47 H 9.732269 8.524471 8.842650 10.713541 13.302142 48 H 7.764485 7.029233 6.709658 8.149497 12.006994 41 42 43 44 45 41 H 0.000000 42 H 6.057911 0.000000 43 H 10.426705 7.511659 0.000000 44 H 5.497794 4.166918 9.297757 0.000000 45 H 11.596055 9.215314 2.214695 10.245761 0.000000 46 H 8.505324 8.321689 4.797523 8.045606 4.297712 47 H 13.172688 11.257625 4.668506 11.620891 2.455473 48 H 10.567729 10.558999 6.333733 9.751158 4.959988 46 47 48 46 H 0.000000 47 H 4.958753 0.000000 48 H 2.479796 4.306080 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2939539 0.0606228 0.0593810 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.0103847986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= -0.003458 0.006457 0.004868 Rot= 1.000000 -0.000283 -0.000086 0.000424 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3048. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1389 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3048. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3296 553. Error on total polarization charges = 0.00822 SCF Done: E(RM06L) = -1795.28595612 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000259656 -0.000001404 -0.000098078 2 9 -0.000158038 -0.000462249 0.000049065 3 9 -0.000022705 -0.000045770 0.000008141 4 8 -0.000053905 0.000074724 0.000116647 5 7 0.000278314 0.000751267 -0.000433578 6 7 0.000297368 0.000083267 0.000061103 7 7 0.000818027 -0.000847063 -0.000433914 8 7 -0.000615653 0.000172239 0.000344688 9 7 -0.000233143 -0.000063981 0.000073827 10 6 -0.000200406 -0.000131784 0.000306632 11 6 0.000020994 0.000496753 -0.000603674 12 6 0.000315725 0.000196135 -0.000026692 13 6 0.000027885 0.000179662 -0.000482165 14 6 0.000076404 0.000197816 0.000069143 15 6 0.000290534 0.000006377 0.000291124 16 6 0.000030350 -0.000026371 -0.000110484 17 6 0.000351035 -0.000270383 0.000410216 18 6 -0.000198318 0.000033416 -0.000400407 19 6 -0.000143205 -0.000002321 -0.000169628 20 6 -0.000194231 -0.000064373 0.000113825 21 6 0.000018493 0.000911507 -0.000772010 22 6 -0.000096196 -0.000083193 0.000082578 23 6 0.000093791 0.000102898 -0.000013315 24 6 -0.000027866 0.000012163 -0.000288379 25 6 -0.000042239 -0.001069856 0.001298612 26 6 -0.000206691 0.000062373 -0.000331528 27 6 -0.000254334 -0.000192745 0.000620327 28 6 -0.000172747 0.000021555 -0.000414436 29 6 0.000247382 -0.000016542 0.000399675 30 6 0.000003435 -0.000028541 0.000096361 31 6 0.000615002 0.000171856 -0.000181947 32 1 -0.000336093 -0.000105745 0.000256582 33 1 0.000057651 -0.000024933 -0.000097031 34 1 0.000163551 0.000161852 -0.000063025 35 1 -0.000013409 0.000044429 0.000045088 36 1 -0.000082166 0.000022310 0.000000114 37 1 0.000063883 -0.000041494 -0.000011645 38 1 -0.000246330 -0.000272071 0.000173175 39 1 0.000154742 0.000061073 -0.000010405 40 1 0.000007094 0.000020480 -0.000047060 41 1 0.000011619 0.000011129 0.000081764 42 1 -0.000187602 -0.000001479 -0.000053535 43 1 -0.000066597 0.000003491 -0.000037958 44 1 -0.000031394 -0.000048448 0.000106076 45 1 -0.000038856 -0.000011964 0.000089352 46 1 -0.000224076 -0.000026971 0.000033905 47 1 0.000076759 0.000030108 -0.000110658 48 1 0.000085817 0.000010801 0.000063532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298612 RMS 0.000289187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001127630 RMS 0.000268966 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.57D-05 DEPred=-1.05D-04 R= 5.32D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 5.0454D-01 3.8875D-01 Trust test= 5.32D-01 RLast= 1.30D-01 DXMaxT set to 3.89D-01 ITU= 1 0 0 Eigenvalues --- 0.00240 0.00260 0.00436 0.00673 0.00753 Eigenvalues --- 0.01058 0.01197 0.01262 0.01434 0.01608 Eigenvalues --- 0.01673 0.01712 0.01758 0.01761 0.01801 Eigenvalues --- 0.01953 0.02044 0.02046 0.02121 0.02129 Eigenvalues --- 0.02148 0.02164 0.02171 0.02173 0.02186 Eigenvalues --- 0.02208 0.02211 0.02215 0.02229 0.02235 Eigenvalues --- 0.02257 0.02260 0.02271 0.02334 0.02402 Eigenvalues --- 0.02461 0.02519 0.02549 0.03847 0.04557 Eigenvalues --- 0.04865 0.05280 0.05377 0.05646 0.05684 Eigenvalues --- 0.05818 0.06434 0.07071 0.09238 0.12567 Eigenvalues --- 0.14071 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16159 0.16872 Eigenvalues --- 0.16925 0.18262 0.19443 0.21549 0.22030 Eigenvalues --- 0.22285 0.22566 0.23302 0.23627 0.23853 Eigenvalues --- 0.23896 0.24458 0.24647 0.24727 0.24844 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26243 0.26876 0.28449 0.28773 0.29463 Eigenvalues --- 0.29777 0.30824 0.32462 0.33234 0.34225 Eigenvalues --- 0.34320 0.34452 0.34554 0.34718 0.34914 Eigenvalues --- 0.35205 0.35355 0.35378 0.35420 0.35478 Eigenvalues --- 0.35568 0.35666 0.35760 0.35896 0.35927 Eigenvalues --- 0.36506 0.38565 0.41408 0.41673 0.42220 Eigenvalues --- 0.42644 0.43021 0.43945 0.45024 0.45464 Eigenvalues --- 0.46677 0.46714 0.46885 0.47082 0.47288 Eigenvalues --- 0.47585 0.47991 0.48388 0.49287 0.50955 Eigenvalues --- 0.52153 0.52652 0.54585 0.55363 0.58691 Eigenvalues --- 0.60913 0.64008 1.22042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.96103596D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49566 0.32367 0.18067 Iteration 1 RMS(Cart)= 0.01673874 RMS(Int)= 0.00006525 Iteration 2 RMS(Cart)= 0.00011739 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32108 -0.00024 0.00119 -0.00191 -0.00072 3.32036 R2 3.23306 0.00008 0.00114 -0.00127 -0.00013 3.23293 R3 2.56594 0.00007 0.00102 -0.00122 -0.00020 2.56574 R4 2.53849 0.00003 -0.00155 0.00195 0.00041 2.53889 R5 2.66702 -0.00045 -0.00140 0.00107 -0.00032 2.66670 R6 1.84071 -0.00021 -0.00008 -0.00006 -0.00014 1.84057 R7 2.57272 -0.00096 -0.00046 -0.00046 -0.00092 2.57180 R8 2.73722 -0.00024 -0.00087 0.00091 0.00004 2.73726 R9 2.54360 0.00037 0.00099 -0.00077 0.00023 2.54383 R10 2.45789 -0.00014 -0.00122 0.00138 0.00016 2.45805 R11 2.60442 -0.00057 -0.00082 0.00033 -0.00049 2.60393 R12 2.50920 0.00025 0.00032 -0.00011 0.00021 2.50941 R13 2.50399 -0.00085 -0.00149 0.00099 -0.00051 2.50348 R14 2.56187 -0.00023 -0.00065 0.00043 -0.00022 2.56165 R15 2.20981 -0.00025 -0.00033 0.00030 -0.00003 2.20977 R16 2.94721 -0.00080 0.00010 -0.00186 -0.00175 2.94546 R17 2.92140 0.00006 0.00022 -0.00043 -0.00021 2.92119 R18 2.89104 -0.00003 -0.00018 0.00021 0.00003 2.89107 R19 2.88214 -0.00022 -0.00024 -0.00006 -0.00030 2.88184 R20 2.83706 -0.00017 -0.00036 0.00007 -0.00028 2.83677 R21 2.07035 0.00042 0.00088 -0.00057 0.00031 2.07065 R22 2.06709 0.00004 0.00021 -0.00019 0.00002 2.06712 R23 2.06124 -0.00017 0.00010 -0.00021 -0.00011 2.06113 R24 2.63572 0.00030 -0.00035 0.00080 0.00045 2.63618 R25 2.64020 -0.00052 -0.00038 -0.00010 -0.00048 2.63972 R26 2.06165 -0.00002 -0.00023 0.00031 0.00007 2.06173 R27 2.06533 0.00007 0.00017 -0.00013 0.00004 2.06537 R28 2.06380 0.00006 0.00009 -0.00001 0.00008 2.06388 R29 2.61702 0.00014 -0.00009 0.00029 0.00020 2.61722 R30 2.62825 0.00010 -0.00021 0.00038 0.00016 2.62842 R31 2.04976 0.00013 0.00021 -0.00011 0.00009 2.04985 R32 2.60113 0.00021 0.00003 0.00022 0.00025 2.60138 R33 2.76673 -0.00014 -0.00001 -0.00023 -0.00024 2.76649 R34 2.62221 -0.00021 0.00019 -0.00049 -0.00031 2.62190 R35 2.04622 -0.00004 -0.00001 -0.00006 -0.00007 2.04615 R36 2.62093 -0.00023 0.00008 -0.00040 -0.00032 2.62061 R37 2.04806 -0.00008 0.00001 -0.00014 -0.00014 2.04792 R38 2.04344 0.00002 0.00027 -0.00033 -0.00005 2.04339 R39 2.04248 -0.00007 0.00001 -0.00012 -0.00012 2.04236 R40 2.65411 -0.00021 -0.00067 0.00056 -0.00011 2.65401 R41 2.65405 -0.00068 -0.00053 -0.00025 -0.00078 2.65327 R42 2.04280 -0.00010 0.00001 -0.00021 -0.00020 2.04260 R43 2.61409 0.00025 0.00010 0.00019 0.00028 2.61437 R44 2.05131 0.00009 0.00045 -0.00042 0.00003 2.05135 R45 2.61600 0.00037 0.00015 0.00026 0.00041 2.61641 R46 2.04907 0.00017 0.00022 0.00000 0.00022 2.04930 R47 2.65511 -0.00040 -0.00049 0.00009 -0.00040 2.65471 R48 2.04996 -0.00000 0.00019 -0.00024 -0.00005 2.04991 R49 2.65252 -0.00020 -0.00038 0.00022 -0.00016 2.65236 R50 2.05036 -0.00005 0.00017 -0.00031 -0.00014 2.05022 R51 2.68969 0.00041 0.00081 -0.00044 0.00037 2.69006 A1 1.55765 -0.00025 -0.00083 0.00054 -0.00029 1.55736 A2 1.86698 -0.00057 -0.00010 -0.00166 -0.00176 1.86522 A3 2.09148 -0.00069 -0.00080 -0.00033 -0.00113 2.09035 A4 1.91145 0.00032 -0.00027 0.00075 0.00048 1.91193 A5 2.26864 0.00036 0.00086 -0.00058 0.00028 2.26892 A6 1.95189 -0.00005 0.00080 -0.00126 -0.00045 1.95144 A7 1.78176 -0.00095 -0.00069 -0.00138 -0.00206 1.77969 A8 1.78744 -0.00094 -0.00046 -0.00211 -0.00257 1.78487 A9 1.86546 0.00033 0.00064 -0.00213 -0.00148 1.86398 A10 1.90123 -0.00055 -0.00079 -0.00148 -0.00227 1.89895 A11 1.93449 -0.00030 -0.00103 0.00012 -0.00091 1.93358 A12 1.92086 -0.00003 0.00051 0.00029 0.00080 1.92166 A13 1.91458 -0.00042 -0.00187 0.00286 0.00099 1.91557 A14 1.92630 0.00094 0.00248 0.00024 0.00272 1.92902 A15 1.93833 -0.00003 -0.00108 0.00086 -0.00022 1.93812 A16 1.95791 -0.00009 -0.00035 -0.00058 -0.00093 1.95698 A17 1.84938 -0.00001 -0.00024 0.00061 0.00037 1.84975 A18 1.92955 0.00003 -0.00035 0.00012 -0.00023 1.92932 A19 1.90729 0.00005 0.00148 -0.00085 0.00063 1.90792 A20 1.87812 0.00006 0.00067 -0.00021 0.00046 1.87859 A21 1.93405 -0.00038 0.00032 -0.00131 -0.00099 1.93306 A22 1.90040 0.00003 0.00000 -0.00072 -0.00072 1.89968 A23 1.87546 0.00021 0.00095 0.00007 0.00102 1.87648 A24 1.89789 -0.00010 -0.00207 0.00127 -0.00081 1.89708 A25 1.95538 0.00032 0.00089 0.00041 0.00130 1.95668 A26 1.89972 -0.00007 -0.00007 0.00025 0.00018 1.89990 A27 2.14034 0.00104 0.00156 -0.00019 0.00137 2.14171 A28 2.11343 -0.00095 -0.00148 0.00030 -0.00118 2.11226 A29 2.02934 -0.00008 -0.00004 -0.00012 -0.00016 2.02917 A30 1.92552 -0.00009 -0.00206 0.00225 0.00019 1.92572 A31 1.93285 -0.00006 0.00006 -0.00022 -0.00016 1.93270 A32 1.92712 0.00005 0.00050 -0.00039 0.00012 1.92724 A33 1.89509 0.00005 0.00058 -0.00069 -0.00010 1.89499 A34 1.89208 0.00001 0.00040 -0.00053 -0.00014 1.89194 A35 1.89012 0.00003 0.00056 -0.00048 0.00008 1.89020 A36 1.98596 0.00029 0.00010 0.00050 0.00061 1.98657 A37 2.11106 0.00001 0.00050 -0.00068 -0.00018 2.11088 A38 2.18616 -0.00030 -0.00062 0.00019 -0.00043 2.18573 A39 2.07717 0.00041 0.00020 0.00054 0.00074 2.07791 A40 2.04497 -0.00030 -0.00013 -0.00043 -0.00056 2.04440 A41 2.16095 -0.00011 -0.00004 -0.00010 -0.00014 2.16081 A42 2.13346 0.00013 -0.00003 0.00024 0.00022 2.13368 A43 2.05612 -0.00017 -0.00187 0.00204 0.00017 2.05629 A44 2.09358 0.00004 0.00190 -0.00228 -0.00038 2.09320 A45 2.00107 -0.00002 -0.00039 0.00043 0.00004 2.00111 A46 2.08228 -0.00043 -0.00117 0.00044 -0.00072 2.08155 A47 2.19984 0.00046 0.00155 -0.00087 0.00069 2.20053 A48 2.04552 0.00007 0.00048 -0.00040 0.00008 2.04559 A49 2.11306 -0.00001 0.00017 -0.00022 -0.00004 2.11302 A50 2.12460 -0.00006 -0.00066 0.00062 -0.00004 2.12457 A51 2.06671 0.00006 0.00056 -0.00059 -0.00004 2.06667 A52 2.12255 -0.00002 0.00046 -0.00058 -0.00012 2.12243 A53 2.09392 -0.00004 -0.00102 0.00118 0.00016 2.09408 A54 1.93046 0.00043 0.00052 0.00071 0.00124 1.93170 A55 2.13643 -0.00007 -0.00040 0.00045 0.00005 2.13648 A56 2.21621 -0.00036 -0.00009 -0.00121 -0.00130 2.21492 A57 1.92817 0.00004 0.00031 -0.00022 0.00009 1.92827 A58 2.10502 -0.00004 0.00039 -0.00067 -0.00028 2.10474 A59 2.24997 0.00001 -0.00071 0.00090 0.00019 2.25016 A60 2.06855 -0.00000 0.00037 -0.00046 -0.00009 2.06846 A61 2.08425 0.00007 0.00056 -0.00052 0.00004 2.08429 A62 2.13038 -0.00006 -0.00093 0.00099 0.00005 2.13044 A63 2.12053 0.00047 0.00109 -0.00021 0.00088 2.12142 A64 2.09209 -0.00035 -0.00107 0.00051 -0.00056 2.09153 A65 2.07057 -0.00012 -0.00002 -0.00030 -0.00033 2.07024 A66 2.01343 0.00113 0.00089 0.00198 0.00287 2.01630 A67 2.11634 -0.00050 -0.00025 -0.00099 -0.00125 2.11509 A68 2.15338 -0.00062 -0.00064 -0.00097 -0.00161 2.15177 A69 2.11127 0.00009 0.00008 0.00011 0.00018 2.11146 A70 2.09731 -0.00008 -0.00060 0.00053 -0.00007 2.09723 A71 2.07460 -0.00001 0.00052 -0.00064 -0.00011 2.07449 A72 2.11074 -0.00000 -0.00059 0.00069 0.00010 2.11084 A73 2.07308 -0.00016 -0.00134 0.00109 -0.00024 2.07284 A74 2.09936 0.00016 0.00192 -0.00179 0.00014 2.09950 A75 2.09216 0.00016 0.00061 -0.00035 0.00026 2.09242 A76 2.10045 0.00006 0.00073 -0.00059 0.00014 2.10059 A77 2.09058 -0.00023 -0.00134 0.00094 -0.00040 2.09017 A78 2.09244 0.00026 0.00120 -0.00081 0.00039 2.09282 A79 2.10095 -0.00004 0.00021 -0.00025 -0.00004 2.10091 A80 2.08980 -0.00022 -0.00140 0.00106 -0.00034 2.08946 A81 2.08919 -0.00039 -0.00128 0.00067 -0.00061 2.08858 A82 2.09628 0.00016 0.00036 -0.00007 0.00030 2.09657 A83 2.09772 0.00023 0.00091 -0.00060 0.00031 2.09803 A84 3.14087 0.00007 0.00036 0.00117 0.00153 3.14240 A85 3.14158 0.00003 0.00031 0.00008 0.00039 3.14197 D1 0.00730 0.00000 -0.00023 0.00036 0.00013 0.00742 D2 -3.13192 0.00005 0.00267 -0.00147 0.00119 -3.13073 D3 -0.00681 -0.00000 0.00020 -0.00045 -0.00025 -0.00706 D4 3.14150 -0.00001 0.00045 -0.00102 -0.00057 3.14093 D5 -2.86759 -0.00020 0.00266 -0.00379 -0.00112 -2.86871 D6 -0.79270 -0.00034 0.00321 -0.00543 -0.00222 -0.79493 D7 1.32996 0.00028 0.00511 -0.00603 -0.00091 1.32905 D8 3.00892 0.00003 -0.00110 0.00121 0.00011 3.00903 D9 0.01460 0.00007 0.00010 0.00230 0.00240 0.01700 D10 -1.03933 0.00030 0.00114 0.00516 0.00630 -1.03303 D11 1.04736 -0.00004 -0.00121 0.00547 0.00425 1.05161 D12 3.10230 0.00001 -0.00077 0.00541 0.00464 3.10694 D13 1.92077 0.00022 -0.00049 0.00394 0.00345 1.92421 D14 -2.27573 -0.00012 -0.00285 0.00425 0.00140 -2.27433 D15 -0.22079 -0.00007 -0.00241 0.00420 0.00179 -0.21900 D16 -0.02160 -0.00007 0.00008 -0.00243 -0.00235 -0.02396 D17 3.13283 -0.00014 -0.00273 0.00076 -0.00196 3.13086 D18 -2.99629 0.00009 0.00164 -0.00124 0.00041 -2.99589 D19 0.15814 0.00002 -0.00116 0.00195 0.00079 0.15893 D20 -0.00554 -0.00000 0.00019 -0.00015 0.00004 -0.00550 D21 3.13356 -0.00005 -0.00285 0.00177 -0.00108 3.13248 D22 0.00011 0.00000 -0.00003 -0.00022 -0.00025 -0.00014 D23 3.14063 0.00001 0.00026 -0.00002 0.00023 3.14086 D24 -0.00343 -0.00006 -0.00028 -0.00154 -0.00183 -0.00526 D25 3.12906 -0.00002 -0.00044 -0.00022 -0.00067 3.12839 D26 0.01797 0.00002 -0.00024 0.00134 0.00110 0.01907 D27 -3.13719 0.00009 0.00272 -0.00202 0.00070 -3.13648 D28 -0.00892 0.00003 0.00033 0.00018 0.00052 -0.00840 D29 -3.14119 -0.00001 0.00049 -0.00117 -0.00067 3.14133 D30 -0.94479 0.00001 0.00099 0.00716 0.00815 -0.93664 D31 1.22435 -0.00004 -0.00054 0.00754 0.00700 1.23135 D32 -3.01410 -0.00002 -0.00006 0.00735 0.00729 -3.00681 D33 -3.00688 0.00049 0.00128 0.01000 0.01129 -2.99559 D34 -0.83774 0.00044 -0.00024 0.01038 0.01013 -0.82760 D35 1.20700 0.00046 0.00023 0.01019 0.01042 1.21742 D36 1.15366 -0.00039 -0.00091 0.00765 0.00674 1.16040 D37 -2.96039 -0.00044 -0.00244 0.00803 0.00559 -2.95480 D38 -0.91565 -0.00042 -0.00196 0.00784 0.00588 -0.90978 D39 1.28692 -0.00030 -0.00862 -0.00060 -0.00923 1.27770 D40 -0.80127 -0.00004 -0.00751 0.00028 -0.00723 -0.80851 D41 -2.90181 -0.00009 -0.00660 -0.00114 -0.00774 -2.90954 D42 -2.95637 -0.00024 -0.00802 -0.00387 -0.01189 -2.96825 D43 1.23862 0.00002 -0.00691 -0.00299 -0.00989 1.22873 D44 -0.86191 -0.00003 -0.00599 -0.00441 -0.01040 -0.87231 D45 -0.84071 -0.00017 -0.00840 0.00006 -0.00834 -0.84905 D46 -2.92891 0.00009 -0.00729 0.00094 -0.00635 -2.93526 D47 1.25375 0.00004 -0.00638 -0.00048 -0.00685 1.24689 D48 -3.04016 -0.00025 -0.01389 -0.00550 -0.01939 -3.05956 D49 0.08801 -0.00009 -0.00925 -0.00734 -0.01659 0.07142 D50 1.18710 -0.00022 -0.01291 -0.00473 -0.01764 1.16946 D51 -1.96791 -0.00006 -0.00826 -0.00657 -0.01483 -1.98274 D52 -0.93228 -0.00051 -0.01392 -0.00713 -0.02105 -0.95333 D53 2.19589 -0.00035 -0.00927 -0.00896 -0.01824 2.17765 D54 1.12249 -0.00006 0.00081 -0.00411 -0.00331 1.11919 D55 -0.97611 -0.00003 0.00138 -0.00458 -0.00320 -0.97932 D56 -3.06955 -0.00007 0.00030 -0.00358 -0.00328 -3.07283 D57 -1.06264 0.00006 0.00230 -0.00408 -0.00178 -1.06442 D58 3.12193 0.00009 0.00287 -0.00455 -0.00167 3.12026 D59 1.02850 0.00005 0.00180 -0.00355 -0.00175 1.02675 D60 -3.12664 -0.00006 0.00078 -0.00338 -0.00260 -3.12924 D61 1.05794 -0.00003 0.00135 -0.00385 -0.00250 1.05545 D62 -1.03549 -0.00006 0.00028 -0.00285 -0.00257 -1.03806 D63 1.79064 -0.00003 0.00085 -0.00330 -0.00246 1.78819 D64 -1.34829 0.00002 0.00409 -0.00535 -0.00126 -1.34955 D65 -2.31853 -0.00011 -0.00108 -0.00251 -0.00359 -2.32213 D66 0.82572 -0.00006 0.00216 -0.00456 -0.00240 0.82332 D67 -0.23682 -0.00000 0.00092 -0.00360 -0.00267 -0.23950 D68 2.90743 0.00005 0.00417 -0.00565 -0.00148 2.90595 D69 0.00162 -0.00018 -0.00039 -0.00142 -0.00182 -0.00019 D70 3.12817 0.00003 0.00214 -0.00150 0.00063 3.12880 D71 -3.12715 -0.00032 -0.00482 0.00033 -0.00449 -3.13165 D72 -0.00060 -0.00012 -0.00230 0.00025 -0.00205 -0.00265 D73 -3.13134 -0.00001 -0.00217 0.00217 -0.00000 -3.13135 D74 0.01734 -0.00009 -0.00311 0.00242 -0.00069 0.01665 D75 -0.00235 0.00015 0.00220 0.00044 0.00264 0.00029 D76 -3.13685 0.00007 0.00126 0.00070 0.00195 -3.13490 D77 3.12993 0.00022 0.00331 -0.00067 0.00263 3.13256 D78 -0.00874 0.00018 0.00275 -0.00072 0.00203 -0.00671 D79 0.00312 0.00002 0.00083 -0.00061 0.00022 0.00334 D80 -3.13555 -0.00003 0.00027 -0.00065 -0.00039 -3.13593 D81 0.00262 -0.00007 -0.00069 -0.00074 -0.00142 0.00119 D82 -3.13928 -0.00006 -0.00104 0.00015 -0.00090 -3.14017 D83 3.13697 0.00000 0.00026 -0.00098 -0.00072 3.13625 D84 -0.00493 0.00002 -0.00009 -0.00010 -0.00019 -0.00512 D85 0.00539 -0.00000 -0.00014 0.00048 0.00034 0.00573 D86 3.13955 0.00001 -0.00041 0.00109 0.00069 3.14024 D87 -3.13505 -0.00001 -0.00045 0.00027 -0.00018 -3.13523 D88 -0.00089 0.00001 -0.00072 0.00089 0.00017 -0.00072 D89 -3.09143 -0.00005 0.00248 -0.00557 -0.00310 -3.09453 D90 0.04950 -0.00005 0.00274 -0.00569 -0.00295 0.04654 D91 0.04896 -0.00005 0.00280 -0.00536 -0.00256 0.04640 D92 -3.09330 -0.00004 0.00306 -0.00547 -0.00242 -3.09571 D93 3.14146 -0.00002 -0.00022 -0.00031 -0.00053 3.14093 D94 -0.00283 0.00006 0.00086 0.00029 0.00115 -0.00169 D95 -0.00308 0.00002 0.00035 -0.00027 0.00008 -0.00300 D96 3.13581 0.00011 0.00142 0.00033 0.00176 3.13757 D97 3.13896 0.00005 0.00016 0.00096 0.00113 3.14009 D98 0.00010 -0.00004 -0.00092 0.00035 -0.00057 -0.00047 D99 -0.00233 0.00004 0.00051 0.00009 0.00060 -0.00173 D100 -3.14120 -0.00005 -0.00057 -0.00051 -0.00109 3.14090 D101 -3.14070 -0.00000 0.00016 -0.00016 -0.00000 -3.14071 D102 0.00502 -0.00001 0.00056 -0.00073 -0.00018 0.00484 D103 0.00154 -0.00001 -0.00010 -0.00005 -0.00015 0.00140 D104 -3.13592 -0.00001 0.00030 -0.00062 -0.00032 -3.13624 D105 3.14142 -0.00000 -0.00021 0.00015 -0.00006 3.14136 D106 0.00042 0.00001 0.00021 -0.00014 0.00007 0.00049 D107 -0.00082 0.00000 0.00004 0.00004 0.00008 -0.00074 D108 3.14137 0.00001 0.00046 -0.00025 0.00021 3.14158 D109 -0.00124 0.00000 0.00008 0.00004 0.00012 -0.00112 D110 -3.14055 -0.00000 0.00013 -0.00017 -0.00004 -3.14060 D111 3.13628 0.00001 -0.00032 0.00061 0.00029 3.13657 D112 -0.00303 0.00000 -0.00027 0.00040 0.00013 -0.00291 D113 -0.00019 0.00000 0.00003 -0.00002 0.00001 -0.00019 D114 -3.14150 0.00000 0.00011 -0.00003 0.00008 -3.14142 D115 3.14079 -0.00001 -0.00039 0.00027 -0.00012 3.14067 D116 -0.00051 -0.00000 -0.00031 0.00027 -0.00005 -0.00056 D117 0.00020 -0.00000 0.00000 -0.00002 -0.00002 0.00018 D118 -3.14014 -0.00001 -0.00009 -0.00008 -0.00017 -3.14031 D119 3.13952 0.00000 -0.00005 0.00019 0.00014 3.13966 D120 -0.00082 -0.00000 -0.00014 0.00012 -0.00001 -0.00083 D121 0.00052 -0.00000 -0.00005 0.00001 -0.00004 0.00047 D122 3.14085 0.00000 0.00003 0.00007 0.00011 3.14096 D123 -3.14136 -0.00000 -0.00013 0.00002 -0.00011 -3.14147 D124 -0.00103 0.00000 -0.00004 0.00008 0.00004 -0.00099 Item Value Threshold Converged? Maximum Force 0.001128 0.000002 NO RMS Force 0.000269 0.000001 NO Maximum Displacement 0.091780 0.000006 NO RMS Displacement 0.016739 0.000004 NO Predicted change in Energy=-3.985006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753070 -1.466542 2.591011 2 9 0 -3.552616 -1.041005 1.730706 3 9 0 -6.963119 -0.998114 -1.484258 4 8 0 -0.815828 0.372102 -1.217520 5 7 0 -2.235503 2.000505 0.838328 6 7 0 1.596121 -1.026370 0.199172 7 7 0 -2.012204 2.778817 -0.255529 8 7 0 -3.899848 3.434477 0.821134 9 7 0 8.782799 0.628108 -1.716467 10 6 0 -1.525056 -0.157038 -0.118262 11 6 0 -0.845362 -1.511418 0.246592 12 6 0 -1.414836 0.829047 1.067093 13 6 0 -2.991588 -0.396082 -0.482548 14 6 0 -0.758361 -2.425931 -0.970673 15 6 0 0.512137 -1.316422 0.857038 16 6 0 -3.939148 -0.824540 0.447285 17 6 0 -3.455013 -0.179665 -1.782423 18 6 0 2.683836 -0.898889 1.035437 19 6 0 -5.274626 -1.033898 0.145927 20 6 0 -4.784869 -0.377305 -2.138822 21 6 0 -3.367741 2.396530 1.449296 22 6 0 2.409312 -1.099761 2.369336 23 6 0 -5.673402 -0.802482 -1.162677 24 6 0 3.991862 -0.574127 0.463781 25 6 0 -3.039017 3.619601 -0.209527 26 6 0 5.142669 -0.487833 1.264185 27 6 0 4.113137 -0.341710 -0.915578 28 6 0 6.372835 -0.179038 0.711629 29 6 0 5.338882 -0.032653 -1.480376 30 6 0 6.481626 0.051791 -0.669813 31 6 0 7.745182 0.368353 -1.243940 32 1 0 -1.486309 -1.976242 1.004074 33 1 0 -0.371564 1.142482 1.166584 34 1 0 -1.738983 0.379551 2.006517 35 1 0 -0.113044 -1.984184 -1.731427 36 1 0 -1.748272 -2.587450 -1.404866 37 1 0 -0.344781 -3.396772 -0.689187 38 1 0 -1.064241 1.311192 -1.288587 39 1 0 -2.737922 0.147885 -2.527502 40 1 0 -5.973821 -1.362307 0.904660 41 1 0 -5.132885 -0.207425 -3.150979 42 1 0 -3.746739 1.911492 2.338305 43 1 0 3.081375 -1.058055 3.214711 44 1 0 -3.158564 4.398099 -0.949793 45 1 0 5.078558 -0.667646 2.332793 46 1 0 3.226080 -0.407730 -1.535888 47 1 0 7.255386 -0.115932 1.339197 48 1 0 5.421990 0.145353 -2.547374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.411365 0.000000 3 F 8.738811 4.687148 0.000000 4 O 4.510761 4.263674 6.303794 0.000000 5 N 4.901416 3.432479 6.061063 2.982228 0.000000 6 N 2.573982 5.371714 8.723263 3.127337 4.924615 7 N 5.811420 4.572640 6.347168 2.854649 1.360939 8 N 6.985850 4.580156 5.860573 4.800566 2.196956 9 N 9.349785 12.916324 15.831376 9.614996 11.393570 10 C 3.774231 2.882895 5.669734 1.411155 2.464709 11 C 2.837833 3.122997 6.378579 2.385821 3.823120 12 C 3.505976 2.916776 6.374273 2.405632 1.448497 13 C 4.961362 2.372587 4.139918 2.421615 2.839015 14 C 3.986282 4.125935 6.387602 2.809488 5.004775 15 C 1.757057 4.166698 7.839798 2.986368 4.307189 16 C 5.198523 1.357731 3.592406 3.736128 3.322078 17 C 6.204107 3.618495 3.614632 2.754788 3.620592 18 C 2.543599 6.276697 9.971080 4.351882 5.713600 19 C 6.519106 2.340276 2.347294 4.869979 4.350091 20 C 7.363866 4.114875 2.357675 4.142908 4.584394 21 C 5.762631 3.453985 5.749442 4.209807 1.346135 22 C 1.710791 5.996323 10.134248 5.043159 5.790505 23 C 7.471994 3.595315 1.343524 4.997867 4.866201 24 C 3.976340 7.664347 11.134910 5.180348 6.749006 25 C 6.934824 5.074399 6.192480 4.062618 2.089283 26 C 4.689021 8.725344 12.424348 6.511685 7.798115 27 C 4.985124 8.139755 11.110252 4.989529 6.990521 28 C 6.063951 10.014793 13.540327 7.463394 8.880875 29 C 6.297770 9.507185 12.339828 6.173603 8.178106 30 C 6.764220 10.375101 13.510248 7.324986 9.058715 31 C 8.183112 11.767543 14.773595 8.561052 10.325398 32 H 2.791591 2.381657 6.094586 3.301475 4.050097 33 H 3.178176 3.899351 7.420088 2.544564 2.078033 34 H 3.155950 2.320197 6.432345 3.353608 2.058808 35 H 4.438646 4.970575 6.925096 2.511989 5.194827 36 H 4.845635 3.934331 5.452240 3.108616 5.130170 37 H 3.961157 4.657867 7.084356 3.834766 5.919352 38 H 5.105850 4.565191 6.337819 0.973987 2.524039 39 H 6.402544 4.495500 4.500440 2.336829 3.874718 40 H 6.935828 2.578337 2.611183 5.840952 5.028711 41 H 8.318672 5.198360 2.598635 4.765616 5.402254 42 H 5.632340 3.020612 5.781253 4.858380 2.131124 43 H 2.444763 6.797970 11.089443 6.072744 6.578083 44 H 7.888738 6.076528 6.624153 4.665698 3.130155 45 H 4.406218 8.660201 12.636498 6.959137 7.927669 46 H 4.926272 7.551318 10.206420 4.128743 6.423814 47 H 6.758054 10.854582 14.522948 8.480535 9.736896 48 H 7.127413 10.012640 12.483134 6.382029 8.575649 6 7 8 9 10 6 N 0.000000 7 N 5.263669 0.000000 8 N 7.105749 2.269867 0.000000 9 N 7.619404 11.103692 13.234979 0.000000 10 C 3.255495 2.979161 4.406936 10.460525 0.000000 11 C 2.489650 4.474345 5.841392 10.056474 1.558669 12 C 3.641664 2.430593 3.608885 10.572622 1.545826 13 C 4.680713 3.330272 4.147011 11.883085 1.529890 14 C 2.978405 5.401200 6.886502 10.045750 2.542106 15 C 1.300745 4.937720 6.483667 8.877386 2.538806 16 C 5.544502 4.146233 4.275574 12.986145 2.567732 17 C 5.491592 3.628460 4.476428 12.264620 2.548466 18 C 1.377938 6.102860 7.884724 6.863094 4.426752 19 C 6.870957 5.034020 4.723588 14.277324 3.859787 20 C 6.826751 4.603864 4.906555 13.611424 3.841557 21 C 6.157838 2.211346 1.324787 12.680102 3.517589 22 C 2.318681 6.440737 7.922232 7.765350 4.749329 23 C 7.399373 5.201249 5.003281 14.537366 4.326220 24 C 2.452369 6.914365 8.858651 5.399254 5.563193 25 C 6.575453 1.327923 1.355568 12.287198 4.069816 26 C 3.741962 8.010789 9.866506 4.835304 6.817561 27 C 2.836687 6.906023 9.026832 4.836085 5.697283 28 C 4.878276 8.943890 10.890248 3.514978 7.941403 29 C 4.220973 7.965116 10.132723 3.514671 6.998890 30 C 5.077965 8.930479 11.020005 2.592880 8.028373 31 C 6.468290 10.099202 12.217708 1.169360 9.353101 32 H 3.324379 4.947095 5.927438 10.937941 2.137907 33 H 3.084086 2.718767 4.221536 9.611396 2.161047 34 H 4.045495 3.308773 3.925181 11.163794 2.201904 35 H 2.750612 5.335847 7.086420 9.271479 2.816832 36 H 4.024285 5.494311 6.771112 11.015460 2.758999 37 H 3.189841 6.411416 7.847645 10.028344 3.494979 38 H 3.841243 2.029720 4.123097 9.879974 1.933315 39 H 5.253337 3.551103 4.833748 11.559213 2.714490 40 H 7.610164 5.847167 5.226613 15.119191 4.721288 41 H 7.561330 5.199993 5.528246 14.014358 4.713422 42 H 6.461662 3.238648 2.155164 13.231689 3.905050 43 H 3.361616 7.260076 8.639996 7.724371 5.756713 44 H 7.304246 2.101955 2.148081 12.545787 4.910097 45 H 4.099804 8.297977 9.986206 5.638873 7.062302 46 H 2.459657 6.263627 8.431902 5.655325 4.964454 47 H 5.844299 9.839255 11.718065 3.496237 8.900675 48 H 4.853217 8.213094 10.443268 3.495497 7.365695 11 12 13 14 15 11 C 0.000000 12 C 2.544661 0.000000 13 C 2.526244 2.527543 0.000000 14 C 1.525005 3.895938 3.057100 0.000000 15 C 1.501156 2.891433 3.862331 2.487107 0.000000 16 C 3.175467 3.080692 1.395004 3.833076 4.497086 17 C 3.563811 3.646857 1.396880 3.602303 4.898699 18 C 3.667792 4.448131 5.896399 4.266738 2.218656 19 C 4.456068 4.383730 2.452356 4.856048 5.837133 20 C 4.743009 4.805237 2.441199 4.666285 6.157547 21 C 4.804263 2.533164 3.416459 5.993434 5.402798 22 C 3.907481 4.476633 6.148018 4.790464 2.435829 23 C 5.079232 5.076332 2.796402 5.179776 6.527195 24 C 4.931979 5.618297 7.049525 5.296362 3.579683 25 C 5.598886 3.472019 4.025232 6.506089 6.173538 26 C 6.159524 6.691329 8.320194 6.600982 4.721668 27 C 5.225473 5.988334 7.118117 5.298915 4.130306 28 C 7.354852 7.860687 9.442753 7.663721 5.971814 29 C 6.588933 7.269445 8.397885 6.569927 5.514438 30 C 7.547726 8.122505 9.485644 7.658135 6.311741 31 C 8.919231 9.458279 10.790844 8.955051 7.718129 32 H 1.095743 2.806907 2.640609 2.152151 2.109684 33 H 2.848518 1.093871 3.457070 4.177446 2.631151 34 H 2.733433 1.090704 2.892416 4.206663 3.043874 35 H 2.161564 4.176200 3.516786 1.091018 2.745343 36 H 2.168042 4.230155 2.683021 1.092948 3.441100 37 H 2.163521 4.699689 4.006548 1.092160 2.730014 38 H 3.220530 2.429940 2.697990 3.763074 3.740725 39 H 3.745753 3.890457 2.131216 3.600959 4.915504 40 H 5.172658 5.060906 3.428069 5.643510 6.486296 41 H 5.623766 5.717543 3.426554 5.367678 7.011444 42 H 4.950714 2.868003 3.721876 6.220369 5.545413 43 H 4.943129 5.328163 7.140645 5.842268 3.496621 44 H 6.457912 4.454947 4.819789 7.233865 7.028117 45 H 6.336956 6.782791 8.551441 6.933547 4.842620 46 H 4.579520 5.462896 6.306271 4.502041 3.730590 47 H 8.292362 8.725810 10.411422 8.654000 6.866225 48 H 7.059095 7.763632 8.680146 6.877079 6.150890 16 17 18 19 20 16 C 0.000000 17 C 2.371044 0.000000 18 C 6.649463 6.792870 0.000000 19 C 1.384972 2.785540 8.009155 0.000000 20 C 2.757393 1.390898 8.132006 2.427149 0.000000 21 C 3.421377 4.133812 6.903089 4.135555 4.751526 22 C 6.638748 7.243894 1.376590 7.999425 8.520662 23 C 2.366453 2.386050 8.642014 1.387450 1.386768 24 C 7.934979 7.788259 1.463965 9.283330 9.156598 25 C 4.581706 4.132974 7.397143 5.174876 4.769217 26 C 9.124697 9.126715 2.503429 10.491364 10.495174 27 C 8.181065 7.619355 2.481896 9.472909 8.981765 28 C 10.335547 10.139373 3.772499 11.692482 11.517757 29 C 9.509196 8.800309 3.758850 10.783965 10.150993 30 C 10.517053 10.001414 4.270232 11.834425 11.369961 31 C 11.866205 11.226516 5.693742 13.168654 12.584077 32 H 2.766379 3.855911 4.307177 3.996971 4.828550 33 H 4.136934 4.466808 3.676937 5.460621 5.719503 34 H 2.953264 4.196850 4.705181 4.237972 5.199431 35 H 4.553091 3.798374 4.081169 5.573996 4.957215 36 H 3.367232 2.975389 5.333844 4.153752 3.826794 37 H 4.563707 4.606353 4.287921 5.530277 5.561745 38 H 3.979912 2.860476 4.932912 5.028381 4.173367 39 H 3.352299 1.084735 6.571584 3.870232 2.148694 40 H 2.153667 3.868262 8.671037 1.082776 3.412715 41 H 3.841008 2.165403 8.894117 3.401872 1.083714 42 H 3.331493 4.630166 7.137787 3.976968 5.134293 43 H 7.549895 8.274496 2.220948 8.901728 9.539472 44 H 5.462334 4.662304 8.132210 5.931686 5.182966 45 H 9.214054 9.486568 2.733369 10.587962 10.833597 46 H 7.446288 6.689529 2.673383 8.688072 8.033664 47 H 11.252343 11.156219 4.648049 12.620132 12.535257 48 H 9.876213 8.915827 4.628656 11.093335 10.228394 21 22 23 24 25 21 C 0.000000 22 C 6.815047 0.000000 23 C 4.729921 8.825744 0.000000 24 C 7.997486 2.532172 9.803817 0.000000 25 C 2.087021 7.655534 5.234816 8.214253 0.000000 26 C 8.987819 3.011155 11.089457 1.404440 9.272692 27 C 8.309881 3.777343 9.800495 1.404050 8.206327 28 C 10.102302 4.393772 12.207109 2.426223 10.191228 29 C 9.502062 4.953926 11.043729 2.426398 9.227307 30 C 10.344006 5.210206 12.194974 2.806375 10.177611 31 C 11.613099 6.609284 13.469813 4.229893 11.311038 32 H 4.781123 4.219955 4.858422 5.680510 5.932721 33 H 3.260312 3.769290 6.108831 4.741325 3.891671 34 H 2.651707 4.419090 5.188511 6.011000 4.135077 35 H 6.316701 4.894972 5.712922 4.863892 6.502300 36 H 5.967325 5.808900 4.318728 6.363524 6.451537 37 H 6.875590 4.713369 5.945480 5.301238 7.531166 38 H 3.738993 5.590945 5.072262 5.673570 3.223796 39 H 4.611724 7.213159 3.373868 7.399937 4.185269 40 H 4.606207 8.514173 2.162762 10.006520 5.888455 41 H 5.573046 9.389083 2.144667 9.821505 5.261421 42 H 1.081313 6.853144 4.830586 8.341348 3.148008 43 H 7.526084 1.080771 9.791474 2.937821 8.430010 44 H 3.131400 8.499666 5.780638 8.823253 1.080900 45 H 9.028272 2.704244 11.306685 2.163992 9.525697 46 H 7.762324 4.049295 8.916047 2.147739 7.565056 47 H 10.916748 5.051092 13.186518 3.409822 11.060175 48 H 9.914662 5.899201 11.221563 3.410274 9.440580 26 27 28 29 30 26 C 0.000000 27 C 2.415089 0.000000 28 C 1.383467 2.789355 0.000000 29 C 2.788961 1.384545 2.428039 0.000000 30 C 2.413369 2.413500 1.404813 1.403570 0.000000 31 C 3.714407 3.715342 2.450964 2.450916 1.423519 32 H 6.798997 6.140892 8.067317 7.518860 8.390638 33 H 5.751020 5.162439 6.887693 6.402854 7.178314 34 H 6.975711 6.580742 8.233489 7.900918 8.651508 35 H 6.231796 4.606944 7.161962 5.796119 6.982972 36 H 7.682271 6.295940 8.731115 7.533952 8.673933 37 H 6.510736 5.409037 7.579080 6.651864 7.648058 38 H 6.948300 5.447611 7.844217 6.545432 7.675225 39 H 8.768394 7.055141 9.674954 8.146400 9.405334 40 H 11.156627 10.300564 12.404729 11.637596 12.633955 41 H 11.187463 9.513358 12.136809 10.605629 11.879405 42 H 9.269956 8.800133 10.460505 10.045424 10.822510 43 H 2.894588 4.317056 4.227505 5.309580 5.280436 44 H 9.883547 8.680126 10.703180 9.597898 10.578376 45 H 1.085525 3.404436 2.131211 3.874435 3.391435 46 H 3.394133 1.084441 3.873718 2.146554 3.399974 47 H 2.146511 3.874108 1.084767 3.410266 2.159388 48 H 3.873877 2.147809 3.410342 1.084932 2.157966 31 32 33 34 35 31 C 0.000000 32 H 9.786272 0.000000 33 H 8.502440 3.315947 0.000000 34 H 10.025716 2.572644 1.776903 0.000000 35 H 8.217287 3.060863 4.270989 4.712022 0.000000 36 H 9.944262 2.499037 4.734983 4.521141 1.773285 37 H 8.940437 2.487594 4.904021 4.844712 1.770697 38 H 8.859846 4.030094 2.556585 3.490120 3.458380 39 H 10.563693 4.307026 4.498348 4.648534 3.474110 40 H 13.993668 4.530405 6.142301 4.709779 6.456346 41 H 13.031230 5.804369 6.567631 6.201844 5.510972 42 H 12.135816 4.690863 3.654602 2.547157 6.703936 43 H 6.607974 5.156910 4.578207 5.173229 5.960395 44 H 11.628287 6.873591 4.779692 5.186878 7.114751 45 H 4.580087 6.824617 5.860072 6.905212 6.723384 46 H 4.594543 5.578373 4.759155 6.149821 3.697728 47 H 2.673393 8.943728 7.731996 9.032690 8.198345 48 H 2.673180 8.052237 6.953633 8.489540 5.986426 36 37 38 39 40 36 H 0.000000 37 H 1.771154 0.000000 38 H 3.959903 4.800190 0.000000 39 H 3.117976 4.655224 2.385247 0.000000 40 H 4.968919 6.193989 6.005157 4.952924 0.000000 41 H 4.490995 6.257659 4.725312 2.500164 4.299899 42 H 6.184309 6.994047 4.550879 5.272959 4.211056 43 H 6.856021 5.696364 6.563471 8.263868 9.350160 44 H 7.141001 8.291278 3.745659 4.553067 6.674350 45 H 8.016318 6.781821 7.400282 9.240396 11.165895 46 H 5.432543 4.733109 4.628467 6.071353 9.565860 47 H 9.731604 8.522956 8.840708 10.718543 13.294894 48 H 7.757975 7.018201 6.709315 8.159936 12.002253 41 42 43 44 45 41 H 0.000000 42 H 6.045117 0.000000 43 H 10.426872 7.497295 0.000000 44 H 5.473026 4.164223 9.276289 0.000000 45 H 11.599877 9.194447 2.217869 10.212116 0.000000 46 H 8.515923 8.307128 4.797088 8.012688 4.297199 47 H 13.177227 11.231893 4.671993 11.578700 2.455646 48 H 10.578004 10.538249 6.334690 9.708965 4.959328 46 47 48 46 H 0.000000 47 H 4.958483 0.000000 48 H 2.480125 4.305234 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932251 0.0607789 0.0594235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.1531857188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-56809.chk" B after Tr= -0.000270 -0.002983 0.000272 Rot= 1.000000 -0.000008 -0.000002 -0.000097 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3602 775. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1632 1470. Error on total polarization charges = 0.00822 SCF Done: E(RM06L) = -1795.28598328 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000191651 -0.000023395 -0.000078875 2 9 0.000143376 0.000054062 0.000029534 3 9 0.000100643 0.000015876 0.000041535 4 8 0.000043022 -0.000097856 0.000009045 5 7 -0.000074334 -0.000138372 0.000013384 6 7 0.000049692 -0.000013617 0.000165584 7 7 -0.000021921 0.000120266 0.000206997 8 7 0.000144442 -0.000132113 -0.000119215 9 7 -0.000190740 -0.000049522 0.000124334 10 6 0.000089975 -0.000152748 -0.000055186 11 6 0.000038798 0.000146008 -0.000225990 12 6 -0.000097895 0.000101045 -0.000136075 13 6 0.000046812 0.000002853 -0.000156978 14 6 0.000023010 0.000100127 -0.000027135 15 6 0.000222439 -0.000144920 0.000090103 16 6 0.000040597 0.000031485 0.000053515 17 6 0.000122917 -0.000039270 0.000191840 18 6 -0.000095359 0.000084429 -0.000151294 19 6 -0.000004468 0.000024589 -0.000108760 20 6 -0.000070565 -0.000051378 0.000068543 21 6 0.000178688 0.000321655 -0.000096585 22 6 0.000054606 -0.000034623 0.000018518 23 6 -0.000135385 0.000005648 -0.000099375 24 6 0.000068991 0.000003838 -0.000093758 25 6 -0.000255505 -0.000005765 0.000066399 26 6 -0.000083661 0.000055309 -0.000234914 27 6 -0.000098675 -0.000090202 0.000184894 28 6 -0.000218542 -0.000016076 -0.000203566 29 6 0.000101881 -0.000024449 0.000318146 30 6 0.000024294 -0.000006008 0.000064331 31 6 0.000400988 0.000111962 -0.000241288 32 1 -0.000071404 -0.000105148 0.000112583 33 1 0.000010641 -0.000057054 -0.000009456 34 1 -0.000097163 -0.000047770 0.000095509 35 1 -0.000050242 0.000028685 0.000120245 36 1 -0.000108624 0.000025384 -0.000027857 37 1 0.000007044 -0.000031787 0.000009559 38 1 0.000007507 0.000074204 -0.000030417 39 1 0.000071081 -0.000010179 0.000008058 40 1 0.000004877 0.000002514 -0.000025139 41 1 -0.000009102 0.000007259 0.000036189 42 1 -0.000069817 -0.000083592 0.000033004 43 1 0.000004881 -0.000013833 -0.000024276 44 1 -0.000023961 0.000044961 -0.000003482 45 1 -0.000040179 -0.000012066 0.000094617 46 1 -0.000116066 -0.000012197 0.000040497 47 1 0.000065722 0.000018711 -0.000048977 48 1 0.000058333 0.000013067 0.000001638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400988 RMS 0.000107542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314544 RMS 0.000092439 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= -2.72D-05 DEPred=-3.99D-05 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 6.06D-02 DXNew= 6.5379D-01 1.8175D-01 Trust test= 6.81D-01 RLast= 6.06D-02 DXMaxT set to 3.89D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00245 0.00289 0.00442 0.00725 0.00746 Eigenvalues --- 0.01052 0.01168 0.01264 0.01441 0.01614 Eigenvalues --- 0.01674 0.01712 0.01758 0.01772 0.01801 Eigenvalues --- 0.01954 0.02044 0.02045 0.02121 0.02128 Eigenvalues --- 0.02145 0.02155 0.02171 0.02173 0.02188 Eigenvalues --- 0.02208 0.02215 0.02229 0.02235 0.02252 Eigenvalues --- 0.02258 0.02268 0.02276 0.02346 0.02426 Eigenvalues --- 0.02462 0.02519 0.02563 0.03866 0.04529 Eigenvalues --- 0.04879 0.05374 0.05549 0.05643 0.05686 Eigenvalues --- 0.05929 0.06546 0.07193 0.09251 0.12649 Eigenvalues --- 0.14899 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16020 0.16091 0.16890 Eigenvalues --- 0.17048 0.18470 0.19589 0.21938 0.22146 Eigenvalues --- 0.22332 0.22688 0.23254 0.23634 0.23882 Eigenvalues --- 0.24069 0.24121 0.24673 0.24835 0.24879 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25227 Eigenvalues --- 0.25606 0.26468 0.28203 0.28803 0.29443 Eigenvalues --- 0.29977 0.31900 0.32566 0.33437 0.34183 Eigenvalues --- 0.34323 0.34489 0.34549 0.34813 0.35088 Eigenvalues --- 0.35242 0.35350 0.35379 0.35421 0.35452 Eigenvalues --- 0.35541 0.35660 0.35795 0.35895 0.35951 Eigenvalues --- 0.36469 0.38787 0.41399 0.41778 0.42220 Eigenvalues --- 0.42893 0.42989 0.44110 0.45122 0.45263 Eigenvalues --- 0.46431 0.46681 0.46890 0.47061 0.47242 Eigenvalues --- 0.47599 0.47984 0.48324 0.48808 0.50854 Eigenvalues --- 0.52331 0.52704 0.54300 0.55635 0.58121 Eigenvalues --- 0.60742 0.64094 1.22229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.38335055D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53038 0.43798 0.08615 -0.05451 Iteration 1 RMS(Cart)= 0.01343472 RMS(Int)= 0.00001814 Iteration 2 RMS(Cart)= 0.00005340 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32036 -0.00011 0.00026 -0.00076 -0.00050 3.31986 R2 3.23293 0.00015 -0.00004 0.00034 0.00031 3.23323 R3 2.56574 0.00006 0.00002 0.00000 0.00002 2.56576 R4 2.53889 -0.00011 -0.00007 0.00006 -0.00001 2.53889 R5 2.66670 0.00003 0.00034 -0.00036 -0.00002 2.66667 R6 1.84057 0.00007 0.00005 -0.00001 0.00004 1.84061 R7 2.57180 0.00000 0.00055 -0.00080 -0.00025 2.57155 R8 2.73726 0.00017 -0.00000 0.00029 0.00029 2.73755 R9 2.54383 -0.00004 -0.00024 0.00024 -0.00001 2.54382 R10 2.45805 -0.00015 0.00004 -0.00016 -0.00012 2.45793 R11 2.60393 -0.00025 0.00035 -0.00085 -0.00050 2.60342 R12 2.50941 0.00010 -0.00016 0.00034 0.00018 2.50959 R13 2.50348 -0.00011 0.00044 -0.00072 -0.00028 2.50321 R14 2.56165 -0.00024 0.00022 -0.00058 -0.00037 2.56129 R15 2.20977 -0.00023 0.00005 -0.00019 -0.00014 2.20963 R16 2.94546 -0.00008 0.00094 -0.00165 -0.00071 2.94474 R17 2.92119 0.00008 0.00020 -0.00002 0.00018 2.92137 R18 2.89107 -0.00031 -0.00002 -0.00073 -0.00075 2.89032 R19 2.88184 -0.00015 0.00016 -0.00061 -0.00045 2.88139 R20 2.83677 0.00001 0.00021 -0.00027 -0.00006 2.83672 R21 2.07065 0.00017 -0.00018 0.00064 0.00046 2.07111 R22 2.06712 -0.00001 -0.00004 0.00003 -0.00001 2.06711 R23 2.06113 0.00013 -0.00002 0.00022 0.00020 2.06133 R24 2.63618 -0.00015 -0.00020 0.00010 -0.00010 2.63607 R25 2.63972 -0.00026 0.00026 -0.00082 -0.00056 2.63916 R26 2.06173 -0.00011 -0.00004 -0.00016 -0.00020 2.06153 R27 2.06537 0.00010 -0.00002 0.00025 0.00023 2.06560 R28 2.06388 0.00004 -0.00005 0.00015 0.00010 2.06398 R29 2.61722 0.00004 -0.00009 0.00022 0.00012 2.61734 R30 2.62842 0.00008 -0.00007 0.00024 0.00017 2.62859 R31 2.04985 0.00004 -0.00005 0.00016 0.00011 2.04996 R32 2.60138 0.00005 -0.00014 0.00030 0.00016 2.60154 R33 2.76649 -0.00002 0.00013 -0.00025 -0.00011 2.76638 R34 2.62190 -0.00002 0.00015 -0.00026 -0.00010 2.62180 R35 2.04615 -0.00002 0.00004 -0.00010 -0.00006 2.04609 R36 2.62061 -0.00005 0.00016 -0.00033 -0.00016 2.62045 R37 2.04792 -0.00003 0.00007 -0.00018 -0.00010 2.04782 R38 2.04339 0.00009 0.00001 0.00015 0.00015 2.04354 R39 2.04236 -0.00002 0.00006 -0.00013 -0.00006 2.04230 R40 2.65401 -0.00016 0.00012 -0.00041 -0.00028 2.65372 R41 2.65327 -0.00028 0.00048 -0.00115 -0.00066 2.65261 R42 2.04260 0.00004 0.00012 -0.00009 0.00003 2.04263 R43 2.61437 0.00007 -0.00017 0.00035 0.00018 2.61455 R44 2.05135 0.00010 -0.00006 0.00026 0.00020 2.05155 R45 2.61641 0.00015 -0.00024 0.00059 0.00034 2.61675 R46 2.04930 0.00007 -0.00014 0.00035 0.00021 2.04950 R47 2.65471 -0.00019 0.00027 -0.00067 -0.00041 2.65431 R48 2.04991 0.00003 0.00001 0.00003 0.00004 2.04995 R49 2.65236 -0.00013 0.00013 -0.00037 -0.00024 2.65212 R50 2.05022 0.00001 0.00006 -0.00009 -0.00003 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Maximum Force 0.000315 0.000002 NO RMS Force 0.000092 0.000001 NO Maximum Displacement 0.051994 0.000006 NO RMS Displacement 0.013437 0.000004 NO Predicted change in Energy=-6.906179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757916 -1.460210 2.598204 2 9 0 -3.560458 -1.033524 1.726343 3 9 0 -6.949427 -0.995276 -1.511772 4 8 0 -0.805379 0.378020 -1.204322 5 7 0 -2.246774 1.999983 0.848654 6 7 0 1.597729 -1.027305 0.203918 7 7 0 -2.026079 2.782067 -0.242874 8 7 0 -3.921815 3.421984 0.829783 9 7 0 8.780629 0.616250 -1.734011 10 6 0 -1.521328 -0.152321 -0.110029 11 6 0 -0.844258 -1.507122 0.256528 12 6 0 -1.419602 0.832832 1.076982 13 6 0 -2.984936 -0.391872 -0.483953 14 6 0 -0.761433 -2.422798 -0.959857 15 6 0 0.514687 -1.314536 0.864439 16 6 0 -3.938699 -0.818773 0.440155 17 6 0 -3.439003 -0.178349 -1.787287 18 6 0 2.686752 -0.898260 1.037799 19 6 0 -5.272153 -1.028462 0.129896 20 6 0 -4.766525 -0.376294 -2.152464 21 6 0 -3.382833 2.387713 1.457841 22 6 0 2.414268 -1.095482 2.372749 23 6 0 -5.661918 -0.799202 -1.181739 24 6 0 3.993581 -0.576088 0.462109 25 6 0 -3.059761 3.614618 -0.198222 26 6 0 5.146133 -0.484157 1.259105 27 6 0 4.111668 -0.351761 -0.918508 28 6 0 6.374928 -0.177928 0.701858 29 6 0 5.336193 -0.045277 -1.487785 30 6 0 6.480965 0.044756 -0.680916 31 6 0 7.743229 0.358840 -1.259910 32 1 0 -1.485451 -1.969793 1.015467 33 1 0 -0.378258 1.151551 1.179763 34 1 0 -1.743976 0.380023 2.014856 35 1 0 -0.116237 -1.982889 -1.721628 36 1 0 -1.752592 -2.581883 -1.392404 37 1 0 -0.349804 -3.394523 -0.678367 38 1 0 -1.054298 1.316929 -1.276316 39 1 0 -2.716399 0.147210 -2.527982 40 1 0 -5.976601 -1.355568 0.884277 41 1 0 -5.107510 -0.208268 -3.167262 42 1 0 -3.761304 1.897754 2.344471 43 1 0 3.087762 -1.052141 3.216859 44 1 0 -3.183331 4.393465 -0.937480 45 1 0 5.084459 -0.657380 2.329052 46 1 0 3.222907 -0.421911 -1.536112 47 1 0 7.259008 -0.110357 1.326837 48 1 0 5.416927 0.126535 -2.555964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426122 0.000000 3 F 8.747068 4.687426 0.000000 4 O 4.503575 4.262829 6.303157 0.000000 5 N 4.905306 3.420273 6.054596 2.987155 0.000000 6 N 2.573965 5.378169 8.717711 3.119777 4.935621 7 N 5.815434 4.559700 6.333859 2.862505 1.360807 8 N 6.990209 4.559161 5.844783 4.807855 2.197318 9 N 9.351133 12.922779 15.813951 9.603586 11.410017 10 C 3.773599 2.882157 5.669190 1.411143 2.465311 11 C 2.837712 3.124482 6.376673 2.385237 3.823277 12 C 3.509095 2.913455 6.373585 2.405924 1.448650 13 C 4.964875 2.372415 4.139770 2.421184 2.835788 14 C 3.986828 4.120716 6.374457 2.811811 5.003793 15 C 1.756793 4.174763 7.839726 2.981123 4.314157 16 C 5.208341 1.357742 3.592444 3.735547 3.312834 17 C 6.204017 3.618242 3.614741 2.754155 3.621426 18 C 2.543828 6.286495 9.968233 4.341772 5.724969 19 C 6.529983 2.340634 2.347216 4.869332 4.340623 20 C 7.366354 4.114814 2.357687 4.142299 4.582854 21 C 5.766519 3.436351 5.743153 4.215358 1.346132 22 C 1.710953 6.009911 10.137965 5.033168 5.799145 23 C 7.479249 3.595550 1.343520 4.997232 4.860158 24 C 3.976695 7.672746 11.127504 5.168881 6.762217 25 C 6.938915 5.055677 6.173008 4.070631 2.089006 26 C 4.690662 8.736409 12.419403 6.498640 7.809897 27 C 4.984333 8.143805 11.095670 4.979119 7.005951 28 C 6.065575 10.024645 13.531691 7.449793 8.893739 29 C 6.297456 9.510922 12.322318 6.162665 8.194109 30 C 6.765415 10.382088 13.496200 7.312717 9.073914 31 C 8.184656 11.774113 14.757073 8.548811 10.341158 32 H 2.792388 2.384868 6.098496 3.301847 4.045561 33 H 3.181850 3.898680 7.418456 2.542567 2.078658 34 H 3.160098 2.319690 6.436246 3.353219 2.058422 35 H 4.438275 4.965123 6.907380 2.513248 5.196999 36 H 4.846210 3.923312 5.434949 3.113456 5.124456 37 H 3.962893 4.654593 7.071490 3.836178 5.918697 38 H 5.099856 4.563051 6.336740 0.974009 2.530625 39 H 6.397847 4.495092 4.500721 2.336096 3.880076 40 H 6.949980 2.578863 2.610987 5.840301 5.017231 41 H 8.319325 5.198248 2.598593 4.764997 5.402570 42 H 5.635925 3.002468 5.779650 4.862202 2.131131 43 H 2.444880 6.813282 11.095420 6.062075 6.586435 44 H 7.893035 6.057259 6.599380 4.674362 3.129884 45 H 4.408622 8.674060 12.636475 6.946004 7.937262 46 H 4.924106 7.551935 10.188510 4.120324 6.439728 47 H 6.760376 10.866126 14.516212 8.466382 9.748953 48 H 7.126682 10.013857 12.460959 6.372383 8.592645 6 7 8 9 10 6 N 0.000000 7 N 5.276639 0.000000 8 N 7.117109 2.270220 0.000000 9 N 7.619114 11.122014 13.258856 0.000000 10 C 3.254639 2.980446 4.406954 10.457454 0.000000 11 C 2.489236 4.476968 5.839183 10.055317 1.558291 12 C 3.650567 2.430915 3.609139 10.582689 1.545920 13 C 4.677367 3.324366 4.141152 11.874657 1.529494 14 C 2.977821 5.404074 6.881301 10.044205 2.540613 15 C 1.300681 4.946088 6.489866 8.877256 2.538835 16 C 5.545388 4.134089 4.258651 12.983358 2.567205 17 C 5.482180 3.625691 4.477115 12.245555 2.547813 18 C 1.377673 6.115203 7.898161 6.863819 4.425141 19 C 6.870280 5.019570 4.703161 14.270946 3.859258 20 C 6.817630 4.596936 4.902474 13.589909 3.840964 21 C 6.167711 2.211046 1.324641 12.699441 3.517839 22 C 2.318451 6.449307 7.933107 7.766985 4.747911 23 C 7.394224 5.189054 4.989247 14.522247 4.325679 24 C 2.451605 6.928962 8.875429 5.400041 5.560678 25 C 6.587972 1.328018 1.355374 12.310309 4.069937 26 C 3.741604 8.022767 9.882810 4.835204 6.814666 27 C 2.834800 6.924544 9.046244 4.837487 5.694213 28 C 4.877604 8.957177 10.908650 3.514480 7.937927 29 C 4.219283 7.984155 10.154001 3.516018 6.995374 30 C 5.077228 8.947321 11.041092 2.593081 8.025051 31 C 6.467717 10.116609 12.240218 1.169286 9.349628 32 H 3.324590 4.945288 5.919595 10.937991 2.138044 33 H 3.099066 2.719888 4.223049 9.626101 2.161077 34 H 4.053031 3.308586 3.924399 11.174843 2.201840 35 H 2.749281 5.342192 7.085532 9.268759 2.814695 36 H 4.023630 5.492556 6.759442 11.013332 2.756943 37 H 3.189833 6.414812 7.842100 10.028235 3.493901 38 H 3.836636 2.039361 4.133953 9.870472 1.933143 39 H 5.239700 3.555381 4.842702 11.533951 2.713745 40 H 7.611906 5.830705 5.200973 15.116856 4.720795 41 H 7.549563 5.195129 5.528198 13.986223 4.712802 42 H 6.469711 3.238420 2.154836 13.250522 3.904467 43 H 3.361343 7.267893 8.651595 7.726796 5.755134 44 H 7.317518 2.101979 2.147639 12.571323 4.910306 45 H 4.100039 8.306885 10.000099 5.638465 7.059789 46 H 2.456708 6.284091 8.451038 5.657315 4.961266 47 H 5.843956 9.851038 11.736068 3.494578 8.897227 48 H 4.851244 8.234110 10.465914 3.497130 7.362047 11 12 13 14 15 11 C 0.000000 12 C 2.545496 0.000000 13 C 2.524796 2.527189 0.000000 14 C 1.524768 3.896284 3.048789 0.000000 15 C 1.501125 2.897902 3.862231 2.486922 0.000000 16 C 3.175391 3.078830 1.394950 3.824651 4.500938 17 C 3.560269 3.647534 1.396584 3.590484 4.894306 18 C 3.667306 4.456497 5.894083 4.266712 2.218380 19 C 4.455491 4.382183 2.452227 4.845445 5.840283 20 C 4.739851 4.805538 2.440948 4.653091 6.154120 21 C 4.801797 2.533176 3.413939 5.988157 5.408274 22 C 3.907152 4.482853 6.148758 4.790940 2.435445 23 C 5.077362 5.075686 2.796257 5.167209 6.527086 24 C 4.930900 5.627226 7.044761 5.295515 3.579089 25 C 5.598881 3.471973 4.017362 6.504829 6.180816 26 C 6.159254 6.698993 8.316312 6.601625 4.721820 27 C 5.222718 5.998349 7.110010 5.295094 4.128452 28 C 7.354029 7.868740 9.437107 7.663445 5.971662 29 C 6.586167 7.279414 8.388623 6.565999 5.512794 30 C 7.546259 8.132050 9.478012 7.656302 6.311282 31 C 8.917755 9.468010 10.782356 8.953034 7.717829 32 H 1.095985 2.804074 2.643209 2.152051 2.110148 33 H 2.852729 1.093867 3.456136 4.183392 2.641660 34 H 2.731763 1.090809 2.894797 4.203584 3.049024 35 H 2.160895 4.178428 3.506082 1.090913 2.744540 36 H 2.167753 4.227177 2.672097 1.093069 3.440939 37 H 2.163514 4.700664 3.999704 1.092210 2.730190 38 H 3.220092 2.430187 2.697258 3.764502 3.737533 39 H 3.741019 3.891982 2.130910 3.589687 4.907661 40 H 5.172811 5.058900 3.427948 5.633631 6.491448 41 H 5.620024 5.718230 3.426248 5.353986 7.006249 42 H 4.945891 2.867778 3.720902 6.211681 5.549179 43 H 4.942808 5.333716 7.142102 5.842941 3.496205 44 H 6.458626 4.454986 4.810873 7.233778 7.035874 45 H 6.337752 6.789052 8.549773 6.935998 4.843528 46 H 4.575268 5.473165 6.296448 4.495618 3.727450 47 H 8.292132 8.733288 10.406565 8.654700 6.866566 48 H 7.055593 7.774013 8.669099 6.871592 6.148805 16 17 18 19 20 16 C 0.000000 17 C 2.370936 0.000000 18 C 6.652827 6.784119 0.000000 19 C 1.385037 2.785448 8.011580 0.000000 20 C 2.757309 1.390989 8.124135 2.426963 0.000000 21 C 3.409725 4.137474 6.914761 4.123496 4.752751 22 C 6.646178 7.239325 1.376675 8.007244 8.518132 23 C 2.366518 2.386105 8.639239 1.387395 1.386681 24 C 7.936022 7.775685 1.463904 9.282716 9.144143 25 C 4.564538 4.129837 7.410549 5.153690 4.760198 26 C 9.127805 9.114745 2.503799 10.493429 10.483855 27 C 8.177560 7.602466 2.481166 9.466423 8.963568 28 C 10.336832 10.124678 3.772848 11.692094 11.502977 29 C 9.504676 8.781314 3.758416 10.775924 10.129969 30 C 10.515317 9.983967 4.270751 11.829835 11.351157 31 C 11.863577 11.207543 5.694535 13.162687 12.563082 32 H 2.770245 3.857599 4.307664 4.001181 4.831197 33 H 4.135933 4.465443 3.690009 5.459385 5.717948 34 H 2.955267 4.200142 4.713810 4.240865 5.203304 35 H 4.543092 3.781726 4.080148 5.560804 4.938820 36 H 3.353490 2.962581 5.333690 4.137369 3.811312 37 H 4.556945 4.595283 4.289199 5.520964 5.548882 38 H 3.978350 2.860729 4.925206 5.026787 4.173161 39 H 3.352161 1.084793 6.557579 3.870194 2.148974 40 H 2.153703 3.868140 8.676773 1.082745 3.412486 41 H 3.840871 2.165442 8.883082 3.401628 1.083660 42 H 3.322259 4.635246 7.148602 3.968595 5.138501 43 H 7.558816 8.270650 2.220988 8.911682 9.538145 44 H 5.443885 4.657148 8.146285 5.907602 5.170425 45 H 9.220160 9.477506 2.733926 10.594026 10.826120 46 H 7.439875 6.671092 2.671964 8.678107 8.013301 47 H 11.255075 11.142255 4.648641 12.621632 12.521569 48 H 9.869046 8.894454 4.628088 11.081709 10.203839 21 22 23 24 25 21 C 0.000000 22 C 6.824667 0.000000 23 C 4.724197 8.828757 0.000000 24 C 8.011683 2.532695 9.796972 0.000000 25 C 2.086196 7.665503 5.217310 8.230898 0.000000 26 C 9.001688 3.012807 11.084716 1.404290 9.287651 27 C 8.325821 3.777123 9.787363 1.403699 8.226808 28 C 10.117703 4.395522 12.199163 2.426279 10.208179 29 C 9.519325 4.954220 11.028168 2.426201 9.249316 30 C 10.361382 5.211817 12.182475 2.806961 10.198155 31 C 11.631498 6.611285 13.455301 4.230757 11.332779 32 H 4.773218 4.220716 4.862188 5.680529 5.927659 33 H 3.260812 3.777642 6.107306 4.755285 3.893071 34 H 2.650837 4.426760 5.192211 6.020360 4.134200 35 H 6.315206 4.894371 5.696241 4.861933 6.505166 36 H 5.956380 5.809345 4.301762 6.362462 6.444484 37 H 6.870000 4.715399 5.933601 5.301816 7.530103 38 H 3.747568 5.582684 5.071204 5.664513 3.234740 39 H 4.620690 7.203138 3.374040 7.381573 4.191491 40 H 4.590073 8.525836 2.162636 10.009513 5.863660 41 H 5.577204 9.383817 2.144498 9.804972 5.255752 42 H 1.081394 6.862795 4.829085 8.354724 3.147232 43 H 7.536268 1.080737 9.796353 2.938670 8.439991 44 H 3.130560 8.509952 5.759067 8.841005 1.080914 45 H 9.040278 2.706244 11.306209 2.163816 9.537578 46 H 7.777759 4.048060 8.899890 2.147229 7.586530 47 H 10.931893 5.053307 13.180204 3.409938 11.076021 48 H 9.932740 5.899279 11.202065 3.410038 9.464666 26 27 28 29 30 26 C 0.000000 27 C 2.414466 0.000000 28 C 1.383560 2.788934 0.000000 29 C 2.788215 1.384727 2.427160 0.000000 30 C 2.413546 2.413968 1.404598 1.403441 0.000000 31 C 3.714969 3.716147 2.451306 2.451339 1.423796 32 H 6.800322 6.138895 8.068129 7.516972 8.390466 33 H 5.762007 5.179008 6.899379 6.418968 7.192778 34 H 6.985096 6.590046 8.243294 7.910636 8.661943 35 H 6.230851 4.602256 7.160056 5.791201 6.979792 36 H 7.682666 6.291865 8.730493 7.529564 8.671615 37 H 6.513781 5.405627 7.581130 6.648546 7.647749 38 H 6.936686 5.440566 7.832061 6.537484 7.665058 39 H 8.749860 7.032914 9.653487 8.121779 9.381559 40 H 11.163112 10.297128 12.408884 11.632835 12.633356 41 H 11.171662 9.490560 12.116823 10.579137 11.854901 42 H 9.284069 8.814252 10.476155 10.061113 10.839309 43 H 2.896946 4.317427 4.230241 5.310639 5.282959 44 H 9.899301 8.702560 10.721259 9.622243 10.600741 45 H 1.085632 3.403876 2.131419 3.873795 3.391626 46 H 3.393510 1.084551 3.873406 2.147129 3.400600 47 H 2.146755 3.873706 1.084786 3.409333 2.158814 48 H 3.873116 2.147959 3.409380 1.084917 2.157469 31 32 33 34 35 31 C 0.000000 32 H 9.786134 0.000000 33 H 8.516980 3.315971 0.000000 34 H 10.036514 2.566564 1.777027 0.000000 35 H 8.213896 3.060491 4.279186 4.711072 0.000000 36 H 9.941631 2.498772 4.737443 4.514685 1.773369 37 H 8.939973 2.487694 4.911237 4.841938 1.770779 38 H 8.849559 4.029977 2.552784 3.490740 3.459344 39 H 10.538340 4.307316 4.496996 4.651579 3.456641 40 H 13.991801 4.534855 6.141206 4.712282 6.444233 41 H 13.003888 5.806677 6.565939 6.205948 5.491078 42 H 12.153769 4.680136 3.654909 2.545930 6.699183 43 H 6.611029 5.157760 4.584682 5.180888 5.959912 44 H 11.652119 6.869342 4.781334 5.186111 7.118978 45 H 4.580657 6.827273 5.868081 6.913931 6.724003 46 H 4.595560 5.574508 4.777044 6.158117 3.690658 47 H 2.673177 8.945392 7.742214 9.042543 8.197180 48 H 2.673089 8.049381 6.970687 8.499129 5.980108 36 37 38 39 40 36 H 0.000000 37 H 1.771453 0.000000 38 H 3.962553 4.801212 0.000000 39 H 3.109085 4.643891 2.386941 0.000000 40 H 4.952714 6.185470 6.003289 4.952856 0.000000 41 H 4.476566 6.243603 4.725508 2.500491 4.299603 42 H 6.169789 6.984559 4.557997 5.281764 4.198073 43 H 6.856707 5.698807 6.554218 8.254085 9.364597 44 H 7.135086 8.291488 3.756683 4.558334 6.646243 45 H 8.018616 6.787321 7.387889 9.224507 11.176846 46 H 5.426023 4.726142 4.624451 6.048393 9.558293 47 H 9.731991 8.526466 8.827492 10.697416 13.301420 48 H 7.751864 7.012732 6.703080 8.133400 11.993513 41 42 43 44 45 41 H 0.000000 42 H 6.052008 0.000000 43 H 10.422648 7.508171 0.000000 44 H 5.463547 4.163392 9.286537 0.000000 45 H 11.588243 9.207413 2.220548 10.224364 0.000000 46 H 8.491298 8.319794 4.796476 8.036548 4.296546 47 H 13.158164 11.247905 4.675301 11.595430 2.456082 48 H 10.547490 10.554212 6.335595 9.736047 4.958673 46 47 48 46 H 0.000000 47 H 4.958190 0.000000 48 H 2.480849 4.304129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2929936 0.0607376 0.0594680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4696490244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= 0.000397 0.000477 -0.001284 Rot= 1.000000 -0.000157 0.000041 0.000034 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2451 935. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2415 911. Error on total polarization charges = 0.00822 SCF Done: E(RM06L) = -1795.28598808 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000050624 0.000024862 -0.000063259 2 9 0.000074630 0.000109313 0.000043724 3 9 0.000092554 0.000029431 0.000035235 4 8 0.000007019 0.000284126 -0.000023960 5 7 0.000116369 0.000002210 0.000141483 6 7 -0.000069095 -0.000029489 0.000118253 7 7 -0.000112296 -0.000047943 0.000000348 8 7 0.000299449 -0.000154521 -0.000054138 9 7 -0.000100181 -0.000008331 -0.000012639 10 6 0.000029220 -0.000038945 0.000022262 11 6 0.000011496 -0.000035873 -0.000056466 12 6 -0.000121424 0.000006876 0.000039882 13 6 -0.000074326 -0.000017512 -0.000004189 14 6 -0.000003316 -0.000085641 -0.000070691 15 6 -0.000026440 0.000068733 0.000033948 16 6 -0.000027905 -0.000017870 -0.000023326 17 6 -0.000038540 0.000028616 -0.000030716 18 6 -0.000049080 0.000006617 0.000019942 19 6 0.000074334 0.000019467 0.000027946 20 6 0.000013608 -0.000021560 0.000035751 21 6 -0.000122029 -0.000126801 0.000144070 22 6 0.000093577 -0.000002897 -0.000004222 23 6 -0.000128784 -0.000027695 -0.000101537 24 6 0.000074441 -0.000012904 0.000047441 25 6 -0.000031067 0.000258978 -0.000232006 26 6 0.000031900 0.000034541 -0.000052700 27 6 0.000028113 -0.000004766 -0.000145884 28 6 -0.000093785 -0.000026920 0.000029109 29 6 -0.000042270 -0.000018393 0.000117000 30 6 -0.000032617 0.000018802 -0.000112055 31 6 0.000149815 0.000009601 0.000071083 32 1 -0.000026362 -0.000016771 0.000024620 33 1 0.000031068 -0.000042118 0.000002518 34 1 -0.000029962 -0.000038254 0.000049789 35 1 0.000001286 0.000015667 0.000018588 36 1 0.000027364 -0.000013212 0.000003870 37 1 0.000009360 0.000002973 -0.000020608 38 1 -0.000038946 -0.000069851 -0.000061535 39 1 0.000018600 0.000004544 0.000028003 40 1 -0.000010064 -0.000003265 -0.000005757 41 1 -0.000009630 0.000003085 -0.000006829 42 1 -0.000008763 -0.000102592 0.000010539 43 1 0.000033078 -0.000025115 0.000000376 44 1 0.000003564 0.000040881 -0.000026316 45 1 -0.000012735 0.000004190 0.000039394 46 1 0.000008661 0.000008505 0.000020106 47 1 0.000023513 -0.000000256 0.000014510 48 1 0.000007223 0.000007477 -0.000030960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299449 RMS 0.000071349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281354 RMS 0.000057648 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= -4.81D-06 DEPred=-6.91D-06 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 6.5379D-01 1.0520D-01 Trust test= 6.96D-01 RLast= 3.51D-02 DXMaxT set to 3.89D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00255 0.00401 0.00445 0.00619 0.00729 Eigenvalues --- 0.00989 0.01106 0.01262 0.01448 0.01602 Eigenvalues --- 0.01677 0.01703 0.01759 0.01801 0.01845 Eigenvalues --- 0.01954 0.02044 0.02044 0.02121 0.02129 Eigenvalues --- 0.02150 0.02171 0.02172 0.02174 0.02190 Eigenvalues --- 0.02208 0.02215 0.02230 0.02236 0.02257 Eigenvalues --- 0.02262 0.02272 0.02312 0.02358 0.02423 Eigenvalues --- 0.02465 0.02520 0.02691 0.03859 0.04676 Eigenvalues --- 0.04924 0.05387 0.05562 0.05648 0.05687 Eigenvalues --- 0.05915 0.06520 0.07553 0.09267 0.12662 Eigenvalues --- 0.14968 0.15891 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16030 0.16066 0.16810 Eigenvalues --- 0.17296 0.18977 0.19720 0.21866 0.21930 Eigenvalues --- 0.22336 0.22693 0.23070 0.23443 0.23664 Eigenvalues --- 0.24052 0.24461 0.24624 0.24801 0.24877 Eigenvalues --- 0.24980 0.25000 0.25000 0.25000 0.25376 Eigenvalues --- 0.26184 0.27844 0.28146 0.28849 0.29576 Eigenvalues --- 0.30391 0.32111 0.32839 0.33370 0.34090 Eigenvalues --- 0.34324 0.34501 0.34546 0.34786 0.35062 Eigenvalues --- 0.35207 0.35366 0.35378 0.35418 0.35516 Eigenvalues --- 0.35565 0.35661 0.35784 0.35897 0.36043 Eigenvalues --- 0.36594 0.39310 0.41403 0.41588 0.42218 Eigenvalues --- 0.42848 0.42921 0.43698 0.45016 0.45630 Eigenvalues --- 0.46484 0.46685 0.46917 0.47026 0.47157 Eigenvalues --- 0.47555 0.48018 0.48458 0.48782 0.51206 Eigenvalues --- 0.52299 0.52753 0.54312 0.55546 0.58836 Eigenvalues --- 0.60995 0.64161 1.22039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-9.21568032D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17596 -0.24928 -0.21123 0.06450 0.22005 Iteration 1 RMS(Cart)= 0.00411305 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31986 -0.00003 0.00091 -0.00117 -0.00026 3.31960 R2 3.23323 0.00008 0.00101 -0.00087 0.00014 3.23337 R3 2.56576 0.00005 0.00085 -0.00085 -0.00000 2.56576 R4 2.53889 -0.00010 -0.00130 0.00131 0.00001 2.53889 R5 2.66667 0.00013 -0.00126 0.00139 0.00013 2.66680 R6 1.84061 -0.00005 -0.00001 -0.00002 -0.00004 1.84058 R7 2.57155 0.00015 -0.00049 0.00048 -0.00001 2.57154 R8 2.73755 -0.00017 -0.00057 0.00051 -0.00006 2.73749 R9 2.54382 -0.00010 0.00090 -0.00099 -0.00009 2.54373 R10 2.45793 -0.00008 -0.00106 0.00102 -0.00003 2.45790 R11 2.60342 0.00000 -0.00082 0.00067 -0.00015 2.60328 R12 2.50959 -0.00002 0.00034 -0.00030 0.00004 2.50963 R13 2.50321 0.00005 -0.00139 0.00137 -0.00002 2.50318 R14 2.56129 0.00004 -0.00069 0.00063 -0.00006 2.56122 R15 2.20963 -0.00009 -0.00031 0.00025 -0.00006 2.20957 R16 2.94474 0.00006 -0.00013 -0.00009 -0.00022 2.94452 R17 2.92137 -0.00009 0.00002 -0.00006 -0.00004 2.92133 R18 2.89032 -0.00000 -0.00025 0.00002 -0.00023 2.89010 R19 2.88139 0.00010 -0.00026 0.00021 -0.00004 2.88135 R20 2.83672 0.00002 -0.00037 0.00038 0.00001 2.83672 R21 2.07111 0.00004 0.00072 -0.00054 0.00019 2.07130 R22 2.06711 0.00002 0.00018 -0.00018 0.00001 2.06712 R23 2.06133 0.00007 0.00024 -0.00015 0.00009 2.06142 R24 2.63607 -0.00010 -0.00031 0.00024 -0.00007 2.63600 R25 2.63916 -0.00001 -0.00039 0.00019 -0.00020 2.63897 R26 2.06153 -0.00001 -0.00019 0.00013 -0.00006 2.06146 R27 2.06560 -0.00003 0.00016 -0.00011 0.00004 2.06565 R28 2.06398 -0.00000 0.00010 -0.00007 0.00003 2.06401 R29 2.61734 -0.00004 -0.00005 0.00007 0.00002 2.61736 R30 2.62859 0.00001 -0.00014 0.00021 0.00008 2.62866 R31 2.04996 -0.00001 0.00016 -0.00013 0.00003 2.04999 R32 2.60154 -0.00003 0.00007 -0.00003 0.00004 2.60158 R33 2.76638 0.00005 -0.00005 0.00005 0.00000 2.76638 R34 2.62180 0.00005 0.00012 -0.00013 -0.00001 2.62178 R35 2.04609 0.00001 -0.00002 0.00000 -0.00002 2.04608 R36 2.62045 0.00001 0.00003 -0.00009 -0.00006 2.62039 R37 2.04782 0.00001 -0.00002 -0.00001 -0.00003 2.04779 R38 2.04354 0.00005 0.00025 -0.00016 0.00009 2.04363 R39 2.04230 0.00002 -0.00001 0.00001 -0.00000 2.04229 R40 2.65372 -0.00003 -0.00063 0.00053 -0.00009 2.65363 R41 2.65261 0.00008 -0.00063 0.00047 -0.00016 2.65245 R42 2.04263 0.00005 -0.00002 0.00007 0.00005 2.04268 R43 2.61455 -0.00006 0.00014 -0.00012 0.00002 2.61457 R44 2.05155 0.00004 0.00042 -0.00034 0.00009 2.05163 R45 2.61675 -0.00005 0.00022 -0.00013 0.00009 2.61684 R46 2.04950 -0.00002 0.00024 -0.00019 0.00005 2.04955 R47 2.65431 0.00003 -0.00052 0.00041 -0.00011 2.65420 R48 2.04995 0.00003 0.00016 -0.00014 0.00003 2.04998 R49 2.65212 -0.00001 -0.00038 0.00030 -0.00008 2.65204 R50 2.05020 0.00003 0.00013 -0.00012 0.00001 2.05021 R51 2.69058 0.00002 0.00081 -0.00064 0.00017 2.69075 A1 1.55711 0.00004 -0.00077 0.00077 -0.00000 1.55711 A2 1.86496 0.00004 -0.00004 -0.00008 -0.00012 1.86484 A3 2.09078 -0.00004 -0.00039 0.00034 -0.00005 2.09073 A4 1.91169 0.00006 -0.00038 0.00042 0.00004 1.91173 A5 2.26871 -0.00002 0.00059 -0.00071 -0.00013 2.26859 A6 1.95144 0.00008 0.00065 -0.00060 0.00005 1.95149 A7 1.77940 0.00011 -0.00077 0.00080 0.00002 1.77942 A8 1.78421 0.00028 -0.00083 0.00095 0.00012 1.78433 A9 1.86368 0.00008 -0.00007 0.00039 0.00032 1.86400 A10 1.89921 0.00003 -0.00040 0.00041 0.00001 1.89922 A11 1.93347 -0.00001 -0.00014 0.00011 -0.00003 1.93344 A12 1.92286 -0.00011 0.00058 -0.00054 0.00005 1.92290 A13 1.91465 0.00006 -0.00118 0.00100 -0.00018 1.91447 A14 1.92889 -0.00005 0.00118 -0.00132 -0.00014 1.92876 A15 1.93699 0.00011 -0.00113 0.00107 -0.00006 1.93693 A16 1.95742 -0.00010 -0.00044 0.00036 -0.00008 1.95734 A17 1.85013 -0.00002 0.00011 -0.00009 0.00002 1.85016 A18 1.92937 0.00000 -0.00040 0.00048 0.00008 1.92944 A19 1.90782 -0.00002 0.00144 -0.00142 0.00001 1.90784 A20 1.87901 0.00001 0.00057 -0.00054 0.00003 1.87904 A21 1.93353 -0.00013 0.00038 -0.00053 -0.00015 1.93339 A22 1.90037 0.00003 0.00056 -0.00046 0.00009 1.90046 A23 1.87567 0.00008 0.00026 -0.00020 0.00007 1.87573 A24 1.89702 0.00003 -0.00155 0.00151 -0.00004 1.89698 A25 1.95636 0.00000 0.00028 -0.00028 -0.00000 1.95636 A26 1.89996 -0.00002 0.00010 -0.00007 0.00004 1.90000 A27 2.14153 -0.00023 0.00094 -0.00123 -0.00028 2.14124 A28 2.11219 0.00018 -0.00092 0.00107 0.00015 2.11233 A29 2.02943 0.00005 -0.00000 0.00014 0.00013 2.02957 A30 1.92519 -0.00004 -0.00179 0.00160 -0.00019 1.92500 A31 1.93246 0.00003 0.00003 -0.00005 -0.00001 1.93244 A32 1.92747 0.00002 0.00048 -0.00038 0.00010 1.92757 A33 1.89510 0.00001 0.00048 -0.00044 0.00004 1.89514 A34 1.89213 0.00000 0.00033 -0.00031 0.00002 1.89215 A35 1.89045 -0.00002 0.00051 -0.00046 0.00006 1.89051 A36 1.98690 -0.00005 0.00018 -0.00014 0.00004 1.98694 A37 2.11106 0.00007 0.00039 -0.00025 0.00014 2.11120 A38 2.18521 -0.00002 -0.00059 0.00041 -0.00018 2.18503 A39 2.07772 -0.00012 0.00007 -0.00024 -0.00017 2.07755 A40 2.04481 0.00011 -0.00001 0.00026 0.00024 2.04505 A41 2.16060 0.00000 -0.00005 -0.00003 -0.00008 2.16052 A42 2.13357 -0.00004 -0.00007 -0.00000 -0.00007 2.13350 A43 2.05615 -0.00001 -0.00147 0.00142 -0.00004 2.05610 A44 2.09345 0.00005 0.00154 -0.00143 0.00011 2.09356 A45 2.00100 -0.00001 -0.00034 0.00031 -0.00003 2.00097 A46 2.08087 0.00003 -0.00117 0.00101 -0.00016 2.08072 A47 2.20131 -0.00002 0.00150 -0.00132 0.00019 2.20149 A48 2.04567 -0.00000 0.00041 -0.00040 0.00001 2.04568 A49 2.11303 0.00001 0.00016 -0.00015 0.00001 2.11304 A50 2.12448 -0.00001 -0.00058 0.00055 -0.00002 2.12446 A51 2.06675 0.00000 0.00051 -0.00050 0.00001 2.06676 A52 2.12244 0.00001 0.00038 -0.00039 -0.00001 2.12243 A53 2.09400 -0.00001 -0.00089 0.00089 -0.00001 2.09399 A54 1.93234 -0.00019 0.00082 -0.00089 -0.00007 1.93227 A55 2.13638 0.00004 -0.00040 0.00041 0.00001 2.13638 A56 2.21442 0.00015 -0.00040 0.00048 0.00008 2.21450 A57 1.92829 -0.00005 0.00028 -0.00034 -0.00006 1.92823 A58 2.10473 0.00005 0.00031 -0.00027 0.00005 2.10478 A59 2.25014 0.00001 -0.00059 0.00060 0.00001 2.25016 A60 2.06842 -0.00000 0.00030 -0.00034 -0.00004 2.06838 A61 2.08442 0.00002 0.00051 -0.00046 0.00005 2.08447 A62 2.13035 -0.00002 -0.00081 0.00080 -0.00001 2.13034 A63 2.12221 -0.00005 0.00115 -0.00097 0.00018 2.12239 A64 2.09100 0.00004 -0.00106 0.00096 -0.00010 2.09091 A65 2.06997 0.00001 -0.00009 0.00001 -0.00008 2.06989 A66 2.01691 -0.00026 0.00117 -0.00128 -0.00011 2.01679 A67 2.11496 0.00012 -0.00037 0.00047 0.00010 2.11506 A68 2.15128 0.00014 -0.00080 0.00082 0.00002 2.15129 A69 2.11161 -0.00000 0.00011 -0.00006 0.00005 2.11166 A70 2.09702 -0.00001 -0.00056 0.00050 -0.00006 2.09696 A71 2.07455 0.00001 0.00045 -0.00044 0.00001 2.07456 A72 2.11077 -0.00003 -0.00051 0.00047 -0.00004 2.11073 A73 2.07238 0.00000 -0.00124 0.00114 -0.00011 2.07227 A74 2.10003 0.00003 0.00175 -0.00161 0.00015 2.10018 A75 2.09283 0.00002 0.00061 -0.00048 0.00013 2.09296 A76 2.10083 -0.00000 0.00068 -0.00063 0.00005 2.10088 A77 2.08953 -0.00001 -0.00129 0.00110 -0.00019 2.08934 A78 2.09343 0.00002 0.00116 -0.00096 0.00020 2.09363 A79 2.10090 -0.00001 0.00018 -0.00019 -0.00002 2.10088 A80 2.08885 -0.00001 -0.00133 0.00116 -0.00018 2.08868 A81 2.08776 -0.00002 -0.00128 0.00102 -0.00026 2.08750 A82 2.09698 -0.00002 0.00041 -0.00031 0.00009 2.09708 A83 2.09845 0.00004 0.00087 -0.00070 0.00017 2.09861 A84 3.14021 0.00012 -0.00043 0.00231 0.00188 3.14209 A85 3.14207 -0.00001 0.00007 -0.00014 -0.00008 3.14200 D1 0.00746 -0.00001 -0.00004 -0.00010 -0.00015 0.00731 D2 -3.12855 -0.00001 0.00273 -0.00239 0.00034 -3.12821 D3 -0.00689 0.00001 0.00004 0.00017 0.00022 -0.00667 D4 3.14101 0.00002 0.00023 0.00008 0.00031 3.14132 D5 -2.87040 0.00001 0.00401 -0.00590 -0.00189 -2.87229 D6 -0.79522 -0.00006 0.00445 -0.00610 -0.00165 -0.79687 D7 1.32871 -0.00010 0.00557 -0.00741 -0.00184 1.32686 D8 3.00699 0.00001 -0.00100 0.00041 -0.00059 3.00640 D9 0.01516 0.00005 0.00011 0.00016 0.00026 0.01542 D10 -1.03348 -0.00001 0.00100 -0.00125 -0.00025 -1.03373 D11 1.05180 -0.00003 -0.00032 -0.00000 -0.00032 1.05148 D12 3.10713 0.00001 0.00025 -0.00044 -0.00019 3.10693 D13 1.92354 -0.00005 -0.00048 -0.00080 -0.00128 1.92226 D14 -2.27436 -0.00007 -0.00180 0.00045 -0.00136 -2.27572 D15 -0.21904 -0.00003 -0.00124 0.00001 -0.00123 -0.22026 D16 -0.02189 -0.00004 -0.00005 -0.00014 -0.00019 -0.02208 D17 3.12982 -0.00006 -0.00228 0.00105 -0.00123 3.12859 D18 -2.99368 -0.00000 0.00133 -0.00056 0.00077 -2.99290 D19 0.15803 -0.00001 -0.00091 0.00063 -0.00028 0.15776 D20 -0.00573 0.00001 0.00003 0.00001 0.00004 -0.00570 D21 3.12999 0.00001 -0.00288 0.00240 -0.00048 3.12952 D22 0.00024 -0.00000 0.00000 0.00014 0.00014 0.00038 D23 3.14098 -0.00001 0.00039 -0.00055 -0.00016 3.14082 D24 -0.00416 -0.00003 -0.00017 -0.00010 -0.00027 -0.00443 D25 3.12874 -0.00002 -0.00045 0.00025 -0.00020 3.12854 D26 0.01779 0.00003 -0.00006 0.00008 0.00002 0.01781 D27 -3.13448 0.00004 0.00230 -0.00118 0.00113 -3.13336 D28 -0.00832 0.00000 0.00015 0.00002 0.00016 -0.00815 D29 -3.14101 -0.00001 0.00043 -0.00034 0.00009 -3.14092 D30 -0.94465 0.00001 0.00385 -0.00374 0.00012 -0.94453 D31 1.22287 0.00002 0.00216 -0.00204 0.00012 1.22298 D32 -3.01433 -0.00002 0.00267 -0.00255 0.00012 -3.01421 D33 -3.00438 -0.00001 0.00406 -0.00416 -0.00010 -3.00449 D34 -0.83687 0.00000 0.00237 -0.00247 -0.00010 -0.83697 D35 1.20912 -0.00004 0.00288 -0.00298 -0.00010 1.20902 D36 1.15157 0.00008 0.00298 -0.00282 0.00016 1.15174 D37 -2.96410 0.00009 0.00129 -0.00113 0.00016 -2.96394 D38 -0.91811 0.00005 0.00180 -0.00164 0.00017 -0.91794 D39 1.28467 -0.00008 -0.00003 -0.00492 -0.00496 1.27971 D40 -0.80262 -0.00005 0.00002 -0.00498 -0.00496 -0.80758 D41 -2.90350 -0.00006 0.00075 -0.00573 -0.00498 -2.90848 D42 -2.96081 -0.00002 -0.00002 -0.00452 -0.00454 -2.96535 D43 1.23509 -0.00000 0.00003 -0.00458 -0.00454 1.23054 D44 -0.86579 -0.00001 0.00076 -0.00532 -0.00456 -0.87035 D45 -0.84204 -0.00005 -0.00035 -0.00449 -0.00483 -0.84688 D46 -2.92933 -0.00003 -0.00029 -0.00455 -0.00484 -2.93417 D47 1.25297 -0.00003 0.00044 -0.00529 -0.00485 1.24812 D48 -3.05708 0.00013 -0.00079 0.00583 0.00504 -3.05204 D49 0.07456 0.00010 0.00183 0.00311 0.00493 0.07950 D50 1.17294 -0.00001 0.00011 0.00467 0.00478 1.17772 D51 -1.97861 -0.00003 0.00273 0.00194 0.00467 -1.97393 D52 -0.95068 0.00012 -0.00060 0.00554 0.00494 -0.94574 D53 2.18096 0.00010 0.00201 0.00282 0.00483 2.18579 D54 1.11922 -0.00003 -0.00012 -0.00033 -0.00046 1.11876 D55 -0.97892 -0.00003 0.00042 -0.00079 -0.00037 -0.97929 D56 -3.07274 -0.00004 -0.00056 0.00006 -0.00050 -3.07324 D57 -1.06416 0.00002 0.00156 -0.00193 -0.00037 -1.06453 D58 3.12088 0.00002 0.00210 -0.00238 -0.00028 3.12060 D59 1.02707 0.00001 0.00112 -0.00153 -0.00041 1.02666 D60 -3.12945 0.00001 0.00022 -0.00068 -0.00046 -3.12991 D61 1.05559 0.00001 0.00076 -0.00114 -0.00037 1.05522 D62 -1.03823 -0.00000 -0.00021 -0.00028 -0.00050 -1.03873 D63 1.78708 -0.00007 0.00051 -0.00206 -0.00154 1.78553 D64 -1.34826 -0.00007 0.00362 -0.00461 -0.00099 -1.34926 D65 -2.32436 0.00001 -0.00158 -0.00004 -0.00162 -2.32598 D66 0.82349 0.00000 0.00152 -0.00259 -0.00107 0.82241 D67 -0.24157 0.00000 0.00028 -0.00182 -0.00154 -0.24311 D68 2.90628 -0.00000 0.00338 -0.00437 -0.00099 2.90528 D69 -0.00065 0.00005 0.00030 0.00007 0.00037 -0.00028 D70 3.12868 -0.00000 0.00127 -0.00140 -0.00014 3.12854 D71 -3.13273 0.00008 -0.00219 0.00267 0.00047 -3.13226 D72 -0.00340 0.00002 -0.00123 0.00119 -0.00003 -0.00344 D73 -3.13108 -0.00001 -0.00133 0.00137 0.00004 -3.13105 D74 0.01685 0.00001 -0.00136 0.00150 0.00014 0.01699 D75 0.00117 -0.00003 0.00112 -0.00119 -0.00007 0.00110 D76 -3.13408 -0.00002 0.00110 -0.00107 0.00003 -3.13405 D77 3.13299 -0.00005 0.00138 -0.00179 -0.00041 3.13258 D78 -0.00634 -0.00004 0.00122 -0.00156 -0.00034 -0.00668 D79 0.00345 0.00000 0.00043 -0.00034 0.00009 0.00354 D80 -3.13589 0.00001 0.00027 -0.00011 0.00017 -3.13572 D81 0.00081 0.00002 -0.00025 0.00036 0.00011 0.00092 D82 -3.14064 0.00001 -0.00051 0.00047 -0.00004 -3.14068 D83 3.13594 0.00000 -0.00023 0.00024 0.00001 3.13594 D84 -0.00552 -0.00001 -0.00050 0.00035 -0.00014 -0.00566 D85 0.00538 -0.00001 -0.00003 -0.00022 -0.00025 0.00513 D86 3.14000 -0.00002 -0.00024 -0.00012 -0.00036 3.13964 D87 -3.13529 0.00000 -0.00046 0.00053 0.00007 -3.13522 D88 -0.00067 -0.00001 -0.00066 0.00063 -0.00004 -0.00071 D89 -3.09777 -0.00003 0.00134 -0.00345 -0.00211 -3.09989 D90 0.04341 -0.00003 0.00166 -0.00372 -0.00207 0.04134 D91 0.04286 -0.00004 0.00178 -0.00423 -0.00245 0.04041 D92 -3.09914 -0.00004 0.00210 -0.00450 -0.00240 -3.10154 D93 3.14090 0.00001 -0.00020 0.00029 0.00009 3.14099 D94 -0.00123 -0.00002 0.00054 -0.00059 -0.00005 -0.00128 D95 -0.00297 -0.00000 -0.00005 0.00006 0.00001 -0.00295 D96 3.13809 -0.00003 0.00070 -0.00082 -0.00012 3.13796 D97 3.14025 -0.00002 0.00012 -0.00031 -0.00018 3.14007 D98 -0.00079 0.00000 -0.00063 0.00058 -0.00005 -0.00084 D99 -0.00147 -0.00001 0.00038 -0.00042 -0.00004 -0.00151 D100 3.14066 0.00001 -0.00037 0.00047 0.00010 3.14076 D101 -3.14081 -0.00000 0.00019 -0.00028 -0.00009 -3.14091 D102 0.00456 -0.00001 0.00047 -0.00071 -0.00024 0.00433 D103 0.00118 -0.00000 -0.00013 -0.00001 -0.00014 0.00104 D104 -3.13663 -0.00001 0.00016 -0.00044 -0.00028 -3.13691 D105 3.14141 0.00000 -0.00024 0.00031 0.00006 3.14148 D106 0.00070 0.00000 0.00018 -0.00006 0.00012 0.00082 D107 -0.00057 0.00000 0.00007 0.00005 0.00011 -0.00046 D108 -3.14129 0.00000 0.00048 -0.00032 0.00017 -3.14112 D109 -0.00101 0.00000 0.00009 -0.00002 0.00007 -0.00094 D110 -3.14063 0.00000 0.00010 -0.00011 -0.00001 -3.14064 D111 3.13685 0.00001 -0.00019 0.00040 0.00021 3.13706 D112 -0.00277 0.00000 -0.00019 0.00032 0.00013 -0.00264 D113 -0.00019 -0.00000 0.00003 -0.00004 -0.00001 -0.00021 D114 -3.14140 -0.00000 0.00012 -0.00014 -0.00002 -3.14142 D115 3.14051 -0.00000 -0.00040 0.00033 -0.00007 3.14044 D116 -0.00070 -0.00000 -0.00031 0.00023 -0.00008 -0.00078 D117 0.00022 0.00000 0.00000 0.00003 0.00003 0.00025 D118 -3.14044 -0.00000 -0.00012 0.00008 -0.00004 -3.14049 D119 3.13985 0.00000 0.00000 0.00011 0.00011 3.13996 D120 -0.00081 0.00000 -0.00012 0.00016 0.00004 -0.00077 D121 0.00038 -0.00000 -0.00006 0.00001 -0.00006 0.00032 D122 3.14104 -0.00000 0.00006 -0.00004 0.00002 3.14106 D123 3.14159 -0.00000 -0.00015 0.00010 -0.00005 3.14154 D124 -0.00094 0.00000 -0.00003 0.00006 0.00003 -0.00091 Item Value Threshold Converged? Maximum Force 0.000281 0.000002 NO RMS Force 0.000058 0.000001 NO Maximum Displacement 0.027736 0.000006 NO RMS Displacement 0.004115 0.000004 NO Predicted change in Energy=-3.821223D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756994 -1.462231 2.597244 2 9 0 -3.562296 -1.027553 1.728602 3 9 0 -6.949805 -0.997159 -1.511338 4 8 0 -0.806753 0.379959 -1.202297 5 7 0 -2.244523 1.999640 0.850645 6 7 0 1.597203 -1.027761 0.203491 7 7 0 -2.017855 2.782809 -0.238874 8 7 0 -3.916223 3.425339 0.827348 9 7 0 8.778396 0.619185 -1.736182 10 6 0 -1.522257 -0.153133 -0.108960 11 6 0 -0.844561 -1.508147 0.255139 12 6 0 -1.421424 0.829834 1.079911 13 6 0 -2.985587 -0.393006 -0.483275 14 6 0 -0.761078 -2.421419 -0.962980 15 6 0 0.514171 -1.315841 0.863623 16 6 0 -3.939949 -0.816826 0.441578 17 6 0 -3.438758 -0.182889 -1.787363 18 6 0 2.685965 -0.898613 1.037568 19 6 0 -5.273367 -1.026661 0.131213 20 6 0 -4.766217 -0.381261 -2.152691 21 6 0 -3.382095 2.388883 1.455923 22 6 0 2.413349 -1.096813 2.372366 23 6 0 -5.662323 -0.800939 -1.181269 24 6 0 3.992679 -0.575714 0.462020 25 6 0 -3.049743 3.617753 -0.196926 26 6 0 5.144821 -0.481078 1.259206 27 6 0 4.111014 -0.353351 -0.918807 28 6 0 6.373462 -0.174284 0.701907 29 6 0 5.335456 -0.046289 -1.488062 30 6 0 6.479906 0.046363 -0.681105 31 6 0 7.742098 0.361084 -1.260129 32 1 0 -1.485670 -1.972651 1.013171 33 1 0 -0.379473 1.145337 1.186451 34 1 0 -1.750106 0.376475 2.016077 35 1 0 -0.116367 -1.979330 -1.723849 36 1 0 -1.752169 -2.580494 -1.395747 37 1 0 -0.348507 -3.393340 -0.683498 38 1 0 -1.057742 1.318369 -1.273358 39 1 0 -2.715506 0.140203 -2.528529 40 1 0 -5.978414 -1.351149 0.886153 41 1 0 -5.106594 -0.215865 -3.168108 42 1 0 -3.765685 1.897715 2.339737 43 1 0 3.086711 -1.053906 3.216599 44 1 0 -3.168654 4.398137 -0.935365 45 1 0 5.082918 -0.652497 2.329476 46 1 0 3.222473 -0.425449 -1.536547 47 1 0 7.257270 -0.104599 1.327063 48 1 0 5.416413 0.123985 -2.556477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.427161 0.000000 3 F 8.745941 4.687574 0.000000 4 O 4.502831 4.261957 6.303098 0.000000 5 N 4.903495 3.416318 6.058007 2.984144 0.000000 6 N 2.573863 5.380186 8.717392 3.120405 4.933844 7 N 5.810655 4.557973 6.342827 2.858082 1.360802 8 N 6.989981 4.556947 5.850689 4.802353 2.197212 9 N 9.351672 12.923202 15.812635 9.602987 11.406229 10 C 3.772568 2.881494 5.668979 1.411212 2.465144 11 C 2.837701 3.128602 6.376170 2.385476 3.823491 12 C 3.507331 2.907580 6.373027 2.405968 1.448620 13 C 4.963844 2.372265 4.139678 2.421112 2.837829 14 C 3.987454 4.127263 6.374131 2.811953 5.003559 15 C 1.756655 4.177186 7.839192 2.981377 4.313116 16 C 5.208140 1.357741 3.592440 3.735176 3.312746 17 C 6.202083 3.618111 3.614785 2.754369 3.626115 18 C 2.543852 6.287680 9.967682 4.341754 5.722283 19 C 6.529647 2.340815 2.347187 4.869031 4.341656 20 C 7.364526 4.114797 2.357694 4.142469 4.587772 21 C 5.767647 3.432034 5.744429 4.211210 1.346084 22 C 1.711026 6.010620 10.137146 5.032707 5.796501 23 C 7.478109 3.595667 1.343524 4.997151 4.863463 24 C 3.976776 7.673723 11.126981 5.168928 6.759154 25 C 6.935768 5.054625 6.183492 4.065105 2.089037 26 C 4.691059 8.736868 12.418624 6.497817 7.805337 27 C 4.984143 8.145122 11.095372 4.980216 7.004311 28 C 6.065956 10.025041 13.530890 7.449072 8.889191 29 C 6.297375 9.512086 12.322025 6.163609 8.192157 30 C 6.765734 10.382958 13.495753 7.312888 9.070678 31 C 8.185076 11.774979 14.756691 8.549068 10.337931 32 H 2.792734 2.391114 6.097663 3.302121 4.047390 33 H 3.175108 3.891753 7.418734 2.544502 2.078704 34 H 3.162933 2.310405 6.431671 3.353782 2.058481 35 H 4.438693 4.969882 6.906931 2.512946 5.195119 36 H 4.846689 3.930616 5.434678 3.113763 5.125067 37 H 3.964163 4.663005 7.071360 3.836266 5.918843 38 H 5.099663 4.559375 6.335196 0.973990 2.526651 39 H 6.395280 4.494872 4.500839 2.336602 3.885633 40 H 6.950244 2.579159 2.610914 5.839900 5.017070 41 H 8.317114 5.198217 2.598602 4.765296 5.408353 42 H 5.640051 2.995338 5.774920 4.858484 2.131131 43 H 2.444977 6.813525 11.094515 6.061492 6.583611 44 H 7.888850 6.057209 6.613476 4.668573 3.129958 45 H 4.409193 8.674182 12.635547 6.944611 7.931718 46 H 4.923589 7.553596 10.188362 4.122508 6.439548 47 H 6.760925 10.866282 14.515308 8.465278 9.743657 48 H 7.126507 10.015246 12.460843 6.373941 8.591652 6 7 8 9 10 6 N 0.000000 7 N 5.271126 0.000000 8 N 7.114574 2.270127 0.000000 9 N 7.618680 11.112256 13.251398 0.000000 10 C 3.254786 2.980310 4.406042 10.456949 0.000000 11 C 2.489107 4.475820 5.839675 10.054462 1.558173 12 C 3.651148 2.430850 3.608941 10.583529 1.545900 13 C 4.677235 3.328969 4.142894 11.873736 1.529374 14 C 2.977320 5.402574 6.880755 10.042146 2.540446 15 C 1.300663 4.942225 6.489106 8.876977 2.538671 16 C 5.546282 4.137007 4.259735 12.983107 2.566869 17 C 5.480713 3.634852 4.481517 12.243562 2.547724 18 C 1.377594 6.108035 7.894913 6.864045 4.424862 19 C 6.870950 5.024677 4.706033 14.270530 3.858959 20 C 6.816353 4.607334 4.908495 13.587896 3.840853 21 C 6.167289 2.211032 1.324628 12.696413 3.517058 22 C 2.318379 6.442484 7.930978 7.767796 4.747263 23 C 7.393899 5.197452 4.994480 14.520987 4.325465 24 C 2.451425 6.920797 8.870886 5.400275 5.560495 25 C 6.582951 1.328038 1.355340 12.299008 4.069463 26 C 3.741522 8.012560 9.876696 4.835886 6.813909 27 C 2.834365 6.918152 9.042349 4.837188 5.694706 28 C 4.877446 8.946712 10.901864 3.515335 7.937274 29 C 4.218906 7.977182 10.149231 3.515432 6.995824 30 C 5.077109 8.938436 11.035054 2.593139 8.025071 31 C 6.467673 10.107640 12.233710 1.169255 9.349752 32 H 3.324532 4.946234 5.922872 10.937441 2.138028 33 H 3.097711 2.719772 4.223264 9.627315 2.161034 34 H 4.057317 3.308615 3.924374 11.179790 2.201858 35 H 2.748898 5.338424 7.082228 9.266565 2.814141 36 H 4.023287 5.493083 6.759830 11.011206 2.756948 37 H 3.188810 6.413207 7.842553 10.025411 3.493813 38 H 3.838508 2.033853 4.125918 9.871813 1.933110 39 H 5.237131 3.565474 4.847242 11.531133 2.713707 40 H 7.613185 5.834494 5.202973 15.116954 4.720469 41 H 7.547699 5.206992 5.535252 13.983586 4.712727 42 H 6.471671 3.238446 2.154905 13.251480 3.903212 43 H 3.361271 7.260666 8.649465 7.728166 5.754418 44 H 7.311002 2.102076 2.147639 12.556026 4.909951 45 H 4.100103 8.295705 9.993481 5.639442 7.058588 46 H 2.456015 6.279961 8.448523 5.656801 4.962320 47 H 5.843885 9.839574 11.728475 3.495877 8.896326 48 H 4.850804 8.228545 10.461706 3.495860 7.362898 11 12 13 14 15 11 C 0.000000 12 C 2.545423 0.000000 13 C 2.524437 2.526954 0.000000 14 C 1.524746 3.896167 3.048445 0.000000 15 C 1.501129 2.897798 3.861873 2.486975 0.000000 16 C 3.177123 3.076025 1.394913 3.827888 4.501814 17 C 3.557805 3.649179 1.396481 3.586167 4.892541 18 C 3.667198 4.456453 5.893650 4.266526 2.218338 19 C 4.456625 4.379962 2.452152 4.848026 5.840860 20 C 4.737815 4.806673 2.440846 4.649601 6.152567 21 C 4.802895 2.533031 3.414178 5.988308 5.408945 22 C 3.907150 4.481952 6.148051 4.791253 2.435396 23 C 5.076834 5.075193 2.796162 5.166799 6.526545 24 C 4.930631 5.627599 7.044370 5.294852 3.578978 25 C 5.598396 3.471919 4.021480 6.503570 6.177912 26 C 6.159198 6.698225 8.315499 6.601718 4.721889 27 C 5.222014 6.000223 7.110064 5.293028 4.128041 28 C 7.353818 7.868379 9.436328 7.663102 5.971649 29 C 6.585467 7.281312 8.388656 6.563892 5.512437 30 C 7.545918 8.133021 9.477750 7.655146 6.311242 31 C 8.917442 9.469195 10.782178 8.951794 7.717857 32 H 1.096083 2.804016 2.642797 2.152115 2.110244 33 H 2.850373 1.093872 3.456344 4.181798 2.638222 34 H 2.733626 1.090858 2.892278 4.204898 3.052709 35 H 2.160711 4.177996 3.505406 1.090879 2.744596 36 H 2.167742 4.227129 2.671896 1.093093 3.440988 37 H 2.163577 4.700635 3.999535 1.092225 2.730165 38 H 3.220394 2.430804 2.696224 3.764354 3.738538 39 H 3.737151 3.895008 2.130803 3.582268 4.904853 40 H 5.174869 5.055728 3.427883 5.637851 6.492720 41 H 5.617253 5.720108 3.426132 5.348884 7.004128 42 H 4.947566 2.867593 3.718246 6.212127 5.551849 43 H 4.942822 5.332654 7.141335 5.843327 3.496151 44 H 6.457777 4.454990 4.815906 7.232118 7.032006 45 H 6.337982 6.787134 8.548665 6.936977 4.843779 46 H 4.574181 5.476072 6.296859 4.492388 3.726729 47 H 8.292083 8.732353 10.405605 8.654817 6.866678 48 H 7.054703 7.776732 8.669432 6.868749 6.148346 16 17 18 19 20 16 C 0.000000 17 C 2.370916 0.000000 18 C 6.653168 6.782679 0.000000 19 C 1.385048 2.785439 8.011794 0.000000 20 C 2.757293 1.391029 8.122833 2.426924 0.000000 21 C 3.408323 4.139580 6.914044 4.122827 4.755164 22 C 6.646107 7.237801 1.376695 8.007077 8.516708 23 C 2.366528 2.386121 8.638675 1.387389 1.386649 24 C 7.936318 7.774335 1.463905 9.282908 9.142908 25 C 4.567892 4.138321 7.404046 5.159724 4.771102 26 C 9.127667 9.113086 2.503883 10.493268 10.482351 27 C 8.178231 7.601481 2.481023 9.466916 8.962615 28 C 10.336686 10.123053 3.772923 11.691914 11.501478 29 C 9.505281 8.780380 3.758332 10.776376 10.129053 30 C 10.515650 9.982799 4.270925 11.830075 11.350053 31 C 11.863958 11.206490 5.694798 13.162978 12.562073 32 H 2.772388 3.854969 4.307749 4.002423 4.828787 33 H 4.133027 4.468443 3.687386 5.457225 5.720480 34 H 2.949310 4.198879 4.718268 4.234958 5.200934 35 H 4.545357 3.777502 4.080004 5.562687 4.935467 36 H 3.357480 2.957441 5.333552 4.140632 3.807108 37 H 4.560995 4.590770 4.288794 5.524415 5.545025 38 H 3.975824 2.861331 4.926534 5.024288 4.173099 39 H 3.352119 1.084809 6.555310 3.870201 2.149091 40 H 2.153715 3.868122 8.677510 1.082737 3.412430 41 H 3.840839 2.165461 8.881320 3.401576 1.083644 42 H 3.316943 4.633438 7.151146 3.962658 5.135826 43 H 7.558500 8.269224 2.221011 8.911299 9.536782 44 H 5.448550 4.667403 8.137849 5.915728 5.184278 45 H 9.219723 9.475645 2.734041 10.593630 10.824456 46 H 7.440863 6.670363 2.671665 8.678834 8.012537 47 H 11.254736 11.140503 4.648773 12.621296 12.519962 48 H 9.869902 8.893805 4.627981 11.082376 10.203149 21 22 23 24 25 21 C 0.000000 22 C 6.824743 0.000000 23 C 4.725377 8.827930 0.000000 24 C 8.010241 2.532834 9.796438 0.000000 25 C 2.086262 7.659880 5.226791 8.222839 0.000000 26 C 8.999093 3.013171 11.083889 1.404241 9.277479 27 C 8.325014 3.777119 9.787101 1.403614 8.219928 28 C 10.114804 4.395906 12.198326 2.426277 10.197266 29 C 9.518025 4.954313 11.027908 2.426141 9.241417 30 C 10.359216 5.212238 12.182029 2.807137 10.188399 31 C 11.629126 6.611812 13.454925 4.231020 11.322549 32 H 4.776550 4.221002 4.861369 5.680450 5.929863 33 H 3.261098 3.772729 6.107585 4.754212 3.893188 34 H 2.650839 4.430787 5.187945 6.025058 4.134286 35 H 6.313257 4.894617 5.695668 4.861318 6.501040 36 H 5.956793 5.809606 4.301409 6.361896 6.445086 37 H 6.871236 4.715951 5.933377 5.300672 7.529200 38 H 3.741335 5.583268 5.069725 5.666201 3.227064 39 H 4.623501 7.200982 3.374106 7.379408 4.200172 40 H 4.588393 8.526148 2.162610 10.010189 5.868574 41 H 5.580346 9.382029 2.144452 9.803269 5.268319 42 H 1.081441 6.866492 4.824672 8.356786 3.147341 43 H 7.536460 1.080735 9.795450 2.938903 8.434016 44 H 3.130642 8.502606 5.771416 8.830434 1.080940 45 H 9.037120 2.706632 11.305201 2.163772 9.526695 46 H 7.777895 4.047841 8.899821 2.147107 7.581739 47 H 10.928410 5.053783 13.179245 3.409957 11.064040 48 H 9.931911 5.899342 11.202012 3.409974 9.457785 26 27 28 29 30 26 C 0.000000 27 C 2.414293 0.000000 28 C 1.383569 2.788807 0.000000 29 C 2.787986 1.384773 2.426891 0.000000 30 C 2.413598 2.414109 1.404541 1.403400 0.000000 31 C 3.715122 3.716408 2.451401 2.451496 1.423884 32 H 6.800643 6.138204 8.068269 7.516302 8.390316 33 H 5.759197 5.180989 6.897703 6.421324 7.193510 34 H 6.989154 6.595370 8.247589 7.915990 8.666998 35 H 6.230848 4.600288 7.159633 5.789180 6.978650 36 H 7.682760 6.290036 8.730170 7.527625 8.670534 37 H 6.513987 5.402244 7.580669 6.645112 7.645835 38 H 6.937124 5.443932 7.832782 6.540747 7.667131 39 H 8.747438 7.031087 9.651111 8.120058 9.379626 40 H 11.163447 10.298060 12.409182 11.633710 12.634044 41 H 11.169734 9.489076 12.114884 10.577699 11.853309 42 H 9.285651 8.816336 10.477498 10.062900 10.840900 43 H 2.897471 4.317587 4.230856 5.310930 5.283603 44 H 9.886190 8.693128 10.706991 9.611362 10.587601 45 H 1.085677 3.403737 2.131472 3.873611 3.391693 46 H 3.393340 1.084577 3.873305 2.147280 3.400774 47 H 2.146807 3.873595 1.084801 3.409061 2.158662 48 H 3.872893 2.147994 3.409101 1.084923 2.157328 31 32 33 34 35 31 C 0.000000 32 H 9.786006 0.000000 33 H 8.518258 3.312937 0.000000 34 H 10.041697 2.567906 1.777094 0.000000 35 H 8.212675 3.060443 4.278156 4.712320 0.000000 36 H 9.940441 2.498675 4.736440 4.514887 1.773386 37 H 8.937902 2.488008 4.908897 4.843933 1.770775 38 H 8.851765 4.030155 2.557470 3.490975 3.458894 39 H 10.536560 4.303521 4.502047 4.652017 3.448979 40 H 13.992523 4.537306 6.137651 4.705316 6.447505 41 H 13.002390 5.803488 6.569683 6.204244 5.486170 42 H 12.155218 4.683800 3.655485 2.545876 6.697890 43 H 6.611801 5.158087 4.579586 5.184790 5.960213 44 H 11.638203 6.871402 4.781458 5.186237 7.114087 45 H 4.580813 6.828017 5.863141 6.917168 6.724766 46 H 4.595873 5.573285 4.780806 6.163664 3.687475 47 H 2.673103 8.945790 7.739635 9.046491 8.197145 48 H 2.673115 8.048417 6.974594 8.504762 5.977361 36 37 38 39 40 36 H 0.000000 37 H 1.771520 0.000000 38 H 3.962113 4.801162 0.000000 39 H 3.100549 4.636028 2.389919 0.000000 40 H 4.957772 6.191139 6.000236 4.952853 0.000000 41 H 4.470448 6.237710 4.726220 2.500629 4.299532 42 H 6.169477 6.986581 4.552257 5.281263 4.190966 43 H 6.857038 5.699512 6.554685 8.252159 9.364605 44 H 7.135802 8.289980 3.749021 4.568754 6.653343 45 H 8.019531 6.789007 7.387316 9.221931 11.176956 46 H 5.423201 4.721014 4.629299 6.046783 9.559431 47 H 9.732099 8.526783 8.827596 10.694942 13.301565 48 H 7.749198 7.008133 6.707282 8.131983 11.994574 41 42 43 44 45 41 H 0.000000 42 H 6.049927 0.000000 43 H 10.420991 7.512409 0.000000 44 H 5.479942 4.163514 9.278641 0.000000 45 H 11.586209 9.208770 2.221026 10.210608 0.000000 46 H 8.489951 8.322080 4.796435 8.029626 4.296387 47 H 13.156142 11.249013 4.676012 11.579858 2.456182 48 H 10.546244 10.556038 6.335878 9.726240 4.958496 46 47 48 46 H 0.000000 47 H 4.958104 0.000000 48 H 2.481030 4.303822 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2928187 0.0607569 0.0594873 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.5722201236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= 0.000130 0.000334 0.000210 Rot= 1.000000 0.000003 -0.000038 0.000018 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1358 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2681 1926. Error on total polarization charges = 0.00822 SCF Done: E(RM06L) = -1795.28598996 A.U. after 9 cycles NFock= 9 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 0.000000666 0.000000251 -0.000016615 2 9 -0.000026652 -0.000032466 0.000042241 3 9 0.000099776 0.000028871 0.000031412 4 8 0.000009256 0.000023675 0.000034935 5 7 0.000107838 -0.000118165 0.000121970 6 7 -0.000104140 -0.000033551 0.000072050 7 7 -0.000172493 0.000086535 0.000002275 8 7 0.000251994 -0.000097476 -0.000026369 9 7 -0.000013487 -0.000002275 0.000031066 10 6 0.000007905 0.000083064 -0.000036360 11 6 0.000008726 -0.000080871 -0.000000685 12 6 0.000013895 0.000001803 0.000086968 13 6 -0.000068157 0.000032847 0.000070460 14 6 -0.000016309 -0.000104933 -0.000059517 15 6 -0.000043056 0.000060708 -0.000004440 16 6 -0.000074160 0.000001667 -0.000061557 17 6 -0.000085832 0.000025420 -0.000111343 18 6 -0.000018551 -0.000017647 0.000063289 19 6 0.000092942 0.000010455 0.000076851 20 6 0.000048759 -0.000008774 0.000019957 21 6 -0.000162346 -0.000156678 0.000129938 22 6 0.000080712 0.000016528 -0.000019472 23 6 -0.000138543 -0.000035162 -0.000093604 24 6 0.000062209 -0.000012808 0.000081613 25 6 -0.000044539 0.000244787 -0.000224980 26 6 0.000055603 0.000022359 0.000020809 27 6 0.000066259 0.000018429 -0.000213571 28 6 -0.000056786 -0.000029310 0.000088464 29 6 -0.000068730 -0.000010121 0.000021967 30 6 0.000010873 0.000013814 -0.000037654 31 6 -0.000041285 -0.000005209 -0.000027084 32 1 -0.000020643 0.000005488 0.000014030 33 1 0.000005428 0.000012069 -0.000029233 34 1 0.000056695 0.000038687 -0.000024765 35 1 0.000012915 0.000015769 -0.000001140 36 1 0.000050567 -0.000014955 0.000011695 37 1 0.000000872 0.000014663 -0.000018330 38 1 0.000020334 0.000033616 -0.000045955 39 1 0.000017035 0.000020437 0.000033799 40 1 -0.000016714 -0.000003474 -0.000000343 41 1 -0.000011823 0.000001833 -0.000018482 42 1 0.000027391 -0.000069788 0.000005968 43 1 0.000030291 -0.000024619 0.000004740 44 1 0.000009224 0.000021235 -0.000015436 45 1 -0.000004331 0.000010406 0.000013579 46 1 0.000040900 0.000012778 0.000011683 47 1 0.000005945 -0.000005292 0.000029098 48 1 -0.000006430 0.000005378 -0.000033922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251994 RMS 0.000065907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238632 RMS 0.000051300 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.88D-06 DEPred=-3.82D-06 R= 4.92D-01 Trust test= 4.92D-01 RLast= 2.02D-02 DXMaxT set to 3.89D-01 ITU= 0 1 1 1 0 0 Eigenvalues --- 0.00313 0.00371 0.00457 0.00689 0.00868 Eigenvalues --- 0.00947 0.01089 0.01284 0.01480 0.01593 Eigenvalues --- 0.01676 0.01695 0.01759 0.01801 0.01947 Eigenvalues --- 0.02039 0.02044 0.02076 0.02121 0.02130 Eigenvalues --- 0.02150 0.02171 0.02171 0.02174 0.02189 Eigenvalues --- 0.02208 0.02214 0.02230 0.02237 0.02257 Eigenvalues --- 0.02261 0.02272 0.02315 0.02392 0.02454 Eigenvalues --- 0.02480 0.02596 0.02779 0.03889 0.04819 Eigenvalues --- 0.04930 0.05403 0.05461 0.05649 0.05689 Eigenvalues --- 0.05931 0.06580 0.07555 0.09266 0.12669 Eigenvalues --- 0.14761 0.15951 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16010 0.16031 0.16225 0.16921 Eigenvalues --- 0.17280 0.19077 0.19789 0.21863 0.22075 Eigenvalues --- 0.22323 0.22533 0.23234 0.23391 0.23689 Eigenvalues --- 0.24030 0.24560 0.24671 0.24794 0.24928 Eigenvalues --- 0.24995 0.25000 0.25000 0.25160 0.26086 Eigenvalues --- 0.27367 0.28108 0.28450 0.29296 0.29946 Eigenvalues --- 0.31481 0.32040 0.32881 0.33204 0.34106 Eigenvalues --- 0.34327 0.34530 0.34596 0.34798 0.35186 Eigenvalues --- 0.35307 0.35376 0.35379 0.35502 0.35542 Eigenvalues --- 0.35640 0.35726 0.35770 0.35901 0.36001 Eigenvalues --- 0.36680 0.39629 0.41427 0.41698 0.42224 Eigenvalues --- 0.42785 0.42928 0.44111 0.44962 0.45736 Eigenvalues --- 0.46613 0.46704 0.46820 0.47051 0.47410 Eigenvalues --- 0.47548 0.48049 0.48477 0.49215 0.51968 Eigenvalues --- 0.52237 0.52852 0.54608 0.55400 0.59054 Eigenvalues --- 0.61339 0.64276 1.21917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.69960871D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96294 0.43405 -0.16458 -0.12234 -0.12880 RFO-DIIS coefs: 0.01874 Iteration 1 RMS(Cart)= 0.00536776 RMS(Int)= 0.00000586 Iteration 2 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31960 0.00002 -0.00048 0.00018 -0.00030 3.31929 R2 3.23337 0.00005 -0.00001 0.00008 0.00007 3.23344 R3 2.56576 0.00004 -0.00014 0.00007 -0.00006 2.56570 R4 2.53889 -0.00011 0.00023 -0.00016 0.00008 2.53897 R5 2.66680 0.00005 -0.00003 0.00027 0.00024 2.66704 R6 1.84058 0.00003 0.00001 -0.00001 -0.00000 1.84057 R7 2.57154 0.00020 -0.00034 0.00047 0.00014 2.57168 R8 2.73749 -0.00007 0.00025 -0.00028 -0.00003 2.73747 R9 2.54373 -0.00005 0.00001 -0.00019 -0.00018 2.54356 R10 2.45790 -0.00006 0.00009 -0.00005 0.00005 2.45794 R11 2.60328 0.00007 -0.00028 0.00025 -0.00003 2.60325 R12 2.50963 -0.00001 0.00012 -0.00012 0.00001 2.50963 R13 2.50318 0.00007 -0.00016 0.00029 0.00013 2.50331 R14 2.56122 0.00003 -0.00019 0.00020 0.00001 2.56123 R15 2.20957 -0.00002 -0.00004 0.00001 -0.00003 2.20954 R16 2.94452 0.00015 -0.00080 0.00076 -0.00005 2.94447 R17 2.92133 -0.00001 -0.00010 0.00008 -0.00002 2.92131 R18 2.89010 0.00015 -0.00025 0.00024 -0.00001 2.89009 R19 2.88135 0.00010 -0.00022 0.00029 0.00007 2.88142 R20 2.83672 0.00003 -0.00010 0.00017 0.00007 2.83679 R21 2.07130 0.00002 0.00014 -0.00001 0.00013 2.07143 R22 2.06712 0.00001 -0.00001 0.00000 -0.00001 2.06711 R23 2.06142 -0.00006 0.00010 -0.00011 -0.00001 2.06141 R24 2.63600 0.00005 0.00011 -0.00009 0.00003 2.63603 R25 2.63897 0.00009 -0.00030 0.00021 -0.00009 2.63888 R26 2.06146 0.00001 -0.00002 -0.00001 -0.00003 2.06143 R27 2.06565 -0.00005 0.00008 -0.00009 -0.00001 2.06563 R28 2.06401 -0.00002 0.00005 -0.00005 0.00000 2.06401 R29 2.61736 -0.00005 0.00011 -0.00011 -0.00000 2.61736 R30 2.62866 -0.00002 0.00013 -0.00007 0.00007 2.62873 R31 2.04999 -0.00001 0.00004 -0.00002 0.00001 2.05000 R32 2.60158 -0.00005 0.00014 -0.00013 0.00000 2.60158 R33 2.76638 0.00006 -0.00012 0.00017 0.00005 2.76643 R34 2.62178 0.00006 -0.00015 0.00016 0.00001 2.62179 R35 2.04608 0.00001 -0.00004 0.00004 -0.00000 2.04607 R36 2.62039 0.00001 -0.00016 0.00010 -0.00006 2.62032 R37 2.04779 0.00002 -0.00008 0.00007 -0.00001 2.04778 R38 2.04363 0.00002 0.00002 0.00005 0.00007 2.04370 R39 2.04229 0.00002 -0.00006 0.00007 0.00001 2.04230 R40 2.65363 0.00001 -0.00009 0.00007 -0.00002 2.65361 R41 2.65245 0.00017 -0.00046 0.00047 0.00001 2.65246 R42 2.04268 0.00003 -0.00006 0.00012 0.00006 2.04274 R43 2.61457 -0.00009 0.00015 -0.00020 -0.00004 2.61452 R44 2.05163 0.00001 0.00005 -0.00001 0.00005 2.05168 R45 2.61684 -0.00010 0.00025 -0.00024 0.00001 2.61685 R46 2.04955 -0.00004 0.00013 -0.00014 -0.00001 2.04955 R47 2.65420 0.00009 -0.00024 0.00024 0.00000 2.65420 R48 2.04998 0.00002 -0.00002 0.00004 0.00003 2.05000 R49 2.65204 0.00002 -0.00011 0.00009 -0.00003 2.65201 R50 2.05021 0.00003 -0.00007 0.00009 0.00002 2.05023 R51 2.69075 -0.00005 0.00025 -0.00021 0.00004 2.69079 A1 1.55711 0.00005 -0.00012 0.00024 0.00011 1.55722 A2 1.86484 0.00010 -0.00052 0.00058 0.00006 1.86491 A3 2.09073 0.00020 0.00003 0.00022 0.00026 2.09098 A4 1.91173 -0.00003 -0.00000 0.00002 0.00002 1.91174 A5 2.26859 -0.00017 -0.00012 -0.00030 -0.00042 2.26817 A6 1.95149 0.00006 -0.00020 0.00024 0.00004 1.95153 A7 1.77942 0.00014 -0.00069 0.00093 0.00024 1.77966 A8 1.78433 0.00024 -0.00108 0.00147 0.00039 1.78472 A9 1.86400 0.00006 -0.00086 0.00121 0.00035 1.86436 A10 1.89922 -0.00000 -0.00034 0.00029 -0.00005 1.89917 A11 1.93344 -0.00002 0.00016 -0.00021 -0.00004 1.93340 A12 1.92290 -0.00009 0.00062 -0.00077 -0.00015 1.92275 A13 1.91447 0.00002 0.00033 -0.00037 -0.00004 1.91443 A14 1.92876 0.00004 0.00005 -0.00011 -0.00006 1.92870 A15 1.93693 0.00011 -0.00043 0.00069 0.00026 1.93719 A16 1.95734 -0.00003 -0.00015 0.00016 0.00000 1.95734 A17 1.85016 -0.00005 0.00039 -0.00054 -0.00014 1.85001 A18 1.92944 -0.00005 -0.00007 0.00015 0.00008 1.92952 A19 1.90784 0.00000 0.00011 -0.00019 -0.00008 1.90776 A20 1.87904 0.00001 0.00020 -0.00034 -0.00014 1.87889 A21 1.93339 -0.00001 -0.00009 -0.00006 -0.00014 1.93324 A22 1.90046 0.00005 0.00029 -0.00002 0.00027 1.90073 A23 1.87573 -0.00004 -0.00032 0.00006 -0.00026 1.87547 A24 1.89698 0.00000 0.00003 0.00016 0.00020 1.89718 A25 1.95636 0.00001 -0.00005 0.00000 -0.00005 1.95630 A26 1.90000 -0.00001 0.00015 -0.00015 -0.00000 1.90000 A27 2.14124 0.00009 0.00001 -0.00012 -0.00011 2.14114 A28 2.11233 -0.00006 -0.00006 0.00010 0.00004 2.11237 A29 2.02957 -0.00003 0.00005 0.00002 0.00007 2.02963 A30 1.92500 -0.00003 0.00003 -0.00009 -0.00006 1.92494 A31 1.93244 0.00003 -0.00013 0.00017 0.00004 1.93249 A32 1.92757 0.00001 0.00008 -0.00004 0.00005 1.92761 A33 1.89514 0.00000 -0.00005 0.00006 0.00001 1.89516 A34 1.89215 0.00000 -0.00001 -0.00002 -0.00003 1.89212 A35 1.89051 -0.00002 0.00007 -0.00009 -0.00002 1.89049 A36 1.98694 -0.00006 0.00030 -0.00034 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0.00005 2.07232 A74 2.10018 -0.00001 0.00010 -0.00015 -0.00005 2.10013 A75 2.09296 -0.00001 0.00019 -0.00014 0.00005 2.09301 A76 2.10088 -0.00001 0.00008 -0.00012 -0.00004 2.10084 A77 2.08934 0.00003 -0.00027 0.00026 -0.00001 2.08933 A78 2.09363 -0.00003 0.00026 -0.00022 0.00004 2.09367 A79 2.10088 0.00000 -0.00003 -0.00001 -0.00004 2.10085 A80 2.08868 0.00002 -0.00023 0.00023 -0.00001 2.08867 A81 2.08750 0.00005 -0.00041 0.00034 -0.00007 2.08743 A82 2.09708 -0.00001 0.00022 -0.00018 0.00005 2.09712 A83 2.09861 -0.00004 0.00018 -0.00016 0.00002 2.09863 A84 3.14209 -0.00004 -0.00073 0.00096 0.00023 3.14232 A85 3.14200 -0.00000 0.00002 -0.00008 -0.00006 3.14194 D1 0.00731 0.00000 0.00014 -0.00016 -0.00001 0.00729 D2 -3.12821 -0.00002 0.00101 -0.00137 -0.00036 -3.12857 D3 -0.00667 -0.00000 -0.00010 0.00018 0.00008 -0.00660 D4 3.14132 0.00002 -0.00025 0.00069 0.00045 -3.14142 D5 -2.87229 0.00004 -0.00010 -0.00179 -0.00189 -2.87418 D6 -0.79687 -0.00004 -0.00003 -0.00187 -0.00190 -0.79877 D7 1.32686 -0.00001 -0.00008 -0.00195 -0.00203 1.32483 D8 3.00640 -0.00001 -0.00053 0.00022 -0.00031 3.00609 D9 0.01542 0.00004 0.00007 0.00055 0.00062 0.01604 D10 -1.03373 -0.00002 0.00149 -0.00229 -0.00080 -1.03453 D11 1.05148 0.00000 0.00166 -0.00214 -0.00048 1.05100 D12 3.10693 -0.00000 0.00182 -0.00229 -0.00048 3.10645 D13 1.92226 -0.00005 0.00077 -0.00266 -0.00189 1.92038 D14 -2.27572 -0.00002 0.00094 -0.00250 -0.00156 -2.27728 D15 -0.22026 -0.00003 0.00110 -0.00266 -0.00156 -0.22183 D16 -0.02208 -0.00004 -0.00005 -0.00063 -0.00068 -0.02275 D17 3.12859 -0.00002 -0.00058 -0.00057 -0.00115 3.12743 D18 -2.99290 -0.00004 0.00061 -0.00031 0.00029 -2.99261 D19 0.15776 -0.00002 0.00007 -0.00026 -0.00018 0.15758 D20 -0.00570 0.00000 -0.00014 0.00009 -0.00005 -0.00575 D21 3.12952 0.00003 -0.00105 0.00136 0.00031 3.12983 D22 0.00038 -0.00001 0.00006 0.00005 0.00012 0.00049 D23 3.14082 -0.00001 0.00017 -0.00050 -0.00033 3.14049 D24 -0.00443 -0.00002 -0.00008 -0.00030 -0.00038 -0.00481 D25 3.12854 -0.00002 -0.00006 -0.00025 -0.00032 3.12822 D26 0.01781 0.00003 -0.00001 0.00043 0.00041 0.01822 D27 -3.13336 0.00001 0.00055 0.00036 0.00091 -3.13245 D28 -0.00815 -0.00001 0.00007 -0.00007 -0.00000 -0.00816 D29 -3.14092 -0.00001 0.00004 -0.00011 -0.00007 -3.14099 D30 -0.94453 0.00001 0.00111 0.00033 0.00144 -0.94309 D31 1.22298 0.00001 0.00057 0.00117 0.00174 1.22472 D32 -3.01421 -0.00002 0.00097 0.00051 0.00148 -3.01273 D33 -3.00449 0.00004 0.00167 -0.00029 0.00138 -3.00311 D34 -0.83697 0.00004 0.00113 0.00054 0.00167 -0.83530 D35 1.20902 0.00000 0.00153 -0.00011 0.00142 1.21044 D36 1.15174 0.00003 0.00099 0.00059 0.00158 1.15331 D37 -2.96394 0.00003 0.00045 0.00142 0.00187 -2.96206 D38 -0.91794 0.00000 0.00085 0.00077 0.00162 -0.91632 D39 1.27971 0.00007 0.00413 -0.00018 0.00395 1.28366 D40 -0.80758 0.00002 0.00380 -0.00022 0.00359 -0.80400 D41 -2.90848 0.00002 0.00363 -0.00014 0.00349 -2.90499 D42 -2.96535 0.00009 0.00325 0.00101 0.00426 -2.96108 D43 1.23054 0.00004 0.00293 0.00097 0.00390 1.23444 D44 -0.87035 0.00003 0.00275 0.00105 0.00380 -0.86655 D45 -0.84688 0.00008 0.00411 -0.00004 0.00407 -0.84280 D46 -2.93417 0.00003 0.00379 -0.00008 0.00371 -2.93046 D47 1.24812 0.00003 0.00361 0.00000 0.00361 1.25173 D48 -3.05204 0.00001 0.00188 -0.00065 0.00122 -3.05081 D49 0.07950 0.00001 0.00182 -0.00056 0.00126 0.08076 D50 1.17772 -0.00006 0.00262 -0.00179 0.00084 1.17856 D51 -1.97393 -0.00006 0.00257 -0.00169 0.00088 -1.97305 D52 -0.94574 0.00001 0.00160 -0.00050 0.00109 -0.94465 D53 2.18579 0.00002 0.00154 -0.00041 0.00113 2.18693 D54 1.11876 0.00000 -0.00132 0.00076 -0.00056 1.11820 D55 -0.97929 -0.00000 -0.00120 0.00063 -0.00057 -0.97986 D56 -3.07324 -0.00001 -0.00126 0.00065 -0.00061 -3.07385 D57 -1.06453 -0.00001 -0.00076 -0.00005 -0.00081 -1.06534 D58 3.12060 -0.00001 -0.00064 -0.00018 -0.00082 3.11978 D59 1.02666 -0.00002 -0.00070 -0.00016 -0.00086 1.02580 D60 -3.12991 0.00001 -0.00103 0.00039 -0.00064 -3.13055 D61 1.05522 0.00000 -0.00091 0.00026 -0.00064 1.05457 D62 -1.03873 -0.00000 -0.00097 0.00028 -0.00068 -1.03941 D63 1.78553 -0.00006 -0.00111 -0.00086 -0.00197 1.78356 D64 -1.34926 -0.00008 -0.00015 -0.00221 -0.00236 -1.35161 D65 -2.32598 0.00003 -0.00184 0.00027 -0.00157 -2.32755 D66 0.82241 0.00001 -0.00088 -0.00108 -0.00196 0.82046 D67 -0.24311 0.00001 -0.00163 -0.00008 -0.00171 -0.24482 D68 2.90528 -0.00002 -0.00066 -0.00144 -0.00210 2.90319 D69 -0.00028 -0.00000 -0.00030 0.00039 0.00009 -0.00020 D70 3.12854 0.00001 -0.00030 0.00027 -0.00003 3.12851 D71 -3.13226 -0.00001 -0.00025 0.00030 0.00005 -3.13221 D72 -0.00344 0.00000 -0.00025 0.00018 -0.00007 -0.00350 D73 -3.13105 -0.00002 0.00050 -0.00061 -0.00012 -3.13116 D74 0.01699 -0.00001 0.00074 -0.00087 -0.00012 0.01687 D75 0.00110 -0.00001 0.00045 -0.00053 -0.00008 0.00102 D76 -3.13405 -0.00001 0.00069 -0.00078 -0.00008 -3.13413 D77 3.13258 0.00001 -0.00011 0.00014 0.00004 3.13262 D78 -0.00668 0.00001 -0.00009 0.00007 -0.00002 -0.00670 D79 0.00354 0.00001 -0.00011 0.00026 0.00015 0.00369 D80 -3.13572 0.00000 -0.00009 0.00019 0.00009 -3.13563 D81 0.00092 0.00001 -0.00028 0.00042 0.00014 0.00106 D82 -3.14068 0.00000 -0.00012 0.00010 -0.00002 -3.14070 D83 3.13594 0.00001 -0.00053 0.00067 0.00014 3.13608 D84 -0.00566 0.00000 -0.00037 0.00035 -0.00002 -0.00568 D85 0.00513 0.00001 0.00004 -0.00017 -0.00013 0.00501 D86 3.13964 -0.00002 0.00021 -0.00074 -0.00054 3.13911 D87 -3.13522 0.00001 -0.00007 0.00043 0.00036 -3.13486 D88 -0.00071 -0.00001 0.00009 -0.00014 -0.00005 -0.00076 D89 -3.09989 -0.00003 -0.00233 -0.00043 -0.00276 -3.10265 D90 0.04134 -0.00003 -0.00223 -0.00055 -0.00278 0.03856 D91 0.04041 -0.00004 -0.00221 -0.00105 -0.00326 0.03715 D92 -3.10154 -0.00004 -0.00211 -0.00118 -0.00328 -3.10482 D93 3.14099 0.00000 -0.00015 0.00027 0.00012 3.14110 D94 -0.00128 -0.00001 0.00029 -0.00038 -0.00009 -0.00137 D95 -0.00295 0.00001 -0.00016 0.00034 0.00017 -0.00278 D96 3.13796 -0.00000 0.00028 -0.00031 -0.00003 3.13793 D97 3.14007 -0.00001 0.00034 -0.00060 -0.00026 3.13981 D98 -0.00084 -0.00000 -0.00010 0.00006 -0.00005 -0.00089 D99 -0.00151 -0.00001 0.00018 -0.00028 -0.00010 -0.00161 D100 3.14076 0.00000 -0.00027 0.00037 0.00011 3.14087 D101 -3.14091 -0.00001 -0.00002 -0.00018 -0.00020 -3.14110 D102 0.00433 -0.00001 -0.00017 -0.00024 -0.00041 0.00392 D103 0.00104 -0.00000 -0.00012 -0.00006 -0.00017 0.00087 D104 -3.13691 -0.00001 -0.00026 -0.00012 -0.00038 -3.13729 D105 3.14148 0.00001 -0.00002 0.00019 0.00017 -3.14154 D106 0.00082 0.00000 0.00006 0.00009 0.00016 0.00097 D107 -0.00046 0.00000 0.00008 0.00007 0.00015 -0.00032 D108 -3.14112 0.00000 0.00016 -0.00003 0.00013 -3.14099 D109 -0.00094 0.00000 0.00007 0.00001 0.00008 -0.00086 D110 -3.14064 0.00000 -0.00004 0.00003 -0.00001 -3.14065 D111 3.13706 0.00001 0.00022 0.00007 0.00029 3.13735 D112 -0.00264 0.00000 0.00011 0.00009 0.00020 -0.00245 D113 -0.00021 -0.00000 -0.00000 -0.00003 -0.00003 -0.00023 D114 -3.14142 -0.00000 0.00003 -0.00010 -0.00007 -3.14149 D115 3.14044 0.00000 -0.00008 0.00007 -0.00001 3.14042 D116 -0.00078 -0.00000 -0.00005 -0.00001 -0.00006 -0.00084 D117 0.00025 0.00000 0.00001 0.00004 0.00004 0.00029 D118 -3.14049 0.00000 -0.00010 0.00009 -0.00001 -3.14050 D119 3.13996 0.00000 0.00012 0.00002 0.00013 3.14009 D120 -0.00077 0.00000 0.00001 0.00007 0.00008 -0.00069 D121 0.00032 -0.00000 -0.00004 -0.00003 -0.00007 0.00025 D122 3.14106 -0.00000 0.00006 -0.00008 -0.00002 3.14104 D123 3.14154 0.00000 -0.00008 0.00005 -0.00002 3.14151 D124 -0.00091 0.00000 0.00003 -0.00000 0.00003 -0.00088 Item Value Threshold Converged? Maximum Force 0.000239 0.000002 NO RMS Force 0.000051 0.000001 NO Maximum Displacement 0.032359 0.000006 NO RMS Displacement 0.005368 0.000004 NO Predicted change in Energy=-2.033345D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756202 -1.457840 2.595637 2 9 0 -3.559935 -1.023289 1.728719 3 9 0 -6.950344 -0.995636 -1.508261 4 8 0 -0.807207 0.382653 -1.205391 5 7 0 -2.247625 1.998970 0.851485 6 7 0 1.598584 -1.026635 0.202225 7 7 0 -2.027028 2.783994 -0.238035 8 7 0 -3.924928 3.417843 0.833562 9 7 0 8.783060 0.610813 -1.733815 10 6 0 -1.521531 -0.150908 -0.111348 11 6 0 -0.843428 -1.505828 0.252241 12 6 0 -1.419783 0.831910 1.077554 13 6 0 -2.985184 -0.390959 -0.484261 14 6 0 -0.758846 -2.418648 -0.966185 15 6 0 0.514819 -1.313286 0.861824 16 6 0 -3.938753 -0.813840 0.441863 17 6 0 -3.439413 -0.182044 -1.788124 18 6 0 2.686763 -0.897157 1.036987 19 6 0 -5.272458 -1.023792 0.132827 20 6 0 -4.767208 -0.380759 -2.152174 21 6 0 -3.385350 2.382701 1.459782 22 6 0 2.413027 -1.093752 2.371795 23 6 0 -5.662474 -0.799375 -1.179568 24 6 0 3.994250 -0.576133 0.462085 25 6 0 -3.061945 3.615012 -0.192765 26 6 0 5.145153 -0.478085 1.260630 27 6 0 4.114660 -0.359129 -0.919420 28 6 0 6.374580 -0.173359 0.703988 29 6 0 5.339937 -0.054149 -1.488002 30 6 0 6.483163 0.041811 -0.679721 31 6 0 7.746212 0.354402 -1.258083 32 1 0 -1.484833 -1.970977 1.009728 33 1 0 -0.378511 1.150670 1.180955 34 1 0 -1.744101 0.377184 2.014570 35 1 0 -0.114395 -1.975666 -1.726732 36 1 0 -1.749676 -2.578543 -1.399229 37 1 0 -0.345381 -3.390275 -0.686992 38 1 0 -1.059842 1.320563 -1.277161 39 1 0 -2.716770 0.140373 -2.530188 40 1 0 -5.976917 -1.347434 0.888678 41 1 0 -5.108408 -0.216271 -3.167457 42 1 0 -3.765168 1.888478 2.343567 43 1 0 3.085811 -1.050733 3.216492 44 1 0 -3.185777 4.395756 -0.930061 45 1 0 5.081616 -0.644988 2.331542 46 1 0 3.227101 -0.433728 -1.538268 47 1 0 7.257401 -0.101002 1.330258 48 1 0 5.422478 0.111907 -2.556973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423734 0.000000 3 F 8.743366 4.687608 0.000000 4 O 4.503274 4.261830 6.303138 0.000000 5 N 4.900468 3.409655 6.054059 2.986307 0.000000 6 N 2.573707 5.379639 8.718422 3.123347 4.936511 7 N 5.811129 4.551190 6.335464 2.861849 1.360874 8 N 6.984996 4.545127 5.840896 4.805195 2.197013 9 N 9.351681 12.923195 15.816812 9.607523 11.414323 10 C 3.771460 2.881317 5.668945 1.411338 2.465002 11 C 2.837715 3.129256 6.376055 2.385867 3.822888 12 C 3.504632 2.906206 6.372869 2.406018 1.448606 13 C 4.962053 2.372227 4.139650 2.421175 2.835485 14 C 3.988120 4.129847 6.376006 2.811911 5.003573 15 C 1.756494 4.176030 7.838804 2.982841 4.313032 16 C 5.205389 1.357708 3.592452 3.735187 3.307507 17 C 6.200661 3.618067 3.614816 2.754445 3.625564 18 C 2.543782 6.286147 9.968040 4.344422 5.724522 19 C 6.526758 2.340856 2.347181 4.869023 4.336263 20 C 7.362735 4.114813 2.357706 4.142560 4.586215 21 C 5.761282 3.421048 5.738607 4.213095 1.345991 22 C 1.711062 6.007894 10.135934 5.034475 5.796374 23 C 7.475638 3.595684 1.343564 4.997148 4.859744 24 C 3.976734 7.672681 11.128449 5.172401 6.763416 25 C 6.934498 5.045189 6.173188 4.069079 2.089297 26 C 4.690955 8.734696 12.419165 6.500209 7.807457 27 C 4.984179 8.145745 11.098927 4.985658 7.012518 28 C 6.065839 10.023325 13.532323 7.452042 8.892873 29 C 6.297388 9.512847 12.326306 6.169120 8.201195 30 C 6.765723 10.382622 13.498958 7.317239 9.077540 31 C 8.185085 11.774888 14.760553 8.553627 10.345611 32 H 2.792965 2.391885 6.096176 3.302348 4.045662 33 H 3.176983 3.891992 7.418052 2.543281 2.078883 34 H 3.155387 2.310907 6.434278 3.353498 2.058274 35 H 4.439477 4.971812 6.909297 2.512658 5.195729 36 H 4.847098 3.934452 5.437317 3.113599 5.125162 37 H 3.965280 4.666010 7.073493 3.836275 5.918565 38 H 5.100599 4.558446 6.333735 0.973988 2.530257 39 H 6.394522 4.494812 4.500889 2.336711 3.887183 40 H 6.946999 2.579252 2.610868 5.839883 5.010731 41 H 8.315551 5.198229 2.598666 4.765370 5.407704 42 H 5.630646 2.983043 5.770619 4.859234 2.131069 43 H 2.445051 6.810298 11.092823 6.063269 6.583274 44 H 7.888874 6.047740 6.601014 4.673158 3.130274 45 H 4.409046 8.670808 12.634678 6.945803 7.930880 46 H 4.923751 7.555439 10.192989 4.129519 6.449928 47 H 6.760754 10.863892 14.516114 8.467664 9.746006 48 H 7.126544 10.016965 12.466482 6.380365 8.602853 6 7 8 9 10 6 N 0.000000 7 N 5.278236 0.000000 8 N 7.117664 2.269826 0.000000 9 N 7.618805 11.127358 13.265135 0.000000 10 C 3.255816 2.980809 4.405128 10.459312 0.000000 11 C 2.489086 4.477036 5.837474 10.054545 1.558149 12 C 3.651154 2.431081 3.608647 10.585400 1.545889 13 C 4.678276 3.325510 4.138448 11.876721 1.529369 14 C 2.976636 5.404255 6.879520 10.040661 2.540685 15 C 1.300687 4.945542 6.488123 8.877123 2.538682 16 C 5.546602 4.130539 4.249795 12.984904 2.566804 17 C 5.482356 3.632490 4.479749 12.248282 2.547708 18 C 1.377581 6.115258 7.897789 6.864121 4.425529 19 C 6.871393 5.016930 4.694144 14.272838 3.858887 20 C 6.817892 4.603061 4.904429 13.592940 3.840862 21 C 6.168031 2.211031 1.324695 12.704679 3.515885 22 C 2.318374 6.446877 7.930342 7.767812 4.747178 23 C 7.394861 5.190712 4.985649 14.524782 4.325392 24 C 2.451469 6.930831 8.877118 5.400326 5.561788 25 C 6.589493 1.328041 1.355345 12.316826 4.069601 26 C 3.741562 8.020433 9.880639 4.835987 6.814253 27 C 2.834483 6.932809 9.053918 4.837147 5.697630 28 C 4.877498 8.956582 10.908409 3.515478 7.938126 29 C 4.219043 7.993100 10.162781 3.515351 6.998877 30 C 5.077255 8.951983 11.046084 2.593146 8.027161 31 C 6.467851 10.122235 12.246434 1.169240 9.352080 32 H 3.324350 4.945770 5.918149 10.937198 2.137945 33 H 3.099591 2.720090 4.223486 9.629211 2.161168 34 H 4.053251 3.308627 3.923824 11.177034 2.201805 35 H 2.748787 5.341230 7.082740 9.265778 2.814114 36 H 4.022924 5.493823 6.758233 11.010108 2.757553 37 H 3.186927 6.414912 7.840645 10.021626 3.494023 38 H 3.842544 2.038838 4.130672 9.879018 1.933263 39 H 5.239300 3.566292 4.849358 11.536968 2.713711 40 H 7.613300 5.825787 5.188599 15.118503 4.720402 41 H 7.549515 5.203653 5.533133 13.989721 4.712723 42 H 6.469394 3.238479 2.155132 13.255772 3.901232 43 H 3.361284 7.264985 8.648525 7.728190 5.754286 44 H 7.319461 2.102232 2.147795 12.578748 4.910414 45 H 4.100142 8.300209 9.993417 5.639579 7.057859 46 H 2.456201 6.296842 8.462370 5.656676 4.966447 47 H 5.843926 9.848014 11.733434 3.496120 8.896649 48 H 4.850940 8.246979 10.478499 3.495713 7.366778 11 12 13 14 15 11 C 0.000000 12 C 2.545259 0.000000 13 C 2.524378 2.526887 0.000000 14 C 1.524781 3.896131 3.049648 0.000000 15 C 1.501166 2.896738 3.861690 2.487100 0.000000 16 C 3.177394 3.075354 1.394929 3.830119 4.501123 17 C 3.557334 3.649537 1.396434 3.586561 4.892635 18 C 3.667228 4.455900 5.894185 4.266130 2.218375 19 C 4.456784 4.379412 2.452121 4.850376 5.840190 20 C 4.737408 4.806970 2.440829 4.650433 6.152528 21 C 4.800018 2.532687 3.410663 5.986384 5.406403 22 C 3.907278 4.480365 6.147492 4.791476 2.435447 23 C 5.076648 5.075049 2.796094 5.168476 6.526127 24 C 4.930670 5.627890 7.045734 5.294030 3.579054 25 C 5.598468 3.472184 4.017296 6.504421 6.180091 26 C 6.159238 6.696864 8.315926 6.601644 4.721928 27 C 5.222102 6.003044 7.113238 5.291018 4.128208 28 C 7.353855 7.867796 9.437397 7.662674 5.971695 29 C 6.585577 7.284298 8.392174 6.561883 5.512611 30 C 7.546037 8.134422 9.480247 7.653928 6.311401 31 C 8.917592 9.470939 10.785046 8.950476 7.718046 32 H 1.096152 2.804463 2.641877 2.152138 2.110223 33 H 2.852304 1.093868 3.456054 4.182690 2.640258 34 H 2.731803 1.090851 2.893871 4.203845 3.047824 35 H 2.160687 4.177384 3.506631 1.090863 2.745046 36 H 2.167799 4.227821 2.673793 1.093086 3.441100 37 H 2.163643 4.700512 4.000694 1.092227 2.729956 38 H 3.220931 2.431671 2.695356 3.764174 3.740585 39 H 3.736482 3.895665 2.130770 3.581642 4.905307 40 H 5.175215 5.054966 3.427867 5.640592 6.491881 41 H 5.616702 5.720556 3.426096 5.349276 7.004229 42 H 4.942825 2.867046 3.714946 6.208363 5.546634 43 H 4.942956 5.331020 7.140578 5.843575 3.496197 44 H 6.458570 4.455363 4.811613 7.233769 7.035512 45 H 6.338035 6.783945 8.547897 6.937714 4.843793 46 H 4.574334 5.480684 6.301210 4.489428 3.727002 47 H 8.292111 8.730848 10.406109 8.654788 6.866694 48 H 7.054809 7.781050 8.673972 6.866083 6.148534 16 17 18 19 20 16 C 0.000000 17 C 2.370938 0.000000 18 C 6.652712 6.784001 0.000000 19 C 1.385047 2.785435 8.011414 0.000000 20 C 2.757340 1.391064 8.123983 2.426932 0.000000 21 C 3.400042 4.138808 6.914245 4.114144 4.753153 22 C 6.644403 7.237899 1.376697 8.005283 8.516480 23 C 2.366530 2.386093 8.639008 1.387392 1.386616 24 C 7.936589 7.776766 1.463930 9.283356 9.145254 25 C 4.559196 4.135854 7.410776 5.148871 4.765856 26 C 9.126908 9.114676 2.503861 10.492682 10.483874 27 C 8.180300 7.605920 2.481107 9.469266 8.967036 28 C 10.336525 10.125470 3.772898 11.692004 11.503917 29 C 9.507660 8.785409 3.758399 10.779157 10.134209 30 C 10.516958 9.986800 4.270995 11.831753 11.354185 31 C 11.865622 11.211017 5.694889 13.165099 12.566843 32 H 2.771851 3.853393 4.307673 4.001528 4.827049 33 H 4.132902 4.467737 3.689204 5.456884 5.719763 34 H 2.951007 4.200869 4.712979 4.237098 5.203404 35 H 4.547346 3.778438 4.080173 5.565037 4.936942 36 H 3.360930 2.957981 5.333311 4.144205 3.808238 37 H 4.563403 4.591107 4.287382 5.527064 5.545854 38 H 3.974777 2.860292 4.930580 5.022968 4.171895 39 H 3.352141 1.084815 6.557391 3.870203 2.149132 40 H 2.153714 3.868117 8.676642 1.082736 3.412424 41 H 3.840881 2.165474 8.882886 3.401599 1.083639 42 H 3.308948 4.632931 7.148030 3.954822 5.134706 43 H 7.556400 8.269180 2.221050 8.909006 9.536317 44 H 5.439581 4.664425 8.146837 5.903852 5.177797 45 H 9.217725 9.475964 2.734004 10.591728 10.824641 46 H 7.444116 6.675941 2.671829 8.682353 8.018022 47 H 11.253944 11.142383 4.648720 12.620728 12.521854 48 H 9.873331 8.900036 4.628055 11.086321 10.209618 21 22 23 24 25 21 C 0.000000 22 C 6.821926 0.000000 23 C 4.719860 8.826809 0.000000 24 C 8.013027 2.532823 9.797816 0.000000 25 C 2.086646 7.663207 5.217600 8.233129 0.000000 26 C 8.999625 3.013013 11.084341 1.404231 9.285594 27 C 8.332370 3.777211 9.790498 1.403619 8.235623 28 C 10.117356 4.395749 12.199605 2.426255 10.208032 29 C 9.526715 4.954353 11.031933 2.426145 9.259158 30 C 10.365558 5.212223 12.184988 2.807180 10.203626 31 C 11.636686 6.611810 13.458463 4.231086 11.339433 32 H 4.771690 4.221144 4.859872 5.680304 5.927609 33 H 3.261400 3.774681 6.106965 4.756013 3.893701 34 H 2.650205 4.424136 5.190420 6.020606 4.134316 35 H 6.312557 4.895258 5.697739 4.861129 6.503598 36 H 5.955108 5.809761 4.303914 6.361354 6.444976 37 H 6.868573 4.715826 5.935223 5.298318 7.529809 38 H 3.745262 5.586110 5.068323 5.671533 3.232465 39 H 4.625462 7.201897 3.374089 7.382742 4.201882 40 H 4.577803 8.523799 2.162611 10.010049 5.855975 41 H 5.579868 9.382178 2.144458 9.806195 5.264554 42 H 1.081477 6.860363 4.820458 8.356007 3.147764 43 H 7.533288 1.080741 9.793928 2.938922 8.437246 44 H 3.131066 8.507853 5.760701 8.843673 1.080973 45 H 9.034179 2.706359 11.304301 2.163787 9.530861 46 H 7.787496 4.048079 8.904320 2.147140 7.599657 47 H 10.929488 5.053545 13.179914 3.409931 11.073268 48 H 9.943273 5.899421 11.207313 3.409977 9.478748 26 27 28 29 30 26 C 0.000000 27 C 2.414267 0.000000 28 C 1.383545 2.788764 0.000000 29 C 2.787946 1.384775 2.426833 0.000000 30 C 2.413612 2.414128 1.404542 1.403385 0.000000 31 C 3.715166 3.716448 2.451455 2.451517 1.423906 32 H 6.800617 6.137914 8.068164 7.516008 8.390143 33 H 5.759345 5.184559 6.898172 6.424606 7.195432 34 H 6.982960 6.593598 8.242190 7.914395 8.663691 35 H 6.231366 4.598896 7.159853 5.787828 6.978124 36 H 7.682802 6.288597 8.729946 7.526159 8.669693 37 H 6.513068 5.397576 7.579000 6.640346 7.642531 38 H 6.941000 5.452047 7.837562 6.549157 7.673921 39 H 8.750007 7.036513 9.654582 8.126163 9.384706 40 H 11.162194 10.299801 12.408547 11.635823 12.635010 41 H 11.171930 9.494159 12.118124 10.583703 11.858328 42 H 9.282629 8.819893 10.476348 10.067654 10.843373 43 H 2.897277 4.317709 4.230657 5.310982 5.283571 44 H 9.897367 8.712372 10.721351 9.633315 10.606975 45 H 1.085701 3.403744 2.131460 3.873595 3.391715 46 H 3.393335 1.084573 3.873257 2.147250 3.400761 47 H 2.146772 3.873565 1.084815 3.409025 2.158670 48 H 3.872866 2.147986 3.409067 1.084936 2.157322 31 32 33 34 35 31 C 0.000000 32 H 9.785834 0.000000 33 H 8.520215 3.316315 0.000000 34 H 10.038766 2.567254 1.777085 0.000000 35 H 8.212063 3.060446 4.277659 4.710540 0.000000 36 H 9.939516 2.498469 4.737559 4.515570 1.773376 37 H 8.934351 2.488296 4.910245 4.842376 1.770743 38 H 8.858917 4.030474 2.556445 3.491944 3.458484 39 H 10.542203 4.301915 4.501193 4.653707 3.448988 40 H 13.993895 4.536770 6.137435 4.707300 6.450133 41 H 13.008176 5.801565 6.568800 6.206783 5.487379 42 H 12.158830 4.677013 3.655883 2.544987 6.695303 43 H 6.611774 5.158240 4.581606 5.177993 5.960896 44 H 11.659697 6.869592 4.782021 5.186348 7.117801 45 H 4.580858 6.828154 5.861845 6.909104 6.725981 46 H 4.595869 5.572947 4.785909 6.163853 3.684927 47 H 2.673170 8.945737 7.739259 9.040132 8.197739 48 H 2.673136 8.048025 6.978725 8.504660 5.975301 36 37 38 39 40 36 H 0.000000 37 H 1.771506 0.000000 38 H 3.961540 4.801120 0.000000 39 H 3.099491 4.635335 2.389213 0.000000 40 H 4.961825 6.194363 5.998892 4.952855 0.000000 41 H 4.470798 6.238063 4.725036 2.500648 4.299542 42 H 6.166442 6.981724 4.555326 5.282850 4.180869 43 H 6.857187 5.699449 6.557622 8.253061 9.361613 44 H 7.136060 8.291515 3.754583 4.570412 6.639466 45 H 8.020214 6.789731 7.389427 9.223234 11.174366 46 H 5.421059 4.714708 4.639353 6.053355 9.562368 47 H 9.732202 8.525897 8.831535 10.697916 13.300217 48 H 7.747173 7.002164 6.717086 8.139342 11.997850 41 42 43 44 45 41 H 0.000000 42 H 6.050260 0.000000 43 H 10.420957 7.505789 0.000000 44 H 5.474783 4.163986 9.283909 0.000000 45 H 11.587035 9.202401 2.220586 10.217483 0.000000 46 H 8.496015 8.327852 4.796707 8.051015 4.296427 47 H 13.158874 11.246415 4.675686 11.592664 2.456121 48 H 10.553671 10.563349 6.335980 9.751937 4.958493 46 47 48 46 H 0.000000 47 H 4.958070 0.000000 48 H 2.480959 4.303816 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933827 0.0607033 0.0594684 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.7056082050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= -0.000292 0.000218 0.000398 Rot= 1.000000 0.000024 -0.000005 0.000055 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1356 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1632 1468. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599206 A.U. after 9 cycles NFock= 9 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 0.000013826 -0.000016800 0.000049173 2 9 -0.000022277 -0.000028962 0.000071701 3 9 0.000130520 0.000025732 0.000032368 4 8 -0.000005707 0.000065221 0.000065583 5 7 0.000178482 -0.000047994 -0.000005896 6 7 -0.000105683 -0.000018003 0.000045706 7 7 0.000031527 -0.000009791 -0.000016999 8 7 0.000097808 -0.000082911 0.000032986 9 7 0.000019794 0.000002069 0.000025647 10 6 -0.000012810 0.000109142 -0.000045517 11 6 0.000019229 -0.000108818 0.000002382 12 6 -0.000063230 0.000033633 0.000065303 13 6 -0.000043979 -0.000017925 0.000075197 14 6 -0.000012352 -0.000073614 -0.000040050 15 6 -0.000005973 0.000042354 -0.000070817 16 6 -0.000089765 -0.000015879 -0.000131854 17 6 -0.000105910 0.000009121 -0.000138560 18 6 -0.000001742 -0.000028646 0.000054344 19 6 0.000105170 0.000003921 0.000088109 20 6 0.000085928 0.000010769 0.000019379 21 6 -0.000223836 0.000023966 0.000068764 22 6 0.000047081 0.000021061 -0.000030529 23 6 -0.000190837 -0.000030870 -0.000083930 24 6 0.000045033 -0.000005836 0.000073740 25 6 -0.000026159 0.000058638 -0.000057099 26 6 0.000046585 0.000013236 0.000045332 27 6 0.000064687 0.000021120 -0.000200884 28 6 -0.000021549 -0.000023289 0.000091286 29 6 -0.000071543 -0.000007995 -0.000005085 30 6 0.000023496 0.000010662 -0.000020469 31 6 -0.000093987 -0.000010489 -0.000021683 32 1 -0.000002302 0.000036346 -0.000009006 33 1 0.000000730 -0.000000105 -0.000035520 34 1 0.000066172 0.000036620 -0.000009191 35 1 0.000019567 0.000014807 -0.000009490 36 1 0.000040413 -0.000003460 0.000012696 37 1 -0.000003601 0.000019684 -0.000011184 38 1 -0.000000354 -0.000023552 -0.000000648 39 1 0.000011443 0.000017659 0.000033029 40 1 -0.000018695 -0.000002081 -0.000000011 41 1 -0.000015641 0.000000178 -0.000019635 42 1 0.000032628 -0.000017995 -0.000001552 43 1 0.000018491 -0.000021352 0.000002339 44 1 0.000010596 -0.000003165 0.000005302 45 1 -0.000001166 0.000013447 -0.000004058 46 1 0.000037280 0.000010056 0.000011356 47 1 -0.000000596 -0.000004798 0.000024096 48 1 -0.000006791 0.000004887 -0.000026150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223836 RMS 0.000056620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164383 RMS 0.000037544 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.10D-06 DEPred=-2.03D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 6.5379D-01 4.7800D-02 Trust test= 1.03D+00 RLast= 1.59D-02 DXMaxT set to 3.89D-01 ITU= 1 0 1 1 1 0 0 Eigenvalues --- 0.00296 0.00413 0.00456 0.00672 0.00879 Eigenvalues --- 0.00923 0.01077 0.01279 0.01479 0.01585 Eigenvalues --- 0.01679 0.01705 0.01759 0.01801 0.01949 Eigenvalues --- 0.02041 0.02044 0.02097 0.02121 0.02130 Eigenvalues --- 0.02147 0.02168 0.02171 0.02172 0.02190 Eigenvalues --- 0.02208 0.02214 0.02230 0.02238 0.02256 Eigenvalues --- 0.02260 0.02272 0.02334 0.02416 0.02458 Eigenvalues --- 0.02546 0.02638 0.02825 0.03886 0.04903 Eigenvalues --- 0.04964 0.05410 0.05640 0.05685 0.05749 Eigenvalues --- 0.06037 0.06766 0.07433 0.09279 0.12742 Eigenvalues --- 0.15131 0.15972 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16013 0.16068 0.16178 0.16918 Eigenvalues --- 0.17430 0.19027 0.19483 0.21940 0.22261 Eigenvalues --- 0.22448 0.22823 0.23330 0.23606 0.23842 Eigenvalues --- 0.24127 0.24559 0.24783 0.24872 0.24951 Eigenvalues --- 0.24999 0.25000 0.25063 0.25328 0.26604 Eigenvalues --- 0.27660 0.27992 0.28446 0.29092 0.29390 Eigenvalues --- 0.30326 0.32395 0.32959 0.33388 0.34176 Eigenvalues --- 0.34334 0.34519 0.34572 0.34826 0.35225 Eigenvalues --- 0.35265 0.35378 0.35382 0.35441 0.35510 Eigenvalues --- 0.35629 0.35707 0.35838 0.35911 0.36095 Eigenvalues --- 0.36593 0.39871 0.41420 0.41925 0.42230 Eigenvalues --- 0.42874 0.42978 0.44703 0.45062 0.45902 Eigenvalues --- 0.46605 0.46731 0.46980 0.47051 0.47501 Eigenvalues --- 0.47752 0.48123 0.48541 0.50823 0.51044 Eigenvalues --- 0.52592 0.53147 0.54997 0.56784 0.59246 Eigenvalues --- 0.61726 0.64176 1.22233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.98949334D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79353 -0.35637 -0.33137 -0.05801 -0.01881 RFO-DIIS coefs: -0.00571 -0.02326 Iteration 1 RMS(Cart)= 0.00481727 RMS(Int)= 0.00000741 Iteration 2 RMS(Cart)= 0.00001249 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31929 0.00007 -0.00054 0.00033 -0.00021 3.31908 R2 3.23344 0.00003 0.00004 0.00011 0.00015 3.23359 R3 2.56570 0.00007 -0.00014 0.00017 0.00003 2.56572 R4 2.53897 -0.00014 0.00021 -0.00030 -0.00008 2.53888 R5 2.66704 -0.00004 0.00036 -0.00021 0.00015 2.66719 R6 1.84057 -0.00002 -0.00002 -0.00003 -0.00004 1.84053 R7 2.57168 0.00003 0.00009 -0.00002 0.00007 2.57175 R8 2.73747 -0.00012 0.00005 -0.00022 -0.00017 2.73730 R9 2.54356 0.00009 -0.00026 0.00027 0.00001 2.54356 R10 2.45794 -0.00005 0.00012 -0.00014 -0.00001 2.45793 R11 2.60325 0.00006 -0.00008 0.00006 -0.00002 2.60323 R12 2.50963 0.00001 0.00002 0.00004 0.00006 2.50969 R13 2.50331 -0.00006 0.00018 -0.00020 -0.00002 2.50329 R14 2.56123 0.00004 -0.00000 -0.00000 -0.00001 2.56122 R15 2.20954 0.00001 -0.00003 -0.00000 -0.00004 2.20951 R16 2.94447 0.00013 -0.00028 0.00043 0.00015 2.94463 R17 2.92131 0.00002 -0.00002 0.00008 0.00006 2.92137 R18 2.89009 0.00016 -0.00017 0.00044 0.00026 2.89035 R19 2.88142 0.00006 -0.00001 0.00010 0.00010 2.88151 R20 2.83679 0.00002 0.00008 0.00003 0.00010 2.83690 R21 2.07143 -0.00002 0.00018 -0.00008 0.00010 2.07153 R22 2.06711 -0.00000 -0.00002 -0.00000 -0.00002 2.06709 R23 2.06141 -0.00004 0.00002 -0.00006 -0.00003 2.06138 R24 2.63603 0.00004 0.00003 0.00004 0.00007 2.63610 R25 2.63888 0.00011 -0.00020 0.00022 0.00002 2.63889 R26 2.06143 0.00002 -0.00005 0.00005 -0.00001 2.06142 R27 2.06563 -0.00004 0.00002 -0.00008 -0.00006 2.06557 R28 2.06401 -0.00002 0.00002 -0.00004 -0.00002 2.06399 R29 2.61736 -0.00006 0.00004 -0.00011 -0.00008 2.61728 R30 2.62873 -0.00004 0.00013 -0.00010 0.00003 2.62876 R31 2.05000 -0.00001 0.00002 -0.00003 -0.00001 2.05000 R32 2.60158 -0.00004 0.00004 -0.00006 -0.00002 2.60156 R33 2.76643 0.00005 0.00002 0.00009 0.00011 2.76654 R34 2.62179 0.00006 -0.00004 0.00011 0.00007 2.62186 R35 2.04607 0.00001 -0.00002 0.00003 0.00002 2.04609 R36 2.62032 0.00002 -0.00011 0.00006 -0.00005 2.62028 R37 2.04778 0.00002 -0.00004 0.00005 0.00002 2.04780 R38 2.04370 -0.00001 0.00008 -0.00003 0.00005 2.04375 R39 2.04230 0.00001 -0.00000 0.00003 0.00002 2.04233 R40 2.65361 0.00002 -0.00003 0.00002 -0.00001 2.65360 R41 2.65246 0.00016 -0.00011 0.00026 0.00015 2.65260 R42 2.04274 -0.00000 0.00007 -0.00004 0.00003 2.04278 R43 2.61452 -0.00007 -0.00001 -0.00010 -0.00011 2.61441 R44 2.05168 -0.00001 0.00006 -0.00001 0.00004 2.05172 R45 2.61685 -0.00010 0.00008 -0.00016 -0.00008 2.61677 R46 2.04955 -0.00004 0.00002 -0.00007 -0.00005 2.04950 R47 2.65420 0.00009 -0.00006 0.00013 0.00007 2.65427 R48 2.05000 0.00001 0.00002 0.00003 0.00005 2.05005 R49 2.65201 0.00003 -0.00005 0.00004 -0.00001 2.65200 R50 2.05023 0.00003 0.00000 0.00006 0.00006 2.05030 R51 2.69079 -0.00007 0.00010 -0.00011 -0.00001 2.69078 A1 1.55722 0.00001 0.00013 -0.00003 0.00010 1.55732 A2 1.86491 -0.00000 -0.00010 0.00000 -0.00010 1.86481 A3 2.09098 -0.00003 0.00023 -0.00016 0.00007 2.09105 A4 1.91174 0.00003 0.00006 0.00004 0.00010 1.91184 A5 2.26817 -0.00000 -0.00046 0.00009 -0.00037 2.26779 A6 1.95153 0.00004 -0.00003 0.00014 0.00011 1.95164 A7 1.77966 -0.00001 0.00016 -0.00011 0.00005 1.77971 A8 1.78472 0.00008 0.00027 0.00003 0.00029 1.78501 A9 1.86436 0.00005 0.00033 -0.00019 0.00014 1.86450 A10 1.89917 -0.00007 -0.00005 -0.00056 -0.00061 1.89856 A11 1.93340 -0.00002 -0.00009 0.00013 0.00005 1.93345 A12 1.92275 -0.00004 0.00002 -0.00002 -0.00000 1.92275 A13 1.91443 -0.00002 -0.00007 0.00008 0.00002 1.91444 A14 1.92870 0.00010 -0.00013 0.00053 0.00039 1.92909 A15 1.93719 0.00008 0.00015 0.00015 0.00030 1.93749 A16 1.95734 -0.00002 0.00003 -0.00006 -0.00003 1.95731 A17 1.85001 -0.00004 -0.00006 -0.00017 -0.00023 1.84978 A18 1.92952 -0.00005 0.00013 -0.00026 -0.00013 1.92939 A19 1.90776 0.00001 -0.00020 0.00030 0.00011 1.90786 A20 1.87889 0.00002 -0.00009 0.00006 -0.00003 1.87886 A21 1.93324 -0.00006 -0.00020 -0.00005 -0.00025 1.93299 A22 1.90073 0.00001 0.00025 -0.00027 -0.00002 1.90071 A23 1.87547 0.00003 -0.00026 0.00041 0.00015 1.87562 A24 1.89718 -0.00001 0.00026 -0.00048 -0.00022 1.89696 A25 1.95630 0.00005 -0.00006 0.00045 0.00039 1.95669 A26 1.90000 -0.00002 0.00002 -0.00007 -0.00005 1.89995 A27 2.14114 0.00011 -0.00027 0.00032 0.00004 2.14118 A28 2.11237 -0.00006 0.00014 -0.00015 -0.00001 2.11236 A29 2.02963 -0.00005 0.00014 -0.00016 -0.00003 2.02961 A30 1.92494 -0.00001 -0.00000 -0.00015 -0.00015 1.92478 A31 1.93249 0.00001 -0.00001 0.00007 0.00006 1.93255 A32 1.92761 -0.00000 0.00006 -0.00003 0.00004 1.92765 A33 1.89516 0.00001 -0.00001 0.00009 0.00008 1.89523 A34 1.89212 0.00000 -0.00003 0.00000 -0.00003 1.89209 A35 1.89049 -0.00001 -0.00001 0.00002 0.00001 1.89051 A36 1.98690 -0.00004 0.00003 -0.00011 -0.00008 1.98682 A37 2.11135 0.00007 0.00016 0.00021 0.00037 2.11172 A38 2.18491 -0.00003 -0.00019 -0.00009 -0.00029 2.18463 A39 2.07751 0.00005 -0.00010 0.00012 0.00001 2.07753 A40 2.04515 -0.00007 0.00021 -0.00022 -0.00001 2.04514 A41 2.16045 0.00002 -0.00011 0.00010 -0.00001 2.16044 A42 2.13349 0.00002 -0.00004 0.00006 0.00003 2.13352 A43 2.05611 -0.00004 0.00013 -0.00025 -0.00012 2.05598 A44 2.09357 0.00002 -0.00009 0.00019 0.00010 2.09366 A45 2.00098 -0.00000 0.00002 -0.00003 -0.00001 2.00097 A46 2.08076 0.00007 -0.00002 0.00015 0.00013 2.08090 A47 2.20144 -0.00007 0.00001 -0.00013 -0.00012 2.20132 A48 2.04568 0.00002 -0.00003 0.00006 0.00003 2.04571 A49 2.11304 0.00000 -0.00001 0.00005 0.00004 2.11308 A50 2.12446 -0.00002 0.00004 -0.00011 -0.00007 2.12439 A51 2.06672 0.00000 -0.00007 0.00006 -0.00002 2.06670 A52 2.12241 0.00001 -0.00007 0.00008 0.00002 2.12242 A53 2.09406 -0.00001 0.00014 -0.00014 -0.00000 2.09406 A54 1.93203 -0.00007 -0.00018 -0.00005 -0.00023 1.93181 A55 2.13637 -0.00000 0.00002 -0.00010 -0.00008 2.13628 A56 2.21475 0.00007 0.00016 0.00015 0.00031 2.21506 A57 1.92811 -0.00001 -0.00014 0.00003 -0.00012 1.92799 A58 2.10483 0.00001 0.00002 0.00005 0.00007 2.10490 A59 2.25022 -0.00000 0.00012 -0.00009 0.00004 2.25026 A60 2.06832 0.00001 -0.00011 0.00006 -0.00005 2.06827 A61 2.08448 0.00001 -0.00001 0.00006 0.00005 2.08453 A62 2.13039 -0.00001 0.00011 -0.00012 -0.00001 2.13038 A63 2.12233 -0.00009 0.00005 -0.00023 -0.00018 2.12216 A64 2.09099 0.00006 0.00004 0.00011 0.00015 2.09114 A65 2.06986 0.00003 -0.00010 0.00012 0.00003 2.06989 A66 2.01636 -0.00003 -0.00032 0.00010 -0.00023 2.01614 A67 2.11528 0.00001 0.00019 -0.00009 0.00009 2.11537 A68 2.15151 0.00003 0.00014 -0.00001 0.00013 2.15164 A69 2.11167 -0.00002 0.00004 -0.00007 -0.00002 2.11165 A70 2.09697 0.00001 0.00001 0.00001 0.00002 2.09699 A71 2.07454 0.00001 -0.00005 0.00005 0.00000 2.07454 A72 2.11073 -0.00002 0.00003 -0.00008 -0.00005 2.11068 A73 2.07232 0.00002 0.00006 0.00001 0.00007 2.07239 A74 2.10013 -0.00000 -0.00009 0.00006 -0.00002 2.10011 A75 2.09301 -0.00002 0.00009 -0.00007 0.00003 2.09304 A76 2.10084 -0.00001 -0.00005 -0.00001 -0.00005 2.10078 A77 2.08933 0.00003 -0.00005 0.00008 0.00003 2.08936 A78 2.09367 -0.00003 0.00009 -0.00007 0.00002 2.09369 A79 2.10085 0.00001 -0.00006 0.00003 -0.00003 2.10082 A80 2.08867 0.00003 -0.00003 0.00004 0.00001 2.08868 A81 2.08743 0.00006 -0.00016 0.00015 -0.00001 2.08742 A82 2.09712 -0.00002 0.00010 -0.00004 0.00006 2.09719 A83 2.09863 -0.00004 0.00006 -0.00012 -0.00005 2.09858 A84 3.14232 -0.00006 0.00084 -0.00402 -0.00318 3.13914 A85 3.14194 0.00000 -0.00006 0.00011 0.00005 3.14199 D1 0.00729 0.00001 -0.00006 0.00047 0.00040 0.00770 D2 -3.12857 -0.00001 -0.00010 0.00006 -0.00005 -3.12861 D3 -0.00660 -0.00001 0.00016 -0.00047 -0.00031 -0.00691 D4 -3.14142 0.00001 0.00045 0.00015 0.00061 -3.14081 D5 -2.87418 0.00001 -0.00301 0.00110 -0.00191 -2.87609 D6 -0.79877 -0.00005 -0.00283 0.00067 -0.00216 -0.80093 D7 1.32483 0.00002 -0.00308 0.00104 -0.00205 1.32279 D8 3.00609 -0.00001 -0.00065 -0.00047 -0.00113 3.00497 D9 0.01604 0.00001 0.00046 -0.00030 0.00016 0.01620 D10 -1.03453 0.00003 -0.00065 0.00013 -0.00052 -1.03505 D11 1.05100 -0.00002 -0.00030 -0.00067 -0.00097 1.05003 D12 3.10645 -0.00002 -0.00029 -0.00066 -0.00095 3.10551 D13 1.92038 0.00001 -0.00195 -0.00009 -0.00204 1.91833 D14 -2.27728 -0.00003 -0.00160 -0.00089 -0.00248 -2.27977 D15 -0.22183 -0.00003 -0.00159 -0.00088 -0.00247 -0.22430 D16 -0.02275 -0.00001 -0.00045 0.00014 -0.00031 -0.02307 D17 3.12743 -0.00000 -0.00142 0.00040 -0.00102 3.12641 D18 -2.99261 0.00000 0.00073 0.00036 0.00108 -2.99153 D19 0.15758 0.00001 -0.00025 0.00063 0.00037 0.15795 D20 -0.00575 -0.00000 -0.00006 -0.00032 -0.00037 -0.00612 D21 3.12983 0.00001 -0.00001 0.00012 0.00010 3.12993 D22 0.00049 -0.00000 0.00019 -0.00006 0.00013 0.00062 D23 3.14049 -0.00000 -0.00035 0.00014 -0.00021 3.14028 D24 -0.00481 0.00000 -0.00034 0.00039 0.00005 -0.00476 D25 3.12822 -0.00001 -0.00027 0.00001 -0.00027 3.12795 D26 0.01822 0.00001 0.00022 0.00009 0.00032 0.01854 D27 -3.13245 0.00000 0.00125 -0.00019 0.00106 -3.13138 D28 -0.00816 -0.00001 0.00009 -0.00032 -0.00023 -0.00839 D29 -3.14099 -0.00000 0.00002 0.00008 0.00009 -3.14090 D30 -0.94309 -0.00001 0.00010 0.00003 0.00013 -0.94296 D31 1.22472 -0.00003 0.00041 -0.00025 0.00016 1.22488 D32 -3.01273 -0.00003 0.00029 -0.00032 -0.00003 -3.01275 D33 -3.00311 0.00007 -0.00004 0.00082 0.00078 -3.00233 D34 -0.83530 0.00005 0.00027 0.00054 0.00081 -0.83448 D35 1.21044 0.00004 0.00015 0.00048 0.00062 1.21106 D36 1.15331 -0.00001 0.00016 0.00012 0.00028 1.15359 D37 -2.96206 -0.00003 0.00047 -0.00015 0.00032 -2.96175 D38 -0.91632 -0.00004 0.00034 -0.00022 0.00013 -0.91620 D39 1.28366 -0.00002 0.00144 -0.00047 0.00097 1.28463 D40 -0.80400 0.00001 0.00109 0.00020 0.00129 -0.80271 D41 -2.90499 0.00001 0.00093 0.00032 0.00125 -2.90374 D42 -2.96108 -0.00003 0.00183 -0.00105 0.00078 -2.96030 D43 1.23444 0.00001 0.00148 -0.00038 0.00110 1.23554 D44 -0.86655 0.00001 0.00132 -0.00025 0.00106 -0.86549 D45 -0.84280 -0.00002 0.00167 -0.00061 0.00106 -0.84174 D46 -2.93046 0.00002 0.00132 0.00006 0.00138 -2.92908 D47 1.25173 0.00001 0.00116 0.00018 0.00134 1.25307 D48 -3.05081 0.00001 0.00274 -0.00082 0.00192 -3.04889 D49 0.08076 0.00002 0.00265 -0.00033 0.00232 0.08308 D50 1.17856 -0.00003 0.00242 -0.00072 0.00171 1.18026 D51 -1.97305 -0.00002 0.00234 -0.00023 0.00211 -1.97095 D52 -0.94465 -0.00003 0.00253 -0.00109 0.00144 -0.94321 D53 2.18693 -0.00002 0.00244 -0.00060 0.00184 2.18877 D54 1.11820 0.00000 -0.00076 0.00007 -0.00069 1.11751 D55 -0.97986 -0.00001 -0.00073 0.00001 -0.00073 -0.98059 D56 -3.07385 -0.00001 -0.00076 -0.00005 -0.00081 -3.07465 D57 -1.06534 0.00000 -0.00100 0.00023 -0.00077 -1.06612 D58 3.11978 -0.00000 -0.00098 0.00017 -0.00081 3.11897 D59 1.02580 -0.00000 -0.00101 0.00012 -0.00089 1.02491 D60 -3.13055 0.00000 -0.00086 0.00013 -0.00073 -3.13127 D61 1.05457 -0.00000 -0.00083 0.00007 -0.00076 1.05381 D62 -1.03941 -0.00000 -0.00086 0.00002 -0.00084 -1.04025 D63 1.78356 -0.00003 -0.00253 0.00021 -0.00232 1.78125 D64 -1.35161 -0.00005 -0.00257 -0.00025 -0.00282 -1.35444 D65 -2.32755 0.00002 -0.00221 0.00016 -0.00205 -2.32960 D66 0.82046 0.00000 -0.00225 -0.00030 -0.00255 0.81791 D67 -0.24482 0.00001 -0.00242 0.00042 -0.00201 -0.24683 D68 2.90319 -0.00000 -0.00247 -0.00004 -0.00251 2.90068 D69 -0.00020 0.00001 0.00006 0.00061 0.00067 0.00048 D70 3.12851 0.00001 -0.00020 0.00044 0.00023 3.12875 D71 -3.13221 -0.00000 0.00015 0.00014 0.00029 -3.13193 D72 -0.00350 -0.00000 -0.00012 -0.00003 -0.00015 -0.00365 D73 -3.13116 -0.00001 0.00009 -0.00059 -0.00050 -3.13166 D74 0.01687 -0.00002 0.00010 -0.00053 -0.00043 0.01643 D75 0.00102 -0.00000 0.00001 -0.00013 -0.00012 0.00090 D76 -3.13413 -0.00001 0.00001 -0.00007 -0.00006 -3.13419 D77 3.13262 0.00001 -0.00013 -0.00001 -0.00013 3.13249 D78 -0.00670 0.00001 -0.00016 -0.00002 -0.00018 -0.00688 D79 0.00369 0.00001 0.00014 0.00016 0.00030 0.00399 D80 -3.13563 0.00000 0.00011 0.00014 0.00025 -3.13538 D81 0.00106 0.00000 0.00008 0.00016 0.00023 0.00129 D82 -3.14070 0.00000 -0.00008 0.00015 0.00007 -3.14063 D83 3.13608 0.00001 0.00007 0.00009 0.00016 3.13625 D84 -0.00568 0.00000 -0.00008 0.00009 0.00001 -0.00567 D85 0.00501 0.00001 -0.00024 0.00042 0.00018 0.00519 D86 3.13911 -0.00001 -0.00056 -0.00028 -0.00084 3.13827 D87 -3.13486 0.00001 0.00035 0.00020 0.00054 -3.13432 D88 -0.00076 -0.00001 0.00002 -0.00050 -0.00048 -0.00124 D89 -3.10265 -0.00003 -0.00378 -0.00144 -0.00522 -3.10787 D90 0.03856 -0.00003 -0.00379 -0.00140 -0.00519 0.03337 D91 0.03715 -0.00003 -0.00438 -0.00121 -0.00560 0.03156 D92 -3.10482 -0.00003 -0.00440 -0.00117 -0.00557 -3.11039 D93 3.14110 -0.00000 0.00013 -0.00007 0.00006 3.14116 D94 -0.00137 -0.00000 -0.00004 -0.00013 -0.00018 -0.00155 D95 -0.00278 0.00000 0.00016 -0.00005 0.00010 -0.00268 D96 3.13793 -0.00000 -0.00002 -0.00011 -0.00013 3.13780 D97 3.13981 -0.00000 -0.00023 -0.00008 -0.00031 3.13950 D98 -0.00089 -0.00000 -0.00006 -0.00002 -0.00008 -0.00097 D99 -0.00161 -0.00000 -0.00008 -0.00007 -0.00016 -0.00177 D100 3.14087 0.00000 0.00009 -0.00001 0.00008 3.14095 D101 -3.14110 -0.00000 -0.00023 -0.00006 -0.00029 -3.14139 D102 0.00392 -0.00001 -0.00052 -0.00022 -0.00073 0.00319 D103 0.00087 -0.00000 -0.00022 -0.00010 -0.00032 0.00055 D104 -3.13729 -0.00001 -0.00050 -0.00026 -0.00076 -3.13805 D105 -3.14154 0.00000 0.00019 0.00006 0.00025 -3.14129 D106 0.00097 0.00000 0.00019 0.00003 0.00022 0.00119 D107 -0.00032 0.00000 0.00018 0.00010 0.00028 -0.00004 D108 -3.14099 0.00000 0.00018 0.00007 0.00025 -3.14074 D109 -0.00086 0.00000 0.00010 0.00004 0.00014 -0.00072 D110 -3.14065 -0.00000 -0.00003 -0.00003 -0.00006 -3.14071 D111 3.13735 0.00001 0.00039 0.00019 0.00058 3.13793 D112 -0.00245 0.00000 0.00025 0.00013 0.00038 -0.00207 D113 -0.00023 -0.00000 -0.00003 -0.00003 -0.00006 -0.00030 D114 -3.14149 -0.00000 -0.00007 -0.00005 -0.00013 3.14156 D115 3.14042 0.00000 -0.00002 -0.00000 -0.00003 3.14040 D116 -0.00084 -0.00000 -0.00007 -0.00003 -0.00009 -0.00093 D117 0.00029 0.00000 0.00005 0.00003 0.00008 0.00037 D118 -3.14050 0.00000 -0.00004 0.00000 -0.00003 -3.14053 D119 3.14009 0.00000 0.00018 0.00009 0.00028 3.14037 D120 -0.00069 0.00000 0.00010 0.00007 0.00017 -0.00053 D121 0.00025 -0.00000 -0.00009 -0.00003 -0.00012 0.00013 D122 3.14104 -0.00000 0.00000 -0.00001 -0.00001 3.14103 D123 3.14151 0.00000 -0.00004 -0.00001 -0.00005 3.14146 D124 -0.00088 0.00000 0.00004 0.00001 0.00006 -0.00083 Item Value Threshold Converged? Maximum Force 0.000164 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.030445 0.000006 NO RMS Displacement 0.004817 0.000004 NO Predicted change in Energy=-9.733393D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756219 -1.454801 2.594615 2 9 0 -3.560948 -1.020652 1.728821 3 9 0 -6.950054 -0.996409 -1.509456 4 8 0 -0.807899 0.386716 -1.204473 5 7 0 -2.249508 1.998665 0.854606 6 7 0 1.599237 -1.025925 0.201190 7 7 0 -2.030489 2.785456 -0.234002 8 7 0 -3.929839 3.413691 0.838035 9 7 0 8.787530 0.603556 -1.730754 10 6 0 -1.521874 -0.149064 -0.111186 11 6 0 -0.842845 -1.504102 0.250571 12 6 0 -1.420076 0.832486 1.078800 13 6 0 -2.985526 -0.389554 -0.484395 14 6 0 -0.757164 -2.415426 -0.968961 15 6 0 0.515168 -1.311430 0.860771 16 6 0 -3.939281 -0.812385 0.441615 17 6 0 -3.439386 -0.181556 -1.788542 18 6 0 2.687305 -0.895989 1.036006 19 6 0 -5.272765 -1.022939 0.132212 20 6 0 -4.766936 -0.381213 -2.153033 21 6 0 -3.388293 2.378903 1.463120 22 6 0 2.413257 -1.091193 2.370943 23 6 0 -5.662380 -0.799581 -1.180521 24 6 0 3.995212 -0.576362 0.461127 25 6 0 -3.067291 3.614130 -0.188018 26 6 0 5.144641 -0.471938 1.260973 27 6 0 4.117549 -0.367220 -0.921501 28 6 0 6.374534 -0.168991 0.704532 29 6 0 5.343343 -0.064047 -1.489836 30 6 0 6.485131 0.038077 -0.680292 31 6 0 7.748690 0.348856 -1.258506 32 1 0 -1.484168 -1.970572 1.007390 33 1 0 -0.379072 1.152413 1.181169 34 1 0 -1.742615 0.376572 2.015833 35 1 0 -0.113353 -1.970573 -1.728953 36 1 0 -1.747771 -2.576202 -1.402106 37 1 0 -0.342277 -3.386784 -0.690999 38 1 0 -1.062645 1.324062 -1.275856 39 1 0 -2.716544 0.140843 -2.530414 40 1 0 -5.977458 -1.346286 0.887984 41 1 0 -5.107824 -0.217495 -3.168554 42 1 0 -3.767505 1.882062 2.345729 43 1 0 3.086011 -1.048268 3.215683 44 1 0 -3.192669 4.395620 -0.924289 45 1 0 5.079477 -0.632001 2.332855 46 1 0 3.231130 -0.446515 -1.541353 47 1 0 7.256202 -0.091612 1.331871 48 1 0 5.427414 0.095796 -2.559669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424479 0.000000 3 F 8.743007 4.687544 0.000000 4 O 4.502302 4.261945 6.303342 0.000000 5 N 4.897801 3.405936 6.054287 2.986037 0.000000 6 N 2.573538 5.381561 8.718805 3.125020 4.938414 7 N 5.809181 4.547685 6.334935 2.861903 1.360910 8 N 6.981900 4.537949 5.837927 4.804261 2.196836 9 N 9.351342 12.926392 15.820254 9.612297 11.421323 10 C 3.770413 2.881512 5.669065 1.411417 2.464740 11 C 2.837953 3.131618 6.376006 2.386120 3.822687 12 C 3.502233 2.905165 6.373742 2.405579 1.448514 13 C 4.961422 2.372282 4.139627 2.421397 2.835178 14 C 3.989010 4.133356 6.376334 2.812480 5.003667 15 C 1.756381 4.177653 7.838798 2.983193 4.312794 16 C 5.205365 1.357723 3.592395 3.735371 3.305737 17 C 6.199703 3.618108 3.614784 2.754776 3.627038 18 C 2.543742 6.287782 9.968358 4.345288 5.725736 19 C 6.526758 2.340829 2.347143 4.869176 4.334977 20 C 7.361928 4.114861 2.357682 4.142879 4.587717 21 C 5.757998 3.414291 5.737167 4.212278 1.345994 22 C 1.711144 6.009028 10.135980 5.034249 5.795505 23 C 7.475251 3.595714 1.343520 4.997385 4.860002 24 C 3.976744 7.674633 11.129173 5.174130 6.766248 25 C 6.932267 5.039759 6.170828 4.068689 2.089392 26 C 4.690721 8.735403 12.419018 6.499881 7.806565 27 C 4.984419 8.149264 11.101055 4.990845 7.020782 28 C 6.065573 10.024386 13.532591 7.452548 8.893557 29 C 6.297510 9.516367 12.328719 6.174334 8.209907 30 C 6.765658 10.385010 13.500440 7.320151 9.082606 31 C 8.185008 11.777419 14.762310 8.556844 10.351380 32 H 2.793678 2.394959 6.095853 3.302497 4.045235 33 H 3.175575 3.891846 7.418538 2.541943 2.078778 34 H 3.151680 2.311049 6.436627 3.353233 2.058294 35 H 4.440204 4.974380 6.909244 2.512824 5.195458 36 H 4.847813 3.938281 5.437925 3.114692 5.125807 37 H 3.966675 4.670541 7.074355 3.836635 5.918572 38 H 5.100087 4.557114 6.332515 0.973965 2.530336 39 H 6.393128 4.494794 4.500923 2.336985 3.889471 40 H 6.947429 2.579256 2.610762 5.840035 5.008734 41 H 8.314568 5.198285 2.598677 4.765715 5.409912 42 H 5.626782 2.974725 5.768593 4.857907 2.131046 43 H 2.445183 6.811283 11.092891 6.062961 6.582268 44 H 7.886939 6.042402 6.598056 4.673000 3.130401 45 H 4.408636 8.670228 12.633518 6.943463 7.925884 46 H 4.924231 7.560158 10.196073 4.137816 6.461959 47 H 6.760368 10.864226 14.515836 8.467087 9.744514 48 H 7.126784 10.021390 12.469867 6.387513 8.614715 6 7 8 9 10 6 N 0.000000 7 N 5.281185 0.000000 8 N 7.119441 2.269687 0.000000 9 N 7.619657 11.136897 13.275053 0.000000 10 C 3.256961 2.980801 4.403696 10.462946 0.000000 11 C 2.488947 4.477233 5.836038 10.055446 1.558229 12 C 3.652416 2.431079 3.608254 10.589675 1.545920 13 C 4.679214 3.324978 4.135846 11.880426 1.529509 14 C 2.975331 5.404691 6.878206 10.039709 2.541054 15 C 1.300680 4.946045 6.487324 8.877790 2.538766 16 C 5.547845 4.128487 4.244639 12.988294 2.566990 17 C 5.482674 3.633833 4.479426 12.252233 2.547829 18 C 1.377568 6.117477 7.899312 6.864134 4.426187 19 C 6.872348 5.015011 4.688850 14.276134 3.859026 20 C 6.818077 4.604195 4.903929 13.596751 3.841023 21 C 6.169341 2.211140 1.324685 12.712330 3.514623 22 C 2.318344 6.446784 7.929606 7.767074 4.746980 23 C 7.395366 5.190281 4.982763 14.528298 4.325557 24 C 2.451605 6.934990 8.880823 5.400265 5.563125 25 C 6.592273 1.328072 1.355342 12.328032 4.068887 26 C 3.741649 8.020477 9.880445 4.835054 6.813919 27 C 2.834823 6.943370 9.063758 4.837977 5.701517 28 C 4.877618 8.958460 10.910250 3.514256 7.938454 29 C 4.219373 8.004385 10.173768 3.516555 7.002793 30 C 5.077506 8.958965 11.053131 2.593121 8.029386 31 C 6.468115 10.130102 12.254662 1.169221 9.354551 32 H 3.324109 4.945636 5.916103 10.937611 2.137878 33 H 3.101487 2.719690 4.223632 9.633646 2.161022 34 H 4.053135 3.308678 3.923678 11.179105 2.202096 35 H 2.747868 5.341357 7.081334 9.265628 2.814071 36 H 4.021988 5.494704 6.757106 11.009607 2.758352 37 H 3.184201 6.415252 7.839325 10.017848 3.494348 38 H 3.845740 2.039081 4.129878 9.886961 1.933248 39 H 5.239177 3.569055 4.850781 11.541112 2.713660 40 H 7.614501 5.823118 5.181951 15.121658 4.720583 41 H 7.549397 5.205698 5.534068 13.993651 4.712878 42 H 6.469726 3.238573 2.155314 13.262020 3.899328 43 H 3.361274 7.264732 8.647800 7.726777 5.754061 44 H 7.322718 2.102329 2.147880 12.591874 4.909872 45 H 4.100152 8.295744 9.988488 5.638189 7.055806 46 H 2.456673 6.311848 8.475975 5.657924 4.972414 47 H 5.844025 9.847441 11.732797 3.493980 8.896084 48 H 4.851344 8.262161 10.493379 3.497900 7.372084 11 12 13 14 15 11 C 0.000000 12 C 2.545350 0.000000 13 C 2.524574 2.527369 0.000000 14 C 1.524831 3.896372 3.050337 0.000000 15 C 1.501221 2.896391 3.861888 2.487078 0.000000 16 C 3.178504 3.075386 1.394966 3.832145 4.501872 17 C 3.556562 3.650692 1.396443 3.585555 4.892236 18 C 3.667242 4.456460 5.894837 4.265319 2.218440 19 C 4.457546 4.379708 2.452110 4.852036 5.840735 20 C 4.736737 4.808251 2.440869 4.649550 6.152149 21 C 4.798678 2.532387 3.408723 5.985269 5.405403 22 C 3.907515 4.479354 6.147528 4.791672 2.435542 23 C 5.076642 5.075955 2.796116 5.168835 6.526175 24 C 4.930702 5.629539 7.046957 5.292672 3.579210 25 C 5.597930 3.472130 4.015471 6.504006 6.180219 26 C 6.159243 6.695537 8.315811 6.601595 4.721963 27 C 5.222237 6.008809 7.116546 5.287743 4.128580 28 C 7.353854 7.867591 9.437845 7.662126 5.971746 29 C 6.585719 7.290096 8.395649 6.558695 5.512948 30 C 7.546128 8.137431 9.482330 7.652048 6.311617 31 C 8.917693 9.474343 10.787395 8.948444 7.718273 32 H 1.096204 2.804700 2.641801 2.152300 2.110286 33 H 2.852747 1.093856 3.456207 4.182760 2.640613 34 H 2.731789 1.090834 2.895327 4.204208 3.046490 35 H 2.160617 4.177097 3.506839 1.090859 2.745210 36 H 2.167864 4.228645 2.675007 1.093054 3.441098 37 H 2.163704 4.700647 4.001605 1.092214 2.729523 38 H 3.221305 2.431833 2.694506 3.764475 3.741722 39 H 3.735033 3.896874 2.130696 3.579360 4.904406 40 H 5.176432 5.055016 3.427888 5.642940 6.492776 41 H 5.615676 5.722059 3.426144 5.347649 7.003584 42 H 4.940590 2.866555 3.712322 6.206265 5.544797 43 H 4.943236 5.329945 7.140591 5.843831 3.496297 44 H 6.458226 4.455376 4.809813 7.233534 7.035972 45 H 6.338009 6.779496 8.546341 6.938946 4.843715 46 H 4.574576 5.489514 6.306124 4.484498 3.727563 47 H 8.292098 8.729020 10.405795 8.654939 6.866690 48 H 7.055017 7.789049 8.678702 6.861894 6.148972 16 17 18 19 20 16 C 0.000000 17 C 2.370958 0.000000 18 C 6.653715 6.784160 0.000000 19 C 1.385006 2.785409 8.012220 0.000000 20 C 2.757375 1.391080 8.124079 2.426937 0.000000 21 C 3.395788 4.139066 6.915217 4.110362 4.753468 22 C 6.644906 7.237554 1.376686 8.005717 8.516196 23 C 2.366550 2.386074 8.639417 1.387429 1.386590 24 C 7.938026 7.777540 1.463990 9.284557 9.145881 25 C 4.555309 4.136105 7.413149 5.144810 4.765799 26 C 9.127152 9.114241 2.503784 10.492857 10.483464 27 C 8.183444 7.608778 2.481336 9.471973 8.969444 28 C 10.337208 10.125641 3.772806 11.692577 11.504046 29 C 9.510921 8.788593 3.758529 10.782034 10.136970 30 C 10.519046 9.988619 4.271023 11.833598 11.355782 31 C 11.867921 11.213176 5.694914 13.167164 12.568773 32 H 2.772919 3.852362 4.307752 4.002176 4.826064 33 H 4.133093 4.468129 3.690486 5.457169 5.720337 34 H 2.952478 4.202834 4.712076 4.238940 5.205785 35 H 4.548679 3.777119 4.079634 5.566100 4.935761 36 H 3.363491 2.957233 5.332674 4.146365 3.807522 37 H 4.566047 4.590226 4.285437 5.529480 5.545143 38 H 3.973556 2.859831 4.933098 5.021572 4.171232 39 H 3.352117 1.084811 6.557130 3.870172 2.149201 40 H 2.153709 3.868100 8.677718 1.082745 3.412406 41 H 3.840925 2.165504 8.882720 3.401618 1.083647 42 H 3.303817 4.632319 7.148252 3.950252 5.134212 43 H 7.556839 8.268873 2.221069 8.909408 9.536081 44 H 5.435663 4.664584 8.149722 5.899472 5.177476 45 H 9.216687 9.474167 2.733861 10.590777 10.823027 46 H 7.448544 6.680351 2.672180 8.686156 8.021687 47 H 11.253928 11.141843 4.648589 12.620679 12.521352 48 H 9.877624 8.904589 4.628251 11.090158 10.213601 21 22 23 24 25 21 C 0.000000 22 C 6.820827 0.000000 23 C 4.718376 8.826882 0.000000 24 C 8.015842 2.532790 9.798669 0.000000 25 C 2.086884 7.663207 5.215400 8.237752 0.000000 26 C 8.998840 3.012635 11.084221 1.404225 9.286084 27 C 8.340579 3.777424 9.792908 1.403698 8.246882 28 C 10.118301 4.395350 12.199934 2.426185 10.210618 29 C 9.535691 4.954397 11.034610 2.426146 9.271595 30 C 10.371026 5.212048 12.186629 2.807147 10.211721 31 C 11.643055 6.611617 13.460379 4.231048 11.348718 32 H 4.769833 4.221671 4.859592 5.680301 5.926565 33 H 3.261776 3.774444 6.107471 4.758306 3.893744 34 H 2.650109 4.421731 5.192743 6.020618 4.134429 35 H 6.311299 4.895530 5.697692 4.860101 6.503009 36 H 5.954318 5.809932 4.304607 6.360256 6.444793 37 H 6.867430 4.715738 5.936055 5.295250 7.529375 38 H 3.744772 5.586993 5.067200 5.675441 3.232091 39 H 4.626929 7.201116 3.374101 7.383181 4.203994 40 H 4.572919 8.524572 2.162608 10.011450 5.850861 41 H 5.581260 9.381686 2.144442 9.806561 5.265806 42 H 1.081504 6.858768 4.818319 8.357951 3.148052 43 H 7.532170 1.080752 9.794018 2.938863 8.437195 44 H 3.131315 8.508235 5.758059 8.849046 1.080991 45 H 9.029125 2.705741 11.303070 2.163814 9.526502 46 H 7.799141 4.048528 8.907826 2.147233 7.615146 47 H 10.928217 5.053013 13.179646 3.409873 11.073260 48 H 9.955505 5.899578 11.211034 3.410016 9.495441 26 27 28 29 30 26 C 0.000000 27 C 2.414348 0.000000 28 C 1.383488 2.788774 0.000000 29 C 2.787976 1.384735 2.426855 0.000000 30 C 2.413615 2.414103 1.404581 1.403379 0.000000 31 C 3.715178 3.716386 2.451528 2.451469 1.423902 32 H 6.800832 6.137637 8.068247 7.515709 8.390034 33 H 5.758150 5.191349 6.898151 6.431180 7.198893 34 H 6.980264 6.597172 8.240465 7.917996 8.664841 35 H 6.231539 4.596004 7.159625 5.785115 6.976701 36 H 7.682791 6.285902 8.729516 7.523465 8.668112 37 H 6.512511 5.390820 7.577417 6.633626 7.638278 38 H 6.942011 5.460807 7.839820 6.558148 7.679673 39 H 8.749192 7.039287 9.654459 8.129364 9.386391 40 H 11.162647 10.302522 12.409327 11.638672 12.636933 41 H 11.171325 9.496272 12.118074 10.586243 11.859738 42 H 9.281398 8.826558 10.476703 10.075040 10.847747 43 H 2.896724 4.317891 4.230058 5.310946 5.283255 44 H 9.898445 8.724903 10.724743 9.647381 10.616380 45 H 1.085724 3.403857 2.131428 3.873650 3.391743 46 H 3.393406 1.084547 3.873243 2.147180 3.400703 47 H 2.146709 3.873601 1.084840 3.409079 2.158742 48 H 3.872930 2.147958 3.409129 1.084970 2.157350 31 32 33 34 35 31 C 0.000000 32 H 9.785688 0.000000 33 H 8.523980 3.317298 0.000000 34 H 10.040266 2.567652 1.777032 0.000000 35 H 8.210530 3.060507 4.276968 4.710308 0.000000 36 H 9.937775 2.498389 4.738061 4.516770 1.773397 37 H 8.929771 2.488794 4.910262 4.842596 1.770709 38 H 8.865154 4.030571 2.556112 3.492179 3.458478 39 H 10.544294 4.300335 4.501433 4.655370 3.446305 40 H 13.996002 4.538022 6.137701 4.708946 6.451807 41 H 13.009958 5.800230 6.569462 6.209301 5.485478 42 H 12.164044 4.674138 3.656510 2.544702 6.693179 43 H 6.611422 5.158850 4.581380 5.175465 5.961208 44 H 11.670533 6.868679 4.782015 5.186493 7.117448 45 H 4.580901 6.828621 5.857155 6.903525 6.727224 46 H 4.595756 5.572510 4.796066 6.170023 3.680151 47 H 2.673314 8.945939 7.737423 9.036907 8.198138 48 H 2.673086 8.047592 6.987530 8.510192 5.971605 36 37 38 39 40 36 H 0.000000 37 H 1.771478 0.000000 38 H 3.961995 4.801361 0.000000 39 H 3.097408 4.633007 2.389415 0.000000 40 H 4.964621 6.197749 5.997362 4.952833 0.000000 41 H 4.469205 6.236435 4.724635 2.500770 4.299527 42 H 6.164553 6.979588 4.554504 5.283288 4.175062 43 H 6.857405 5.699471 6.558446 8.252349 9.362342 44 H 7.135989 8.291259 3.754340 4.572686 6.633917 45 H 8.021295 6.791755 7.387465 9.220988 11.173793 46 H 5.417048 4.705052 4.652089 6.057892 9.566052 47 H 9.732386 8.525669 8.832190 10.697053 13.300413 48 H 7.743566 6.993542 6.728868 8.144135 12.001542 41 42 43 44 45 41 H 0.000000 42 H 6.050777 0.000000 43 H 10.420537 7.504287 0.000000 44 H 5.475890 4.164303 9.284239 0.000000 45 H 11.585267 9.197269 2.219588 10.213439 0.000000 46 H 8.499317 8.337419 4.797140 8.067975 4.296542 47 H 13.158222 11.244794 4.674872 11.593291 2.456037 48 H 10.557468 10.573561 6.336067 9.770812 4.958582 46 47 48 46 H 0.000000 47 H 4.958081 0.000000 48 H 2.480874 4.303913 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936540 0.0606590 0.0594582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6783318523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= -0.000126 0.000036 0.000294 Rot= 1.000000 -0.000028 -0.000001 0.000049 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 4.00D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1354 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1607 1003. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599276 A.U. after 8 cycles NFock= 8 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 0.000028884 0.000002103 0.000109295 2 9 -0.000000404 -0.000053874 0.000048258 3 9 0.000105626 0.000014771 0.000017506 4 8 -0.000043477 -0.000041914 0.000040664 5 7 0.000160178 -0.000041707 -0.000018278 6 7 -0.000069160 0.000011628 0.000000931 7 7 0.000041598 -0.000030679 -0.000014036 8 7 -0.000027625 -0.000037795 0.000041750 9 7 0.000006196 0.000019446 -0.000108986 10 6 0.000000721 0.000124062 -0.000074080 11 6 0.000003978 -0.000101016 0.000035803 12 6 -0.000055827 0.000011564 0.000045733 13 6 0.000011274 -0.000027478 0.000106152 14 6 -0.000015625 -0.000017773 -0.000010721 15 6 0.000015993 0.000003031 -0.000122190 16 6 -0.000050331 0.000010893 -0.000129002 17 6 -0.000086113 -0.000008383 -0.000126666 18 6 0.000021504 -0.000012458 0.000032387 19 6 0.000070160 -0.000008327 0.000062098 20 6 0.000101633 0.000030783 0.000006542 21 6 -0.000198515 0.000075069 -0.000020445 22 6 -0.000002271 -0.000011798 -0.000034322 23 6 -0.000169772 -0.000025352 -0.000034799 24 6 -0.000003176 0.000002308 0.000032862 25 6 0.000013660 -0.000006551 0.000055965 26 6 0.000016729 0.000001697 0.000050309 27 6 0.000029680 0.000005413 -0.000106755 28 6 0.000067159 -0.000001456 0.000065702 29 6 -0.000061298 -0.000006173 -0.000019709 30 6 -0.000041944 0.000015127 -0.000139531 31 6 -0.000010480 -0.000035543 0.000253427 32 1 -0.000000353 0.000038840 -0.000016946 33 1 0.000001854 -0.000007108 -0.000032484 34 1 0.000049079 0.000036191 -0.000006162 35 1 0.000018215 0.000010566 -0.000015343 36 1 0.000021793 0.000002169 0.000005806 37 1 -0.000004295 0.000017202 -0.000001834 38 1 0.000012800 0.000003187 0.000011451 39 1 0.000009637 0.000018312 0.000018854 40 1 -0.000011680 0.000000245 -0.000001461 41 1 -0.000011354 0.000001254 -0.000014235 42 1 0.000039696 0.000039386 0.000001465 43 1 -0.000001502 -0.000022285 0.000000010 44 1 0.000008072 -0.000017125 0.000016942 45 1 0.000007014 0.000014556 -0.000024973 46 1 0.000018062 0.000005238 0.000007348 47 1 -0.000008904 -0.000003463 0.000008517 48 1 -0.000007089 0.000003215 -0.000002817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253427 RMS 0.000054632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221038 RMS 0.000032417 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= -7.02D-07 DEPred=-9.73D-07 R= 7.22D-01 Trust test= 7.22D-01 RLast= 1.57D-02 DXMaxT set to 3.89D-01 ITU= 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00161 0.00354 0.00452 0.00680 0.00885 Eigenvalues --- 0.00969 0.01075 0.01279 0.01510 0.01671 Eigenvalues --- 0.01688 0.01759 0.01774 0.01802 0.01947 Eigenvalues --- 0.02039 0.02044 0.02120 0.02128 0.02142 Eigenvalues --- 0.02162 0.02171 0.02172 0.02189 0.02207 Eigenvalues --- 0.02213 0.02229 0.02238 0.02256 0.02259 Eigenvalues --- 0.02271 0.02322 0.02394 0.02457 0.02555 Eigenvalues --- 0.02683 0.02749 0.03903 0.04476 0.04917 Eigenvalues --- 0.05404 0.05519 0.05654 0.05679 0.05704 Eigenvalues --- 0.06058 0.06787 0.07754 0.09272 0.12705 Eigenvalues --- 0.14915 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16012 0.16045 0.16063 0.16200 0.16954 Eigenvalues --- 0.17357 0.18959 0.19734 0.21936 0.22321 Eigenvalues --- 0.22482 0.22813 0.23332 0.23646 0.24059 Eigenvalues --- 0.24202 0.24515 0.24715 0.24898 0.24988 Eigenvalues --- 0.25000 0.25052 0.25451 0.25566 0.27216 Eigenvalues --- 0.27319 0.28114 0.28897 0.29410 0.29762 Eigenvalues --- 0.30740 0.32028 0.32440 0.33366 0.34264 Eigenvalues --- 0.34349 0.34520 0.34586 0.34873 0.35252 Eigenvalues --- 0.35308 0.35363 0.35379 0.35483 0.35537 Eigenvalues --- 0.35581 0.35671 0.35849 0.35906 0.36196 Eigenvalues --- 0.36510 0.39245 0.41413 0.41924 0.42217 Eigenvalues --- 0.42942 0.43185 0.44653 0.45156 0.45792 Eigenvalues --- 0.46697 0.46892 0.46970 0.47123 0.47501 Eigenvalues --- 0.47890 0.48112 0.48430 0.50531 0.51294 Eigenvalues --- 0.52699 0.52834 0.54976 0.56199 0.59592 Eigenvalues --- 0.61691 0.64333 1.22552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.08383538D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83894 0.86364 -0.41454 -0.22908 -0.04059 RFO-DIIS coefs: -0.06056 0.05021 -0.00801 Iteration 1 RMS(Cart)= 0.00253090 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31908 0.00010 -0.00025 0.00028 0.00003 3.31911 R2 3.23359 -0.00001 0.00012 -0.00003 0.00009 3.23368 R3 2.56572 0.00006 -0.00001 0.00008 0.00007 2.56579 R4 2.53888 -0.00011 0.00002 -0.00016 -0.00013 2.53875 R5 2.66719 -0.00007 0.00015 -0.00017 -0.00001 2.66718 R6 1.84053 -0.00000 -0.00002 -0.00000 -0.00002 1.84051 R7 2.57175 -0.00004 0.00006 -0.00007 -0.00000 2.57174 R8 2.73730 -0.00004 -0.00004 -0.00007 -0.00010 2.73719 R9 2.54356 0.00015 -0.00013 0.00025 0.00011 2.54367 R10 2.45793 -0.00003 -0.00002 -0.00003 -0.00005 2.45788 R11 2.60323 0.00004 -0.00010 0.00009 -0.00001 2.60321 R12 2.50969 0.00002 0.00002 0.00003 0.00004 2.50974 R13 2.50329 -0.00007 0.00004 -0.00012 -0.00008 2.50321 R14 2.56122 0.00002 -0.00004 0.00001 -0.00002 2.56120 R15 2.20951 0.00005 -0.00005 0.00004 -0.00001 2.20950 R16 2.94463 0.00006 -0.00015 0.00029 0.00014 2.94477 R17 2.92137 0.00005 0.00002 0.00007 0.00009 2.92146 R18 2.89035 0.00005 -0.00017 0.00031 0.00014 2.89049 R19 2.88151 0.00000 -0.00002 0.00005 0.00003 2.88154 R20 2.83690 0.00000 0.00003 0.00001 0.00004 2.83694 R21 2.07153 -0.00003 0.00020 -0.00017 0.00003 2.07156 R22 2.06709 -0.00000 0.00001 -0.00002 -0.00001 2.06708 R23 2.06138 -0.00004 0.00001 -0.00003 -0.00002 2.06136 R24 2.63610 -0.00000 -0.00003 0.00003 0.00001 2.63611 R25 2.63889 0.00009 -0.00017 0.00023 0.00005 2.63895 R26 2.06142 0.00002 -0.00006 0.00007 0.00001 2.06143 R27 2.06557 -0.00002 0.00004 -0.00007 -0.00004 2.06554 R28 2.06399 -0.00002 0.00002 -0.00004 -0.00002 2.06397 R29 2.61728 -0.00004 0.00002 -0.00008 -0.00006 2.61722 R30 2.62876 -0.00005 0.00007 -0.00009 -0.00002 2.62874 R31 2.05000 -0.00000 0.00004 -0.00004 -0.00000 2.04999 R32 2.60156 -0.00002 0.00002 -0.00004 -0.00002 2.60154 R33 2.76654 0.00001 0.00001 0.00005 0.00006 2.76660 R34 2.62186 0.00004 -0.00001 0.00007 0.00006 2.62192 R35 2.04609 0.00001 -0.00001 0.00003 0.00001 2.04611 R36 2.62028 0.00005 -0.00006 0.00007 0.00001 2.62029 R37 2.04780 0.00002 -0.00002 0.00004 0.00002 2.04782 R38 2.04375 -0.00003 0.00008 -0.00008 0.00000 2.04375 R39 2.04233 -0.00000 0.00000 0.00001 0.00001 2.04233 R40 2.65360 0.00004 -0.00007 0.00007 0.00000 2.65360 R41 2.65260 0.00008 -0.00011 0.00020 0.00010 2.65270 R42 2.04278 -0.00002 0.00006 -0.00006 -0.00000 2.04277 R43 2.61441 -0.00002 -0.00000 -0.00005 -0.00006 2.61436 R44 2.05172 -0.00003 0.00007 -0.00006 0.00001 2.05173 R45 2.61677 -0.00005 0.00006 -0.00012 -0.00006 2.61671 R46 2.04950 -0.00002 0.00003 -0.00006 -0.00003 2.04947 R47 2.65427 0.00004 -0.00007 0.00011 0.00004 2.65431 R48 2.05005 -0.00000 0.00003 -0.00000 0.00002 2.05007 R49 2.65200 0.00004 -0.00006 0.00007 0.00001 2.65201 R50 2.05030 0.00000 0.00001 0.00002 0.00004 2.05033 R51 2.69078 -0.00007 0.00013 -0.00015 -0.00002 2.69076 A1 1.55732 -0.00001 0.00003 -0.00003 0.00000 1.55732 A2 1.86481 0.00000 -0.00002 -0.00001 -0.00003 1.86478 A3 2.09105 -0.00006 0.00011 -0.00014 -0.00003 2.09102 A4 1.91184 -0.00001 0.00001 -0.00000 0.00001 1.91185 A5 2.26779 0.00007 -0.00024 0.00017 -0.00006 2.26773 A6 1.95164 0.00000 0.00005 0.00002 0.00007 1.95171 A7 1.77971 -0.00003 0.00015 -0.00017 -0.00002 1.77969 A8 1.78501 -0.00003 0.00026 -0.00021 0.00005 1.78507 A9 1.86450 0.00002 0.00042 -0.00043 -0.00001 1.86449 A10 1.89856 -0.00004 0.00001 -0.00032 -0.00031 1.89825 A11 1.93345 -0.00002 -0.00023 0.00025 0.00002 1.93347 A12 1.92275 -0.00002 0.00001 0.00003 0.00004 1.92279 A13 1.91444 -0.00004 -0.00030 0.00020 -0.00010 1.91434 A14 1.92909 0.00009 0.00010 0.00025 0.00035 1.92943 A15 1.93749 0.00002 0.00003 0.00006 0.00008 1.93757 A16 1.95731 0.00001 0.00004 -0.00005 -0.00001 1.95729 A17 1.84978 -0.00002 -0.00009 -0.00005 -0.00014 1.84964 A18 1.92939 -0.00003 0.00011 -0.00023 -0.00012 1.92927 A19 1.90786 0.00001 -0.00007 0.00021 0.00014 1.90800 A20 1.87886 0.00001 -0.00003 0.00008 0.00005 1.87892 A21 1.93299 0.00001 -0.00008 0.00003 -0.00004 1.93295 A22 1.90071 -0.00001 0.00017 -0.00026 -0.00009 1.90062 A23 1.87562 0.00000 -0.00013 0.00029 0.00016 1.87579 A24 1.89696 -0.00004 0.00005 -0.00037 -0.00032 1.89664 A25 1.95669 0.00004 -0.00001 0.00034 0.00033 1.95702 A26 1.89995 -0.00000 -0.00001 -0.00004 -0.00005 1.89991 A27 2.14118 0.00009 -0.00006 0.00014 0.00008 2.14126 A28 2.11236 -0.00006 -0.00005 -0.00000 -0.00005 2.11231 A29 2.02961 -0.00002 0.00011 -0.00014 -0.00003 2.02958 A30 1.92478 -0.00000 -0.00017 0.00005 -0.00012 1.92466 A31 1.93255 0.00001 -0.00000 0.00004 0.00004 1.93259 A32 1.92765 -0.00001 0.00008 -0.00008 -0.00000 1.92765 A33 1.89523 0.00000 0.00004 0.00003 0.00007 1.89530 A34 1.89209 0.00000 0.00002 -0.00002 -0.00000 1.89209 A35 1.89051 0.00000 0.00004 -0.00001 0.00003 1.89053 A36 1.98682 -0.00001 0.00001 -0.00005 -0.00004 1.98679 A37 2.11172 0.00002 0.00013 0.00007 0.00020 2.11192 A38 2.18463 -0.00001 -0.00014 -0.00002 -0.00016 2.18447 A39 2.07753 0.00002 -0.00006 0.00007 0.00000 2.07753 A40 2.04514 -0.00004 0.00015 -0.00018 -0.00002 2.04512 A41 2.16044 0.00002 -0.00009 0.00011 0.00002 2.16046 A42 2.13352 0.00001 -0.00003 0.00004 0.00001 2.13353 A43 2.05598 -0.00002 -0.00008 -0.00005 -0.00013 2.05586 A44 2.09366 0.00002 0.00011 0.00001 0.00012 2.09378 A45 2.00097 0.00000 -0.00002 0.00000 -0.00002 2.00095 A46 2.08090 0.00003 -0.00010 0.00016 0.00006 2.08096 A47 2.20132 -0.00003 0.00012 -0.00016 -0.00005 2.20127 A48 2.04571 0.00000 0.00002 0.00001 0.00003 2.04574 A49 2.11308 0.00001 0.00000 0.00003 0.00004 2.11312 A50 2.12439 -0.00001 -0.00002 -0.00004 -0.00006 2.12432 A51 2.06670 0.00001 -0.00001 0.00003 0.00002 2.06672 A52 2.12242 0.00001 -0.00001 0.00004 0.00003 2.12245 A53 2.09406 -0.00001 0.00002 -0.00006 -0.00005 2.09401 A54 1.93181 0.00001 -0.00014 0.00011 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0.00001 -0.00476 D25 3.12795 0.00000 -0.00021 0.00012 -0.00008 3.12787 D26 0.01854 -0.00000 0.00009 -0.00007 0.00002 0.01856 D27 -3.13138 -0.00003 0.00106 -0.00090 0.00016 -3.13122 D28 -0.00839 0.00001 0.00013 -0.00014 -0.00002 -0.00840 D29 -3.14090 -0.00000 0.00005 0.00002 0.00007 -3.14083 D30 -0.94296 0.00001 -0.00025 -0.00015 -0.00040 -0.94337 D31 1.22488 -0.00001 -0.00006 -0.00044 -0.00051 1.22438 D32 -3.01275 -0.00001 -0.00013 -0.00040 -0.00053 -3.01329 D33 -3.00233 0.00005 -0.00051 0.00047 -0.00004 -3.00237 D34 -0.83448 0.00003 -0.00032 0.00017 -0.00015 -0.83463 D35 1.21106 0.00003 -0.00039 0.00021 -0.00017 1.21089 D36 1.15359 -0.00003 -0.00045 0.00001 -0.00044 1.15315 D37 -2.96175 -0.00004 -0.00026 -0.00029 -0.00054 -2.96229 D38 -0.91620 -0.00004 -0.00032 -0.00025 -0.00057 -0.91677 D39 1.28463 -0.00002 0.00014 -0.00016 -0.00002 1.28461 D40 -0.80271 0.00001 -0.00006 0.00038 0.00032 -0.80239 D41 -2.90374 0.00002 -0.00008 0.00046 0.00038 -2.90336 D42 -2.96030 -0.00002 0.00066 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-0.00038 0.00012 -0.00027 -3.13154 D61 1.05381 -0.00001 -0.00032 0.00003 -0.00029 1.05352 D62 -1.04025 -0.00001 -0.00042 0.00007 -0.00035 -1.04060 D63 1.78125 -0.00001 -0.00151 0.00055 -0.00096 1.78029 D64 -1.35444 -0.00001 -0.00129 0.00027 -0.00102 -1.35546 D65 -2.32960 0.00000 -0.00136 0.00041 -0.00095 -2.33054 D66 0.81791 0.00000 -0.00114 0.00013 -0.00101 0.81690 D67 -0.24683 0.00001 -0.00140 0.00059 -0.00081 -0.24764 D68 2.90068 0.00001 -0.00118 0.00030 -0.00088 2.89980 D69 0.00048 -0.00001 -0.00013 0.00043 0.00031 0.00078 D70 3.12875 0.00001 0.00006 0.00026 0.00032 3.12907 D71 -3.13193 -0.00003 -0.00050 0.00032 -0.00018 -3.13211 D72 -0.00365 -0.00001 -0.00032 0.00015 -0.00017 -0.00382 D73 -3.13166 -0.00001 -0.00013 -0.00028 -0.00041 -3.13207 D74 0.01643 -0.00002 -0.00030 -0.00016 -0.00046 0.01598 D75 0.00090 0.00001 0.00024 -0.00017 0.00007 0.00097 D76 -3.13419 -0.00000 0.00007 -0.00005 0.00003 -3.13416 D77 3.13249 0.00002 0.00035 -0.00019 0.00017 3.13265 D78 -0.00688 0.00002 0.00026 -0.00015 0.00011 -0.00677 D79 0.00399 0.00000 0.00017 -0.00002 0.00015 0.00414 D80 -3.13538 -0.00000 0.00007 0.00002 0.00009 -3.13528 D81 0.00129 -0.00001 -0.00004 0.00006 0.00003 0.00132 D82 -3.14063 -0.00000 -0.00019 0.00020 0.00001 -3.14062 D83 3.13625 0.00000 0.00014 -0.00006 0.00007 3.13632 D84 -0.00567 0.00001 -0.00001 0.00007 0.00005 -0.00562 D85 0.00519 -0.00001 -0.00024 0.00021 -0.00003 0.00516 D86 3.13827 -0.00001 -0.00040 -0.00011 -0.00051 3.13776 D87 -3.13432 -0.00001 0.00018 -0.00006 0.00011 -3.13421 D88 -0.00124 -0.00001 0.00002 -0.00039 -0.00036 -0.00160 D89 -3.10787 -0.00003 -0.00180 -0.00118 -0.00298 -3.11085 D90 0.03337 -0.00003 -0.00181 -0.00115 -0.00296 0.03041 D91 0.03156 -0.00002 -0.00224 -0.00089 -0.00313 0.02842 D92 -3.11039 -0.00002 -0.00225 -0.00086 -0.00311 -3.11351 D93 3.14116 -0.00000 0.00009 -0.00012 -0.00003 3.14113 D94 -0.00155 0.00000 0.00006 -0.00010 -0.00004 -0.00158 D95 -0.00268 0.00000 0.00019 -0.00016 0.00003 -0.00265 D96 3.13780 0.00001 0.00016 -0.00014 0.00002 3.13782 D97 3.13950 0.00001 -0.00015 0.00010 -0.00006 3.13945 D98 -0.00097 -0.00000 -0.00012 0.00008 -0.00005 -0.00101 D99 -0.00177 0.00000 -0.00001 -0.00003 -0.00004 -0.00181 D100 3.14095 -0.00000 0.00002 -0.00005 -0.00003 3.14092 D101 -3.14139 -0.00000 -0.00013 -0.00002 -0.00016 -3.14155 D102 0.00319 -0.00001 -0.00025 -0.00018 -0.00042 0.00276 D103 0.00055 -0.00000 -0.00013 -0.00005 -0.00018 0.00037 D104 -3.13805 -0.00001 -0.00024 -0.00020 -0.00044 -3.13850 D105 -3.14129 0.00000 0.00011 0.00003 0.00014 -3.14115 D106 0.00119 0.00000 0.00013 -0.00002 0.00012 0.00131 D107 -0.00004 0.00000 0.00010 0.00006 0.00016 0.00012 D108 -3.14074 0.00000 0.00013 0.00001 0.00014 -3.14061 D109 -0.00072 0.00000 0.00006 0.00002 0.00008 -0.00064 D110 -3.14071 -0.00000 -0.00000 -0.00004 -0.00004 -3.14075 D111 3.13793 0.00001 0.00017 0.00017 0.00034 3.13827 D112 -0.00207 0.00000 0.00011 0.00011 0.00022 -0.00185 D113 -0.00030 -0.00000 -0.00001 -0.00002 -0.00004 -0.00033 D114 3.14156 -0.00000 -0.00004 -0.00003 -0.00007 3.14150 D115 3.14040 0.00000 -0.00004 0.00002 -0.00002 3.14038 D116 -0.00093 0.00000 -0.00006 0.00002 -0.00005 -0.00098 D117 0.00037 0.00000 0.00003 0.00002 0.00005 0.00042 D118 -3.14053 0.00000 -0.00002 0.00000 -0.00002 -3.14055 D119 3.14037 0.00000 0.00009 0.00008 0.00017 3.14054 D120 -0.00053 0.00000 0.00004 0.00006 0.00010 -0.00043 D121 0.00013 -0.00000 -0.00005 -0.00001 -0.00007 0.00007 D122 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D123 3.14146 -0.00000 -0.00003 -0.00001 -0.00004 3.14142 D124 -0.00083 -0.00000 0.00002 0.00001 0.00003 -0.00080 Item Value Threshold Converged? Maximum Force 0.000221 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.016200 0.000006 NO RMS Displacement 0.002531 0.000004 NO Predicted change in Energy=-8.209976D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756381 -1.453381 2.594948 2 9 0 -3.561593 -1.023379 1.727826 3 9 0 -6.949088 -0.997896 -1.512067 4 8 0 -0.807863 0.388626 -1.202893 5 7 0 -2.250165 1.998989 0.856424 6 7 0 1.599258 -1.025698 0.201298 7 7 0 -2.030835 2.786367 -0.231694 8 7 0 -3.931232 3.413111 0.839376 9 7 0 8.787060 0.600469 -1.733998 10 6 0 -1.522140 -0.148140 -0.110295 11 6 0 -0.842825 -1.503301 0.250783 12 6 0 -1.420704 0.832830 1.080261 13 6 0 -2.985600 -0.388966 -0.484333 14 6 0 -0.756818 -2.414039 -0.969182 15 6 0 0.515186 -1.310671 0.861055 16 6 0 -3.939472 -0.813742 0.440672 17 6 0 -3.438995 -0.179867 -1.788496 18 6 0 2.687438 -0.895542 1.035924 19 6 0 -5.272611 -1.024964 0.130382 20 6 0 -4.766179 -0.380228 -2.153886 21 6 0 -3.389613 2.378363 1.464369 22 6 0 2.413503 -1.090129 2.370965 23 6 0 -5.661794 -0.800426 -1.182312 24 6 0 3.995416 -0.576499 0.460803 25 6 0 -3.068135 3.614472 -0.186018 26 6 0 5.144193 -0.468450 1.261107 27 6 0 4.118469 -0.371614 -0.922450 28 6 0 6.374190 -0.166303 0.704536 29 6 0 5.344385 -0.069260 -1.490886 30 6 0 6.485548 0.036367 -0.680899 31 6 0 7.749258 0.346325 -1.259193 32 1 0 -1.484136 -1.970142 1.007409 33 1 0 -0.379730 1.152855 1.182562 34 1 0 -1.742983 0.376592 2.017212 35 1 0 -0.113195 -1.968468 -1.728917 36 1 0 -1.747346 -2.575063 -1.402365 37 1 0 -0.341450 -3.385316 -0.691697 38 1 0 -1.063238 1.325812 -1.273997 39 1 0 -2.715968 0.144025 -2.529534 40 1 0 -5.977450 -1.349757 0.885407 41 1 0 -5.106721 -0.215658 -3.169396 42 1 0 -3.769158 1.880793 2.346424 43 1 0 3.086437 -1.047343 3.215573 44 1 0 -3.193402 4.396265 -0.921982 45 1 0 5.078372 -0.624778 2.333505 46 1 0 3.232528 -0.453590 -1.542611 47 1 0 7.255355 -0.086057 1.332242 48 1 0 5.429064 0.087224 -2.561185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425122 0.000000 3 F 8.743528 4.687502 0.000000 4 O 4.501493 4.262148 6.303386 0.000000 5 N 4.897003 3.407916 6.055654 2.985681 0.000000 6 N 2.573502 5.381885 8.718407 3.125108 4.939229 7 N 5.808092 4.549407 6.336341 2.861476 1.360908 8 N 6.981296 4.539650 5.838983 4.803521 2.196820 9 N 9.351464 12.927117 15.818671 9.611945 11.423068 10 C 3.770099 2.881684 5.669110 1.411411 2.464697 11 C 2.838144 3.131084 6.375698 2.386166 3.822753 12 C 3.501534 2.906589 6.374539 2.405345 1.448459 13 C 4.961590 2.372319 4.139597 2.421470 2.835634 14 C 3.989442 4.132136 6.375295 2.812855 5.003772 15 C 1.756396 4.177794 7.838681 2.982943 4.312892 16 C 5.205870 1.357758 3.592337 3.735502 3.307274 17 C 6.199806 3.618158 3.614738 2.754809 3.627165 18 C 2.543761 6.288518 9.968217 4.344941 5.726295 19 C 6.527356 2.340814 2.347114 4.869274 4.336658 20 C 7.362184 4.114895 2.357654 4.142921 4.588351 21 C 5.757580 3.416260 5.738306 4.211742 1.346054 22 C 1.711191 6.009980 10.136298 5.033525 5.795367 23 C 7.475762 3.595755 1.343450 4.997491 4.861314 24 C 3.976787 7.675509 11.128879 5.174054 6.767343 25 C 6.931365 5.041425 6.172045 4.068039 2.089388 26 C 4.690640 8.735931 12.418463 6.498680 7.805674 27 C 4.984570 8.150590 11.100931 4.992530 7.024504 28 C 6.065477 10.025044 13.531985 7.451720 8.893316 29 C 6.297587 9.517715 12.328515 6.175982 8.213690 30 C 6.765639 10.386051 13.499999 7.320547 9.084488 31 C 8.184966 11.778528 14.761851 8.557410 10.353531 32 H 2.794143 2.393990 6.095795 3.302509 4.045194 33 H 3.174594 3.893272 7.419112 2.541208 2.078662 34 H 3.151095 2.313224 6.438055 3.353158 2.058357 35 H 4.440414 4.973300 6.907855 2.512997 5.195319 36 H 4.848230 3.936663 5.436690 3.115425 5.126101 37 H 3.967321 4.669278 7.073447 3.836861 5.918666 38 H 5.099378 4.557568 6.332418 0.973956 2.529952 39 H 6.392904 4.494779 4.500947 2.336808 3.888775 40 H 6.948219 2.579255 2.610703 5.840172 5.010747 41 H 8.314781 5.198328 2.598644 4.765761 5.410341 42 H 5.626632 2.976569 5.769468 4.857313 2.131059 43 H 2.445241 6.812509 11.093457 6.062213 6.582177 44 H 7.885933 6.043972 6.599269 4.672353 3.130393 45 H 4.408462 8.670336 12.632791 6.941243 7.922965 46 H 4.924457 7.561779 10.196200 4.141195 6.467645 47 H 6.760226 10.864687 14.515086 8.465678 9.743138 48 H 7.126931 10.023023 12.469835 6.390232 8.620062 6 7 8 9 10 6 N 0.000000 7 N 5.281751 0.000000 8 N 7.120147 2.269694 0.000000 9 N 7.619336 11.138308 13.277355 0.000000 10 C 3.257349 2.980745 4.403194 10.463098 0.000000 11 C 2.488840 4.477209 5.835736 10.054844 1.558303 12 C 3.653338 2.431006 3.608133 10.591152 1.545968 13 C 4.679364 3.325378 4.135482 11.880074 1.529581 14 C 2.974661 5.404741 6.877751 10.037819 2.541200 15 C 1.300654 4.945911 6.487312 8.877537 2.538837 16 C 5.547951 4.129861 4.245623 12.988218 2.567116 17 C 5.482583 3.633881 4.478560 12.251054 2.547882 18 C 1.377561 6.117630 7.899995 6.864103 4.426395 19 C 6.872235 5.016618 4.690253 14.275584 3.859116 20 C 6.817795 4.604808 4.903690 13.595160 3.841083 21 C 6.170236 2.211193 1.324641 12.714630 3.514291 22 C 2.318318 6.446176 7.929729 7.767308 4.746923 23 C 7.395134 5.191592 4.983569 14.527086 4.325671 24 C 2.451671 6.935713 8.882120 5.400210 5.563548 25 C 6.592856 1.328095 1.355328 12.329886 4.068548 26 C 3.741695 8.018934 9.879662 4.835673 6.813467 27 C 2.834970 6.947224 9.067848 4.837282 5.703157 28 C 4.877682 8.957635 10.910185 3.515157 7.938282 29 C 4.219506 8.008372 10.178119 3.515630 7.004385 30 C 5.077606 8.960639 11.055449 2.593104 8.030112 31 C 6.468228 10.132116 12.257366 1.169215 9.355388 32 H 3.324020 4.945566 5.915736 10.937131 2.137848 33 H 3.102477 2.719306 4.223707 9.635429 2.160826 34 H 4.053953 3.308693 3.923797 11.180497 2.202362 35 H 2.747188 5.341111 7.080602 9.263584 2.814010 36 H 4.021447 5.495068 6.756700 11.007620 2.758644 37 H 3.183016 6.415239 7.838963 10.015118 3.494476 38 H 3.846425 2.038593 4.128990 9.887674 1.933217 39 H 5.238977 3.568115 4.849056 11.539535 2.713541 40 H 7.614429 5.825050 5.184017 15.121357 4.720709 41 H 7.549034 5.206085 5.533533 13.991554 4.712948 42 H 6.470638 3.238599 2.155333 13.264528 3.898863 43 H 3.361253 7.264121 8.648101 7.727266 5.754038 44 H 7.323185 2.102341 2.147875 12.593606 4.909539 45 H 4.100155 8.291982 9.985486 5.639165 7.054509 46 H 2.456847 6.318133 8.482022 5.656898 4.975107 47 H 5.844090 9.845305 11.731446 3.495607 8.895458 48 H 4.851528 8.268131 10.499548 3.496254 7.374381 11 12 13 14 15 11 C 0.000000 12 C 2.545484 0.000000 13 C 2.524604 2.527773 0.000000 14 C 1.524845 3.896552 3.050159 0.000000 15 C 1.501243 2.896605 3.862009 2.487002 0.000000 16 C 3.178172 3.076437 1.394970 3.831178 4.501960 17 C 3.556718 3.650866 1.396471 3.585649 4.892278 18 C 3.667229 4.457137 5.895011 4.264877 2.218465 19 C 4.457164 4.380736 2.452098 4.850872 5.840728 20 C 4.736712 4.808681 2.440890 4.649182 6.152106 21 C 4.798566 2.532352 3.408632 5.985055 5.405590 22 C 3.907627 4.479379 6.147737 4.791685 2.435585 23 C 5.076442 5.076771 2.796156 5.167975 6.526161 24 C 4.930684 5.630657 7.047200 5.291987 3.579275 25 C 5.597714 3.472034 4.015385 6.503727 6.180095 26 C 6.159225 6.695066 8.315432 6.601623 4.721978 27 C 5.222224 6.011986 7.117587 5.286028 4.128724 28 C 7.353827 7.867644 9.437620 7.661914 5.971768 29 C 6.585700 7.293216 8.396666 6.557044 5.513065 30 C 7.546102 8.139095 9.482731 7.651108 6.311684 31 C 8.917681 9.476178 10.787874 8.947460 7.718347 32 H 1.096222 2.804636 2.641932 2.152428 2.110358 33 H 2.852689 1.093851 3.456343 4.182694 2.640682 34 H 2.732133 1.090822 2.896187 4.204603 3.046782 35 H 2.160544 4.177120 3.506355 1.090863 2.745089 36 H 2.167887 4.228932 2.674898 1.093034 3.441048 37 H 2.163706 4.700785 4.001580 1.092203 2.729289 38 H 3.221400 2.431737 2.694347 3.764743 3.741779 39 H 3.735306 3.896509 2.130641 3.580036 4.904344 40 H 5.175974 5.056242 3.427897 5.641560 6.492799 41 H 5.615734 5.722380 3.426187 5.347475 7.003530 42 H 4.940368 2.866467 3.712002 6.205886 5.545031 43 H 4.943377 5.330003 7.140897 5.843855 3.496345 44 H 6.457978 4.455278 4.809694 7.233216 7.035763 45 H 6.337989 6.777406 8.545376 6.939642 4.843679 46 H 4.574566 5.494261 6.307872 4.481859 3.727753 47 H 8.292083 8.728221 10.405232 8.655112 6.866700 48 H 7.055036 7.793292 8.680245 6.859732 6.149149 16 17 18 19 20 16 C 0.000000 17 C 2.370963 0.000000 18 C 6.654093 6.784005 0.000000 19 C 1.384974 2.785396 8.012436 0.000000 20 C 2.757373 1.391069 8.123844 2.426940 0.000000 21 C 3.397033 4.138612 6.916108 4.111914 4.753580 22 C 6.645503 7.237501 1.376677 8.006298 8.516224 23 C 2.366568 2.386082 8.639403 1.387460 1.386595 24 C 7.938459 7.777347 1.464021 9.284752 9.145527 25 C 4.556429 4.135514 7.413500 5.146279 4.765867 26 C 9.127174 9.113423 2.503749 10.492761 10.482625 27 C 8.184375 7.609341 2.481447 9.472470 8.969586 28 C 10.337332 10.124920 3.772765 11.692516 11.503225 29 C 9.511844 8.789117 3.758573 10.782508 10.137050 30 C 10.519584 9.988497 4.271016 11.833803 11.355378 31 C 11.868517 11.213119 5.694894 13.167400 12.568394 32 H 2.772567 3.852745 4.307854 4.001885 4.826326 33 H 4.133965 4.467934 3.691199 5.458046 5.720417 34 H 2.954139 4.203512 4.712736 4.240608 5.206779 35 H 4.547626 3.776717 4.079100 5.564779 4.934913 36 H 3.362210 2.957658 5.332293 4.144830 3.807288 37 H 4.565196 4.590497 4.284602 5.528419 5.544978 38 H 3.973726 2.859370 4.933327 5.021677 4.170917 39 H 3.352075 1.084810 6.556674 3.870157 2.149261 40 H 2.153707 3.868095 8.678090 1.082752 3.412399 41 H 3.840932 2.165520 8.882335 3.401621 1.083657 42 H 3.304757 4.631727 7.149341 3.951536 5.134107 43 H 7.557649 8.268887 2.221062 8.910252 9.536232 44 H 5.436692 4.663920 8.149902 5.900873 5.177461 45 H 9.216292 9.472823 2.733788 10.590408 10.821814 46 H 7.449880 6.681662 2.672319 8.686930 8.022366 47 H 11.253825 11.140778 4.648541 12.620457 12.520260 48 H 9.878885 8.905665 4.628341 11.090868 10.214078 21 22 23 24 25 21 C 0.000000 22 C 6.821180 0.000000 23 C 4.719368 8.827238 0.000000 24 C 8.017293 2.532781 9.798554 0.000000 25 C 2.086886 7.662883 5.216416 8.238711 0.000000 26 C 8.998416 3.012463 11.083765 1.404225 9.284759 27 C 8.344493 3.777533 9.793107 1.403749 8.250969 28 C 10.118524 4.395166 12.199477 2.426157 10.210037 29 C 9.539764 4.954405 11.034754 2.426128 9.275939 30 C 10.373327 5.211949 12.186449 2.807106 10.213745 31 C 11.645660 6.611484 13.460210 4.230995 11.351144 32 H 4.769606 4.222001 4.859623 5.680361 5.926317 33 H 3.262005 3.774312 6.108039 4.759569 3.893596 34 H 2.650303 4.421854 5.194170 6.021629 4.134503 35 H 6.310858 4.895376 5.696494 4.859334 6.502417 36 H 5.954128 5.809967 4.303564 6.359636 6.444713 37 H 6.867307 4.715670 5.935353 5.293970 7.529114 38 H 3.744133 5.586613 5.067150 5.676117 3.231296 39 H 4.625725 7.200659 3.374150 7.382678 4.202391 40 H 4.575038 8.525396 2.162607 10.011807 5.852831 41 H 5.581145 9.381581 2.144425 9.805991 5.265574 42 H 1.081504 6.859467 4.819024 8.359573 3.148069 43 H 7.532689 1.080757 9.794586 2.938825 8.436948 44 H 3.131310 8.507726 5.759022 8.849835 1.080989 45 H 9.026683 2.705454 11.302344 2.163824 9.522857 46 H 7.804783 4.048711 8.908371 2.147271 7.621537 47 H 10.927312 5.052785 13.179000 3.409859 11.071290 48 H 9.961098 5.899650 11.211438 3.410028 9.501857 26 27 28 29 30 26 C 0.000000 27 C 2.414417 0.000000 28 C 1.383459 2.788820 0.000000 29 C 2.787991 1.384705 2.426890 0.000000 30 C 2.413599 2.414096 1.404602 1.403385 0.000000 31 C 3.715122 3.716378 2.451495 2.451491 1.423889 32 H 6.801043 6.137494 8.068387 7.515552 8.390013 33 H 5.757475 5.195082 6.898125 6.434779 7.200769 34 H 6.979898 6.599852 8.240532 7.920626 8.666272 35 H 6.231406 4.594269 7.159306 5.783496 6.975751 36 H 7.682787 6.284369 8.729291 7.521937 8.667216 37 H 6.512590 5.387627 7.577028 6.630509 7.636487 38 H 6.941061 5.463966 7.839410 6.561318 7.681055 39 H 8.747926 7.039753 9.653315 8.129795 9.385996 40 H 11.162831 10.303043 12.409525 11.639175 12.637285 41 H 11.170251 9.496169 12.116977 10.586050 11.859040 42 H 9.281416 8.830263 10.477305 10.078905 10.850142 43 H 2.896448 4.317978 4.229758 5.310906 5.283074 44 H 9.896809 8.729040 10.723872 9.651859 10.618329 45 H 1.085729 3.403931 2.131404 3.873671 3.391738 46 H 3.393453 1.084533 3.873274 2.147167 3.400698 47 H 2.146693 3.873659 1.084852 3.409126 2.158779 48 H 3.872963 2.147940 3.409176 1.084988 2.157364 31 32 33 34 35 31 C 0.000000 32 H 9.785656 0.000000 33 H 8.526025 3.317153 0.000000 34 H 10.041832 2.567851 1.776988 0.000000 35 H 8.209572 3.060550 4.276728 4.710519 0.000000 36 H 9.936825 2.498444 4.738101 4.517277 1.773427 37 H 8.927864 2.489058 4.910123 4.842978 1.770702 38 H 8.866775 4.030543 2.555735 3.492152 3.458585 39 H 10.543986 4.300823 4.500600 4.655500 3.446453 40 H 13.996375 4.537580 6.138879 4.710835 6.450348 41 H 13.009262 5.800607 6.569384 6.210184 5.484764 42 H 12.166716 4.673755 3.656870 2.544875 6.692629 43 H 6.611182 5.159233 4.581301 5.175612 5.961048 44 H 11.672941 6.868426 4.781795 5.186555 7.116786 45 H 4.580846 6.828985 5.854530 6.901715 6.727640 46 H 4.595763 5.572204 4.801629 6.173917 3.677421 47 H 2.673280 8.946172 7.736396 9.036222 8.198151 48 H 2.673129 8.047357 6.992375 8.513737 5.969521 36 37 38 39 40 36 H 0.000000 37 H 1.771469 0.000000 38 H 3.962488 4.801539 0.000000 39 H 3.098738 4.633814 2.388411 0.000000 40 H 4.962767 6.196390 5.997597 4.952825 0.000000 41 H 4.469295 6.236468 4.724237 2.500899 4.299509 42 H 6.164074 6.979346 4.553840 5.282097 4.177030 43 H 6.857459 5.699411 6.558042 8.251880 9.363503 44 H 7.135914 8.290939 3.753558 4.570964 6.635838 45 H 8.021893 6.793150 7.385001 9.219107 11.173799 46 H 5.414745 4.700255 4.657471 6.059353 9.566717 47 H 9.732515 8.526013 8.830903 10.695491 13.300516 48 H 7.741544 6.989447 6.733569 8.145292 12.002187 41 42 43 44 45 41 H 0.000000 42 H 6.050492 0.000000 43 H 10.420527 7.505238 0.000000 44 H 5.475536 4.164322 9.283783 0.000000 45 H 11.583843 9.195480 2.219101 10.209374 0.000000 46 H 8.499772 8.342515 4.797312 8.074581 4.296594 47 H 13.156841 11.244419 4.674492 11.590913 2.456013 48 H 10.557672 10.578697 6.336094 9.777615 4.958621 46 47 48 46 H 0.000000 47 H 4.958125 0.000000 48 H 2.480876 4.303968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935841 0.0606490 0.0594605 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.5997592810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= -0.000028 -0.000236 -0.000111 Rot= 1.000000 -0.000016 -0.000006 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1386 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1302 816. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599362 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000041047 0.000004262 0.000109271 2 9 0.000013682 -0.000018459 0.000023638 3 9 0.000060913 0.000006989 0.000003186 4 8 -0.000055945 -0.000076974 0.000017124 5 7 0.000100680 -0.000037398 0.000001911 6 7 -0.000036251 0.000020812 -0.000023278 7 7 0.000007349 -0.000014115 -0.000005609 8 7 -0.000054616 -0.000005753 0.000037493 9 7 0.000060350 0.000018380 -0.000029373 10 6 0.000008884 0.000095261 -0.000075687 11 6 -0.000006568 -0.000083014 0.000066795 12 6 -0.000041397 -0.000016405 0.000017605 13 6 0.000035492 -0.000024997 0.000104814 14 6 -0.000013447 0.000009793 0.000001455 15 6 0.000001207 -0.000000491 -0.000122849 16 6 -0.000014126 0.000023917 -0.000082028 17 6 -0.000062187 0.000002349 -0.000093835 18 6 0.000034239 -0.000005317 0.000022803 19 6 0.000034291 -0.000013448 0.000034675 20 6 0.000086567 0.000035302 -0.000004671 21 6 -0.000143495 0.000031339 -0.000044650 22 6 -0.000025792 -0.000020577 -0.000028287 23 6 -0.000109323 -0.000017917 0.000002284 24 6 -0.000024726 0.000001365 0.000017344 25 6 0.000037218 -0.000008164 0.000053104 26 6 -0.000001382 -0.000004461 0.000059905 27 6 0.000021235 -0.000003752 -0.000034399 28 6 0.000069838 0.000003628 0.000038617 29 6 -0.000029020 0.000004647 -0.000061871 30 6 0.000008499 0.000006331 -0.000009762 31 6 -0.000105712 -0.000027074 0.000065572 32 1 0.000015315 0.000032083 -0.000030286 33 1 0.000004173 -0.000008089 -0.000016716 34 1 0.000014973 0.000013205 -0.000000331 35 1 0.000013908 0.000004342 -0.000020116 36 1 0.000012821 0.000002216 0.000000131 37 1 -0.000002773 0.000012141 0.000000287 38 1 0.000025183 0.000021678 0.000011626 39 1 -0.000000543 0.000010099 0.000004312 40 1 -0.000005180 -0.000000057 -0.000002451 41 1 -0.000005791 0.000002703 -0.000009778 42 1 0.000037173 0.000045399 0.000004360 43 1 -0.000010317 -0.000020801 0.000000177 44 1 0.000006133 -0.000016950 0.000016083 45 1 0.000006586 0.000012977 -0.000029801 46 1 0.000011562 0.000004318 -0.000000782 47 1 -0.000015615 -0.000004033 0.000003113 48 1 -0.000005110 0.000002711 0.000008877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143495 RMS 0.000039840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112376 RMS 0.000020444 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= -8.57D-07 DEPred=-8.21D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.93D-03 DXMaxT set to 3.89D-01 ITU= 0 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00200 0.00353 0.00455 0.00691 0.00841 Eigenvalues --- 0.00946 0.01074 0.01286 0.01496 0.01673 Eigenvalues --- 0.01693 0.01759 0.01787 0.01802 0.01960 Eigenvalues --- 0.02037 0.02044 0.02119 0.02127 0.02134 Eigenvalues --- 0.02160 0.02171 0.02172 0.02191 0.02208 Eigenvalues --- 0.02213 0.02232 0.02239 0.02258 0.02263 Eigenvalues --- 0.02272 0.02339 0.02452 0.02456 0.02621 Eigenvalues --- 0.02736 0.02801 0.03909 0.04691 0.04945 Eigenvalues --- 0.05410 0.05642 0.05683 0.05765 0.05966 Eigenvalues --- 0.06661 0.07561 0.07722 0.09273 0.12647 Eigenvalues --- 0.14741 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16014 0.16047 0.16073 0.16181 0.16967 Eigenvalues --- 0.17602 0.19022 0.19663 0.21964 0.22282 Eigenvalues --- 0.22490 0.22826 0.23275 0.23648 0.24048 Eigenvalues --- 0.24242 0.24616 0.24822 0.24927 0.24991 Eigenvalues --- 0.25005 0.25120 0.25431 0.25900 0.26889 Eigenvalues --- 0.27400 0.28190 0.28767 0.29810 0.29962 Eigenvalues --- 0.31176 0.32445 0.32969 0.33655 0.34333 Eigenvalues --- 0.34432 0.34520 0.34582 0.34853 0.35274 Eigenvalues --- 0.35342 0.35378 0.35414 0.35492 0.35566 Eigenvalues --- 0.35668 0.35808 0.35901 0.35982 0.36430 Eigenvalues --- 0.36921 0.39130 0.41416 0.41904 0.42218 Eigenvalues --- 0.42968 0.43903 0.44559 0.45226 0.45858 Eigenvalues --- 0.46693 0.46957 0.47023 0.47473 0.47492 Eigenvalues --- 0.47892 0.48109 0.48918 0.49851 0.51569 Eigenvalues --- 0.52402 0.52987 0.54674 0.55543 0.59334 Eigenvalues --- 0.61123 0.64415 1.22776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.93179548D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56560 -0.29508 -0.21555 -0.13945 -0.00439 RFO-DIIS coefs: 0.07149 -0.02752 0.03440 0.01050 Iteration 1 RMS(Cart)= 0.00225954 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000326 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 3.31911 0.00009 0.00011 0.00009 0.00021 3.31931 R2 3.23368 -0.00004 0.00015 -0.00017 -0.00002 3.23366 R3 2.56579 0.00003 0.00012 -0.00005 0.00007 2.56586 R4 2.53875 -0.00006 -0.00022 0.00008 -0.00014 2.53861 R5 2.66718 -0.00006 -0.00006 -0.00001 -0.00007 2.66711 R6 1.84051 0.00001 -0.00003 0.00003 0.00000 1.84051 R7 2.57174 -0.00004 0.00003 -0.00006 -0.00003 2.57172 R8 2.73719 0.00000 -0.00020 0.00014 -0.00006 2.73713 R9 2.54367 0.00011 0.00013 0.00005 0.00018 2.54386 R10 2.45788 -0.00000 -0.00011 0.00008 -0.00003 2.45785 R11 2.60321 0.00004 -0.00001 0.00005 0.00004 2.60325 R12 2.50974 0.00000 0.00004 -0.00002 0.00002 2.50975 R13 2.50321 -0.00004 -0.00012 0.00005 -0.00007 2.50314 R14 2.56120 0.00002 -0.00002 0.00002 0.00000 2.56120 R15 2.20950 0.00007 -0.00002 0.00005 0.00003 2.20952 R16 2.94477 0.00003 0.00025 -0.00010 0.00015 2.94492 R17 2.92146 0.00002 0.00008 -0.00001 0.00008 2.92153 R18 2.89049 -0.00003 0.00022 -0.00026 -0.00004 2.89045 R19 2.88154 -0.00001 0.00007 -0.00008 -0.00000 2.88154 R20 2.83694 -0.00001 0.00004 -0.00003 0.00001 2.83695 R21 2.07156 -0.00004 0.00006 -0.00011 -0.00005 2.07151 R22 2.06708 0.00000 0.00000 -0.00000 -0.00000 2.06708 R23 2.06136 -0.00001 -0.00004 0.00002 -0.00002 2.06133 R24 2.63611 -0.00004 0.00000 -0.00007 -0.00007 2.63604 R25 2.63895 0.00007 0.00008 0.00004 0.00012 2.63907 R26 2.06143 0.00002 0.00000 0.00004 0.00004 2.06147 R27 2.06554 -0.00001 -0.00005 0.00001 -0.00004 2.06549 R28 2.06397 -0.00001 -0.00002 -0.00000 -0.00003 2.06394 R29 2.61722 -0.00002 -0.00008 0.00002 -0.00006 2.61716 R30 2.62874 -0.00005 -0.00004 -0.00003 -0.00007 2.62867 R31 2.04999 -0.00000 -0.00000 -0.00000 -0.00000 2.04999 R32 2.60154 -0.00001 -0.00004 0.00002 -0.00002 2.60152 R33 2.76660 -0.00001 0.00008 -0.00006 0.00002 2.76662 R34 2.62192 0.00002 0.00008 -0.00002 0.00007 2.62199 R35 2.04611 0.00000 0.00002 -0.00001 0.00001 2.04612 R36 2.62029 0.00005 0.00002 0.00006 0.00008 2.62037 R37 2.04782 0.00001 0.00003 -0.00000 0.00003 2.04784 R38 2.04375 -0.00003 0.00002 -0.00007 -0.00005 2.04369 R39 2.04233 -0.00001 0.00002 -0.00003 -0.00001 2.04233 R40 2.65360 0.00004 -0.00002 0.00007 0.00005 2.65365 R41 2.65270 0.00004 0.00015 -0.00004 0.00010 2.65280 R42 2.04277 -0.00002 0.00001 -0.00004 -0.00003 2.04274 R43 2.61436 0.00001 -0.00008 0.00006 -0.00002 2.61434 R44 2.05173 -0.00003 0.00003 -0.00008 -0.00005 2.05168 R45 2.61671 -0.00003 -0.00009 0.00003 -0.00006 2.61665 R46 2.04947 -0.00001 -0.00004 0.00001 -0.00003 2.04944 R47 2.65431 0.00003 0.00006 -0.00000 0.00006 2.65437 R48 2.05007 -0.00001 0.00004 -0.00005 -0.00001 2.05007 R49 2.65201 0.00003 0.00000 0.00004 0.00005 2.65206 R50 2.05033 -0.00001 0.00006 -0.00005 0.00001 2.05034 R51 2.69076 -0.00006 -0.00002 -0.00007 -0.00009 2.69067 A1 1.55732 -0.00001 -0.00000 -0.00004 -0.00004 1.55728 A2 1.86478 0.00002 0.00002 0.00007 0.00009 1.86487 A3 2.09102 -0.00003 -0.00007 -0.00003 -0.00009 2.09093 A4 1.91185 -0.00003 0.00003 -0.00009 -0.00006 1.91179 A5 2.26773 0.00006 -0.00007 0.00016 0.00009 2.26782 A6 1.95171 -0.00002 0.00014 -0.00013 0.00001 1.95172 A7 1.77969 -0.00001 0.00004 -0.00004 -0.00001 1.77969 A8 1.78507 -0.00005 0.00022 -0.00026 -0.00004 1.78503 A9 1.86449 -0.00001 0.00016 -0.00019 -0.00003 1.86446 A10 1.89825 0.00002 -0.00039 0.00047 0.00008 1.89832 A11 1.93347 -0.00000 -0.00006 0.00009 0.00003 1.93350 A12 1.92279 -0.00001 -0.00007 -0.00001 -0.00009 1.92271 A13 1.91434 0.00000 -0.00015 0.00001 -0.00014 1.91421 A14 1.92943 0.00001 0.00050 -0.00036 0.00014 1.92957 A15 1.93757 0.00000 0.00017 -0.00013 0.00004 1.93762 A16 1.95729 0.00000 -0.00004 0.00001 -0.00004 1.95726 A17 1.84964 -0.00001 -0.00022 0.00009 -0.00013 1.84951 A18 1.92927 -0.00001 -0.00013 0.00002 -0.00011 1.92917 A19 1.90800 0.00001 0.00020 -0.00003 0.00017 1.90817 A20 1.87892 0.00001 0.00002 0.00006 0.00008 1.87900 A21 1.93295 0.00002 -0.00009 0.00011 0.00002 1.93296 A22 1.90062 -0.00000 -0.00012 0.00006 -0.00006 1.90056 A23 1.87579 -0.00001 0.00025 -0.00014 0.00011 1.87590 A24 1.89664 -0.00003 -0.00037 0.00004 -0.00033 1.89631 A25 1.95702 0.00001 0.00038 -0.00009 0.00028 1.95730 A26 1.89991 0.00000 -0.00006 0.00003 -0.00003 1.89987 A27 2.14126 -0.00000 0.00020 -0.00023 -0.00004 2.14123 A28 2.11231 0.00000 -0.00014 0.00018 0.00004 2.11235 A29 2.02958 -0.00000 -0.00005 0.00006 0.00000 2.02958 A30 1.92466 0.00001 -0.00021 0.00019 -0.00002 1.92464 A31 1.93259 0.00000 0.00007 -0.00002 0.00005 1.93263 A32 1.92765 -0.00002 0.00002 -0.00009 -0.00008 1.92757 A33 1.89530 -0.00000 0.00009 -0.00004 0.00005 1.89535 A34 1.89209 0.00000 0.00000 -0.00002 -0.00001 1.89207 A35 1.89053 0.00000 0.00003 -0.00002 0.00001 1.89054 A36 1.98679 -0.00000 -0.00008 0.00006 -0.00002 1.98677 A37 2.11192 -0.00002 0.00024 -0.00016 0.00007 2.11199 A38 2.18447 0.00002 -0.00015 0.00010 -0.00005 2.18441 A39 2.07753 -0.00001 0.00004 -0.00011 -0.00007 2.07746 A40 2.04512 -0.00001 -0.00007 0.00009 0.00002 2.04514 A41 2.16046 0.00002 0.00003 0.00003 0.00005 2.16051 A42 2.13353 -0.00001 0.00002 -0.00006 -0.00004 2.13349 A43 2.05586 0.00000 -0.00024 0.00018 -0.00006 2.05580 A44 2.09378 0.00001 0.00022 -0.00012 0.00010 2.09388 A45 2.00095 0.00000 -0.00003 0.00003 -0.00000 2.00095 A46 2.08096 0.00002 0.00008 -0.00000 0.00007 2.08103 A47 2.20127 -0.00002 -0.00005 -0.00003 -0.00007 2.20120 A48 2.04574 -0.00001 0.00005 -0.00007 -0.00001 2.04572 A49 2.11312 0.00001 0.00004 0.00000 0.00005 2.11317 A50 2.12432 0.00000 -0.00009 0.00006 -0.00003 2.12429 A51 2.06672 0.00000 0.00004 -0.00000 0.00004 2.06676 A52 2.12245 0.00000 0.00006 -0.00004 0.00002 2.12247 A53 2.09401 -0.00001 -0.00010 0.00004 -0.00006 2.09396 A54 1.93177 0.00003 -0.00014 0.00019 0.00004 1.93181 A55 2.13621 -0.00001 -0.00009 -0.00000 -0.00009 2.13612 A56 2.21517 -0.00002 0.00023 -0.00019 0.00004 2.21522 A57 1.92798 0.00003 -0.00002 0.00008 0.00005 1.92803 A58 2.10492 -0.00003 0.00007 -0.00014 -0.00007 2.10485 A59 2.25025 -0.00000 -0.00005 0.00006 0.00002 2.25027 A60 2.06828 0.00001 0.00002 0.00001 0.00003 2.06831 A61 2.08457 -0.00001 0.00006 -0.00006 0.00001 2.08458 A62 2.13034 -0.00001 -0.00009 0.00005 -0.00004 2.13030 A63 2.12207 -0.00001 -0.00013 0.00005 -0.00008 2.12199 A64 2.09119 0.00000 0.00007 -0.00003 0.00003 2.09122 A65 2.06992 0.00001 0.00006 -0.00002 0.00005 2.06997 A66 2.01614 0.00005 -0.00014 0.00020 0.00006 2.01620 A67 2.11536 -0.00003 0.00005 -0.00011 -0.00006 2.11529 A68 2.15165 -0.00002 0.00009 -0.00009 0.00000 2.15166 A69 2.11164 -0.00001 -0.00002 0.00001 -0.00001 2.11163 A70 2.09700 0.00001 -0.00001 0.00005 0.00004 2.09704 A71 2.07454 -0.00000 0.00003 -0.00006 -0.00002 2.07452 A72 2.11063 0.00000 -0.00008 0.00007 -0.00001 2.11062 A73 2.07240 0.00001 -0.00002 0.00004 0.00003 2.07243 A74 2.10015 -0.00001 0.00010 -0.00011 -0.00001 2.10014 A75 2.09303 -0.00003 -0.00000 -0.00006 -0.00007 2.09296 A76 2.10078 0.00000 0.00001 -0.00002 -0.00001 2.10078 A77 2.08937 0.00002 -0.00000 0.00008 0.00008 2.08945 A78 2.09371 -0.00003 0.00003 -0.00009 -0.00006 2.09365 A79 2.10081 0.00001 0.00000 0.00001 0.00001 2.10082 A80 2.08867 0.00002 -0.00003 0.00008 0.00005 2.08872 A81 2.08744 0.00004 0.00002 0.00009 0.00011 2.08755 A82 2.09713 -0.00003 -0.00004 -0.00004 -0.00007 2.09706 A83 2.09862 -0.00002 0.00002 -0.00006 -0.00004 2.09858 A84 3.14149 0.00001 0.00053 -0.00022 0.00031 3.14180 A85 3.14199 -0.00000 0.00004 -0.00006 -0.00002 3.14197 D1 0.00777 -0.00001 0.00013 -0.00041 -0.00028 0.00748 D2 -3.12860 -0.00001 -0.00007 -0.00013 -0.00020 -3.12880 D3 -0.00693 0.00001 -0.00010 0.00042 0.00033 -0.00660 D4 -3.14040 0.00001 0.00044 0.00012 0.00056 -3.13984 D5 -2.87662 0.00002 -0.00049 0.00067 0.00019 -2.87643 D6 -0.80159 0.00001 -0.00069 0.00080 0.00011 -0.80148 D7 1.32237 0.00003 -0.00037 0.00072 0.00035 1.32272 D8 3.00443 0.00002 -0.00049 0.00055 0.00005 3.00448 D9 0.01621 0.00001 0.00016 0.00027 0.00043 0.01664 D10 -1.03515 0.00001 -0.00023 0.00003 -0.00021 -1.03536 D11 1.04946 -0.00001 -0.00081 0.00018 -0.00063 1.04883 D12 3.10492 -0.00001 -0.00081 0.00017 -0.00064 3.10428 D13 1.91757 0.00001 -0.00103 0.00034 -0.00069 1.91688 D14 -2.28100 -0.00001 -0.00161 0.00049 -0.00112 -2.28212 D15 -0.22554 -0.00001 -0.00161 0.00048 -0.00113 -0.22667 D16 -0.02308 -0.00000 -0.00022 -0.00009 -0.00031 -0.02340 D17 3.12626 0.00003 -0.00041 0.00085 0.00045 3.12671 D18 -2.99093 -0.00000 0.00052 -0.00038 0.00014 -2.99079 D19 0.15841 0.00003 0.00034 0.00056 0.00090 0.15931 D20 -0.00622 0.00000 -0.00012 0.00027 0.00015 -0.00607 D21 3.12989 0.00000 0.00009 -0.00003 0.00007 3.12996 D22 0.00070 0.00000 0.00005 0.00006 0.00011 0.00081 D23 3.14023 0.00000 -0.00009 0.00008 -0.00001 3.14022 D24 -0.00476 -0.00001 -0.00006 -0.00038 -0.00043 -0.00519 D25 3.12787 0.00000 -0.00017 0.00009 -0.00008 3.12780 D26 0.01856 -0.00000 0.00017 -0.00013 0.00004 0.01860 D27 -3.13122 -0.00003 0.00036 -0.00113 -0.00076 -3.13198 D28 -0.00840 0.00001 -0.00007 0.00033 0.00026 -0.00815 D29 -3.14083 -0.00000 0.00004 -0.00015 -0.00011 -3.14093 D30 -0.94337 0.00001 0.00028 0.00011 0.00040 -0.94297 D31 1.22438 0.00000 0.00022 0.00005 0.00026 1.22464 D32 -3.01329 0.00001 0.00008 0.00017 0.00026 -3.01303 D33 -3.00237 0.00000 0.00070 -0.00033 0.00037 -3.00200 D34 -0.83463 -0.00001 0.00063 -0.00040 0.00023 -0.83440 D35 1.21089 -0.00001 0.00050 -0.00027 0.00023 1.21112 D36 1.15315 0.00000 0.00022 0.00012 0.00034 1.15350 D37 -2.96229 -0.00001 0.00016 0.00005 0.00021 -2.96208 D38 -0.91677 -0.00000 0.00002 0.00018 0.00020 -0.91657 D39 1.28461 -0.00000 -0.00048 0.00017 -0.00031 1.28430 D40 -0.80239 0.00001 -0.00005 0.00001 -0.00004 -0.80244 D41 -2.90336 0.00001 0.00004 -0.00000 0.00004 -2.90332 D42 -2.96050 -0.00001 -0.00056 0.00021 -0.00035 -2.96085 D43 1.23568 -0.00000 -0.00013 0.00005 -0.00009 1.23560 D44 -0.86528 0.00000 -0.00004 0.00004 -0.00000 -0.86529 D45 -0.84180 -0.00001 -0.00046 -0.00003 -0.00049 -0.84229 D46 -2.92881 -0.00001 -0.00004 -0.00019 -0.00022 -2.92903 D47 1.25341 0.00000 0.00006 -0.00020 -0.00014 1.25327 D48 -3.04976 -0.00003 -0.00170 0.00007 -0.00162 -3.05138 D49 0.08273 -0.00003 -0.00098 -0.00027 -0.00126 0.08147 D50 1.17946 -0.00001 -0.00176 0.00024 -0.00152 1.17794 D51 -1.97124 -0.00001 -0.00105 -0.00011 -0.00116 -1.97239 D52 -0.94422 -0.00000 -0.00190 0.00049 -0.00141 -0.94563 D53 2.18827 0.00000 -0.00119 0.00014 -0.00105 2.18722 D54 1.11728 0.00000 -0.00014 0.00002 -0.00013 1.11715 D55 -0.98085 -0.00000 -0.00017 -0.00004 -0.00021 -0.98106 D56 -3.07496 0.00000 -0.00026 0.00006 -0.00021 -3.07517 D57 -1.06630 0.00001 -0.00012 0.00009 -0.00003 -1.06633 D58 3.11875 -0.00000 -0.00014 0.00003 -0.00011 3.11864 D59 1.02464 0.00000 -0.00024 0.00013 -0.00011 1.02453 D60 -3.13154 -0.00000 -0.00019 0.00003 -0.00016 -3.13170 D61 1.05352 -0.00001 -0.00022 -0.00003 -0.00025 1.05327 D62 -1.04060 -0.00000 -0.00031 0.00007 -0.00024 -1.04084 D63 1.78029 0.00000 -0.00093 0.00037 -0.00056 1.77973 D64 -1.35546 0.00000 -0.00116 0.00069 -0.00047 -1.35593 D65 -2.33054 -0.00000 -0.00083 0.00022 -0.00061 -2.33116 D66 0.81690 0.00000 -0.00106 0.00054 -0.00052 0.81637 D67 -0.24764 0.00001 -0.00065 0.00023 -0.00042 -0.24807 D68 2.89980 0.00001 -0.00088 0.00055 -0.00033 2.89947 D69 0.00078 -0.00000 0.00034 -0.00018 0.00017 0.00095 D70 3.12907 0.00001 0.00044 -0.00005 0.00039 3.12946 D71 -3.13211 -0.00001 -0.00034 0.00016 -0.00018 -3.13229 D72 -0.00382 0.00000 -0.00024 0.00028 0.00004 -0.00378 D73 -3.13207 -0.00000 -0.00059 0.00026 -0.00032 -3.13240 D74 0.01598 -0.00001 -0.00069 0.00026 -0.00043 0.01555 D75 0.00097 0.00000 0.00008 -0.00007 0.00002 0.00099 D76 -3.13416 -0.00000 -0.00002 -0.00006 -0.00008 -3.13425 D77 3.13265 0.00001 0.00032 -0.00014 0.00018 3.13283 D78 -0.00677 0.00001 0.00023 -0.00006 0.00017 -0.00659 D79 0.00414 -0.00000 0.00023 -0.00027 -0.00004 0.00410 D80 -3.13528 -0.00000 0.00013 -0.00018 -0.00005 -3.13533 D81 0.00132 -0.00000 0.00007 -0.00015 -0.00008 0.00124 D82 -3.14062 0.00000 -0.00001 0.00005 0.00004 -3.14058 D83 3.13632 -0.00000 0.00017 -0.00015 0.00002 3.13634 D84 -0.00562 0.00000 0.00009 0.00005 0.00015 -0.00547 D85 0.00516 -0.00001 0.00005 -0.00037 -0.00032 0.00484 D86 3.13776 -0.00001 -0.00054 -0.00004 -0.00058 3.13718 D87 -3.13421 -0.00001 0.00020 -0.00039 -0.00019 -3.13440 D88 -0.00160 -0.00001 -0.00039 -0.00006 -0.00045 -0.00206 D89 -3.11085 -0.00002 -0.00252 -0.00072 -0.00324 -3.11409 D90 0.03041 -0.00002 -0.00251 -0.00074 -0.00325 0.02716 D91 0.02842 -0.00002 -0.00268 -0.00070 -0.00338 0.02505 D92 -3.11351 -0.00002 -0.00266 -0.00072 -0.00338 -3.11689 D93 3.14113 -0.00000 -0.00000 -0.00008 -0.00008 3.14106 D94 -0.00158 0.00000 -0.00006 0.00003 -0.00003 -0.00161 D95 -0.00265 -0.00000 0.00009 -0.00016 -0.00007 -0.00272 D96 3.13782 0.00000 0.00004 -0.00006 -0.00002 3.13780 D97 3.13945 0.00001 -0.00014 0.00028 0.00014 3.13958 D98 -0.00101 0.00000 -0.00008 0.00017 0.00008 -0.00093 D99 -0.00181 0.00000 -0.00006 0.00008 0.00002 -0.00179 D100 3.14092 -0.00000 -0.00000 -0.00003 -0.00004 3.14088 D101 -3.14155 -0.00000 -0.00015 -0.00001 -0.00017 3.14147 D102 0.00276 -0.00001 -0.00037 -0.00011 -0.00049 0.00228 D103 0.00037 -0.00000 -0.00017 0.00001 -0.00016 0.00021 D104 -3.13850 -0.00001 -0.00039 -0.00009 -0.00048 -3.13898 D105 -3.14115 0.00000 0.00013 0.00002 0.00015 -3.14100 D106 0.00131 0.00000 0.00012 -0.00001 0.00011 0.00142 D107 0.00012 0.00000 0.00015 -0.00000 0.00015 0.00027 D108 -3.14061 0.00000 0.00014 -0.00003 0.00010 -3.14050 D109 -0.00064 0.00000 0.00007 -0.00001 0.00006 -0.00058 D110 -3.14075 -0.00000 -0.00003 -0.00004 -0.00007 -3.14082 D111 3.13827 0.00000 0.00029 0.00009 0.00038 3.13865 D112 -0.00185 0.00000 0.00019 0.00006 0.00025 -0.00160 D113 -0.00033 -0.00000 -0.00003 -0.00000 -0.00004 -0.00037 D114 3.14150 -0.00000 -0.00007 0.00001 -0.00006 3.14144 D115 3.14038 0.00000 -0.00002 0.00003 0.00001 3.14039 D116 -0.00098 0.00000 -0.00006 0.00004 -0.00001 -0.00099 D117 0.00042 0.00000 0.00004 0.00001 0.00005 0.00047 D118 -3.14055 0.00000 -0.00001 0.00000 -0.00000 -3.14055 D119 3.14054 0.00000 0.00014 0.00004 0.00018 3.14072 D120 -0.00043 0.00000 0.00009 0.00003 0.00013 -0.00030 D121 0.00007 -0.00000 -0.00006 -0.00000 -0.00006 0.00000 D122 3.14103 -0.00000 -0.00001 0.00000 -0.00001 3.14102 D123 3.14142 -0.00000 -0.00003 -0.00001 -0.00004 3.14138 D124 -0.00080 -0.00000 0.00002 -0.00001 0.00001 -0.00079 Item Value Threshold Converged? Maximum Force 0.000112 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.013842 0.000006 NO RMS Displacement 0.002260 0.000004 NO Predicted change in Energy=-4.175734D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756048 -1.452922 2.594631 2 9 0 -3.560552 -1.026987 1.727013 3 9 0 -6.949143 -0.999404 -1.511730 4 8 0 -0.808385 0.389368 -1.202965 5 7 0 -2.249956 1.999300 0.857063 6 7 0 1.599070 -1.025542 0.200904 7 7 0 -2.030124 2.787064 -0.230655 8 7 0 -3.930897 3.413696 0.839929 9 7 0 8.787384 0.599027 -1.733744 10 6 0 -1.522466 -0.147689 -0.110427 11 6 0 -0.843005 -1.502998 0.250170 12 6 0 -1.420834 0.832867 1.080507 13 6 0 -2.985914 -0.388673 -0.484322 14 6 0 -0.756636 -2.413207 -0.970160 15 6 0 0.514950 -1.310421 0.860597 16 6 0 -3.939141 -0.815560 0.440319 17 6 0 -3.439891 -0.177992 -1.788095 18 6 0 2.687242 -0.895478 1.035589 19 6 0 -5.272179 -1.027440 0.130190 20 6 0 -4.767008 -0.378850 -2.153313 21 6 0 -3.389794 2.378522 1.464584 22 6 0 2.413263 -1.090177 2.370593 23 6 0 -5.662002 -0.801278 -1.182074 24 6 0 3.995328 -0.576559 0.460615 25 6 0 -3.067176 3.615489 -0.184854 26 6 0 5.143281 -0.464869 1.261645 27 6 0 4.119325 -0.375514 -0.923174 28 6 0 6.373445 -0.163083 0.705268 29 6 0 5.345382 -0.073549 -1.491430 30 6 0 6.485719 0.035596 -0.680704 31 6 0 7.749573 0.345160 -1.258775 32 1 0 -1.484388 -1.970074 1.006553 33 1 0 -0.379741 1.152596 1.182521 34 1 0 -1.742885 0.376545 2.017482 35 1 0 -0.113014 -1.967141 -1.729634 36 1 0 -1.747043 -2.574383 -1.403506 37 1 0 -0.340993 -3.384435 -0.692969 38 1 0 -1.063606 1.326623 -1.273742 39 1 0 -2.717315 0.147645 -2.528807 40 1 0 -5.976521 -1.353949 0.884949 41 1 0 -5.108046 -0.213097 -3.168479 42 1 0 -3.769509 1.880882 2.346492 43 1 0 3.086250 -1.047960 3.215184 44 1 0 -3.191929 4.397653 -0.920489 45 1 0 5.076640 -0.617735 2.334464 46 1 0 3.234019 -0.460210 -1.543848 47 1 0 7.253941 -0.079940 1.333527 48 1 0 5.430830 0.079899 -2.562112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423485 0.000000 3 F 8.742874 4.687511 0.000000 4 O 4.501469 4.262072 6.303406 0.000000 5 N 4.896227 3.410701 6.056877 2.985586 0.000000 6 N 2.573571 5.380586 8.718127 3.125486 4.939151 7 N 5.807106 4.552105 6.338394 2.861290 1.360893 8 N 6.980717 4.543538 5.840853 4.803130 2.196901 9 N 9.351347 12.926418 15.819057 9.612724 11.423481 10 C 3.769960 2.881518 5.669029 1.411376 2.464718 11 C 2.838306 3.129332 6.375172 2.386179 3.822815 12 C 3.500888 2.907820 6.374881 2.405416 1.448426 13 C 4.961337 2.372268 4.139534 2.421452 2.836082 14 C 3.989749 4.130169 6.374895 2.812704 5.003895 15 C 1.756505 4.176210 7.838198 2.983083 4.312652 16 C 5.205007 1.357797 3.592270 3.735488 3.309147 17 C 6.199971 3.618195 3.614685 2.754832 3.626762 18 C 2.543790 6.287312 9.967926 4.345269 5.726040 19 C 6.526410 2.340835 2.347104 4.869303 4.338586 20 C 7.362116 4.114917 2.357632 4.142948 4.588410 21 C 5.757167 3.419871 5.739145 4.211439 1.346150 22 C 1.711180 6.008715 10.135843 5.033725 5.794934 23 C 7.475260 3.595806 1.343376 4.997567 4.862445 24 C 3.976804 7.674501 11.128808 5.174569 6.767258 25 C 6.930467 5.044922 6.174747 4.067744 2.089380 26 C 4.690513 8.734372 12.417892 6.498181 7.803574 27 C 4.984716 8.150363 11.101649 4.994562 7.026858 28 C 6.065354 10.023701 13.531661 7.451525 8.891680 29 C 6.297663 9.517515 12.329354 6.177893 8.215917 30 C 6.765548 10.385266 13.500272 7.321329 9.084761 31 C 8.184817 11.777803 14.762252 8.558254 10.353914 32 H 2.794457 2.391429 6.094875 3.302410 4.045289 33 H 3.173767 3.894177 7.419376 2.541023 2.078590 34 H 3.150352 2.314776 6.438454 3.353317 2.058403 35 H 4.440604 4.971701 6.907724 2.512778 5.195206 36 H 4.848530 3.934895 5.436370 3.115304 5.126565 37 H 3.967689 4.666844 7.072933 3.836683 5.918727 38 H 5.099150 4.558371 6.332975 0.973958 2.529872 39 H 6.393409 4.494754 4.500948 2.336728 3.887308 40 H 6.946964 2.579318 2.610702 5.840220 5.013217 41 H 8.314939 5.198364 2.598602 4.765846 5.410024 42 H 5.626409 2.980456 5.769921 4.857109 2.131070 43 H 2.445183 6.811392 11.093024 6.062519 6.581916 44 H 7.884912 6.047468 6.602609 4.671983 3.130352 45 H 4.408258 8.668194 12.631641 6.939826 7.919003 46 H 4.924716 7.562140 10.197478 4.144758 6.472059 47 H 6.760035 10.863010 14.514423 8.464935 9.740344 48 H 7.127070 10.023309 12.471243 6.393031 8.623765 6 7 8 9 10 6 N 0.000000 7 N 5.281407 0.000000 8 N 7.120093 2.269749 0.000000 9 N 7.619314 11.138459 13.277833 0.000000 10 C 3.257536 2.980762 4.403087 10.463544 0.000000 11 C 2.488799 4.477173 5.835819 10.054790 1.558384 12 C 3.653382 2.430898 3.608182 10.591619 1.546008 13 C 4.679446 3.326137 4.135776 11.880537 1.529559 14 C 2.974282 5.404763 6.877875 10.037177 2.541301 15 C 1.300640 4.945464 6.487162 8.877486 2.538877 16 C 5.547359 4.132004 4.248102 12.988151 2.567040 17 C 5.483210 3.633816 4.477480 12.252060 2.547942 18 C 1.377583 6.117028 7.899813 6.863999 4.426532 19 C 6.871613 5.019120 4.693235 14.275537 3.859042 20 C 6.818174 4.605448 4.903262 13.596096 3.841077 21 C 6.170356 2.211209 1.324603 12.715328 3.514158 22 C 2.318326 6.445400 7.929450 7.767137 4.746968 23 C 7.395005 5.193451 4.985101 14.527559 4.325664 24 C 2.451752 6.935263 8.882064 5.400094 5.563818 25 C 6.592559 1.328105 1.355329 12.329992 4.068559 26 C 3.741785 8.016219 9.877339 4.835672 6.812882 27 C 2.835097 6.949619 9.070432 4.837099 5.704583 28 C 4.877794 8.955405 10.908297 3.515209 7.937947 29 C 4.219614 8.010665 10.180642 3.515459 7.005713 30 C 5.077656 8.960620 11.055758 2.593070 8.030557 31 C 6.468243 10.132245 12.257808 1.169229 9.355870 32 H 3.323991 4.945591 5.915924 10.937038 2.137798 33 H 3.102185 2.718882 4.223820 9.635727 2.160619 34 H 4.053944 3.308659 3.924069 11.180687 2.202589 35 H 2.746784 5.340853 7.080416 9.262955 2.814035 36 H 4.021133 5.495528 6.757168 11.006986 2.758865 37 H 3.182331 6.415161 7.839118 10.013913 3.494533 38 H 3.846701 2.038400 4.128539 9.888529 1.933249 39 H 5.240121 3.566548 4.846469 11.540969 2.713567 40 H 7.613498 5.828088 5.188164 15.120998 4.720640 41 H 7.549716 5.206282 5.532327 13.992891 4.712997 42 H 6.470895 3.238567 2.155296 13.265257 3.898813 43 H 3.361263 7.263504 8.648038 7.727056 5.754167 44 H 7.322721 2.102299 2.147864 12.593447 4.909526 45 H 4.100229 8.287255 9.981072 5.639189 7.053130 46 H 2.456994 6.323011 8.486788 5.656669 4.977602 47 H 5.844190 9.841760 11.728160 3.495797 8.894656 48 H 4.851664 8.272258 10.503810 3.496018 7.376373 11 12 13 14 15 11 C 0.000000 12 C 2.545508 0.000000 13 C 2.524532 2.527909 0.000000 14 C 1.524843 3.896587 3.050321 0.000000 15 C 1.501249 2.896429 3.861927 2.486914 0.000000 16 C 3.177230 3.077178 1.394932 3.830179 4.501161 17 C 3.557244 3.650658 1.396533 3.586790 4.892722 18 C 3.667234 4.457071 5.895056 4.264601 2.218480 19 C 4.456247 4.381404 2.452072 4.849872 5.839901 20 C 4.736902 4.808609 2.440885 4.649897 6.152281 21 C 4.798659 2.532463 3.408624 5.985162 5.405564 22 C 3.907671 4.479143 6.147663 4.791586 2.435608 23 C 5.076068 5.077126 2.796167 5.167770 6.525831 24 C 4.930724 5.630768 7.047407 5.291649 3.579325 25 C 5.597776 3.471969 4.016167 6.503882 6.179740 26 C 6.159254 6.693619 8.314928 6.601969 4.721996 27 C 5.222324 6.014007 7.118791 5.284827 4.128850 28 C 7.353885 7.866606 9.437352 7.662125 5.971806 29 C 6.585790 7.295076 8.397861 6.555940 5.513162 30 C 7.546124 8.139477 9.483164 7.650629 6.311692 31 C 8.917678 9.476627 10.788372 8.946925 7.718319 32 H 1.096197 2.804636 2.641613 2.152530 2.110402 33 H 2.852380 1.093850 3.456301 4.182229 2.640182 34 H 2.732372 1.090811 2.896498 4.204927 3.046647 35 H 2.160541 4.176999 3.506553 1.090882 2.744980 36 H 2.167901 4.229194 2.675263 1.093011 3.440985 37 H 2.163638 4.700734 4.001716 1.092189 2.729055 38 H 3.221448 2.431850 2.694567 3.764668 3.741824 39 H 3.736358 3.895836 2.130657 3.582123 4.905257 40 H 5.174761 5.057143 3.427885 5.640094 6.491663 41 H 5.616189 5.722189 3.426217 5.348632 7.003974 42 H 4.940610 2.866588 3.711927 6.206189 5.545167 43 H 4.943421 5.329930 7.140881 5.843695 3.496362 44 H 6.457985 4.455162 4.810572 7.233322 7.035292 45 H 6.337994 6.774498 8.544168 6.940560 4.843668 46 H 4.574716 5.497904 6.309935 4.479804 3.727942 47 H 8.292121 8.726336 10.404543 8.655659 6.866712 48 H 7.055174 7.796212 8.682070 6.858179 6.149292 16 17 18 19 20 16 C 0.000000 17 C 2.370986 0.000000 18 C 6.653547 6.784522 0.000000 19 C 1.384941 2.785438 8.011838 0.000000 20 C 2.757355 1.391031 8.124152 2.426984 0.000000 21 C 3.398979 4.137414 6.916175 4.113946 4.752787 22 C 6.644879 7.237830 1.376666 8.005583 8.516337 23 C 2.366561 2.386111 8.639258 1.387497 1.386638 24 C 7.938094 7.778048 1.464033 9.284350 9.146050 25 C 4.559097 4.135190 7.412937 5.149571 4.766445 26 C 9.126223 9.113400 2.503727 10.491829 10.482517 27 C 8.184842 7.611100 2.481527 9.472853 8.971074 28 C 10.336602 10.125148 3.772745 11.691808 11.503378 29 C 9.512340 8.790901 3.758604 10.782958 10.138626 30 C 10.519452 9.989478 4.270947 11.833671 11.356241 31 C 11.868455 11.214186 5.694776 13.167356 12.569375 32 H 2.771162 3.853000 4.307911 4.000492 4.826214 33 H 4.134469 4.467611 3.690879 5.458563 5.720247 34 H 2.955013 4.203541 4.712556 4.241340 5.206867 35 H 4.546876 3.777907 4.078769 5.564078 4.935770 36 H 3.361316 2.959111 5.332053 4.143893 3.808250 37 H 4.564004 4.591704 4.284043 5.527171 5.545787 38 H 3.974375 2.859222 4.933519 5.022422 4.171027 39 H 3.352064 1.084808 6.557611 3.870197 2.149287 40 H 2.153712 3.868144 8.677194 1.082759 3.412444 41 H 3.840927 2.165510 8.882925 3.401663 1.083671 42 H 3.306519 4.630596 7.149565 3.953270 5.133189 43 H 7.557116 8.269230 2.221057 8.909598 9.536358 44 H 5.439459 4.663770 8.149119 5.904490 5.178388 45 H 9.214730 9.472073 2.733760 10.588897 10.821027 46 H 7.451002 6.684338 2.672437 8.687898 8.024618 47 H 11.252735 11.140564 4.648505 12.619408 12.520008 48 H 9.879919 8.908159 4.628400 11.091848 10.216333 21 22 23 24 25 21 C 0.000000 22 C 6.821158 0.000000 23 C 4.720048 8.826937 0.000000 24 C 8.017511 2.532736 9.798620 0.000000 25 C 2.086820 7.662168 5.218755 8.238255 0.000000 26 C 8.996634 3.012270 11.083279 1.404251 9.281880 27 C 8.347033 3.777604 9.794012 1.403804 8.253425 28 C 10.117171 4.394980 12.199235 2.426161 10.207607 29 C 9.542221 4.954400 11.035751 2.426138 9.278323 30 C 10.373877 5.211783 12.186832 2.807025 10.213682 31 C 11.646318 6.611256 13.460704 4.230865 11.351229 32 H 4.769764 4.222144 4.858872 5.680424 5.926481 33 H 3.262341 3.773913 6.108291 4.759449 3.893310 34 H 2.650644 4.421485 5.194604 6.021572 4.134584 35 H 6.310713 4.895202 5.696518 4.858949 6.502244 36 H 5.954480 5.809891 4.303468 6.359329 6.445338 37 H 6.867451 4.715396 5.935070 5.293260 7.529222 38 H 3.743804 5.586656 5.067703 5.676523 3.230925 39 H 4.623441 7.201330 3.374215 7.383812 4.200293 40 H 4.578043 8.524388 2.162626 10.011102 5.856969 41 H 5.579798 9.381933 2.144441 9.806826 5.265476 42 H 1.081476 6.859624 4.819366 8.359918 3.147991 43 H 7.532896 1.080753 9.794317 2.938757 8.436389 44 H 3.131232 8.506803 5.761821 8.849118 1.080973 45 H 9.023013 2.705196 11.301247 2.163849 9.517820 46 H 7.809223 4.048870 8.909905 2.147324 7.626484 47 H 10.924756 5.052549 13.178397 3.409862 11.067390 48 H 9.965006 5.899692 11.213023 3.410055 9.506200 26 27 28 29 30 26 C 0.000000 27 C 2.414519 0.000000 28 C 1.383450 2.788907 0.000000 29 C 2.788082 1.384671 2.427016 0.000000 30 C 2.413571 2.414047 1.404634 1.403409 0.000000 31 C 3.715027 3.716275 2.451429 2.451444 1.423840 32 H 6.801228 6.137431 8.068551 7.515483 8.390003 33 H 5.755539 5.197179 6.896687 6.436652 7.200961 34 H 6.978434 6.601405 8.239412 7.922031 8.666393 35 H 6.231630 4.593077 7.159436 5.782433 6.975277 36 H 7.683075 6.283313 8.729468 7.520931 8.666764 37 H 6.513190 5.385261 7.577324 6.628301 7.635493 38 H 6.939963 5.466530 7.838714 6.563765 7.681846 39 H 8.748238 7.042116 9.653895 8.132168 9.387431 40 H 11.161647 10.303046 12.408550 11.639249 12.636833 41 H 11.170456 9.498008 12.117468 10.588018 11.860281 42 H 9.279938 8.832651 10.476207 10.081204 10.850746 43 H 2.896150 4.318036 4.229461 5.310873 5.282843 44 H 9.893511 8.731413 10.720997 9.654186 10.618000 45 H 1.085702 3.404016 2.131359 3.873735 3.391693 46 H 3.393537 1.084517 3.873345 2.147117 3.400646 47 H 2.146677 3.873742 1.084848 3.409254 2.158851 48 H 3.873058 2.147921 3.409300 1.084992 2.157417 31 32 33 34 35 31 C 0.000000 32 H 9.785604 0.000000 33 H 8.526290 3.316968 0.000000 34 H 10.041991 2.568155 1.776957 0.000000 35 H 8.209063 3.060619 4.276044 4.710650 0.000000 36 H 9.936316 2.498512 4.737872 4.517870 1.773458 37 H 8.926772 2.489205 4.909543 4.843224 1.770698 38 H 8.867673 4.030510 2.555619 3.492309 3.458373 39 H 10.545507 4.301582 4.499793 4.655174 3.448677 40 H 13.996006 4.535820 6.139647 4.711785 6.449245 41 H 13.010649 5.800755 6.569108 6.210167 5.486099 42 H 12.167400 4.674085 3.657288 2.545286 6.692685 43 H 6.610876 5.159367 4.581185 5.175350 5.960823 44 H 11.672772 6.868561 4.781365 5.186590 7.116533 45 H 4.580731 6.829294 5.850909 6.898913 6.728321 46 H 4.595662 5.572037 4.805570 6.176796 3.675322 47 H 2.673273 8.946390 7.734018 9.034326 8.198567 48 H 2.673129 8.047234 6.995405 8.516035 5.968048 36 37 38 39 40 36 H 0.000000 37 H 1.771446 0.000000 38 H 3.962547 4.801410 0.000000 39 H 3.101155 4.636032 2.387452 0.000000 40 H 4.961348 6.194504 5.998512 4.952872 0.000000 41 H 4.470698 6.237814 4.724220 2.500982 4.299543 42 H 6.164595 6.979728 4.553593 5.280129 4.179850 43 H 6.857331 5.699015 6.558233 8.252531 9.362555 44 H 7.136546 8.290989 3.753102 4.568864 6.640368 45 H 8.022690 6.794905 7.382568 9.218620 11.172085 46 H 5.412985 4.696360 4.662115 6.062838 9.567230 47 H 9.733000 8.526980 8.829375 10.695576 13.299227 48 H 7.740119 6.986361 6.737352 8.148494 12.002741 41 42 43 44 45 41 H 0.000000 42 H 6.049077 0.000000 43 H 10.420875 7.505609 0.000000 44 H 5.475762 4.164241 9.282997 0.000000 45 H 11.583348 9.192257 2.218652 10.203827 0.000000 46 H 8.502384 8.346548 4.797466 8.079618 4.296670 47 H 13.156918 11.242213 4.674115 11.586442 2.455959 48 H 10.560371 10.582256 6.336108 9.782121 4.958689 46 47 48 46 H 0.000000 47 H 4.958191 0.000000 48 H 2.480837 4.304100 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935430 0.0606473 0.0594610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.5445896817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= 0.000011 -0.000297 0.000028 Rot= 1.000000 -0.000020 -0.000003 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40870443. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2454 742. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3116 593. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599407 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000035116 -0.000026758 0.000065736 2 9 0.000001053 0.000015916 0.000011754 3 9 0.000012356 0.000002138 -0.000007855 4 8 -0.000053259 -0.000058092 0.000019774 5 7 0.000003689 -0.000033230 0.000000279 6 7 -0.000011728 0.000009305 -0.000013132 7 7 0.000008353 0.000041912 0.000026486 8 7 -0.000028549 0.000009302 0.000033689 9 7 0.000040761 0.000010492 -0.000006540 10 6 0.000007520 0.000035937 -0.000055252 11 6 0.000003990 -0.000038695 0.000067129 12 6 -0.000018934 -0.000015237 -0.000029284 13 6 0.000036635 -0.000016462 0.000043942 14 6 -0.000001434 0.000025397 0.000005659 15 6 -0.000006722 0.000008456 -0.000095510 16 6 0.000009675 0.000016653 -0.000029897 17 6 -0.000023281 0.000015932 -0.000027226 18 6 0.000040413 -0.000002336 0.000009556 19 6 -0.000007038 -0.000009903 -0.000000721 20 6 0.000041780 0.000021726 -0.000007406 21 6 -0.000042108 0.000005836 -0.000024696 22 6 -0.000035445 -0.000001391 -0.000016182 23 6 -0.000030848 -0.000005921 0.000024652 24 6 -0.000025440 -0.000004811 -0.000002205 25 6 0.000019223 -0.000035870 -0.000005316 26 6 -0.000015321 -0.000000822 0.000027384 27 6 0.000004619 -0.000013068 0.000025730 28 6 0.000044294 0.000004021 0.000000752 29 6 -0.000000632 0.000008158 -0.000042845 30 6 0.000008306 0.000000257 0.000020955 31 6 -0.000058714 -0.000008451 0.000012298 32 1 0.000031186 0.000012622 -0.000031893 33 1 0.000000711 0.000004687 0.000002779 34 1 -0.000009813 -0.000014735 -0.000002014 35 1 0.000002496 -0.000001631 -0.000010925 36 1 -0.000002662 0.000003882 -0.000007181 37 1 -0.000001423 0.000000464 -0.000001365 38 1 0.000032204 0.000021472 0.000019707 39 1 -0.000007746 -0.000001301 -0.000006020 40 1 0.000000066 -0.000001190 -0.000004503 41 1 -0.000002426 0.000004397 -0.000002116 42 1 0.000015631 0.000020269 0.000009047 43 1 -0.000010089 -0.000013662 -0.000000286 44 1 0.000001892 -0.000006724 0.000009752 45 1 0.000002634 0.000007936 -0.000013935 46 1 -0.000000247 0.000003013 -0.000003777 47 1 -0.000010774 -0.000002966 -0.000001995 48 1 0.000000029 0.000003076 0.000013014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095510 RMS 0.000023267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058153 RMS 0.000014128 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.50D-07 DEPred=-4.18D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 8.23D-03 DXMaxT set to 3.89D-01 ITU= 0 0 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00158 0.00354 0.00455 0.00685 0.00795 Eigenvalues --- 0.00979 0.01075 0.01293 0.01504 0.01635 Eigenvalues --- 0.01729 0.01759 0.01777 0.01801 0.01978 Eigenvalues --- 0.02035 0.02044 0.02118 0.02125 0.02137 Eigenvalues --- 0.02163 0.02171 0.02172 0.02191 0.02208 Eigenvalues --- 0.02213 0.02233 0.02237 0.02257 0.02262 Eigenvalues --- 0.02272 0.02342 0.02454 0.02483 0.02635 Eigenvalues --- 0.02674 0.03135 0.03907 0.04912 0.05003 Eigenvalues --- 0.05413 0.05640 0.05689 0.05812 0.06032 Eigenvalues --- 0.06634 0.07512 0.07787 0.09277 0.12952 Eigenvalues --- 0.14859 0.15971 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16016 0.16025 0.16079 0.16189 0.16928 Eigenvalues --- 0.17665 0.19062 0.20858 0.21924 0.22267 Eigenvalues --- 0.22492 0.22860 0.23187 0.23631 0.23963 Eigenvalues --- 0.24168 0.24608 0.24869 0.24955 0.24999 Eigenvalues --- 0.25005 0.25257 0.25382 0.25988 0.26687 Eigenvalues --- 0.27490 0.28248 0.28650 0.29537 0.29911 Eigenvalues --- 0.31000 0.32422 0.33074 0.33796 0.34340 Eigenvalues --- 0.34485 0.34532 0.34584 0.34824 0.35226 Eigenvalues --- 0.35339 0.35377 0.35406 0.35503 0.35571 Eigenvalues --- 0.35668 0.35818 0.35902 0.35995 0.36391 Eigenvalues --- 0.37435 0.40052 0.41426 0.41866 0.42221 Eigenvalues --- 0.42991 0.43489 0.44433 0.45171 0.46123 Eigenvalues --- 0.46718 0.46925 0.47025 0.47135 0.47539 Eigenvalues --- 0.47566 0.48113 0.48891 0.50575 0.52068 Eigenvalues --- 0.52229 0.53038 0.54392 0.55724 0.59017 Eigenvalues --- 0.60938 0.64210 1.22363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.01900645D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46296 0.28795 -0.36785 -0.66150 0.14314 RFO-DIIS coefs: 0.09550 0.00037 0.04269 -0.01635 0.01308 Iteration 1 RMS(Cart)= 0.00304804 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000696 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 3.31931 0.00006 0.00023 -0.00004 0.00018 3.31950 R2 3.23366 -0.00003 0.00010 -0.00015 -0.00004 3.23362 R3 2.56586 0.00001 0.00014 -0.00008 0.00006 2.56593 R4 2.53861 -0.00001 -0.00027 0.00016 -0.00011 2.53850 R5 2.66711 -0.00005 -0.00010 0.00002 -0.00008 2.66703 R6 1.84051 0.00001 -0.00002 0.00001 -0.00000 1.84051 R7 2.57172 -0.00001 -0.00001 -0.00002 -0.00002 2.57169 R8 2.73713 0.00002 -0.00018 0.00011 -0.00007 2.73706 R9 2.54386 0.00004 0.00026 -0.00011 0.00015 2.54401 R10 2.45785 0.00001 -0.00010 0.00009 -0.00001 2.45785 R11 2.60325 0.00003 0.00004 0.00001 0.00004 2.60329 R12 2.50975 -0.00002 0.00006 -0.00005 0.00000 2.50976 R13 2.50314 -0.00001 -0.00016 0.00010 -0.00006 2.50308 R14 2.56120 0.00002 -0.00002 0.00004 0.00002 2.56122 R15 2.20952 0.00004 0.00000 0.00003 0.00003 2.20955 R16 2.94492 0.00003 0.00035 -0.00020 0.00015 2.94507 R17 2.92153 -0.00002 0.00012 -0.00010 0.00002 2.92155 R18 2.89045 -0.00003 0.00025 -0.00032 -0.00008 2.89037 R19 2.88154 -0.00002 0.00006 -0.00009 -0.00002 2.88151 R20 2.83695 -0.00001 0.00005 -0.00005 0.00000 2.83695 R21 2.07151 -0.00004 -0.00004 -0.00002 -0.00006 2.07145 R22 2.06708 0.00000 -0.00001 0.00001 0.00000 2.06708 R23 2.06133 0.00001 -0.00003 0.00001 -0.00003 2.06131 R24 2.63604 -0.00002 -0.00002 -0.00003 -0.00005 2.63599 R25 2.63907 0.00003 0.00018 -0.00009 0.00009 2.63916 R26 2.06147 0.00000 0.00004 -0.00001 0.00003 2.06150 R27 2.06549 0.00000 -0.00008 0.00005 -0.00003 2.06546 R28 2.06394 0.00000 -0.00005 0.00003 -0.00002 2.06392 R29 2.61716 0.00001 -0.00012 0.00008 -0.00004 2.61712 R30 2.62867 -0.00002 -0.00008 0.00002 -0.00006 2.62861 R31 2.04999 -0.00000 -0.00002 0.00002 0.00000 2.04999 R32 2.60152 -0.00000 -0.00005 0.00003 -0.00001 2.60151 R33 2.76662 -0.00001 0.00009 -0.00009 0.00001 2.76663 R34 2.62199 -0.00001 0.00012 -0.00007 0.00004 2.62203 R35 2.04612 -0.00000 0.00003 -0.00002 0.00001 2.04613 R36 2.62037 0.00003 0.00007 0.00000 0.00007 2.62044 R37 2.04784 0.00000 0.00005 -0.00003 0.00002 2.04786 R38 2.04369 -0.00001 -0.00003 -0.00000 -0.00004 2.04366 R39 2.04233 -0.00001 0.00001 -0.00003 -0.00001 2.04231 R40 2.65365 0.00001 0.00003 0.00001 0.00004 2.65369 R41 2.65280 -0.00001 0.00022 -0.00016 0.00006 2.65286 R42 2.04274 -0.00001 -0.00003 0.00000 -0.00002 2.04272 R43 2.61434 0.00002 -0.00009 0.00009 0.00000 2.61435 R44 2.05168 -0.00002 -0.00002 -0.00003 -0.00005 2.05163 R45 2.61665 0.00001 -0.00013 0.00010 -0.00003 2.61662 R46 2.04944 0.00000 -0.00006 0.00005 -0.00002 2.04942 R47 2.65437 -0.00000 0.00011 -0.00007 0.00004 2.65441 R48 2.05007 -0.00001 0.00003 -0.00004 -0.00002 2.05005 R49 2.65206 0.00001 0.00005 -0.00001 0.00004 2.65210 R50 2.05034 -0.00001 0.00005 -0.00006 -0.00001 2.05033 R51 2.69067 -0.00002 -0.00010 0.00003 -0.00007 2.69060 A1 1.55728 -0.00001 -0.00002 -0.00002 -0.00004 1.55724 A2 1.86487 0.00001 0.00005 -0.00000 0.00005 1.86492 A3 2.09093 -0.00001 -0.00009 -0.00001 -0.00009 2.09083 A4 1.91179 -0.00002 -0.00002 -0.00001 -0.00003 1.91175 A5 2.26782 0.00002 -0.00000 0.00004 0.00004 2.26786 A6 1.95172 -0.00001 0.00011 -0.00011 0.00000 1.95172 A7 1.77969 0.00000 -0.00003 0.00002 -0.00002 1.77967 A8 1.78503 -0.00002 0.00006 -0.00010 -0.00004 1.78499 A9 1.86446 -0.00004 -0.00010 0.00007 -0.00004 1.86442 A10 1.89832 0.00003 -0.00036 0.00037 0.00001 1.89834 A11 1.93350 0.00001 0.00016 -0.00017 -0.00001 1.93349 A12 1.92271 0.00002 -0.00004 0.00003 -0.00001 1.92270 A13 1.91421 0.00003 -0.00007 0.00005 -0.00002 1.91418 A14 1.92957 -0.00006 0.00039 -0.00033 0.00006 1.92963 A15 1.93762 -0.00002 0.00015 -0.00015 0.00000 1.93762 A16 1.95726 0.00001 -0.00005 0.00003 -0.00002 1.95724 A17 1.84951 0.00001 -0.00022 0.00015 -0.00007 1.84944 A18 1.92917 0.00000 -0.00024 0.00014 -0.00009 1.92907 A19 1.90817 0.00000 0.00029 -0.00017 0.00013 1.90830 A20 1.87900 -0.00001 0.00008 -0.00001 0.00007 1.87906 A21 1.93296 0.00001 -0.00004 -0.00004 -0.00008 1.93288 A22 1.90056 -0.00000 -0.00014 0.00012 -0.00002 1.90054 A23 1.87590 -0.00000 0.00028 -0.00019 0.00008 1.87598 A24 1.89631 0.00001 -0.00053 0.00033 -0.00019 1.89612 A25 1.95730 -0.00002 0.00049 -0.00028 0.00020 1.95751 A26 1.89987 0.00001 -0.00007 0.00007 0.00001 1.89988 A27 2.14123 -0.00002 0.00010 -0.00011 -0.00002 2.14121 A28 2.11235 0.00003 -0.00002 0.00004 0.00002 2.11237 A29 2.02958 -0.00000 -0.00008 0.00007 -0.00000 2.02958 A30 1.92464 0.00001 -0.00015 0.00016 0.00000 1.92464 A31 1.93263 -0.00000 0.00008 -0.00005 0.00004 1.93267 A32 1.92757 -0.00001 -0.00005 -0.00002 -0.00007 1.92750 A33 1.89535 -0.00000 0.00011 -0.00007 0.00004 1.89540 A34 1.89207 -0.00000 -0.00001 -0.00001 -0.00002 1.89205 A35 1.89054 0.00000 0.00003 -0.00002 0.00001 1.89055 A36 1.98677 -0.00000 -0.00009 0.00007 -0.00002 1.98675 A37 2.11199 -0.00003 0.00027 -0.00021 0.00005 2.11205 A38 2.18441 0.00003 -0.00018 0.00015 -0.00003 2.18438 A39 2.07746 -0.00001 -0.00001 -0.00004 -0.00005 2.07741 A40 2.04514 -0.00000 -0.00007 0.00007 0.00000 2.04514 A41 2.16051 0.00001 0.00008 -0.00003 0.00005 2.16057 A42 2.13349 -0.00001 0.00001 -0.00004 -0.00004 2.13345 A43 2.05580 0.00001 -0.00020 0.00017 -0.00003 2.05577 A44 2.09388 -0.00001 0.00019 -0.00013 0.00006 2.09395 A45 2.00095 -0.00000 -0.00002 0.00001 -0.00001 2.00094 A46 2.08103 0.00000 0.00015 -0.00009 0.00006 2.08109 A47 2.20120 0.00000 -0.00013 0.00008 -0.00005 2.20116 A48 2.04572 -0.00001 0.00003 -0.00005 -0.00002 2.04570 A49 2.11317 0.00000 0.00007 -0.00002 0.00005 2.11322 A50 2.12429 0.00000 -0.00010 0.00007 -0.00003 2.12426 A51 2.06676 0.00001 0.00005 -0.00001 0.00004 2.06680 A52 2.12247 -0.00000 0.00006 -0.00005 0.00001 2.12249 A53 2.09396 -0.00001 -0.00011 0.00006 -0.00005 2.09390 A54 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0.00040 0.00033 -2.96052 D43 1.23560 -0.00001 0.00045 0.00007 0.00052 1.23612 D44 -0.86529 -0.00001 0.00058 -0.00006 0.00052 -0.86477 D45 -0.84229 0.00001 0.00006 0.00027 0.00033 -0.84196 D46 -2.92903 0.00000 0.00059 -0.00006 0.00053 -2.92850 D47 1.25327 0.00000 0.00072 -0.00020 0.00052 1.25379 D48 -3.05138 0.00001 -0.00031 0.00038 0.00007 -3.05131 D49 0.08147 -0.00000 0.00025 -0.00010 0.00015 0.08162 D50 1.17794 0.00003 -0.00023 0.00037 0.00014 1.17808 D51 -1.97239 0.00002 0.00032 -0.00011 0.00022 -1.97218 D52 -0.94563 0.00002 -0.00039 0.00051 0.00012 -0.94551 D53 2.18722 0.00001 0.00016 0.00003 0.00020 2.18742 D54 1.11715 0.00000 -0.00025 0.00007 -0.00019 1.11697 D55 -0.98106 0.00000 -0.00034 0.00008 -0.00026 -0.98132 D56 -3.07517 0.00000 -0.00040 0.00014 -0.00025 -3.07542 D57 -1.06633 -0.00000 -0.00012 0.00003 -0.00009 -1.06643 D58 3.11864 -0.00000 -0.00021 0.00003 -0.00017 3.11847 D59 1.02453 0.00000 -0.00026 0.00010 -0.00016 1.02437 D60 -3.13170 0.00000 -0.00025 0.00006 -0.00020 -3.13190 D61 1.05327 0.00000 -0.00034 0.00006 -0.00027 1.05300 D62 -1.04084 0.00000 -0.00040 0.00013 -0.00026 -1.04111 D63 1.77973 0.00002 -0.00097 0.00043 -0.00054 1.77919 D64 -1.35593 0.00002 -0.00118 0.00056 -0.00063 -1.35655 D65 -2.33116 -0.00000 -0.00099 0.00037 -0.00062 -2.33177 D66 0.81637 -0.00000 -0.00120 0.00050 -0.00071 0.81567 D67 -0.24807 0.00000 -0.00072 0.00024 -0.00048 -0.24854 D68 2.89947 0.00000 -0.00094 0.00037 -0.00057 2.89890 D69 0.00095 0.00001 0.00064 -0.00041 0.00023 0.00118 D70 3.12946 -0.00000 0.00052 -0.00028 0.00025 3.12971 D71 -3.13229 0.00002 0.00011 0.00005 0.00016 -3.13213 D72 -0.00378 0.00001 -0.00001 0.00018 0.00017 -0.00361 D73 -3.13240 0.00000 -0.00064 0.00047 -0.00017 -3.13257 D74 0.01555 0.00001 -0.00061 0.00040 -0.00022 0.01533 D75 0.00099 -0.00001 -0.00012 0.00002 -0.00010 0.00089 D76 -3.13425 -0.00000 -0.00009 -0.00005 -0.00015 -3.13439 D77 3.13283 -0.00001 0.00001 -0.00010 -0.00008 3.13275 D78 -0.00659 -0.00001 0.00000 -0.00002 -0.00002 -0.00662 D79 0.00410 -0.00000 0.00013 -0.00023 -0.00010 0.00400 D80 -3.13533 -0.00000 0.00012 -0.00015 -0.00004 -3.13536 D81 0.00124 0.00000 0.00011 -0.00015 -0.00004 0.00120 D82 -3.14058 0.00000 0.00014 -0.00007 0.00007 -3.14051 D83 3.13634 -0.00000 0.00008 -0.00008 0.00001 3.13635 D84 -0.00547 -0.00000 0.00011 0.00000 0.00011 -0.00536 D85 0.00484 0.00001 -0.00002 0.00006 0.00005 0.00488 D86 3.13718 -0.00000 -0.00078 0.00006 -0.00072 3.13646 D87 -3.13440 0.00000 0.00008 0.00007 0.00015 -3.13425 D88 -0.00206 -0.00001 -0.00068 0.00006 -0.00062 -0.00267 D89 -3.11409 -0.00002 -0.00442 -0.00039 -0.00480 -3.11889 D90 0.02716 -0.00002 -0.00438 -0.00041 -0.00479 0.02237 D91 0.02505 -0.00002 -0.00452 -0.00039 -0.00491 0.02013 D92 -3.11689 -0.00002 -0.00449 -0.00041 -0.00490 -3.12179 D93 3.14106 -0.00000 -0.00007 0.00001 -0.00006 3.14100 D94 -0.00161 -0.00000 -0.00014 0.00008 -0.00006 -0.00167 D95 -0.00272 -0.00000 -0.00006 -0.00006 -0.00012 -0.00284 D96 3.13780 -0.00001 -0.00013 0.00001 -0.00012 3.13768 D97 3.13958 0.00000 -0.00005 0.00017 0.00012 3.13970 D98 -0.00093 0.00000 0.00002 0.00010 0.00012 -0.00080 D99 -0.00179 0.00000 -0.00008 0.00009 0.00002 -0.00178 D100 3.14088 0.00000 -0.00000 0.00002 0.00002 3.14090 D101 3.14147 -0.00000 -0.00022 -0.00002 -0.00024 3.14123 D102 0.00228 -0.00000 -0.00064 -0.00005 -0.00069 0.00159 D103 0.00021 -0.00000 -0.00025 -0.00000 -0.00026 -0.00004 D104 -3.13898 -0.00000 -0.00067 -0.00003 -0.00070 -3.13968 D105 -3.14100 0.00000 0.00020 0.00001 0.00021 -3.14079 D106 0.00142 0.00000 0.00015 0.00000 0.00016 0.00158 D107 0.00027 0.00000 0.00023 -0.00001 0.00022 0.00049 D108 -3.14050 0.00000 0.00019 -0.00002 0.00017 -3.14033 D109 -0.00058 0.00000 0.00011 0.00001 0.00011 -0.00047 D110 -3.14082 -0.00000 -0.00008 -0.00001 -0.00009 -3.14091 D111 3.13865 0.00000 0.00052 0.00003 0.00055 3.13920 D112 -0.00160 0.00000 0.00034 0.00002 0.00035 -0.00124 D113 -0.00037 -0.00000 -0.00006 0.00001 -0.00005 -0.00041 D114 3.14144 -0.00000 -0.00010 0.00002 -0.00008 3.14136 D115 3.14039 0.00000 -0.00001 0.00002 0.00001 3.14039 D116 -0.00099 0.00000 -0.00006 0.00003 -0.00003 -0.00102 D117 0.00047 0.00000 0.00007 -0.00000 0.00007 0.00054 D118 -3.14055 -0.00000 -0.00001 -0.00001 -0.00002 -3.14057 D119 3.14072 0.00000 0.00025 0.00001 0.00027 3.14099 D120 -0.00030 0.00000 0.00017 0.00001 0.00017 -0.00013 D121 0.00000 -0.00000 -0.00010 -0.00001 -0.00010 -0.00010 D122 3.14102 -0.00000 -0.00001 0.00000 -0.00001 3.14101 D123 3.14138 -0.00000 -0.00005 -0.00001 -0.00007 3.14131 D124 -0.00079 0.00000 0.00003 -0.00001 0.00003 -0.00076 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.020623 0.000006 NO RMS Displacement 0.003048 0.000004 NO Predicted change in Energy=-3.022050D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756023 -1.453209 2.593973 2 9 0 -3.560416 -1.027116 1.726718 3 9 0 -6.949005 -0.999172 -1.512025 4 8 0 -0.808578 0.390568 -1.202682 5 7 0 -2.250368 1.998975 0.858544 6 7 0 1.599180 -1.025642 0.200255 7 7 0 -2.030604 2.787688 -0.228485 8 7 0 -3.932326 3.412251 0.841735 9 7 0 8.788224 0.597076 -1.733406 10 6 0 -1.522543 -0.147126 -0.110436 11 6 0 -0.842955 -1.502692 0.249290 12 6 0 -1.420824 0.832714 1.081090 13 6 0 -2.985953 -0.387983 -0.484392 14 6 0 -0.756335 -2.412010 -0.971671 15 6 0 0.514978 -1.310394 0.859858 16 6 0 -3.939098 -0.815357 0.440072 17 6 0 -3.440003 -0.176771 -1.788105 18 6 0 2.687302 -0.895610 1.035046 19 6 0 -5.272076 -1.027433 0.129916 20 6 0 -4.767067 -0.377719 -2.153339 21 6 0 -3.390887 2.376915 1.465762 22 6 0 2.413203 -1.090373 2.370009 23 6 0 -5.661983 -0.800830 -1.182272 24 6 0 3.995493 -0.576780 0.460252 25 6 0 -3.068264 3.615346 -0.182517 26 6 0 5.142276 -0.459547 1.262206 27 6 0 4.120800 -0.381452 -0.924269 28 6 0 6.372623 -0.158194 0.705993 29 6 0 5.347017 -0.079945 -1.492380 30 6 0 6.486196 0.034552 -0.680730 31 6 0 7.750205 0.343660 -1.258611 32 1 0 -1.484360 -1.970249 1.005312 33 1 0 -0.379773 1.152718 1.182692 34 1 0 -1.742226 0.375848 2.018006 35 1 0 -0.112804 -1.965242 -1.730830 36 1 0 -1.746673 -2.573211 -1.405124 37 1 0 -0.340389 -3.383275 -0.695104 38 1 0 -1.063579 1.327935 -1.272755 39 1 0 -2.717487 0.149390 -2.528645 40 1 0 -5.976364 -1.354363 0.884548 41 1 0 -5.108194 -0.211628 -3.168430 42 1 0 -3.770402 1.878556 2.347326 43 1 0 3.086193 -1.048794 3.214620 44 1 0 -3.193171 4.397968 -0.917621 45 1 0 5.074528 -0.607272 2.335649 46 1 0 3.236393 -0.470276 -1.545633 47 1 0 7.252168 -0.070663 1.334974 48 1 0 5.433501 0.068986 -2.563612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423272 0.000000 3 F 8.742587 4.687512 0.000000 4 O 4.501342 4.261904 6.303326 0.000000 5 N 4.895679 3.409865 6.056870 2.985696 0.000000 6 N 2.573639 5.380663 8.718032 3.125889 4.939704 7 N 5.806614 4.551469 6.338647 2.861572 1.360881 8 N 6.980234 4.541970 5.839622 4.802917 2.196956 9 N 9.351264 12.926693 15.819526 9.613684 11.425150 10 C 3.769821 2.881397 5.668944 1.411333 2.464630 11 C 2.838436 3.129466 6.374920 2.386177 3.822783 12 C 3.500418 2.907517 6.375016 2.405401 1.448390 13 C 4.961192 2.372237 4.139488 2.421373 2.835865 14 C 3.990031 4.130630 6.374735 2.812568 5.003859 15 C 1.756603 4.176187 7.837967 2.983144 4.312663 16 C 5.204835 1.357829 3.592215 3.735379 3.308684 17 C 6.199882 3.618227 3.614645 2.754812 3.626823 18 C 2.543818 6.287264 9.967783 4.345441 5.726286 19 C 6.526166 2.340845 2.347096 4.869226 4.338290 20 C 7.361941 4.114920 2.357613 4.142904 4.588451 21 C 5.756699 3.418225 5.738064 4.211234 1.346231 22 C 1.711156 6.008490 10.135554 5.033605 5.794609 23 C 7.475053 3.595832 1.343318 4.997538 4.862401 24 C 3.976814 7.674535 11.128806 5.174959 6.767859 25 C 6.929958 5.043793 6.174263 4.067691 2.089358 26 C 4.690435 8.733542 12.417191 6.497002 7.801183 27 C 4.984818 8.151423 11.102595 4.997228 7.031119 28 C 6.065289 10.023082 13.531172 7.450760 8.890030 29 C 6.297726 9.518513 12.330350 6.180345 8.220037 30 C 6.765500 10.385440 13.500528 7.322083 9.086026 31 C 8.184725 11.778004 14.762595 8.559095 10.355379 32 H 2.794725 2.391639 6.094450 3.302329 4.045126 33 H 3.173736 3.894115 7.419362 2.540621 2.078545 34 H 3.149355 2.314945 6.439126 3.353319 2.058422 35 H 4.440828 4.971996 6.907591 2.512545 5.195099 36 H 4.848780 3.935545 5.436294 3.115284 5.126674 37 H 3.968035 4.667471 7.072844 3.836500 5.918653 38 H 5.098755 4.558213 6.333318 0.973957 2.530059 39 H 6.393341 4.494754 4.500939 2.336724 3.887442 40 H 6.946722 2.579369 2.610700 5.840148 5.012843 41 H 8.314798 5.198376 2.598555 4.765869 5.410218 42 H 5.625836 2.978620 5.768832 4.856858 2.131074 43 H 2.445086 6.811148 11.092738 6.062472 6.581708 44 H 7.884396 6.046398 6.602175 4.671916 3.130304 45 H 4.408154 8.666564 12.630262 6.937320 7.913815 46 H 4.924909 7.564058 10.199176 4.149754 6.479337 47 H 6.759912 10.861871 14.513471 8.463336 9.736970 48 H 7.127171 10.024915 12.472901 6.396804 8.630055 6 7 8 9 10 6 N 0.000000 7 N 5.282106 0.000000 8 N 7.120672 2.269801 0.000000 9 N 7.619358 11.140495 13.280398 0.000000 10 C 3.257833 2.980804 4.402596 10.464215 0.000000 11 C 2.488776 4.477292 5.835398 10.054836 1.558461 12 C 3.653736 2.430790 3.608177 10.592525 1.546017 13 C 4.679616 3.326119 4.134733 11.881146 1.529518 14 C 2.973866 5.404900 6.877309 10.036606 2.541358 15 C 1.300636 4.945580 6.487082 8.877503 2.538928 16 C 5.547455 4.131737 4.246651 12.988599 2.566969 17 C 5.483386 3.634121 4.476552 12.252811 2.547960 18 C 1.377604 6.117339 7.900286 6.863942 4.426641 19 C 6.871616 5.019037 4.691738 14.275960 3.858977 20 C 6.818234 4.605768 4.902156 13.596783 3.841036 21 C 6.170874 2.211239 1.324570 12.717439 3.513673 22 C 2.318331 6.445072 7.929375 7.767007 4.746833 23 C 7.395026 5.193658 4.983810 14.528124 4.325635 24 C 2.451813 6.935982 8.883029 5.400033 5.564081 25 C 6.593203 1.328107 1.355339 12.332539 4.068248 26 C 3.741889 8.013545 9.875020 4.835606 6.811870 27 C 2.835154 6.954663 9.075450 4.837052 5.706535 28 C 4.877909 8.953530 10.906810 3.515143 7.937275 29 C 4.219672 8.015613 10.185762 3.515446 7.007506 30 C 5.077703 8.962152 11.057683 2.593048 8.031073 31 C 6.468260 10.134035 12.260068 1.169245 9.356444 32 H 3.323946 4.945564 5.915285 10.936988 2.137786 33 H 3.102691 2.718417 4.224024 9.636625 2.160485 34 H 4.053812 3.308604 3.924271 11.180895 2.202733 35 H 2.746420 5.340912 7.079850 9.262494 2.813998 36 H 4.020814 5.495847 6.756568 11.006477 2.759047 37 H 3.181513 6.415243 7.838563 10.012634 3.494565 38 H 3.846995 2.038755 4.128578 9.889609 1.933245 39 H 5.240345 3.566954 4.845777 11.541847 2.713585 40 H 7.613488 5.827903 5.186572 15.121338 4.720587 41 H 7.549803 5.206797 5.531418 13.993704 4.713001 42 H 6.471221 3.238552 2.155283 13.267015 3.898315 43 H 3.361271 7.263276 8.648186 7.726902 5.754082 44 H 7.323375 2.102254 2.147864 12.596274 4.909218 45 H 4.100364 8.281512 9.975559 5.639079 7.050986 46 H 2.457035 6.331704 8.494944 5.656619 4.981133 47 H 5.844300 9.837908 11.724628 3.495755 8.893290 48 H 4.851720 8.279917 10.511543 3.496039 7.379114 11 12 13 14 15 11 C 0.000000 12 C 2.545574 0.000000 13 C 2.524541 2.527937 0.000000 14 C 1.524831 3.896615 3.050462 0.000000 15 C 1.501251 2.896410 3.861913 2.486824 0.000000 16 C 3.177251 3.077133 1.394907 3.830444 4.501120 17 C 3.557204 3.650811 1.396581 3.586771 4.892717 18 C 3.667244 4.457121 5.895100 4.264390 2.218497 19 C 4.456145 4.381440 2.452065 4.849996 5.839767 20 C 4.736755 4.808744 2.440872 4.649801 6.152174 21 C 4.798241 2.532524 3.407600 5.984626 5.405475 22 C 3.907688 4.478766 6.147507 4.791610 2.435616 23 C 5.075924 5.077273 2.796178 5.167749 6.525703 24 C 4.930760 5.631039 7.047594 5.291346 3.579365 25 C 5.597568 3.471858 4.015538 6.503599 6.179732 26 C 6.159314 6.691564 8.314075 6.602722 4.722045 27 C 5.222383 6.017081 7.120356 5.283167 4.128921 28 C 7.353967 7.865140 9.436778 7.662656 5.971871 29 C 6.585847 7.297902 8.399365 6.554432 5.513223 30 C 7.546159 8.140150 9.483602 7.650135 6.311714 31 C 8.917690 9.477403 10.788875 8.946356 7.718311 32 H 1.096165 2.804707 2.641508 2.152588 2.110430 33 H 2.852539 1.093852 3.456169 4.182148 2.640402 34 H 2.732390 1.090797 2.896946 4.205033 3.046259 35 H 2.160544 4.176885 3.506614 1.090897 2.744922 36 H 2.167903 4.229393 2.675590 1.092994 3.440917 37 H 2.163572 4.700720 4.001898 1.092180 2.728807 38 H 3.221451 2.431760 2.694702 3.764603 3.741746 39 H 3.736331 3.895953 2.130684 3.582046 4.905278 40 H 5.174692 5.057161 3.427892 5.640290 6.491538 41 H 5.616041 5.722392 3.426232 5.348468 7.003889 42 H 4.940095 2.866646 3.710955 6.205586 5.544949 43 H 4.943421 5.329656 7.140751 5.843665 3.496353 44 H 6.457785 4.455007 4.809985 7.233041 7.035283 45 H 6.338082 6.770309 8.542369 6.942219 4.843742 46 H 4.574791 5.503375 6.312733 4.476789 3.728040 47 H 8.292192 8.723609 10.403361 8.656711 6.866761 48 H 7.055246 7.800571 8.684422 6.855924 6.149366 16 17 18 19 20 16 C 0.000000 17 C 2.371004 0.000000 18 C 6.653541 6.784598 0.000000 19 C 1.384920 2.785484 8.011762 0.000000 20 C 2.757325 1.390998 8.124138 2.427018 0.000000 21 C 3.397525 4.136590 6.916597 4.112534 4.751818 22 C 6.644699 7.237720 1.376659 8.005341 8.516151 23 C 2.366546 2.386143 8.639215 1.387521 1.386675 24 C 7.938202 7.778284 1.464037 9.284397 9.146198 25 C 4.558190 4.134761 7.413347 5.148766 4.765988 26 C 9.125451 9.112621 2.503728 10.491106 10.481781 27 C 8.186064 7.612742 2.481570 9.473896 8.972447 28 C 10.336062 10.124648 3.772751 11.691298 11.502899 29 C 9.513524 8.792528 3.758627 10.784003 10.140032 30 C 10.519757 9.990013 4.270911 11.833930 11.356693 31 C 11.868810 11.214810 5.694703 13.167677 12.569926 32 H 2.771103 3.852827 4.307957 4.000251 4.825909 33 H 4.134440 4.467458 3.691124 5.458573 5.720112 34 H 2.955519 4.204083 4.712062 4.241924 5.207461 35 H 4.547040 3.777851 4.078575 5.564166 4.935677 36 H 3.361774 2.959217 5.331876 4.144182 3.808253 37 H 4.564377 4.591724 4.283551 5.527403 5.545746 38 H 3.974429 2.859565 4.933478 5.022618 4.171392 39 H 3.352066 1.084808 6.557718 3.870243 2.149297 40 H 2.153727 3.868194 8.677109 1.082763 3.412476 41 H 3.840906 2.165497 8.882950 3.401688 1.083681 42 H 3.305033 4.629830 7.149827 3.951797 5.132261 43 H 7.556939 8.269154 2.221064 8.909350 9.536195 44 H 5.438611 4.663357 8.149530 5.903740 5.177965 45 H 9.213141 9.470370 2.733780 10.587445 10.819459 46 H 7.453172 6.687241 2.672511 8.689760 8.027032 47 H 11.251660 11.139452 4.648494 12.618410 12.518971 48 H 9.881791 8.910717 4.628433 11.093539 10.218584 21 22 23 24 25 21 C 0.000000 22 C 6.821086 0.000000 23 C 4.718900 8.826730 0.000000 24 C 8.018352 2.532703 9.798720 0.000000 25 C 2.086773 7.661962 5.218189 8.239158 0.000000 26 C 8.994544 3.012144 11.082597 1.404274 9.279275 27 C 8.351424 3.777661 9.795166 1.403836 8.258766 28 C 10.115837 4.394873 12.198781 2.426181 10.205851 29 C 9.546609 4.954420 11.036934 2.426157 9.283742 30 C 10.375493 5.211692 12.187192 2.806986 10.215576 31 C 11.648188 6.611121 13.461147 4.230788 11.353466 32 H 4.769140 4.222271 4.858559 5.680460 5.926091 33 H 3.262759 3.773843 6.108284 4.759835 3.893111 34 H 2.650911 4.420554 5.195271 6.021255 4.134613 35 H 6.310179 4.895200 5.696504 4.858680 6.501921 36 H 5.953921 5.809906 4.303563 6.359075 6.445123 37 H 6.866926 4.715356 5.935126 5.292554 7.528927 38 H 3.743822 5.586229 5.068051 5.676747 3.231042 39 H 4.622837 7.201236 3.374269 7.384099 4.200025 40 H 4.576564 8.524150 2.162633 10.011123 5.856081 41 H 5.579017 9.381787 2.144449 9.807027 5.265237 42 H 1.081457 6.859449 4.818220 8.360553 3.147943 43 H 7.533031 1.080746 9.794117 2.938735 8.436355 44 H 3.131175 8.506576 5.761298 8.850059 1.080961 45 H 9.018056 2.705035 11.299818 2.163876 9.511925 46 H 7.816383 4.049001 8.911924 2.147359 7.635384 47 H 10.921647 5.052394 13.177442 3.409872 11.063488 48 H 9.971571 5.899740 11.214921 3.410079 9.514530 26 27 28 29 30 26 C 0.000000 27 C 2.414578 0.000000 28 C 1.383452 2.788962 0.000000 29 C 2.788146 1.384654 2.427104 0.000000 30 C 2.413556 2.414015 1.404653 1.403429 0.000000 31 C 3.714963 3.716202 2.451379 2.451408 1.423803 32 H 6.801509 6.137212 8.068787 7.515279 8.389977 33 H 5.753151 5.200780 6.894968 6.439844 7.201678 34 H 6.976065 6.603450 8.237558 7.923883 8.666406 35 H 6.232275 4.591550 7.159909 5.781077 6.974861 36 H 7.683739 6.281899 8.729954 7.519603 8.666331 37 H 6.514512 5.381975 7.578176 6.625271 7.634396 38 H 6.937849 5.470030 7.837163 6.567047 7.682606 39 H 8.747413 7.044003 9.653372 8.134044 9.388065 40 H 11.160981 10.303936 12.408070 11.640142 12.637032 41 H 11.169787 9.499444 12.117062 10.589520 11.860824 42 H 9.277934 8.836404 10.474889 10.084960 10.852064 43 H 2.895965 4.318120 4.229303 5.310917 5.282746 44 H 9.890742 8.737109 10.719103 9.660066 10.620060 45 H 1.085676 3.404065 2.131314 3.873774 3.391649 46 H 3.393592 1.084508 3.873391 2.147075 3.400607 47 H 2.146665 3.873789 1.084840 3.409342 2.158899 48 H 3.873118 2.147912 3.409381 1.084988 2.157451 31 32 33 34 35 31 C 0.000000 32 H 9.785536 0.000000 33 H 8.527080 3.317302 0.000000 34 H 10.042087 2.568309 1.776951 0.000000 35 H 8.208589 3.060663 4.275693 4.710572 0.000000 36 H 9.935809 2.498514 4.737906 4.518273 1.773482 37 H 8.925542 2.489322 4.909470 4.843255 1.770689 38 H 8.868584 4.030466 2.554900 3.492298 3.458152 39 H 10.546246 4.301432 4.499510 4.655583 3.448558 40 H 13.996254 4.535637 6.139721 4.712354 6.449396 41 H 13.011310 5.800435 6.568993 6.210796 5.485962 42 H 12.168940 4.673360 3.657811 2.545601 6.692097 43 H 6.610729 5.159465 4.581300 5.174468 5.960783 44 H 11.675238 6.868179 4.781022 5.186578 7.116208 45 H 4.580636 6.829825 5.846048 6.894603 6.729691 46 H 4.595582 5.571601 4.811915 6.180785 3.672375 47 H 2.673273 8.946733 7.730872 9.031336 8.199476 48 H 2.673124 8.046893 7.000245 8.519181 5.965996 36 37 38 39 40 36 H 0.000000 37 H 1.771431 0.000000 38 H 3.962711 4.801269 0.000000 39 H 3.101183 4.635967 2.387810 0.000000 40 H 4.961701 6.194837 5.998678 4.952922 0.000000 41 H 4.470587 6.237681 4.724696 2.501028 4.299557 42 H 6.163976 6.979129 4.553578 5.279558 4.178247 43 H 6.857294 5.698877 6.557895 8.252481 9.362294 44 H 7.136340 8.290695 3.753184 4.568597 6.639524 45 H 8.024156 6.798012 7.378479 9.216799 11.170768 46 H 5.410455 4.690664 4.668809 6.066217 9.568818 47 H 9.733962 8.528865 8.826549 10.694391 13.298302 48 H 7.738100 6.981922 6.742648 8.151460 12.004198 41 42 43 44 45 41 H 0.000000 42 H 6.048316 0.000000 43 H 10.420756 7.505630 0.000000 44 H 5.475566 4.164193 9.282944 0.000000 45 H 11.581850 9.187615 2.218334 10.197600 0.000000 46 H 8.504852 8.352684 4.797630 8.089097 4.296726 47 H 13.155952 11.239278 4.673881 11.582226 2.455895 48 H 10.562760 10.587903 6.336186 9.791264 4.958724 46 47 48 46 H 0.000000 47 H 4.958230 0.000000 48 H 2.480800 4.304187 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936086 0.0606368 0.0594612 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.5564590164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= -0.000034 -0.000154 0.000093 Rot= 1.000000 -0.000074 -0.000005 0.000019 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40870443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2794 2576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2269 2051. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599444 A.U. after 8 cycles NFock= 8 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 0.000015265 -0.000012348 0.000028619 2 9 -0.000004479 0.000012922 -0.000003674 3 9 -0.000025191 -0.000001369 -0.000015483 4 8 -0.000037163 -0.000031325 0.000005795 5 7 -0.000050053 -0.000008973 0.000020873 6 7 -0.000002564 0.000015175 0.000003850 7 7 -0.000011045 0.000043978 0.000026572 8 7 -0.000025398 0.000001316 0.000006457 9 7 0.000011458 0.000006393 0.000005150 10 6 0.000014583 -0.000005099 -0.000030469 11 6 0.000012661 0.000002025 0.000050489 12 6 0.000001425 -0.000012317 -0.000043180 13 6 0.000021566 -0.000014527 0.000001615 14 6 0.000004159 0.000026799 0.000007344 15 6 -0.000002270 -0.000009070 -0.000072234 16 6 0.000025833 0.000004776 0.000000592 17 6 0.000006376 0.000014584 0.000017362 18 6 0.000037097 0.000012910 0.000002488 19 6 -0.000036268 -0.000003973 -0.000026873 20 6 0.000002804 0.000007941 -0.000008569 21 6 0.000044424 -0.000004248 -0.000006266 22 6 -0.000031849 -0.000015429 -0.000008821 23 6 0.000030943 0.000003866 0.000035689 24 6 -0.000020140 -0.000005579 -0.000013499 25 6 0.000026701 -0.000019203 -0.000018578 26 6 -0.000019730 0.000001812 -0.000001926 27 6 -0.000005814 -0.000016335 0.000055752 28 6 0.000015979 0.000002981 -0.000023237 29 6 0.000015987 0.000007792 -0.000018103 30 6 -0.000000557 -0.000000270 0.000028056 31 6 -0.000001048 0.000000069 -0.000011338 32 1 0.000024317 -0.000004482 -0.000018003 33 1 -0.000002902 0.000010166 0.000015453 34 1 -0.000016998 -0.000025716 -0.000002786 35 1 -0.000005759 -0.000004330 -0.000002298 36 1 -0.000012756 0.000004839 -0.000012625 37 1 -0.000001108 -0.000007739 -0.000003730 38 1 0.000027727 0.000016035 0.000018005 39 1 -0.000009652 -0.000005138 -0.000008586 40 1 0.000004625 -0.000001500 -0.000004479 41 1 0.000000243 0.000005987 0.000002888 42 1 -0.000003269 0.000008415 0.000011735 43 1 -0.000005096 -0.000011719 -0.000001377 44 1 -0.000002443 0.000002701 0.000005592 45 1 -0.000001224 0.000002337 0.000002064 46 1 -0.000007841 0.000002816 -0.000005144 47 1 -0.000004636 -0.000001920 -0.000003392 48 1 0.000003082 0.000003974 0.000012231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072234 RMS 0.000018293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046278 RMS 0.000012101 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= -3.66D-07 DEPred=-3.02D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.06D-02 DXMaxT set to 3.89D-01 ITU= 0 0 0 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00132 0.00339 0.00455 0.00680 0.00748 Eigenvalues --- 0.00982 0.01100 0.01307 0.01499 0.01545 Eigenvalues --- 0.01725 0.01748 0.01791 0.01801 0.02000 Eigenvalues --- 0.02033 0.02044 0.02118 0.02125 0.02138 Eigenvalues --- 0.02171 0.02172 0.02182 0.02192 0.02208 Eigenvalues --- 0.02213 0.02232 0.02239 0.02258 0.02261 Eigenvalues --- 0.02272 0.02341 0.02458 0.02468 0.02640 Eigenvalues --- 0.02739 0.03040 0.03910 0.04861 0.04961 Eigenvalues --- 0.05415 0.05635 0.05694 0.05868 0.06030 Eigenvalues --- 0.06747 0.07678 0.07754 0.09284 0.13229 Eigenvalues --- 0.14921 0.15958 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16011 Eigenvalues --- 0.16024 0.16039 0.16107 0.16192 0.17096 Eigenvalues --- 0.17627 0.19153 0.20200 0.21923 0.22126 Eigenvalues --- 0.22638 0.22782 0.23081 0.23508 0.23824 Eigenvalues --- 0.24253 0.24594 0.24741 0.24886 0.24998 Eigenvalues --- 0.25004 0.25246 0.25486 0.26166 0.27289 Eigenvalues --- 0.27439 0.28429 0.28886 0.29443 0.29981 Eigenvalues --- 0.31218 0.32443 0.33081 0.33539 0.34180 Eigenvalues --- 0.34349 0.34528 0.34600 0.34859 0.35239 Eigenvalues --- 0.35350 0.35377 0.35410 0.35511 0.35583 Eigenvalues --- 0.35669 0.35827 0.35897 0.36025 0.36220 Eigenvalues --- 0.36830 0.40146 0.41425 0.42008 0.42240 Eigenvalues --- 0.42995 0.43211 0.44428 0.45074 0.46062 Eigenvalues --- 0.46722 0.47025 0.47049 0.47329 0.47560 Eigenvalues --- 0.47598 0.48167 0.48645 0.50970 0.52079 Eigenvalues --- 0.52821 0.52988 0.54825 0.56662 0.60466 Eigenvalues --- 0.61738 0.64467 1.22171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.78880753D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.10359 -0.84372 -0.06740 -0.16102 -0.22774 RFO-DIIS coefs: 0.12628 0.01917 0.01769 0.03314 0.00000 Iteration 1 RMS(Cart)= 0.00354127 RMS(Int)= 0.00000595 Iteration 2 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31950 0.00002 0.00038 -0.00016 0.00023 3.31972 R2 3.23362 -0.00002 -0.00007 -0.00001 -0.00008 3.23354 R3 2.56593 -0.00000 0.00012 -0.00006 0.00006 2.56598 R4 2.53850 0.00003 -0.00021 0.00014 -0.00007 2.53843 R5 2.66703 -0.00003 -0.00015 0.00003 -0.00011 2.66692 R6 1.84051 0.00001 -0.00000 0.00000 0.00000 1.84051 R7 2.57169 0.00001 -0.00001 0.00002 0.00001 2.57170 R8 2.73706 0.00003 -0.00012 0.00012 -0.00001 2.73705 R9 2.54401 -0.00002 0.00027 -0.00015 0.00012 2.54412 R10 2.45785 0.00000 -0.00003 0.00002 -0.00001 2.45783 R11 2.60329 0.00001 0.00011 -0.00005 0.00006 2.60336 R12 2.50976 -0.00003 -0.00000 -0.00003 -0.00003 2.50973 R13 2.50308 0.00001 -0.00010 0.00006 -0.00004 2.50304 R14 2.56122 0.00001 0.00004 -0.00001 0.00003 2.56125 R15 2.20955 0.00001 0.00005 -0.00003 0.00003 2.20958 R16 2.94507 0.00001 0.00035 -0.00019 0.00016 2.94523 R17 2.92155 -0.00001 0.00006 -0.00004 0.00003 2.92157 R18 2.89037 -0.00002 -0.00001 -0.00003 -0.00004 2.89033 R19 2.88151 -0.00001 0.00000 -0.00003 -0.00003 2.88148 R20 2.83695 -0.00002 0.00002 -0.00005 -0.00003 2.83692 R21 2.07145 -0.00002 -0.00014 0.00006 -0.00008 2.07137 R22 2.06708 0.00000 0.00000 0.00001 0.00001 2.06709 R23 2.06131 0.00001 -0.00005 0.00003 -0.00002 2.06129 R24 2.63599 -0.00000 -0.00008 0.00005 -0.00002 2.63597 R25 2.63916 -0.00001 0.00022 -0.00013 0.00008 2.63924 R26 2.06150 -0.00001 0.00006 -0.00005 0.00001 2.06151 R27 2.06546 0.00001 -0.00007 0.00006 -0.00001 2.06545 R28 2.06392 0.00001 -0.00004 0.00004 0.00000 2.06392 R29 2.61712 0.00002 -0.00009 0.00008 -0.00001 2.61711 R30 2.62861 0.00000 -0.00012 0.00007 -0.00006 2.62855 R31 2.04999 -0.00000 -0.00001 0.00000 -0.00001 2.04998 R32 2.60151 0.00000 -0.00004 0.00003 -0.00002 2.60149 R33 2.76663 -0.00002 0.00003 -0.00005 -0.00002 2.76661 R34 2.62203 -0.00003 0.00010 -0.00010 0.00000 2.62203 R35 2.04613 -0.00000 0.00002 -0.00002 0.00000 2.04613 R36 2.62044 0.00000 0.00013 -0.00007 0.00006 2.62049 R37 2.04786 -0.00000 0.00004 -0.00003 0.00001 2.04787 R38 2.04366 0.00000 -0.00008 0.00006 -0.00002 2.04363 R39 2.04231 -0.00000 -0.00001 -0.00001 -0.00001 2.04230 R40 2.65369 -0.00000 0.00009 -0.00006 0.00003 2.65372 R41 2.65286 -0.00003 0.00019 -0.00017 0.00002 2.65288 R42 2.04272 0.00000 -0.00004 0.00003 -0.00001 2.04271 R43 2.61435 0.00002 -0.00002 0.00005 0.00003 2.61437 R44 2.05163 0.00000 -0.00009 0.00006 -0.00003 2.05160 R45 2.61662 0.00002 -0.00010 0.00010 -0.00000 2.61661 R46 2.04942 0.00001 -0.00005 0.00005 0.00000 2.04942 R47 2.65441 -0.00002 0.00011 -0.00010 0.00001 2.65442 R48 2.05005 -0.00001 -0.00002 -0.00000 -0.00002 2.05003 R49 2.65210 -0.00000 0.00008 -0.00006 0.00003 2.65213 R50 2.05033 -0.00001 0.00000 -0.00002 -0.00002 2.05031 R51 2.69060 0.00001 -0.00017 0.00013 -0.00004 2.69056 A1 1.55724 -0.00000 -0.00005 0.00001 -0.00004 1.55720 A2 1.86492 0.00001 0.00014 -0.00003 0.00010 1.86502 A3 2.09083 -0.00001 -0.00016 0.00005 -0.00011 2.09072 A4 1.91175 -0.00001 -0.00006 -0.00000 -0.00006 1.91169 A5 2.26786 0.00002 0.00013 -0.00003 0.00010 2.26796 A6 1.95172 -0.00000 0.00003 -0.00001 0.00002 1.95174 A7 1.77967 0.00002 0.00001 0.00003 0.00004 1.77971 A8 1.78499 -0.00001 0.00000 -0.00000 0.00000 1.78499 A9 1.86442 -0.00003 -0.00007 -0.00004 -0.00012 1.86430 A10 1.89834 0.00002 0.00003 -0.00005 -0.00002 1.89832 A11 1.93349 0.00002 0.00005 0.00001 0.00006 1.93355 A12 1.92270 0.00002 -0.00008 0.00011 0.00002 1.92272 A13 1.91418 0.00002 -0.00005 0.00008 0.00003 1.91422 A14 1.92963 -0.00005 0.00012 -0.00011 0.00002 1.92965 A15 1.93762 -0.00003 0.00006 -0.00012 -0.00006 1.93755 A16 1.95724 0.00001 -0.00002 0.00000 -0.00002 1.95722 A17 1.84944 0.00002 -0.00016 0.00019 0.00003 1.84947 A18 1.92907 0.00002 -0.00017 0.00015 -0.00002 1.92905 A19 1.90830 -0.00000 0.00021 -0.00016 0.00005 1.90835 A20 1.87906 -0.00001 0.00009 -0.00007 0.00003 1.87909 A21 1.93288 0.00002 -0.00005 0.00007 0.00002 1.93290 A22 1.90054 -0.00002 -0.00013 0.00001 -0.00012 1.90042 A23 1.87598 0.00000 0.00021 -0.00010 0.00011 1.87609 A24 1.89612 0.00002 -0.00037 0.00028 -0.00009 1.89603 A25 1.95751 -0.00003 0.00036 -0.00029 0.00007 1.95757 A26 1.89988 0.00001 -0.00002 0.00004 0.00001 1.89989 A27 2.14121 -0.00002 -0.00001 0.00003 0.00002 2.14123 A28 2.11237 0.00002 0.00005 -0.00002 0.00003 2.11239 A29 2.02958 -0.00001 -0.00004 -0.00001 -0.00005 2.02953 A30 1.92464 0.00001 0.00002 0.00002 0.00003 1.92467 A31 1.93267 -0.00000 0.00007 -0.00005 0.00002 1.93269 A32 1.92750 0.00000 -0.00013 0.00009 -0.00004 1.92747 A33 1.89540 -0.00000 0.00007 -0.00006 0.00001 1.89540 A34 1.89205 -0.00000 -0.00003 0.00001 -0.00002 1.89204 A35 1.89055 0.00000 0.00000 -0.00001 -0.00000 1.89055 A36 1.98675 -0.00000 -0.00007 0.00003 -0.00004 1.98671 A37 2.11205 -0.00004 0.00008 -0.00014 -0.00005 2.11199 A38 2.18438 0.00004 -0.00001 0.00010 0.00009 2.18447 A39 2.07741 -0.00000 -0.00007 0.00005 -0.00002 2.07738 A40 2.04514 -0.00000 -0.00004 -0.00002 -0.00005 2.04509 A41 2.16057 0.00001 0.00011 -0.00003 0.00008 2.16064 A42 2.13345 -0.00000 -0.00005 0.00003 -0.00002 2.13343 A43 2.05577 0.00001 -0.00007 0.00008 0.00001 2.05578 A44 2.09395 -0.00001 0.00011 -0.00010 0.00001 2.09396 A45 2.00094 -0.00001 -0.00001 -0.00002 -0.00003 2.00091 A46 2.08109 -0.00001 0.00016 -0.00011 0.00004 2.08113 A47 2.20116 0.00001 -0.00015 0.00014 -0.00001 2.20115 A48 2.04570 -0.00001 -0.00003 0.00000 -0.00003 2.04568 A49 2.11322 -0.00000 0.00008 -0.00004 0.00004 2.11326 A50 2.12426 0.00001 -0.00005 0.00003 -0.00002 2.12425 A51 2.06680 0.00001 0.00006 -0.00001 0.00005 2.06685 A52 2.12249 -0.00000 0.00004 -0.00002 0.00002 2.12250 A53 2.09390 -0.00000 -0.00010 0.00003 -0.00007 2.09383 A54 1.93183 0.00001 -0.00000 0.00002 0.00002 1.93185 A55 2.13603 0.00001 -0.00013 0.00009 -0.00004 2.13599 A56 2.21528 -0.00001 0.00013 -0.00011 0.00002 2.21530 A57 1.92809 0.00001 0.00010 -0.00001 0.00009 1.92818 A58 2.10474 -0.00001 -0.00013 0.00000 -0.00013 2.10462 A59 2.25030 -0.00000 0.00003 0.00001 0.00003 2.25034 A60 2.06834 0.00001 0.00006 -0.00001 0.00005 2.06839 A61 2.08457 -0.00001 -0.00000 -0.00001 -0.00001 2.08456 A62 2.13027 0.00000 -0.00006 0.00002 -0.00004 2.13023 A63 2.12196 0.00002 -0.00015 0.00015 0.00000 2.12196 A64 2.09124 -0.00001 0.00008 -0.00007 0.00001 2.09125 A65 2.06999 -0.00001 0.00007 -0.00009 -0.00001 2.06997 A66 2.01626 -0.00001 0.00004 -0.00004 -0.00000 2.01626 A67 2.11523 0.00001 -0.00009 0.00007 -0.00002 2.11521 A68 2.15166 0.00000 0.00005 -0.00003 0.00002 2.15168 A69 2.11162 0.00000 -0.00003 0.00003 0.00000 2.11163 A70 2.09708 -0.00000 0.00008 -0.00003 0.00004 2.09713 A71 2.07448 -0.00000 -0.00005 0.00000 -0.00005 2.07443 A72 2.11063 0.00001 -0.00000 0.00004 0.00003 2.11066 A73 2.07245 -0.00001 0.00006 -0.00005 0.00001 2.07246 A74 2.10011 -0.00001 -0.00006 0.00002 -0.00005 2.10006 A75 2.09291 0.00001 -0.00012 0.00010 -0.00002 2.09288 A76 2.10077 -0.00000 -0.00003 0.00001 -0.00002 2.10075 A77 2.08951 -0.00000 0.00015 -0.00011 0.00004 2.08955 A78 2.09360 0.00000 -0.00013 0.00009 -0.00004 2.09356 A79 2.10084 0.00000 0.00003 -0.00000 0.00003 2.10086 A80 2.08875 -0.00000 0.00010 -0.00009 0.00001 2.08876 A81 2.08763 -0.00001 0.00021 -0.00017 0.00004 2.08767 A82 2.09701 0.00001 -0.00013 0.00010 -0.00003 2.09698 A83 2.09855 0.00000 -0.00008 0.00007 -0.00001 2.09854 A84 3.14176 -0.00001 0.00027 -0.00020 0.00007 3.14183 A85 3.14206 -0.00000 0.00010 -0.00027 -0.00017 3.14189 D1 0.00772 0.00000 0.00022 -0.00028 -0.00005 0.00767 D2 -3.12864 0.00001 0.00002 0.00015 0.00017 -3.12847 D3 -0.00675 -0.00000 -0.00013 0.00030 0.00017 -0.00658 D4 -3.13929 0.00000 0.00075 0.00010 0.00085 -3.13844 D5 -2.87613 0.00002 0.00085 0.00030 0.00114 -2.87498 D6 -0.80119 0.00004 0.00073 0.00037 0.00110 -0.80010 D7 1.32308 0.00000 0.00092 0.00022 0.00114 1.32423 D8 3.00405 -0.00001 -0.00040 -0.00021 -0.00060 3.00345 D9 0.01675 -0.00002 0.00012 -0.00027 -0.00016 0.01659 D10 -1.03588 -0.00002 -0.00068 0.00012 -0.00055 -1.03643 D11 1.04801 0.00001 -0.00124 0.00052 -0.00073 1.04729 D12 3.10350 0.00000 -0.00122 0.00051 -0.00071 3.10279 D13 1.91568 -0.00001 -0.00133 0.00021 -0.00112 1.91455 D14 -2.28362 0.00001 -0.00190 0.00060 -0.00130 -2.28491 D15 -0.22813 0.00001 -0.00188 0.00060 -0.00129 -0.22941 D16 -0.02361 0.00002 -0.00021 0.00039 0.00018 -0.02343 D17 3.12713 0.00001 0.00096 -0.00033 0.00063 3.12776 D18 -2.99038 0.00001 0.00041 0.00030 0.00071 -2.98967 D19 0.16036 0.00001 0.00157 -0.00041 0.00116 0.16152 D20 -0.00633 -0.00000 -0.00025 0.00017 -0.00008 -0.00641 D21 3.12979 -0.00001 -0.00004 -0.00028 -0.00032 3.12947 D22 0.00095 0.00000 0.00016 0.00007 0.00022 0.00117 D23 3.14026 0.00000 0.00009 -0.00014 -0.00006 3.14020 D24 -0.00517 0.00001 0.00001 0.00008 0.00009 -0.00508 D25 3.12775 0.00001 -0.00001 0.00008 0.00007 3.12782 D26 0.01881 -0.00001 0.00020 -0.00031 -0.00011 0.01869 D27 -3.13245 -0.00000 -0.00103 0.00045 -0.00059 -3.13304 D28 -0.00829 -0.00000 -0.00013 0.00014 0.00001 -0.00828 D29 -3.14101 0.00000 -0.00011 0.00014 0.00004 -3.14097 D30 -0.94271 -0.00001 0.00016 0.00001 0.00017 -0.94254 D31 1.22476 0.00000 -0.00004 0.00012 0.00008 1.22484 D32 -3.01288 0.00000 -0.00003 0.00015 0.00012 -3.01276 D33 -3.00174 -0.00002 0.00022 0.00003 0.00025 -3.00149 D34 -0.83427 -0.00002 0.00002 0.00014 0.00016 -0.83411 D35 1.21127 -0.00001 0.00002 0.00018 0.00020 1.21147 D36 1.15370 0.00001 0.00015 0.00004 0.00019 1.15389 D37 -2.96201 0.00001 -0.00005 0.00016 0.00010 -2.96191 D38 -0.91647 0.00002 -0.00005 0.00019 0.00014 -0.91633 D39 1.28467 0.00000 -0.00013 0.00013 0.00001 1.28467 D40 -0.80188 0.00000 0.00029 -0.00010 0.00020 -0.80168 D41 -2.90277 0.00000 0.00035 -0.00015 0.00020 -2.90257 D42 -2.96052 -0.00001 -0.00025 0.00011 -0.00013 -2.96065 D43 1.23612 -0.00001 0.00017 -0.00012 0.00006 1.23618 D44 -0.86477 -0.00001 0.00023 -0.00017 0.00006 -0.86471 D45 -0.84196 0.00000 -0.00028 0.00021 -0.00006 -0.84202 D46 -2.92850 -0.00000 0.00014 -0.00002 0.00013 -2.92838 D47 1.25379 -0.00000 0.00020 -0.00007 0.00013 1.25392 D48 -3.05131 0.00001 -0.00052 0.00043 -0.00010 -3.05141 D49 0.08162 -0.00000 -0.00036 0.00012 -0.00024 0.08138 D50 1.17808 0.00002 -0.00043 0.00042 -0.00001 1.17807 D51 -1.97218 0.00001 -0.00027 0.00012 -0.00015 -1.97233 D52 -0.94551 0.00001 -0.00038 0.00031 -0.00007 -0.94559 D53 2.18742 0.00000 -0.00022 0.00001 -0.00021 2.18721 D54 1.11697 -0.00000 -0.00005 0.00004 -0.00001 1.11696 D55 -0.98132 0.00000 -0.00019 0.00014 -0.00005 -0.98138 D56 -3.07542 0.00000 -0.00016 0.00012 -0.00004 -3.07546 D57 -1.06643 -0.00000 0.00006 0.00002 0.00008 -1.06635 D58 3.11847 0.00000 -0.00008 0.00011 0.00003 3.11850 D59 1.02437 0.00000 -0.00005 0.00010 0.00005 1.02442 D60 -3.13190 0.00000 -0.00008 0.00010 0.00002 -3.13188 D61 1.05300 0.00000 -0.00022 0.00020 -0.00002 1.05297 D62 -1.04111 0.00001 -0.00019 0.00018 -0.00000 -1.04111 D63 1.77919 0.00002 -0.00036 0.00027 -0.00010 1.77910 D64 -1.35655 0.00002 -0.00059 0.00074 0.00015 -1.35640 D65 -2.33177 -0.00000 -0.00043 0.00023 -0.00021 -2.33198 D66 0.81567 0.00000 -0.00066 0.00070 0.00004 0.81571 D67 -0.24854 -0.00000 -0.00022 0.00008 -0.00014 -0.24868 D68 2.89890 0.00000 -0.00045 0.00056 0.00011 2.89901 D69 0.00118 0.00000 0.00042 -0.00030 0.00012 0.00130 D70 3.12971 -0.00001 0.00044 -0.00040 0.00004 3.12975 D71 -3.13213 0.00001 0.00026 -0.00001 0.00025 -3.13188 D72 -0.00361 0.00000 0.00029 -0.00011 0.00017 -0.00343 D73 -3.13257 0.00001 -0.00036 0.00039 0.00003 -3.13254 D74 0.01533 0.00001 -0.00043 0.00046 0.00003 0.01537 D75 0.00089 -0.00000 -0.00021 0.00011 -0.00010 0.00079 D76 -3.13439 0.00000 -0.00027 0.00018 -0.00010 -3.13449 D77 3.13275 -0.00001 -0.00010 -0.00009 -0.00019 3.13256 D78 -0.00662 -0.00001 -0.00002 -0.00007 -0.00010 -0.00671 D79 0.00400 -0.00000 -0.00013 0.00001 -0.00011 0.00389 D80 -3.13536 0.00000 -0.00004 0.00002 -0.00002 -3.13538 D81 0.00120 0.00000 -0.00002 -0.00002 -0.00004 0.00116 D82 -3.14051 0.00000 0.00015 -0.00011 0.00004 -3.14046 D83 3.13635 -0.00000 0.00004 -0.00008 -0.00004 3.13631 D84 -0.00536 -0.00000 0.00021 -0.00017 0.00004 -0.00532 D85 0.00488 -0.00000 0.00002 -0.00027 -0.00026 0.00463 D86 3.13646 -0.00000 -0.00095 -0.00006 -0.00101 3.13545 D87 -3.13425 -0.00000 0.00009 -0.00005 0.00004 -3.13420 D88 -0.00267 -0.00000 -0.00088 0.00017 -0.00071 -0.00338 D89 -3.11889 -0.00001 -0.00592 -0.00021 -0.00613 -3.12502 D90 0.02237 -0.00001 -0.00591 -0.00019 -0.00610 0.01627 D91 0.02013 -0.00001 -0.00600 -0.00044 -0.00644 0.01369 D92 -3.12179 -0.00001 -0.00599 -0.00042 -0.00641 -3.12820 D93 3.14100 0.00000 -0.00010 0.00006 -0.00003 3.14097 D94 -0.00167 -0.00000 -0.00012 0.00009 -0.00003 -0.00170 D95 -0.00284 -0.00000 -0.00018 0.00005 -0.00013 -0.00296 D96 3.13768 -0.00000 -0.00021 0.00008 -0.00013 3.13756 D97 3.13970 0.00000 0.00017 -0.00006 0.00010 3.13981 D98 -0.00080 0.00000 0.00019 -0.00009 0.00010 -0.00070 D99 -0.00178 0.00000 -0.00000 0.00003 0.00003 -0.00175 D100 3.14090 0.00000 0.00003 -0.00000 0.00003 3.14093 D101 3.14123 -0.00000 -0.00030 -0.00003 -0.00033 3.14090 D102 0.00159 -0.00000 -0.00087 -0.00001 -0.00089 0.00070 D103 -0.00004 -0.00000 -0.00031 -0.00005 -0.00036 -0.00040 D104 -3.13968 -0.00000 -0.00088 -0.00003 -0.00092 -3.14060 D105 -3.14079 0.00000 0.00027 0.00002 0.00028 -3.14050 D106 0.00158 0.00000 0.00018 0.00004 0.00022 0.00180 D107 0.00049 0.00000 0.00028 0.00004 0.00031 0.00080 D108 -3.14033 0.00000 0.00019 0.00006 0.00025 -3.14008 D109 -0.00047 0.00000 0.00013 0.00002 0.00015 -0.00032 D110 -3.14091 -0.00000 -0.00012 0.00002 -0.00009 -3.14100 D111 3.13920 0.00000 0.00069 0.00000 0.00070 3.13989 D112 -0.00124 0.00000 0.00045 0.00001 0.00046 -0.00079 D113 -0.00041 -0.00000 -0.00006 -0.00000 -0.00006 -0.00048 D114 3.14136 -0.00000 -0.00011 0.00000 -0.00011 3.14125 D115 3.14039 -0.00000 0.00003 -0.00003 0.00000 3.14040 D116 -0.00102 -0.00000 -0.00002 -0.00002 -0.00004 -0.00106 D117 0.00054 0.00000 0.00009 0.00002 0.00011 0.00065 D118 -3.14057 0.00000 -0.00001 0.00000 -0.00001 -3.14058 D119 3.14099 0.00000 0.00033 0.00002 0.00035 3.14134 D120 -0.00013 0.00000 0.00023 0.00000 0.00023 0.00010 D121 -0.00010 -0.00000 -0.00012 -0.00003 -0.00015 -0.00025 D122 3.14101 -0.00000 -0.00002 -0.00001 -0.00003 3.14098 D123 3.14131 -0.00000 -0.00008 -0.00003 -0.00011 3.14120 D124 -0.00076 -0.00000 0.00003 -0.00002 0.00001 -0.00075 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.024140 0.000006 NO RMS Displacement 0.003542 0.000004 NO Predicted change in Energy=-2.807142D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755965 -1.455110 2.593038 2 9 0 -3.560323 -1.027978 1.726436 3 9 0 -6.949389 -0.997785 -1.511767 4 8 0 -0.808701 0.391005 -1.202457 5 7 0 -2.249932 1.998528 0.859813 6 7 0 1.599104 -1.025949 0.199522 7 7 0 -2.029613 2.788102 -0.226483 8 7 0 -3.932272 3.411424 0.842797 9 7 0 8.788451 0.597141 -1.732856 10 6 0 -1.522627 -0.147172 -0.110501 11 6 0 -0.843055 -1.503090 0.248294 12 6 0 -1.420589 0.831981 1.081581 13 6 0 -2.986101 -0.387626 -0.484381 14 6 0 -0.756501 -2.411470 -0.973352 15 6 0 0.514912 -1.311252 0.858889 16 6 0 -3.939162 -0.815486 0.439926 17 6 0 -3.440413 -0.175374 -1.787881 18 6 0 2.687187 -0.896183 1.034459 19 6 0 -5.272212 -1.027286 0.129903 20 6 0 -4.767551 -0.375916 -2.152960 21 6 0 -3.390976 2.375875 1.466551 22 6 0 2.413067 -1.092005 2.369254 23 6 0 -5.662354 -0.799725 -1.182049 24 6 0 3.995381 -0.576884 0.459961 25 6 0 -3.067532 3.615420 -0.180727 26 6 0 5.140723 -0.452752 1.262964 27 6 0 4.122194 -0.388074 -0.925336 28 6 0 6.371186 -0.151409 0.706969 29 6 0 5.348506 -0.086600 -1.493254 30 6 0 6.486277 0.034519 -0.680565 31 6 0 7.750387 0.343590 -1.258196 32 1 0 -1.484410 -1.971141 1.003988 33 1 0 -0.379472 1.151829 1.183049 34 1 0 -1.741770 0.374649 2.018332 35 1 0 -0.112969 -1.964176 -1.732207 36 1 0 -1.746848 -2.572346 -1.406892 37 1 0 -0.340562 -3.382942 -0.697500 38 1 0 -1.062706 1.328726 -1.271410 39 1 0 -2.718029 0.151274 -2.528326 40 1 0 -5.976404 -1.354640 0.884442 41 1 0 -5.108902 -0.209070 -3.167858 42 1 0 -3.770682 1.877159 2.347816 43 1 0 3.086122 -1.051678 3.213864 44 1 0 -3.192117 4.398474 -0.915416 45 1 0 5.071698 -0.594498 2.337113 46 1 0 3.238880 -0.481994 -1.547506 47 1 0 7.249561 -0.058434 1.336783 48 1 0 5.436171 0.057166 -2.565085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423097 0.000000 3 F 8.742485 4.687498 0.000000 4 O 4.501345 4.261848 6.303368 0.000000 5 N 4.895620 3.409970 6.056994 2.985672 0.000000 6 N 2.573709 5.380628 8.718144 3.125833 4.939486 7 N 5.806375 4.551860 6.339486 2.861682 1.360884 8 N 6.980405 4.541745 5.838500 4.802363 2.197005 9 N 9.351252 12.926714 15.819996 9.614008 11.425048 10 C 3.769855 2.881382 5.668936 1.411273 2.464652 11 C 2.838484 3.129566 6.374987 2.386096 3.822903 12 C 3.500383 2.907533 6.375039 2.405347 1.448386 13 C 4.961158 2.372234 4.139500 2.421357 2.835937 14 C 3.990152 4.130899 6.374971 2.812309 5.003890 15 C 1.756723 4.176174 7.837988 2.983082 4.312656 16 C 5.204732 1.357859 3.592186 3.735348 3.308848 17 C 6.199981 3.618250 3.614624 2.754889 3.626759 18 C 2.543853 6.287097 9.967807 4.345329 5.725818 19 C 6.526024 2.340829 2.347099 4.869256 4.338489 20 C 7.361956 4.114887 2.357597 4.142960 4.588376 21 C 5.756956 3.417957 5.737094 4.210874 1.346292 22 C 1.711114 6.008220 10.135422 5.033511 5.794253 23 C 7.475000 3.595819 1.343280 4.997619 4.862514 24 C 3.976822 7.674380 11.128920 5.174906 6.767316 25 C 6.929876 5.043933 6.174312 4.067321 2.089386 26 C 4.690407 8.732348 12.416400 6.495066 7.796992 27 C 4.984878 8.152450 11.103854 4.999748 7.034672 28 C 6.065278 10.022104 13.530589 7.449222 8.886465 29 C 6.297780 9.519445 12.331619 6.182546 8.223196 30 C 6.765496 10.385409 13.500876 7.322306 9.085782 31 C 8.184696 11.778004 14.763027 8.559401 10.355248 32 H 2.794755 2.391841 6.094459 3.302229 4.045378 33 H 3.173865 3.894181 7.419345 2.540420 2.078461 34 H 3.149125 2.315103 6.439290 3.353263 2.058489 35 H 4.440939 4.972216 6.907904 2.512281 5.195017 36 H 4.848890 3.935925 5.436604 3.115021 5.126786 37 H 3.968192 4.667782 7.073090 3.836250 5.918711 38 H 5.098163 4.558424 6.334308 0.973957 2.529872 39 H 6.393550 4.494785 4.500904 2.336864 3.887281 40 H 6.946524 2.579362 2.610720 5.840169 5.013077 41 H 8.314879 5.198348 2.598480 4.765985 5.410114 42 H 5.626250 2.978286 5.767656 4.856586 2.131095 43 H 2.444956 6.810891 11.092608 6.062580 6.581700 44 H 7.884228 6.046597 6.602449 4.671496 3.130318 45 H 4.408140 8.664446 12.628660 6.933893 7.906483 46 H 4.925030 7.566106 10.201379 4.155009 6.486542 47 H 6.759857 10.860269 14.512298 8.460811 9.731339 48 H 7.127239 10.026544 12.474954 6.400518 8.635681 6 7 8 9 10 6 N 0.000000 7 N 5.281672 0.000000 8 N 7.120408 2.269802 0.000000 9 N 7.619398 11.140017 13.280473 0.000000 10 C 3.257847 2.980993 4.402132 10.464433 0.000000 11 C 2.488811 4.477461 5.835164 10.054941 1.558546 12 C 3.653557 2.430709 3.608198 10.592483 1.546031 13 C 4.679668 3.326655 4.133935 11.881437 1.529498 14 C 2.973916 5.405014 6.876773 10.036668 2.541359 15 C 1.300628 4.945436 6.487015 8.877531 2.538969 16 C 5.547475 4.132350 4.246071 12.988789 2.566955 17 C 5.483610 3.634626 4.475210 12.253364 2.548000 18 C 1.377637 6.116546 7.899965 6.863925 4.426566 19 C 6.871669 5.019825 4.691034 14.276235 3.858987 20 C 6.818432 4.606368 4.900632 13.597372 3.841028 21 C 6.170792 2.211245 1.324549 12.717647 3.513344 22 C 2.318326 6.444415 7.929330 7.766984 4.746744 23 C 7.395180 5.194460 4.982666 14.528606 4.325665 24 C 2.451863 6.935048 8.882615 5.400028 5.564036 25 C 6.592753 1.328091 1.355357 12.332212 4.068017 26 C 3.741995 8.008452 9.870544 4.835611 6.810287 27 C 2.835167 6.958535 9.079476 4.837013 5.708413 28 C 4.878021 8.949049 10.902911 3.515145 7.936029 29 C 4.219702 8.019056 10.189512 3.515413 7.009147 30 C 5.077756 8.961517 11.057589 2.593042 8.031221 31 C 6.468296 10.133532 12.260110 1.169260 9.356646 32 H 3.323946 4.945877 5.915236 10.937005 2.137852 33 H 3.102388 2.717928 4.224207 9.636441 2.160435 34 H 4.053540 3.308595 3.924561 11.180630 2.202783 35 H 2.746460 5.340868 7.079180 9.262593 2.813995 36 H 4.020859 5.496155 6.755936 11.006563 2.759053 37 H 3.181567 6.415336 7.838132 10.012587 3.494575 38 H 3.846215 2.038765 4.128185 9.889057 1.933264 39 H 5.240673 3.567248 4.844320 11.542559 2.713657 40 H 7.613506 5.828690 5.186094 15.121530 4.720596 41 H 7.550092 5.207374 5.529719 13.994486 4.713028 42 H 6.471307 3.238542 2.155263 13.267334 3.898076 43 H 3.361271 7.262963 8.648646 7.726914 5.754137 44 H 7.322790 2.102223 2.147885 12.595727 4.908969 45 H 4.100531 8.273006 9.967541 5.639052 7.048123 46 H 2.457002 6.340004 8.502804 5.656556 4.984881 47 H 5.844409 9.831055 11.718248 3.495804 8.891219 48 H 4.851729 8.286434 10.518195 3.495993 7.381842 11 12 13 14 15 11 C 0.000000 12 C 2.545677 0.000000 13 C 2.524623 2.527946 0.000000 14 C 1.524816 3.896632 3.050599 0.000000 15 C 1.501234 2.896412 3.861937 2.486780 0.000000 16 C 3.177326 3.077187 1.394894 3.830646 4.501121 17 C 3.557402 3.650789 1.396625 3.587056 4.892873 18 C 3.667288 4.456747 5.895058 4.264550 2.218532 19 C 4.456213 4.381502 2.452103 4.850236 5.839765 20 C 4.736899 4.808682 2.440872 4.650105 6.152276 21 C 4.798168 2.532634 3.406904 5.984334 5.405564 22 C 3.907658 4.478476 6.147390 4.791676 2.435624 23 C 5.076046 5.077308 2.796228 5.168043 6.525772 24 C 4.930834 5.630635 7.047603 5.291547 3.579400 25 C 5.597455 3.471797 4.015373 6.503270 6.179547 26 C 6.159412 6.688367 8.312805 6.604160 4.722121 27 C 5.222486 6.019858 7.121959 5.281865 4.128946 28 C 7.354093 7.862515 9.435780 7.663894 5.971956 29 C 6.585959 7.300289 8.400841 6.553353 5.513255 30 C 7.546265 8.140002 9.483810 7.650256 6.311752 31 C 8.917789 9.477335 10.789145 8.946431 7.718331 32 H 1.096122 2.804923 2.641559 2.152583 2.110403 33 H 2.852590 1.093857 3.456120 4.182023 2.640411 34 H 2.732513 1.090786 2.897067 4.205162 3.046176 35 H 2.160558 4.176813 3.506775 1.090902 2.744872 36 H 2.167900 4.229466 2.675775 1.092990 3.440884 37 H 2.163532 4.700763 4.002027 1.092180 2.728752 38 H 3.221323 2.431337 2.695316 3.764527 3.741194 39 H 3.736585 3.895913 2.130725 3.582345 4.905519 40 H 5.174746 5.057236 3.427930 5.640539 6.491512 41 H 5.616230 5.722340 3.426254 5.348815 7.004055 42 H 4.940150 2.866825 3.710278 6.205464 5.545195 43 H 4.943360 5.329657 7.140719 5.843591 3.496341 44 H 6.457613 4.454905 4.809885 7.232629 7.034998 45 H 6.338218 6.764688 8.540010 6.944672 4.843881 46 H 4.574902 5.509018 6.315816 4.473880 3.728057 47 H 8.292302 8.719488 10.401625 8.658552 6.866835 48 H 7.055364 7.804720 8.686877 6.853974 6.149386 16 17 18 19 20 16 C 0.000000 17 C 2.370994 0.000000 18 C 6.653456 6.784737 0.000000 19 C 1.384917 2.785523 8.011706 0.000000 20 C 2.757264 1.390969 8.124250 2.427021 0.000000 21 C 3.396947 4.135534 6.916439 4.111833 4.750597 22 C 6.644515 7.237763 1.376650 8.005148 8.516130 23 C 2.366525 2.386182 8.639273 1.387521 1.386706 24 C 7.938155 7.778499 1.464026 9.284400 9.146405 25 C 4.558276 4.134259 7.412694 5.148963 4.765557 26 C 9.124323 9.111558 2.503734 10.490144 10.480856 27 C 8.187312 7.614607 2.481575 9.475071 8.974117 28 C 10.335162 10.123849 3.772769 11.690546 11.502220 29 C 9.514686 8.794304 3.758640 10.785137 10.141673 30 C 10.519875 9.990464 4.270901 11.834118 11.357158 31 C 11.868977 11.215342 5.694672 13.167923 12.570483 32 H 2.771193 3.852954 4.307980 4.000291 4.825979 33 H 4.134483 4.467354 3.690641 5.458622 5.719983 34 H 2.955726 4.204185 4.711548 4.242122 5.207531 35 H 4.547241 3.778200 4.078716 5.564441 4.936065 36 H 3.362073 2.959525 5.332015 4.144531 3.808617 37 H 4.564591 4.592005 4.283797 5.527648 5.546062 38 H 3.974961 2.860516 4.932438 5.023386 4.172387 39 H 3.352060 1.084803 6.557969 3.870276 2.149272 40 H 2.153750 3.868233 8.677010 1.082763 3.412483 41 H 3.840851 2.165486 8.883164 3.401673 1.083686 42 H 3.304356 4.628818 7.149854 3.950890 5.130993 43 H 7.556794 8.269281 2.221066 8.909161 9.536227 44 H 5.438787 4.662932 8.148719 5.904097 5.177675 45 H 9.211067 9.468225 2.733828 10.585630 10.817549 46 H 7.455561 6.690647 2.672538 8.691935 8.029992 47 H 11.250111 11.137897 4.648492 12.617053 12.517591 48 H 9.883748 8.913577 4.628445 11.095425 10.221220 21 22 23 24 25 21 C 0.000000 22 C 6.821142 0.000000 23 C 4.717910 8.826641 0.000000 24 C 8.018122 2.532679 9.798862 0.000000 25 C 2.086771 7.661542 5.218166 8.238364 0.000000 26 C 8.990688 3.012080 11.081739 1.404290 9.274143 27 C 8.355133 3.777691 9.796567 1.403844 8.262842 28 C 10.112563 4.394840 12.198146 2.426209 10.201294 29 C 9.550015 4.954454 11.038317 2.426186 9.287485 30 C 10.375557 5.211668 12.187562 2.806987 10.215085 31 C 11.648364 6.611074 13.461596 4.230768 11.353113 32 H 4.769225 4.222223 4.858619 5.680496 5.926170 33 H 3.263099 3.773612 6.108281 4.759270 3.892921 34 H 2.651273 4.420056 5.195437 6.020701 4.134744 35 H 6.309788 4.895255 5.696866 4.858881 6.501417 36 H 5.953546 5.809955 4.303942 6.359261 6.444853 37 H 6.866740 4.715490 5.935425 5.292833 7.528645 38 H 3.743500 5.585281 5.069028 5.675671 3.230772 39 H 4.621769 7.201401 3.374301 7.384440 4.199248 40 H 4.576028 8.523900 2.162624 10.011074 5.856417 41 H 5.577720 9.381855 2.144439 9.807361 5.264681 42 H 1.081444 6.859676 4.817062 8.360506 3.147936 43 H 7.533526 1.080738 9.794047 2.938735 8.436380 44 H 3.131169 8.506027 5.761462 8.849067 1.080954 45 H 9.010985 2.704971 11.298075 2.163901 9.503158 46 H 7.823487 4.049085 8.914397 2.147376 7.643803 47 H 10.916214 5.052320 13.176174 3.409882 11.056331 48 H 9.977426 5.899784 11.217143 3.410102 9.521518 26 27 28 29 30 26 C 0.000000 27 C 2.414589 0.000000 28 C 1.383466 2.788977 0.000000 29 C 2.788186 1.384652 2.427149 0.000000 30 C 2.413556 2.413998 1.404658 1.403444 0.000000 31 C 3.714936 3.716169 2.451345 2.451396 1.423782 32 H 6.801835 6.136970 8.069079 7.515082 8.390009 33 H 5.749228 5.203997 6.891768 6.442518 7.201385 34 H 6.973083 6.605528 8.235076 7.925655 8.666054 35 H 6.233517 4.590397 7.161003 5.780147 6.975011 36 H 7.685014 6.280811 8.731083 7.518673 8.666467 37 H 6.517201 5.379343 7.580428 6.623035 7.634465 38 H 6.933920 5.472691 7.833743 6.569323 7.681875 39 H 8.746354 7.046213 9.652594 8.136151 9.388669 40 H 11.160072 10.304913 12.407346 11.641090 12.637145 41 H 11.168992 9.501267 12.116519 10.591350 11.861456 42 H 9.274618 8.839813 10.472104 10.088100 10.852263 43 H 2.895878 4.318193 4.229262 5.311000 5.282751 44 H 9.885138 8.741297 10.714025 9.663955 10.619348 45 H 1.085658 3.404078 2.131283 3.873796 3.391618 46 H 3.393612 1.084509 3.873407 2.147045 3.400582 47 H 2.146657 3.873793 1.084829 3.409386 2.158920 48 H 3.873147 2.147918 3.409412 1.084977 2.157464 31 32 33 34 35 31 C 0.000000 32 H 9.785547 0.000000 33 H 8.526871 3.317514 0.000000 34 H 10.041795 2.568630 1.776953 0.000000 35 H 8.208704 3.060664 4.275422 4.710588 0.000000 36 H 9.935907 2.498532 4.737826 4.518514 1.773489 37 H 8.925518 2.489304 4.909392 4.843410 1.770682 38 H 8.867991 4.030433 2.553913 3.491961 3.457967 39 H 10.546940 4.301593 4.499363 4.655650 3.448952 40 H 13.996416 4.535678 6.139805 4.712565 6.449671 41 H 13.012054 5.800528 6.568862 6.210867 5.486423 42 H 12.169231 4.673578 3.658291 2.546091 6.691884 43 H 6.610708 5.159334 4.581484 5.174190 5.960743 44 H 11.674672 6.868214 4.780714 5.186670 7.115590 45 H 4.580571 6.830442 5.839245 6.889428 6.731728 46 H 4.595539 5.571100 4.818483 6.185137 3.669587 47 H 2.673269 8.947148 7.725964 9.027520 8.201061 48 H 2.673124 8.046537 7.004891 8.522403 5.964265 36 37 38 39 40 36 H 0.000000 37 H 1.771425 0.000000 38 H 3.962923 4.801112 0.000000 39 H 3.101437 4.636266 2.388792 0.000000 40 H 4.962073 6.195101 5.999382 4.952956 0.000000 41 H 4.470959 6.238045 4.725784 2.501024 4.299538 42 H 6.163752 6.979137 4.553319 5.278591 4.177464 43 H 6.857216 5.698747 6.557192 8.252757 9.362017 44 H 7.136013 8.290314 3.752930 4.567817 6.640035 45 H 8.026334 6.802710 7.372323 9.214582 11.169093 46 H 5.408034 4.685127 4.675315 6.070239 9.570650 47 H 9.735650 8.532328 8.821602 10.692797 13.297027 48 H 7.736375 6.978027 6.747285 8.154825 12.005803 41 42 43 44 45 41 H 0.000000 42 H 6.046970 0.000000 43 H 10.420882 7.506256 0.000000 44 H 5.475128 4.164186 9.282854 0.000000 45 H 11.580064 9.181334 2.218157 10.188197 0.000000 46 H 8.507966 8.359013 4.797762 8.097915 4.296760 47 H 13.154698 11.234521 4.673778 11.574328 2.455832 48 H 10.565641 10.593163 6.336286 9.798761 4.958735 46 47 48 46 H 0.000000 47 H 4.958234 0.000000 48 H 2.480775 4.304221 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936308 0.0606345 0.0594630 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.5571767912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= -0.000006 -0.000186 0.000090 Rot= 1.000000 -0.000122 -0.000006 0.000016 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1461 487. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1353 250. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599477 A.U. after 8 cycles NFock= 8 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 -0.000004520 -0.000024302 -0.000014714 2 9 -0.000001413 0.000008384 -0.000019335 3 9 -0.000049749 -0.000003561 -0.000017982 4 8 -0.000026050 -0.000002902 -0.000023405 5 7 -0.000082123 0.000025265 0.000035445 6 7 0.000007524 0.000008523 0.000015416 7 7 -0.000016099 0.000017222 0.000003950 8 7 -0.000008196 0.000017708 0.000007683 9 7 -0.000014126 -0.000007658 0.000019858 10 6 0.000029497 -0.000030516 0.000002239 11 6 0.000009737 0.000042167 0.000028225 12 6 0.000020526 -0.000004529 -0.000035973 13 6 0.000001388 -0.000004935 -0.000033004 14 6 0.000008054 0.000016930 0.000005306 15 6 0.000006059 0.000000831 -0.000029572 16 6 0.000034627 -0.000000105 0.000036030 17 6 0.000032067 0.000008727 0.000050958 18 6 0.000018556 0.000007294 -0.000006986 19 6 -0.000045933 0.000002288 -0.000041483 20 6 -0.000031192 -0.000004571 -0.000010378 21 6 0.000086420 -0.000030270 -0.000014955 22 6 -0.000022107 -0.000004494 0.000005459 23 6 0.000075136 0.000012285 0.000030329 24 6 -0.000008081 -0.000006168 -0.000017824 25 6 0.000020189 -0.000019061 -0.000011939 26 6 -0.000012280 0.000005248 -0.000021869 27 6 -0.000010902 -0.000012568 0.000054084 28 6 -0.000016185 -0.000002907 -0.000031011 29 6 0.000022897 0.000005134 0.000009458 30 6 -0.000002700 -0.000007087 0.000029844 31 6 0.000037259 0.000025229 -0.000036529 32 1 0.000008188 -0.000018573 0.000000528 33 1 -0.000004615 0.000005356 0.000023283 34 1 -0.000024531 -0.000027656 0.000000892 35 1 -0.000009387 -0.000002993 0.000002619 36 1 -0.000016089 0.000005792 -0.000013840 37 1 -0.000002247 -0.000010129 -0.000005804 38 1 0.000014627 0.000009793 0.000007985 39 1 -0.000004316 -0.000002265 -0.000008989 40 1 0.000008449 -0.000002180 -0.000002339 41 1 0.000003911 0.000007513 0.000004650 42 1 -0.000020104 -0.000008067 0.000006482 43 1 0.000000809 -0.000006150 -0.000002798 44 1 -0.000004561 0.000008031 0.000005168 45 1 -0.000004434 -0.000002271 0.000014328 46 1 -0.000010229 0.000002986 -0.000004361 47 1 0.000002580 -0.000001221 -0.000001261 48 1 0.000003670 0.000004436 0.000006132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086420 RMS 0.000021777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058613 RMS 0.000012597 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -3.37D-07 DEPred=-2.81D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.33D-02 DXMaxT set to 3.89D-01 ITU= 0 0 0 0 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00100 0.00330 0.00452 0.00588 0.00725 Eigenvalues --- 0.00981 0.01094 0.01290 0.01508 0.01543 Eigenvalues --- 0.01723 0.01750 0.01801 0.01839 0.02022 Eigenvalues --- 0.02039 0.02046 0.02118 0.02126 0.02145 Eigenvalues --- 0.02169 0.02171 0.02175 0.02192 0.02208 Eigenvalues --- 0.02213 0.02233 0.02243 0.02259 0.02262 Eigenvalues --- 0.02272 0.02342 0.02459 0.02576 0.02666 Eigenvalues --- 0.02761 0.03032 0.03928 0.04862 0.04971 Eigenvalues --- 0.05418 0.05639 0.05695 0.05867 0.06059 Eigenvalues --- 0.06825 0.07745 0.07866 0.09281 0.13107 Eigenvalues --- 0.14902 0.15936 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16017 Eigenvalues --- 0.16031 0.16055 0.16131 0.16217 0.17150 Eigenvalues --- 0.17567 0.19170 0.19634 0.21984 0.22135 Eigenvalues --- 0.22505 0.22813 0.23245 0.23475 0.23779 Eigenvalues --- 0.24317 0.24632 0.24713 0.24886 0.24999 Eigenvalues --- 0.25022 0.25242 0.25506 0.26062 0.27428 Eigenvalues --- 0.27565 0.28639 0.29314 0.29520 0.30126 Eigenvalues --- 0.31562 0.32449 0.33206 0.33347 0.34247 Eigenvalues --- 0.34353 0.34530 0.34612 0.34881 0.35311 Eigenvalues --- 0.35352 0.35381 0.35420 0.35512 0.35601 Eigenvalues --- 0.35672 0.35856 0.35885 0.36002 0.36193 Eigenvalues --- 0.36658 0.39673 0.41420 0.42032 0.42234 Eigenvalues --- 0.43001 0.43516 0.44860 0.45149 0.46032 Eigenvalues --- 0.46717 0.47028 0.47089 0.47492 0.47713 Eigenvalues --- 0.47798 0.48313 0.48550 0.51190 0.51937 Eigenvalues --- 0.52951 0.53027 0.55205 0.57164 0.60853 Eigenvalues --- 0.62497 0.66447 1.22972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.92389832D-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: 1.81277 -0.76030 0.11121 -0.20537 0.04169 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00329690 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31972 -0.00001 0.00023 -0.00009 0.00014 3.31986 R2 3.23354 -0.00001 -0.00007 0.00000 -0.00007 3.23346 R3 2.56598 -0.00002 0.00006 -0.00004 0.00002 2.56600 R4 2.53843 0.00005 -0.00008 0.00009 0.00001 2.53844 R5 2.66692 0.00001 -0.00011 0.00005 -0.00006 2.66686 R6 1.84051 0.00000 0.00000 0.00001 0.00001 1.84052 R7 2.57170 0.00001 0.00000 0.00001 0.00001 2.57171 R8 2.73705 0.00003 -0.00002 0.00005 0.00004 2.73709 R9 2.54412 -0.00006 0.00013 -0.00010 0.00003 2.54415 R10 2.45783 -0.00001 -0.00001 -0.00000 -0.00002 2.45781 R11 2.60336 -0.00001 0.00006 -0.00002 0.00004 2.60340 R12 2.50973 -0.00002 -0.00002 -0.00002 -0.00004 2.50969 R13 2.50304 0.00002 -0.00004 0.00003 -0.00002 2.50302 R14 2.56125 0.00000 0.00003 0.00000 0.00003 2.56128 R15 2.20958 -0.00002 0.00003 -0.00002 0.00001 2.20959 R16 2.94523 -0.00002 0.00016 -0.00008 0.00008 2.94530 R17 2.92157 -0.00001 0.00003 -0.00003 -0.00000 2.92157 R18 2.89033 -0.00002 -0.00005 -0.00001 -0.00006 2.89027 R19 2.88148 -0.00001 -0.00003 0.00000 -0.00002 2.88146 R20 2.83692 -0.00001 -0.00003 -0.00002 -0.00005 2.83687 R21 2.07137 0.00001 -0.00008 0.00003 -0.00005 2.07132 R22 2.06709 0.00000 0.00001 -0.00001 -0.00000 2.06709 R23 2.06129 0.00002 -0.00002 0.00003 0.00001 2.06129 R24 2.63597 -0.00000 -0.00003 0.00002 -0.00002 2.63595 R25 2.63924 -0.00004 0.00009 -0.00007 0.00002 2.63926 R26 2.06151 -0.00001 0.00002 -0.00002 -0.00000 2.06150 R27 2.06545 0.00002 -0.00001 0.00003 0.00002 2.06547 R28 2.06392 0.00001 -0.00000 0.00001 0.00001 2.06393 R29 2.61711 0.00003 -0.00001 0.00004 0.00002 2.61714 R30 2.62855 0.00002 -0.00006 0.00004 -0.00002 2.62853 R31 2.04998 0.00000 -0.00001 0.00000 -0.00001 2.04998 R32 2.60149 0.00001 -0.00002 0.00001 -0.00000 2.60149 R33 2.76661 -0.00001 -0.00002 -0.00002 -0.00003 2.76658 R34 2.62203 -0.00003 0.00001 -0.00003 -0.00002 2.62201 R35 2.04613 -0.00000 0.00000 -0.00001 -0.00000 2.04612 R36 2.62049 -0.00001 0.00006 -0.00004 0.00003 2.62052 R37 2.04787 -0.00001 0.00001 -0.00001 0.00000 2.04787 R38 2.04363 0.00001 -0.00003 0.00002 -0.00001 2.04363 R39 2.04230 -0.00000 -0.00001 0.00000 -0.00001 2.04229 R40 2.65372 -0.00002 0.00003 -0.00002 0.00001 2.65374 R41 2.65288 -0.00004 0.00003 -0.00004 -0.00002 2.65287 R42 2.04271 0.00001 -0.00002 0.00001 -0.00001 2.04270 R43 2.61437 0.00001 0.00002 -0.00000 0.00002 2.61439 R44 2.05160 0.00001 -0.00004 0.00003 -0.00000 2.05159 R45 2.61661 0.00003 -0.00001 0.00003 0.00001 2.61663 R46 2.04942 0.00001 -0.00000 0.00002 0.00001 2.04944 R47 2.65442 -0.00002 0.00002 -0.00003 -0.00001 2.65441 R48 2.05003 0.00000 -0.00002 0.00001 -0.00001 2.05002 R49 2.65213 -0.00001 0.00003 -0.00002 0.00001 2.65214 R50 2.05031 -0.00000 -0.00002 0.00000 -0.00002 2.05029 R51 2.69056 0.00003 -0.00005 0.00005 0.00000 2.69056 A1 1.55720 -0.00000 -0.00004 0.00001 -0.00003 1.55717 A2 1.86502 0.00001 0.00010 0.00003 0.00013 1.86516 A3 2.09072 -0.00001 -0.00011 -0.00000 -0.00011 2.09060 A4 1.91169 0.00000 -0.00006 0.00003 -0.00003 1.91166 A5 2.26796 0.00001 0.00010 -0.00002 0.00008 2.26804 A6 1.95174 0.00000 0.00001 -0.00001 0.00001 1.95175 A7 1.77971 0.00001 0.00004 -0.00003 0.00000 1.77972 A8 1.78499 -0.00000 -0.00001 -0.00003 -0.00004 1.78495 A9 1.86430 -0.00001 -0.00010 0.00006 -0.00004 1.86426 A10 1.89832 0.00002 0.00001 0.00013 0.00014 1.89845 A11 1.93355 0.00000 0.00005 -0.00003 0.00002 1.93357 A12 1.92272 0.00001 0.00000 0.00005 0.00006 1.92278 A13 1.91422 0.00001 0.00001 0.00000 0.00001 1.91423 A14 1.92965 -0.00004 0.00002 -0.00020 -0.00017 1.92948 A15 1.93755 -0.00003 -0.00005 -0.00008 -0.00013 1.93742 A16 1.95722 0.00001 -0.00002 0.00008 0.00006 1.95728 A17 1.84947 0.00002 0.00000 0.00010 0.00010 1.84957 A18 1.92905 0.00002 -0.00003 0.00009 0.00006 1.92911 A19 1.90835 -0.00001 0.00007 -0.00013 -0.00006 1.90829 A20 1.87909 -0.00001 0.00003 -0.00006 -0.00002 1.87906 A21 1.93290 0.00001 0.00001 -0.00001 0.00000 1.93290 A22 1.90042 -0.00001 -0.00010 0.00005 -0.00005 1.90037 A23 1.87609 0.00001 0.00010 -0.00009 0.00002 1.87611 A24 1.89603 0.00002 -0.00012 0.00021 0.00009 1.89612 A25 1.95757 -0.00003 0.00010 -0.00019 -0.00009 1.95748 A26 1.89989 0.00000 0.00001 0.00002 0.00003 1.89992 A27 2.14123 -0.00002 0.00001 -0.00003 -0.00002 2.14121 A28 2.11239 0.00002 0.00003 0.00001 0.00004 2.11243 A29 2.02953 0.00001 -0.00004 0.00002 -0.00002 2.02951 A30 1.92467 0.00000 0.00003 0.00002 0.00005 1.92472 A31 1.93269 -0.00001 0.00002 -0.00005 -0.00002 1.93266 A32 1.92747 0.00001 -0.00005 0.00005 0.00000 1.92747 A33 1.89540 -0.00000 0.00002 -0.00004 -0.00003 1.89538 A34 1.89204 -0.00000 -0.00002 0.00003 0.00001 1.89204 A35 1.89055 -0.00000 -0.00000 -0.00001 -0.00001 1.89053 A36 1.98671 0.00000 -0.00003 0.00001 -0.00002 1.98669 A37 2.11199 -0.00004 -0.00004 -0.00010 -0.00014 2.11185 A38 2.18447 0.00004 0.00007 0.00009 0.00016 2.18463 A39 2.07738 -0.00000 -0.00003 0.00002 -0.00001 2.07737 A40 2.04509 0.00001 -0.00004 0.00002 -0.00002 2.04506 A41 2.16064 -0.00001 0.00007 -0.00004 0.00004 2.16068 A42 2.13343 0.00000 -0.00002 0.00001 -0.00001 2.13342 A43 2.05578 0.00001 0.00000 0.00004 0.00004 2.05582 A44 2.09396 -0.00001 0.00002 -0.00005 -0.00003 2.09393 A45 2.00091 -0.00001 -0.00003 -0.00000 -0.00003 2.00087 A46 2.08113 -0.00002 0.00005 -0.00003 0.00001 2.08114 A47 2.20115 0.00002 -0.00002 0.00004 0.00002 2.20116 A48 2.04568 -0.00000 -0.00003 0.00001 -0.00002 2.04565 A49 2.11326 -0.00001 0.00004 -0.00005 -0.00001 2.11326 A50 2.12425 0.00001 -0.00002 0.00004 0.00003 2.12427 A51 2.06685 -0.00000 0.00005 -0.00003 0.00002 2.06687 A52 2.12250 -0.00000 0.00002 -0.00001 0.00001 2.12251 A53 2.09383 0.00000 -0.00007 0.00004 -0.00003 2.09380 A54 1.93185 0.00000 0.00003 0.00001 0.00003 1.93189 A55 2.13599 0.00001 -0.00005 0.00006 0.00001 2.13600 A56 2.21530 -0.00001 0.00002 -0.00007 -0.00005 2.21525 A57 1.92818 0.00000 0.00009 -0.00002 0.00007 1.92825 A58 2.10462 0.00000 -0.00012 0.00004 -0.00009 2.10453 A59 2.25034 -0.00000 0.00003 -0.00002 0.00001 2.25035 A60 2.06839 0.00000 0.00005 -0.00002 0.00003 2.06842 A61 2.08456 -0.00001 -0.00001 -0.00001 -0.00003 2.08453 A62 2.13023 0.00000 -0.00003 0.00003 -0.00001 2.13023 A63 2.12196 0.00002 -0.00001 0.00002 0.00002 2.12198 A64 2.09125 -0.00001 0.00001 -0.00000 0.00001 2.09126 A65 2.06997 -0.00001 -0.00000 -0.00002 -0.00002 2.06995 A66 2.01626 -0.00001 0.00001 0.00002 0.00003 2.01629 A67 2.11521 0.00001 -0.00003 0.00002 -0.00001 2.11520 A68 2.15168 0.00000 0.00002 -0.00004 -0.00002 2.15166 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09713 -0.00000 0.00004 -0.00001 0.00003 2.09716 A71 2.07443 0.00000 -0.00004 0.00001 -0.00004 2.07440 A72 2.11066 0.00001 0.00003 0.00001 0.00003 2.11069 A73 2.07246 -0.00000 0.00002 0.00000 0.00002 2.07248 A74 2.10006 -0.00000 -0.00004 -0.00001 -0.00005 2.10001 A75 2.09288 0.00001 -0.00003 0.00004 0.00001 2.09289 A76 2.10075 -0.00000 -0.00002 -0.00001 -0.00003 2.10072 A77 2.08955 -0.00001 0.00005 -0.00003 0.00002 2.08957 A78 2.09356 0.00001 -0.00005 0.00003 -0.00002 2.09354 A79 2.10086 -0.00000 0.00003 -0.00001 0.00001 2.10088 A80 2.08876 -0.00001 0.00002 -0.00001 0.00001 2.08877 A81 2.08767 -0.00002 0.00005 -0.00006 -0.00000 2.08766 A82 2.09698 0.00002 -0.00004 0.00004 0.00000 2.09698 A83 2.09854 0.00000 -0.00002 0.00002 0.00000 2.09854 A84 3.14183 -0.00002 0.00001 0.00004 0.00005 3.14189 A85 3.14189 0.00001 -0.00014 0.00084 0.00070 3.14260 D1 0.00767 0.00001 -0.00008 0.00057 0.00049 0.00816 D2 -3.12847 0.00001 0.00011 0.00036 0.00048 -3.12800 D3 -0.00658 -0.00001 0.00018 -0.00055 -0.00036 -0.00695 D4 -3.13844 -0.00000 0.00080 -0.00020 0.00060 -3.13785 D5 -2.87498 0.00001 0.00100 0.00016 0.00116 -2.87382 D6 -0.80010 0.00003 0.00095 0.00032 0.00128 -0.79882 D7 1.32423 -0.00000 0.00102 0.00014 0.00116 1.32539 D8 3.00345 0.00000 -0.00048 0.00022 -0.00026 3.00319 D9 0.01659 -0.00000 -0.00005 0.00021 0.00016 0.01675 D10 -1.03643 -0.00002 -0.00051 0.00007 -0.00043 -1.03686 D11 1.04729 0.00001 -0.00071 0.00036 -0.00035 1.04694 D12 3.10279 0.00001 -0.00070 0.00037 -0.00034 3.10245 D13 1.91455 -0.00001 -0.00106 0.00009 -0.00096 1.91359 D14 -2.28491 0.00001 -0.00126 0.00038 -0.00088 -2.28580 D15 -0.22941 0.00001 -0.00125 0.00039 -0.00087 -0.23028 D16 -0.02343 -0.00000 0.00008 -0.00038 -0.00030 -0.02373 D17 3.12776 -0.00000 0.00061 -0.00033 0.00028 3.12804 D18 -2.98967 -0.00000 0.00060 -0.00040 0.00020 -2.98947 D19 0.16152 -0.00001 0.00113 -0.00035 0.00078 0.16230 D20 -0.00641 -0.00001 -0.00005 -0.00041 -0.00046 -0.00687 D21 3.12947 -0.00001 -0.00025 -0.00020 -0.00045 3.12902 D22 0.00117 0.00000 0.00020 -0.00003 0.00018 0.00134 D23 3.14020 0.00000 -0.00004 0.00005 0.00001 3.14021 D24 -0.00508 0.00000 0.00000 0.00002 0.00002 -0.00506 D25 3.12782 -0.00000 0.00004 -0.00014 -0.00010 3.12772 D26 0.01869 0.00000 -0.00007 0.00037 0.00029 0.01898 D27 -3.13304 0.00001 -0.00063 0.00031 -0.00032 -3.13336 D28 -0.00828 -0.00000 0.00004 -0.00024 -0.00020 -0.00847 D29 -3.14097 0.00000 0.00000 -0.00007 -0.00007 -3.14104 D30 -0.94254 -0.00000 0.00023 -0.00027 -0.00004 -0.94258 D31 1.22484 0.00001 0.00014 -0.00016 -0.00002 1.22482 D32 -3.01276 0.00001 0.00017 -0.00013 0.00004 -3.01272 D33 -3.00149 -0.00003 0.00028 -0.00048 -0.00020 -3.00170 D34 -0.83411 -0.00002 0.00018 -0.00037 -0.00019 -0.83429 D35 1.21147 -0.00002 0.00021 -0.00034 -0.00012 1.21135 D36 1.15389 0.00000 0.00024 -0.00027 -0.00003 1.15386 D37 -2.96191 0.00001 0.00014 -0.00016 -0.00002 -2.96192 D38 -0.91633 0.00002 0.00018 -0.00013 0.00005 -0.91628 D39 1.28467 -0.00000 -0.00002 -0.00023 -0.00026 1.28442 D40 -0.80168 -0.00001 0.00017 -0.00042 -0.00025 -0.80194 D41 -2.90257 -0.00001 0.00018 -0.00048 -0.00029 -2.90286 D42 -2.96065 0.00000 -0.00014 -0.00006 -0.00020 -2.96085 D43 1.23618 -0.00000 0.00005 -0.00025 -0.00019 1.23598 D44 -0.86471 -0.00000 0.00007 -0.00030 -0.00023 -0.86494 D45 -0.84202 0.00000 -0.00011 -0.00015 -0.00026 -0.84228 D46 -2.92838 -0.00000 0.00008 -0.00034 -0.00026 -2.92863 D47 1.25392 -0.00000 0.00009 -0.00039 -0.00030 1.25362 D48 -3.05141 0.00001 -0.00031 0.00023 -0.00008 -3.05148 D49 0.08138 -0.00000 -0.00038 -0.00004 -0.00041 0.08097 D50 1.17807 0.00001 -0.00022 0.00017 -0.00004 1.17802 D51 -1.97233 0.00000 -0.00029 -0.00009 -0.00038 -1.97270 D52 -0.94559 0.00001 -0.00024 0.00023 -0.00001 -0.94559 D53 2.18721 0.00000 -0.00031 -0.00003 -0.00034 2.18686 D54 1.11696 -0.00000 -0.00003 0.00029 0.00026 1.11722 D55 -0.98138 0.00000 -0.00008 0.00036 0.00028 -0.98110 D56 -3.07546 0.00001 -0.00006 0.00037 0.00031 -3.07515 D57 -1.06635 -0.00000 0.00006 0.00018 0.00024 -1.06611 D58 3.11850 0.00000 0.00001 0.00025 0.00026 3.11876 D59 1.02442 0.00000 0.00002 0.00026 0.00029 1.02470 D60 -3.13188 0.00000 -0.00001 0.00028 0.00027 -3.13161 D61 1.05297 0.00001 -0.00006 0.00035 0.00029 1.05326 D62 -1.04111 0.00001 -0.00004 0.00036 0.00032 -1.04079 D63 1.77910 0.00002 -0.00016 0.00088 0.00072 1.77982 D64 -1.35640 0.00002 0.00006 0.00065 0.00071 -1.35569 D65 -2.33198 0.00000 -0.00026 0.00089 0.00063 -2.33135 D66 0.81571 0.00000 -0.00005 0.00067 0.00062 0.81633 D67 -0.24868 0.00000 -0.00017 0.00075 0.00058 -0.24810 D68 2.89901 0.00000 0.00004 0.00052 0.00057 2.89958 D69 0.00130 -0.00000 0.00013 -0.00024 -0.00011 0.00119 D70 3.12975 -0.00001 0.00010 -0.00028 -0.00018 3.12957 D71 -3.13188 0.00001 0.00019 0.00002 0.00021 -3.13167 D72 -0.00343 0.00000 0.00017 -0.00002 0.00014 -0.00329 D73 -3.13254 0.00001 -0.00002 0.00024 0.00022 -3.13232 D74 0.01537 0.00001 -0.00003 0.00027 0.00023 0.01560 D75 0.00079 -0.00000 -0.00008 -0.00001 -0.00009 0.00070 D76 -3.13449 0.00000 -0.00010 0.00002 -0.00008 -3.13457 D77 3.13256 -0.00001 -0.00014 -0.00003 -0.00016 3.13240 D78 -0.00671 -0.00001 -0.00006 -0.00004 -0.00009 -0.00681 D79 0.00389 -0.00000 -0.00011 0.00001 -0.00010 0.00379 D80 -3.13538 0.00000 -0.00003 0.00000 -0.00003 -3.13541 D81 0.00116 0.00000 -0.00005 0.00005 0.00000 0.00117 D82 -3.14046 -0.00000 0.00005 -0.00004 0.00000 -3.14046 D83 3.13631 -0.00000 -0.00003 0.00002 -0.00001 3.13630 D84 -0.00532 -0.00000 0.00006 -0.00007 -0.00001 -0.00532 D85 0.00463 0.00000 -0.00026 0.00045 0.00019 0.00482 D86 3.13545 -0.00000 -0.00094 0.00007 -0.00087 3.13458 D87 -3.13420 0.00000 0.00001 0.00037 0.00037 -3.13383 D88 -0.00338 -0.00000 -0.00067 -0.00002 -0.00069 -0.00407 D89 -3.12502 -0.00001 -0.00564 -0.00020 -0.00584 -3.13087 D90 0.01627 -0.00001 -0.00562 -0.00019 -0.00580 0.01047 D91 0.01369 -0.00001 -0.00592 -0.00011 -0.00603 0.00766 D92 -3.12820 -0.00001 -0.00589 -0.00010 -0.00599 -3.13419 D93 3.14097 0.00000 -0.00004 0.00005 0.00000 3.14097 D94 -0.00170 0.00000 -0.00003 0.00003 -0.00000 -0.00171 D95 -0.00296 0.00000 -0.00012 0.00006 -0.00006 -0.00303 D96 3.13756 -0.00000 -0.00011 0.00004 -0.00007 3.13748 D97 3.13981 -0.00000 0.00012 -0.00008 0.00004 3.13985 D98 -0.00070 -0.00000 0.00011 -0.00006 0.00005 -0.00065 D99 -0.00175 0.00000 0.00003 0.00001 0.00004 -0.00171 D100 3.14093 0.00000 0.00002 0.00003 0.00005 3.14097 D101 3.14090 -0.00000 -0.00030 -0.00004 -0.00033 3.14057 D102 0.00070 -0.00000 -0.00082 -0.00003 -0.00084 -0.00014 D103 -0.00040 -0.00000 -0.00032 -0.00005 -0.00037 -0.00077 D104 -3.14060 -0.00000 -0.00084 -0.00004 -0.00088 -3.14148 D105 -3.14050 0.00000 0.00026 0.00003 0.00029 -3.14021 D106 0.00180 0.00000 0.00020 0.00003 0.00023 0.00202 D107 0.00080 0.00000 0.00028 0.00004 0.00033 0.00113 D108 -3.14008 0.00000 0.00022 0.00004 0.00026 -3.13982 D109 -0.00032 0.00000 0.00013 0.00004 0.00017 -0.00015 D110 -3.14100 0.00000 -0.00009 0.00001 -0.00008 -3.14108 D111 3.13989 0.00000 0.00065 0.00003 0.00067 3.14057 D112 -0.00079 0.00000 0.00042 0.00000 0.00043 -0.00036 D113 -0.00048 -0.00000 -0.00006 -0.00002 -0.00008 -0.00056 D114 3.14125 -0.00000 -0.00010 -0.00001 -0.00011 3.14115 D115 3.14040 -0.00000 0.00000 -0.00002 -0.00002 3.14038 D116 -0.00106 -0.00000 -0.00003 -0.00001 -0.00004 -0.00110 D117 0.00065 0.00000 0.00010 -0.00001 0.00009 0.00074 D118 -3.14058 -0.00000 -0.00001 -0.00003 -0.00004 -3.14063 D119 3.14134 0.00000 0.00032 0.00001 0.00033 -3.14152 D120 0.00010 0.00000 0.00021 -0.00001 0.00020 0.00031 D121 -0.00025 -0.00000 -0.00014 0.00000 -0.00013 -0.00038 D122 3.14098 0.00000 -0.00003 0.00002 -0.00000 3.14098 D123 3.14120 -0.00000 -0.00010 -0.00001 -0.00010 3.14110 D124 -0.00075 0.00000 0.00001 0.00001 0.00003 -0.00073 Item Value Threshold Converged? Maximum Force 0.000059 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.022392 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-1.942342D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756167 -1.458366 2.592036 2 9 0 -3.560023 -1.028931 1.726213 3 9 0 -6.949833 -0.995681 -1.511201 4 8 0 -0.808645 0.391012 -1.202337 5 7 0 -2.249414 1.997984 0.860654 6 7 0 1.599041 -1.026423 0.198880 7 7 0 -2.028257 2.788205 -0.225008 8 7 0 -3.931644 3.411056 0.843292 9 7 0 8.788471 0.597738 -1.732407 10 6 0 -1.522546 -0.147476 -0.110558 11 6 0 -0.843160 -1.503723 0.247530 12 6 0 -1.420423 0.831084 1.082001 13 6 0 -2.986089 -0.387463 -0.484345 14 6 0 -0.757072 -2.411427 -0.974634 15 6 0 0.514920 -1.312509 0.858007 16 6 0 -3.939074 -0.815606 0.439894 17 6 0 -3.440681 -0.174099 -1.787579 18 6 0 2.687103 -0.897018 1.033938 19 6 0 -5.272274 -1.026826 0.130070 20 6 0 -4.767969 -0.373968 -2.152444 21 6 0 -3.390992 2.374951 1.466659 22 6 0 2.413026 -1.094158 2.368546 23 6 0 -5.662667 -0.798227 -1.181614 24 6 0 3.995211 -0.576934 0.459724 25 6 0 -3.066133 3.615559 -0.179501 26 6 0 5.139203 -0.446305 1.263631 27 6 0 4.123348 -0.393905 -0.926219 28 6 0 6.369692 -0.144673 0.707829 29 6 0 5.349683 -0.092154 -1.493959 30 6 0 6.486148 0.035185 -0.680385 31 6 0 7.750283 0.344573 -1.257797 32 1 0 -1.484444 -1.972102 1.003048 33 1 0 -0.379259 1.150652 1.183862 34 1 0 -1.741936 0.373326 2.018436 35 1 0 -0.113401 -1.964017 -1.733300 36 1 0 -1.747532 -2.571597 -1.408203 37 1 0 -0.341579 -3.383260 -0.699364 38 1 0 -1.061570 1.329102 -1.270291 39 1 0 -2.718422 0.152869 -2.528001 40 1 0 -5.976364 -1.354461 0.884579 41 1 0 -5.109553 -0.206271 -3.167124 42 1 0 -3.771291 1.875897 2.347473 43 1 0 3.086173 -1.055075 3.213134 44 1 0 -3.190072 4.399119 -0.913753 45 1 0 5.069041 -0.582673 2.338400 46 1 0 3.241052 -0.492594 -1.549105 47 1 0 7.246979 -0.046585 1.338375 48 1 0 5.438374 0.047013 -2.566304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423071 0.000000 3 F 8.742600 4.687511 0.000000 4 O 4.501788 4.261774 6.303372 0.000000 5 N 4.896688 3.410147 6.056539 2.985650 0.000000 6 N 2.573753 5.380399 8.718289 3.125617 4.939189 7 N 5.807075 4.552373 6.339873 2.861671 1.360890 8 N 6.981758 4.542152 5.837159 4.801915 2.197037 9 N 9.351271 12.926461 15.820307 9.613965 11.424515 10 C 3.770275 2.881319 5.668924 1.411242 2.464668 11 C 2.838417 3.129420 6.375162 2.386069 3.823012 12 C 3.501333 2.907327 6.374648 2.405439 1.448404 13 C 4.961394 2.372224 4.139520 2.421321 2.835854 14 C 3.989906 4.130666 6.375149 2.812147 5.003826 15 C 1.756796 4.176046 7.838116 2.983089 4.312878 16 C 5.204819 1.357867 3.592195 3.735296 3.308818 17 C 6.200314 3.618247 3.614626 2.754900 3.626320 18 C 2.543874 6.286750 9.967848 4.345135 5.725405 19 C 6.526071 2.340828 2.347114 4.869246 4.338307 20 C 7.362206 4.114862 2.357594 4.142963 4.587814 21 C 5.758447 3.417946 5.735343 4.210471 1.346308 22 C 1.711075 6.007841 10.135347 5.033497 5.794257 23 C 7.475135 3.595802 1.343283 4.997625 4.862094 24 C 3.976818 7.673972 11.128966 5.174591 6.766556 25 C 6.930809 5.044499 6.174147 4.066959 2.089379 26 C 4.690408 8.730977 12.415566 6.492995 7.792855 27 C 4.984887 8.153088 11.104939 5.001689 7.037481 28 C 6.065286 10.020891 13.529895 7.447430 8.882754 29 C 6.297800 9.519975 12.332670 6.184132 8.225519 30 C 6.765510 10.385067 13.501057 7.322093 9.085011 31 C 8.184709 11.777684 14.763262 8.559233 10.354494 32 H 2.794484 2.391771 6.094696 3.302231 4.045619 33 H 3.174763 3.893839 7.419066 2.540742 2.078440 34 H 3.150338 2.314554 6.438533 3.353315 2.058520 35 H 4.440761 4.972103 6.908241 2.512259 5.195055 36 H 4.848680 3.935671 5.436732 3.114633 5.126467 37 H 3.967818 4.667405 7.073093 3.836178 5.918723 38 H 5.098207 4.558686 6.335163 0.973963 2.529684 39 H 6.394030 4.494805 4.500876 2.336953 3.886824 40 H 6.946451 2.579345 2.610771 5.840138 5.012945 41 H 8.315186 5.198322 2.598438 4.766020 5.409448 42 H 5.628054 2.978024 5.765280 4.856265 2.131114 43 H 2.444858 6.810545 11.092532 6.062767 6.582083 44 H 7.885017 6.047315 6.602773 4.671125 3.130305 45 H 4.408180 8.662255 12.627087 6.930517 7.899576 46 H 4.925080 7.567693 10.203365 4.159453 6.492698 47 H 6.759840 10.858486 14.511042 8.458119 9.725737 48 H 7.127250 10.027687 12.476703 6.403435 8.640163 6 7 8 9 10 6 N 0.000000 7 N 5.280943 0.000000 8 N 7.120040 2.269821 0.000000 9 N 7.619427 11.138761 13.279695 0.000000 10 C 3.257699 2.981119 4.401901 10.464359 0.000000 11 C 2.488881 4.477543 5.835128 10.055078 1.558588 12 C 3.653409 2.430650 3.608250 10.592302 1.546029 13 C 4.679582 3.327095 4.133453 11.881436 1.529467 14 C 2.974331 5.405000 6.876341 10.037265 2.541269 15 C 1.300620 4.945354 6.487235 8.877552 2.539032 16 C 5.547364 4.132888 4.245875 12.988719 2.566905 17 C 5.483728 3.634806 4.473909 12.253609 2.548009 18 C 1.377660 6.115590 7.899599 6.863938 4.426379 19 C 6.871659 5.020377 4.690498 14.276294 3.858966 20 C 6.818595 4.606557 4.899008 13.597709 3.841011 21 C 6.170659 2.211236 1.324540 12.717382 3.513025 22 C 2.318320 6.443932 7.929577 7.767021 4.746671 23 C 7.395286 5.194856 4.981441 14.528850 4.325650 24 C 2.451879 6.933627 8.881791 5.400058 5.563748 25 C 6.592042 1.328071 1.355373 12.330871 4.067905 26 C 3.742055 8.003161 9.865910 4.835641 6.808567 27 C 2.835146 6.961305 9.082500 4.837010 5.709829 28 C 4.878076 8.944133 10.898582 3.515169 7.934557 29 C 4.219701 8.021266 10.192068 3.515404 7.010306 30 C 5.077789 8.959999 11.056604 2.593049 8.031018 31 C 6.468332 10.132021 12.259091 1.169265 9.356475 32 H 3.323984 4.946148 5.915463 10.937073 2.137949 33 H 3.102180 2.717662 4.224317 9.636265 2.160501 34 H 4.053666 3.308574 3.924741 11.180726 2.202721 35 H 2.746791 5.340901 7.078786 9.263148 2.814036 36 H 4.021172 5.496020 6.755125 11.007140 2.758779 37 H 3.182378 6.415363 7.837799 10.013657 3.494521 38 H 3.845233 2.038647 4.127843 9.887960 1.933330 39 H 5.240906 3.567225 4.842861 11.542940 2.713735 40 H 7.613445 5.829272 5.185820 15.121509 4.720551 41 H 7.550355 5.207428 5.527744 13.994995 4.713032 42 H 6.471505 3.238539 2.155224 13.267506 3.897796 43 H 3.361265 7.262852 8.649406 7.726990 5.754211 44 H 7.321890 2.102196 2.147884 12.593894 4.908900 45 H 4.100653 8.264715 9.959796 5.639061 7.045268 46 H 2.456954 6.346849 8.509384 5.656526 4.988024 47 H 5.844462 9.823961 11.711618 3.495862 8.888991 48 H 4.851699 8.291344 10.523277 3.495974 7.383964 11 12 13 14 15 11 C 0.000000 12 C 2.545761 0.000000 13 C 2.524643 2.527766 0.000000 14 C 1.524803 3.896622 3.050464 0.000000 15 C 1.501208 2.896674 3.861953 2.486796 0.000000 16 C 3.177293 3.076928 1.394885 3.830492 4.501088 17 C 3.557624 3.650524 1.396638 3.587237 4.893044 18 C 3.667327 4.456503 5.894908 4.264990 2.218550 19 C 4.456263 4.381181 2.452128 4.850210 5.839787 20 C 4.737124 4.808310 2.440867 4.650351 6.152446 21 C 4.798107 2.532711 3.406066 5.983883 5.405919 22 C 3.907582 4.478514 6.147263 4.791824 2.435613 23 C 5.076202 5.076932 2.796245 5.168183 6.525881 24 C 4.930902 5.630172 7.047390 5.292159 3.579403 25 C 5.597412 3.471750 4.015410 6.502966 6.179500 26 C 6.159485 6.685313 8.311392 6.605876 4.722164 27 C 5.222604 6.022205 7.123159 5.281216 4.128928 28 C 7.354192 7.859899 9.434557 7.665483 5.971998 29 C 6.586093 7.302211 8.401882 6.552953 5.513252 30 C 7.546392 8.139615 9.483688 7.650931 6.311775 31 C 8.917930 9.476983 10.789059 8.947112 7.718356 32 H 1.096098 2.805028 2.641658 2.152511 2.110345 33 H 2.852653 1.093856 3.456048 4.182135 2.640625 34 H 2.732621 1.090790 2.896658 4.205148 3.046643 35 H 2.160580 4.176938 3.506814 1.090899 2.744835 36 H 2.167878 4.229226 2.675440 1.092999 3.440886 37 H 2.163528 4.700837 4.001809 1.092185 2.728920 38 H 3.221240 2.431065 2.695937 3.764531 3.740733 39 H 3.736908 3.895753 2.130759 3.582660 4.905801 40 H 5.174736 5.056894 3.427941 5.640466 6.491474 41 H 5.616525 5.721961 3.426256 5.349188 7.004294 42 H 4.940196 2.866990 3.709249 6.205083 5.545813 43 H 4.943252 5.329984 7.140687 5.843597 3.496317 44 H 6.457563 4.454837 4.810132 7.232340 7.034828 45 H 6.338311 6.759467 8.537629 6.947239 4.843990 46 H 4.575048 5.514000 6.318389 4.471793 3.728034 47 H 8.292379 8.715498 10.399721 8.660677 6.866873 48 H 7.055503 7.808201 8.688780 6.852802 6.149358 16 17 18 19 20 16 C 0.000000 17 C 2.370983 0.000000 18 C 6.653250 6.784785 0.000000 19 C 1.384928 2.785543 8.011586 0.000000 20 C 2.757231 1.390959 8.124328 2.427018 0.000000 21 C 3.396217 4.134028 6.916376 4.110690 4.748739 22 C 6.644280 7.237801 1.376648 8.004945 8.516144 23 C 2.366509 2.386200 8.639276 1.387509 1.386720 24 C 7.937899 7.778505 1.464009 9.284253 9.146471 25 C 4.558607 4.133729 7.411849 5.149236 4.764985 26 C 9.123049 9.110345 2.503736 10.489080 10.479830 27 C 8.188208 7.616088 2.481560 9.475972 8.975497 28 C 10.334051 10.122814 3.772776 11.689627 11.501358 29 C 9.515470 8.795649 3.758644 10.785966 10.142973 30 C 10.519702 9.990577 4.270908 11.834069 11.357355 31 C 11.868835 11.215497 5.694681 13.167912 12.570733 32 H 2.771252 3.853216 4.307965 4.000412 4.826251 33 H 4.134239 4.467295 3.690258 5.458340 5.719805 34 H 2.955126 4.203707 4.711623 4.241419 5.206876 35 H 4.547240 3.778564 4.079083 5.564570 4.936490 36 H 3.361819 2.959506 5.332378 4.144443 3.808741 37 H 4.564289 4.592098 4.284700 5.527432 5.546189 38 H 3.975491 2.861358 4.931291 5.024085 4.173252 39 H 3.352064 1.084800 6.558153 3.870295 2.149242 40 H 2.153755 3.868251 8.676821 1.082761 3.412491 41 H 3.840818 2.165482 8.883349 3.401658 1.083687 42 H 3.303210 4.627142 7.150194 3.949129 5.128792 43 H 7.556606 8.269405 2.221065 8.908967 9.536292 44 H 5.439368 4.662693 8.147623 5.904745 5.177497 45 H 9.208947 9.466045 2.733873 10.583798 10.815637 46 H 7.457523 6.693569 2.672551 8.693776 8.032590 47 H 11.248398 11.136154 4.648483 12.615569 12.516069 48 H 9.885235 8.915881 4.628437 11.096916 10.223401 21 22 23 24 25 21 C 0.000000 22 C 6.821637 0.000000 23 C 4.716240 8.826553 0.000000 24 C 8.017701 2.532673 9.798856 0.000000 25 C 2.086741 7.661276 5.218021 8.237001 0.000000 26 C 8.986930 3.012074 11.080770 1.404296 9.268705 27 C 8.358094 3.777702 9.797694 1.403836 8.265714 28 C 10.109168 4.394850 12.197328 2.426225 10.196151 29 C 9.552553 4.954484 11.039382 2.426208 9.289828 30 C 10.375076 5.211691 12.187680 2.807010 10.213522 31 C 11.647880 6.611098 13.461762 4.230794 11.351517 32 H 4.769353 4.222042 4.858835 5.680520 5.926392 33 H 3.263344 3.773527 6.108028 4.758668 3.892790 34 H 2.651480 4.420384 5.194708 6.020584 4.134792 35 H 6.309435 4.895368 5.697172 4.859429 6.501122 36 H 5.952657 5.810069 4.304006 6.359789 6.444325 37 H 6.866409 4.715921 5.935398 5.294025 7.528408 38 H 3.743114 5.584455 5.069861 5.674236 3.230477 39 H 4.620314 7.201597 3.374303 7.384577 4.198402 40 H 4.575093 8.523601 2.162627 10.010862 5.856860 41 H 5.575670 9.381960 2.144434 9.807555 5.263824 42 H 1.081441 6.860572 4.814842 8.360534 3.147900 43 H 7.534514 1.080733 9.793977 2.938748 8.436567 44 H 3.131133 8.505544 5.761761 8.847363 1.080950 45 H 9.004422 2.704984 11.296306 2.163925 9.494526 46 H 7.829537 4.049134 8.916539 2.147385 7.650707 47 H 10.910853 5.052303 13.174760 3.409882 11.048779 48 H 9.982073 5.899809 11.218953 3.410113 9.526699 26 27 28 29 30 26 C 0.000000 27 C 2.414570 0.000000 28 C 1.383475 2.788959 0.000000 29 C 2.788194 1.384659 2.427148 0.000000 30 C 2.413564 2.413996 1.404653 1.403450 0.000000 31 C 3.714946 3.716174 2.451342 2.451404 1.423784 32 H 6.802106 6.136783 8.069331 7.514954 8.390083 33 H 5.745438 5.206878 6.888601 6.444849 7.200938 34 H 6.970767 6.607662 8.233136 7.927462 8.665988 35 H 6.234973 4.589845 7.162376 5.779831 6.975636 36 H 7.686525 6.280277 8.732518 7.518341 8.667094 37 H 6.520584 5.378037 7.583522 6.622177 7.635705 38 H 6.929820 5.474534 7.829983 6.570705 7.680512 39 H 8.745156 7.048013 9.651578 8.137789 9.388911 40 H 11.159043 10.305622 12.406447 11.641744 12.637027 41 H 11.168088 9.502806 12.115780 10.592833 11.861807 42 H 9.271690 8.842759 10.469512 10.090689 10.852244 43 H 2.895876 4.318231 4.229289 5.311066 5.282802 44 H 9.879066 8.744104 10.708159 9.666209 10.617326 45 H 1.085656 3.404072 2.131268 3.873803 3.391609 46 H 3.393612 1.084515 3.873395 2.147026 3.400570 47 H 2.146645 3.873769 1.084823 3.409388 2.158921 48 H 3.873147 2.147925 3.409406 1.084969 2.157467 31 32 33 34 35 31 C 0.000000 32 H 9.785631 0.000000 33 H 8.526484 3.317487 0.000000 34 H 10.041750 2.568724 1.776974 0.000000 35 H 8.209338 3.060624 4.275707 4.710713 0.000000 36 H 9.936556 2.498548 4.737732 4.518236 1.773478 37 H 8.926747 2.489119 4.909615 4.843488 1.770689 38 H 8.866691 4.030489 2.553479 3.491723 3.458039 39 H 10.547225 4.301919 4.499464 4.655342 3.449477 40 H 13.996333 4.535732 6.139441 4.711821 6.449742 41 H 13.012468 5.800854 6.568713 6.210218 5.486989 42 H 12.169207 4.673783 3.658668 2.546422 6.691622 43 H 6.610761 5.159065 4.581746 5.174772 5.960759 44 H 11.672578 6.868461 4.780502 5.186699 7.115269 45 H 4.580555 6.830947 5.832782 6.885181 6.733837 46 H 4.595528 5.570703 4.824522 6.189291 3.667611 47 H 2.673281 8.947503 7.721189 9.024378 8.202862 48 H 2.673136 8.046273 7.009039 8.525442 5.963250 36 37 38 39 40 36 H 0.000000 37 H 1.771427 0.000000 38 H 3.962956 4.801115 0.000000 39 H 3.101498 4.636541 2.389669 0.000000 40 H 4.961985 6.194813 6.000014 4.952972 0.000000 41 H 4.471214 6.238323 4.726680 2.500993 4.299535 42 H 6.162865 6.978888 4.552998 5.277083 4.175837 43 H 6.857207 5.698909 6.556612 8.253065 9.361697 44 H 7.135565 8.290073 3.752685 4.567153 6.640866 45 H 8.028606 6.807797 7.366269 9.212354 11.167373 46 H 5.406299 4.681159 4.680691 6.073729 9.572167 47 H 9.737587 8.536510 8.816442 10.691018 13.295611 48 H 7.735344 6.975679 6.750754 8.157573 12.007038 41 42 43 44 45 41 H 0.000000 42 H 6.044596 0.000000 43 H 10.421040 7.507647 0.000000 44 H 5.474642 4.164140 9.282816 0.000000 45 H 11.578266 9.175844 2.218127 10.178787 0.000000 46 H 8.510732 8.364569 4.797842 8.105053 4.296784 47 H 13.153285 11.230160 4.673766 11.565829 2.455781 48 H 10.568060 10.597544 6.336352 9.804174 4.958734 46 47 48 46 H 0.000000 47 H 4.958217 0.000000 48 H 2.480745 4.304223 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936323 0.0606377 0.0594645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.5687709283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= 0.000094 -0.000239 0.000049 Rot= 1.000000 -0.000141 -0.000008 0.000014 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1527. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2466 690. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 107. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1353 250. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599497 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000028845 0.000016505 -0.000034858 2 9 -0.000007491 -0.000002014 -0.000020785 3 9 -0.000047486 -0.000003286 -0.000013460 4 8 -0.000010829 0.000014611 -0.000024173 5 7 -0.000089504 0.000007543 0.000016444 6 7 0.000009180 0.000023018 0.000020787 7 7 -0.000010993 0.000016569 0.000006781 8 7 -0.000006683 -0.000006737 -0.000022472 9 7 -0.000027919 0.000014858 0.000029030 10 6 0.000035890 -0.000039611 0.000022757 11 6 0.000004938 0.000051205 0.000000631 12 6 0.000024112 -0.000004525 -0.000021596 13 6 -0.000019026 0.000002582 -0.000050394 14 6 0.000008760 -0.000000613 -0.000002044 15 6 0.000013556 -0.000022350 0.000001455 16 6 0.000025428 -0.000007015 0.000042389 17 6 0.000036833 0.000002605 0.000055326 18 6 -0.000005294 0.000017409 -0.000010631 19 6 -0.000036261 0.000005435 -0.000036681 20 6 -0.000043496 -0.000009901 -0.000006564 21 6 0.000117356 -0.000011506 0.000029261 22 6 0.000000229 -0.000031218 0.000011124 23 6 0.000077190 0.000015110 0.000013866 24 6 0.000002303 -0.000000029 -0.000013779 25 6 0.000012549 0.000009391 -0.000010972 26 6 -0.000003469 0.000001802 -0.000026740 27 6 -0.000011032 -0.000010258 0.000034613 28 6 -0.000031478 -0.000001831 -0.000024785 29 6 0.000020843 0.000005802 0.000026037 30 6 -0.000005116 0.000014227 0.000026749 31 6 0.000055124 -0.000020441 -0.000050864 32 1 -0.000004943 -0.000017474 0.000010739 33 1 -0.000002743 0.000004571 0.000022810 34 1 -0.000015892 -0.000021837 -0.000002502 35 1 -0.000007566 0.000000443 0.000002832 36 1 -0.000010869 0.000004709 -0.000012069 37 1 -0.000001761 -0.000007902 -0.000007468 38 1 0.000000239 -0.000001301 0.000004232 39 1 0.000001329 0.000001133 -0.000005092 40 1 0.000007081 -0.000002663 -0.000001771 41 1 0.000005104 0.000007486 0.000004107 42 1 -0.000023747 -0.000018858 0.000003060 43 1 0.000005926 -0.000007755 -0.000004833 44 1 -0.000005536 0.000010131 0.000002622 45 1 -0.000006460 -0.000006716 0.000016650 46 1 -0.000009054 0.000002844 -0.000001242 47 1 0.000006241 0.000000065 0.000000259 48 1 0.000003282 0.000005786 0.000001214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117356 RMS 0.000023588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070859 RMS 0.000012230 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.98D-07 DEPred=-1.94D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.26D-02 DXMaxT set to 3.89D-01 ITU= 0 0 0 0 0 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00073 0.00323 0.00446 0.00509 0.00719 Eigenvalues --- 0.00974 0.01079 0.01286 0.01502 0.01572 Eigenvalues --- 0.01723 0.01753 0.01801 0.01927 0.02031 Eigenvalues --- 0.02043 0.02118 0.02125 0.02137 0.02164 Eigenvalues --- 0.02170 0.02172 0.02192 0.02207 0.02212 Eigenvalues --- 0.02234 0.02242 0.02259 0.02263 0.02272 Eigenvalues --- 0.02293 0.02370 0.02459 0.02647 0.02720 Eigenvalues --- 0.03003 0.03558 0.03931 0.04877 0.04980 Eigenvalues --- 0.05429 0.05643 0.05691 0.05863 0.06063 Eigenvalues --- 0.06868 0.07737 0.07817 0.09273 0.12879 Eigenvalues --- 0.14899 0.15922 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16017 Eigenvalues --- 0.16033 0.16068 0.16116 0.16243 0.17178 Eigenvalues --- 0.17411 0.19162 0.19684 0.21978 0.22211 Eigenvalues --- 0.22518 0.22846 0.23338 0.23554 0.23786 Eigenvalues --- 0.24286 0.24539 0.24711 0.24914 0.25001 Eigenvalues --- 0.25031 0.25235 0.25518 0.25980 0.27479 Eigenvalues --- 0.27745 0.28651 0.29190 0.29838 0.30284 Eigenvalues --- 0.31963 0.32460 0.33264 0.33608 0.34332 Eigenvalues --- 0.34402 0.34530 0.34623 0.34881 0.35335 Eigenvalues --- 0.35364 0.35389 0.35453 0.35513 0.35603 Eigenvalues --- 0.35678 0.35832 0.35908 0.35993 0.36507 Eigenvalues --- 0.36570 0.39483 0.41420 0.41983 0.42235 Eigenvalues --- 0.43010 0.43754 0.44927 0.45296 0.45963 Eigenvalues --- 0.46711 0.47027 0.47067 0.47528 0.47794 Eigenvalues --- 0.47996 0.48452 0.48611 0.51188 0.51678 Eigenvalues --- 0.52885 0.53074 0.55137 0.56736 0.60675 Eigenvalues --- 0.62523 0.67395 1.23530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.80770586D-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: 1.14016 0.74628 -1.68799 1.00209 -0.48727 RFO-DIIS coefs: 0.28673 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00167820 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000117 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 3.31986 -0.00003 0.00010 -0.00011 -0.00001 3.31985 R2 3.23346 0.00001 -0.00007 0.00004 -0.00003 3.23343 R3 2.56600 -0.00002 -0.00000 -0.00003 -0.00003 2.56597 R4 2.53844 0.00005 0.00003 0.00005 0.00008 2.53852 R5 2.66686 0.00002 -0.00005 0.00004 -0.00001 2.66685 R6 1.84052 -0.00000 0.00001 -0.00001 0.00001 1.84053 R7 2.57171 0.00002 0.00002 0.00000 0.00002 2.57173 R8 2.73709 0.00002 0.00007 -0.00002 0.00005 2.73714 R9 2.54415 -0.00007 -0.00001 -0.00007 -0.00008 2.54407 R10 2.45781 -0.00001 -0.00000 -0.00001 -0.00001 2.45781 R11 2.60340 -0.00002 0.00004 -0.00004 0.00000 2.60340 R12 2.50969 -0.00001 -0.00004 0.00001 -0.00003 2.50966 R13 2.50302 0.00003 0.00002 0.00001 0.00003 2.50305 R14 2.56128 -0.00000 0.00003 -0.00001 0.00002 2.56130 R15 2.20959 -0.00003 0.00001 -0.00002 -0.00001 2.20958 R16 2.94530 -0.00004 0.00003 -0.00010 -0.00007 2.94524 R17 2.92157 -0.00001 -0.00000 -0.00004 -0.00004 2.92153 R18 2.89027 0.00000 -0.00003 0.00002 -0.00001 2.89026 R19 2.88146 0.00001 -0.00002 0.00002 0.00001 2.88147 R20 2.83687 -0.00001 -0.00005 -0.00000 -0.00005 2.83682 R21 2.07132 0.00002 -0.00005 0.00005 -0.00000 2.07132 R22 2.06709 0.00000 0.00001 -0.00001 -0.00000 2.06709 R23 2.06129 0.00001 0.00001 0.00001 0.00001 2.06131 R24 2.63595 0.00001 -0.00000 0.00002 0.00002 2.63597 R25 2.63926 -0.00004 0.00001 -0.00006 -0.00005 2.63922 R26 2.06150 -0.00001 -0.00001 -0.00000 -0.00001 2.06149 R27 2.06547 0.00001 0.00002 0.00001 0.00003 2.06550 R28 2.06393 0.00001 0.00002 -0.00000 0.00001 2.06395 R29 2.61714 0.00002 0.00004 0.00000 0.00004 2.61717 R30 2.62853 0.00002 -0.00001 0.00003 0.00002 2.62855 R31 2.04998 0.00000 -0.00001 0.00001 0.00000 2.04998 R32 2.60149 0.00001 -0.00000 0.00001 0.00001 2.60150 R33 2.76658 -0.00001 -0.00004 0.00001 -0.00003 2.76655 R34 2.62201 -0.00002 -0.00004 0.00000 -0.00004 2.62197 R35 2.04612 -0.00000 -0.00001 0.00000 -0.00001 2.04612 R36 2.62052 -0.00002 0.00001 -0.00003 -0.00002 2.62050 R37 2.04787 -0.00001 -0.00000 -0.00001 -0.00001 2.04786 R38 2.04363 0.00002 -0.00000 0.00002 0.00002 2.04364 R39 2.04229 0.00000 -0.00001 0.00000 -0.00000 2.04228 R40 2.65374 -0.00002 0.00000 -0.00001 -0.00001 2.65373 R41 2.65287 -0.00003 -0.00004 -0.00000 -0.00004 2.65282 R42 2.04270 0.00001 0.00000 0.00000 0.00001 2.04271 R43 2.61439 0.00000 0.00003 -0.00003 0.00001 2.61440 R44 2.05159 0.00002 -0.00000 0.00002 0.00002 2.05161 R45 2.61663 0.00002 0.00003 -0.00000 0.00003 2.61665 R46 2.04944 0.00001 0.00002 -0.00000 0.00002 2.04945 R47 2.65441 -0.00002 -0.00002 -0.00000 -0.00002 2.65439 R48 2.05002 0.00000 -0.00002 0.00002 0.00000 2.05002 R49 2.65214 -0.00002 0.00000 -0.00001 -0.00001 2.65213 R50 2.05029 0.00000 -0.00002 0.00002 -0.00001 2.05029 R51 2.69056 0.00003 0.00001 0.00002 0.00004 2.69060 A1 1.55717 0.00000 -0.00002 0.00001 -0.00001 1.55717 A2 1.86516 -0.00000 0.00010 -0.00006 0.00004 1.86519 A3 2.09060 -0.00000 -0.00005 0.00003 -0.00002 2.09059 A4 1.91166 0.00001 -0.00005 0.00007 0.00002 1.91168 A5 2.26804 -0.00001 0.00011 -0.00008 0.00002 2.26806 A6 1.95175 0.00000 -0.00000 -0.00001 -0.00001 1.95173 A7 1.77972 0.00001 0.00006 -0.00008 -0.00002 1.77970 A8 1.78495 0.00002 -0.00000 -0.00002 -0.00003 1.78492 A9 1.86426 0.00001 -0.00008 0.00011 0.00002 1.86428 A10 1.89845 0.00001 0.00010 0.00006 0.00016 1.89861 A11 1.93357 -0.00001 0.00007 -0.00013 -0.00007 1.93350 A12 1.92278 -0.00001 0.00001 -0.00000 0.00001 1.92279 A13 1.91423 0.00001 0.00005 0.00002 0.00007 1.91430 A14 1.92948 -0.00001 -0.00013 -0.00005 -0.00018 1.92930 A15 1.93742 -0.00001 -0.00009 0.00002 -0.00008 1.93734 A16 1.95728 -0.00001 0.00000 0.00002 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0.00005 0.00002 3.13750 D97 3.13985 -0.00000 0.00004 -0.00006 -0.00002 3.13983 D98 -0.00065 -0.00000 0.00003 -0.00005 -0.00002 -0.00068 D99 -0.00171 0.00000 0.00003 0.00001 0.00004 -0.00167 D100 3.14097 0.00000 0.00002 0.00002 0.00003 3.14101 D101 3.14057 -0.00000 -0.00013 -0.00003 -0.00016 3.14041 D102 -0.00014 -0.00000 -0.00033 -0.00002 -0.00035 -0.00049 D103 -0.00077 -0.00000 -0.00014 -0.00001 -0.00016 -0.00093 D104 -3.14148 -0.00000 -0.00034 0.00000 -0.00034 3.14136 D105 -3.14021 0.00000 0.00012 0.00003 0.00014 -3.14007 D106 0.00202 0.00000 0.00009 0.00003 0.00012 0.00215 D107 0.00113 0.00000 0.00013 0.00001 0.00014 0.00127 D108 -3.13982 0.00000 0.00011 0.00002 0.00012 -3.13970 D109 -0.00015 -0.00000 0.00006 -0.00001 0.00005 -0.00010 D110 -3.14108 0.00000 -0.00003 0.00001 -0.00002 -3.14110 D111 3.14057 -0.00000 0.00025 -0.00002 0.00023 3.14080 D112 -0.00036 0.00000 0.00017 -0.00000 0.00016 -0.00020 D113 -0.00056 0.00000 -0.00003 0.00001 -0.00002 -0.00057 D114 3.14115 -0.00000 -0.00004 -0.00002 -0.00005 3.14109 D115 3.14038 -0.00000 -0.00000 0.00001 0.00001 3.14038 D116 -0.00110 -0.00000 -0.00001 -0.00002 -0.00003 -0.00113 D117 0.00074 0.00000 0.00005 0.00003 0.00008 0.00082 D118 -3.14063 0.00000 0.00001 0.00005 0.00006 -3.14057 D119 -3.14152 0.00000 0.00013 0.00001 0.00015 -3.14137 D120 0.00031 0.00000 0.00009 0.00004 0.00013 0.00043 D121 -0.00038 -0.00000 -0.00006 -0.00003 -0.00010 -0.00048 D122 3.14098 -0.00000 -0.00002 -0.00006 -0.00008 3.14090 D123 3.14110 -0.00000 -0.00005 -0.00001 -0.00006 3.14104 D124 -0.00073 -0.00000 -0.00001 -0.00003 -0.00004 -0.00077 Item Value Threshold Converged? Maximum Force 0.000071 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.008695 0.000006 NO RMS Displacement 0.001678 0.000004 NO Predicted change in Energy=-1.191320D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755995 -1.461275 2.591231 2 9 0 -3.559411 -1.029552 1.726493 3 9 0 -6.950890 -0.993597 -1.509147 4 8 0 -0.808918 0.389772 -1.203309 5 7 0 -2.248101 1.997660 0.859910 6 7 0 1.598818 -1.026668 0.198533 7 7 0 -2.026351 2.787823 -0.225689 8 7 0 -3.929537 3.411652 0.842412 9 7 0 8.787872 0.601170 -1.731074 10 6 0 -1.522448 -0.148330 -0.111106 11 6 0 -0.843327 -1.504691 0.246892 12 6 0 -1.419731 0.830297 1.081318 13 6 0 -2.986236 -0.387835 -0.484222 14 6 0 -0.757636 -2.412332 -0.975351 15 6 0 0.514783 -1.313799 0.857338 16 6 0 -3.938963 -0.815708 0.440424 17 6 0 -3.441411 -0.173853 -1.787125 18 6 0 2.686810 -0.897769 1.033764 19 6 0 -5.272453 -1.026139 0.131224 20 6 0 -4.769007 -0.372905 -2.151359 21 6 0 -3.389420 2.375311 1.465882 22 6 0 2.412759 -1.096463 2.368151 23 6 0 -5.663402 -0.796945 -1.180169 24 6 0 3.994832 -0.576804 0.459882 25 6 0 -3.063848 3.615636 -0.180349 26 6 0 5.138283 -0.444020 1.264199 27 6 0 4.123456 -0.395096 -0.926166 28 6 0 6.368737 -0.141755 0.708652 29 6 0 5.349767 -0.092710 -1.493652 30 6 0 6.485724 0.036637 -0.679694 31 6 0 7.749853 0.346598 -1.256859 32 1 0 -1.484604 -1.973070 1.002415 33 1 0 -0.378426 1.149335 1.183388 34 1 0 -1.741674 0.372671 2.017679 35 1 0 -0.113670 -1.965249 -1.733951 36 1 0 -1.748172 -2.571844 -1.409024 37 1 0 -0.342780 -3.384468 -0.700157 38 1 0 -1.061085 1.328095 -1.270915 39 1 0 -2.719406 0.152948 -2.527872 40 1 0 -5.976286 -1.353618 0.886036 41 1 0 -5.111032 -0.204691 -3.165798 42 1 0 -3.770134 1.876477 2.346651 43 1 0 3.085937 -1.058364 3.212757 44 1 0 -3.187342 4.399246 -0.914627 45 1 0 5.067693 -0.579017 2.339124 46 1 0 3.241561 -0.495334 -1.549388 47 1 0 7.245596 -0.041983 1.339531 48 1 0 5.438822 0.045374 -2.566104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422317 0.000000 3 F 8.742305 4.687514 0.000000 4 O 4.502650 4.261858 6.303259 0.000000 5 N 4.897580 3.410940 6.056094 2.985536 0.000000 6 N 2.573760 5.379777 8.718645 3.125485 4.937891 7 N 5.807867 4.553420 6.340149 2.861562 1.360903 8 N 6.982693 4.543444 5.836491 4.801562 2.197022 9 N 9.351312 12.925533 15.820908 9.613615 11.421737 10 C 3.770643 2.881413 5.668949 1.411236 2.464694 11 C 2.838246 3.129231 6.375517 2.386055 3.823041 12 C 3.502131 2.907493 6.374230 2.405552 1.448431 13 C 4.961349 2.372254 4.139553 2.421255 2.835863 14 C 3.989498 4.130616 6.376060 2.811829 5.003768 15 C 1.756791 4.175558 7.838307 2.983389 4.312690 16 C 5.204360 1.357852 3.592238 3.735267 3.309082 17 C 6.200458 3.618239 3.614650 2.754730 3.625776 18 C 2.543873 6.285899 9.967991 4.345385 5.724254 19 C 6.525578 2.340814 2.347131 4.869182 4.338323 20 C 7.362225 4.114856 2.357606 4.142799 4.587187 21 C 5.759363 3.419050 5.734492 4.210218 1.346266 22 C 1.711058 6.006914 10.135184 5.034225 5.794135 23 C 7.474855 3.595771 1.343325 4.997484 4.861689 24 C 3.976807 7.673062 11.129224 5.174600 6.764769 25 C 6.931658 5.045731 6.174126 4.066615 2.089361 26 C 4.690444 8.729630 12.415377 6.492534 7.789988 27 C 4.984838 8.152643 11.105819 5.002113 7.036482 28 C 6.065320 10.019596 13.529846 7.446935 8.879745 29 C 6.297776 9.519478 12.333613 6.184374 8.224141 30 C 6.765536 10.384182 13.501554 7.321931 9.082713 31 C 8.184757 11.776826 14.763862 8.559047 10.352091 32 H 2.794022 2.391514 6.094882 3.302240 4.045976 33 H 3.175566 3.893736 7.418840 2.541374 2.078455 34 H 3.151297 2.314127 6.437477 3.353370 2.058515 35 H 4.440440 4.972256 6.909574 2.512185 5.195051 36 H 4.848325 3.935825 5.437753 3.113790 5.126242 37 H 3.967268 4.667009 7.073743 3.836057 5.918729 38 H 5.098876 4.559012 6.335362 0.973965 2.529375 39 H 6.394478 4.494834 4.500869 2.336775 3.886149 40 H 6.945710 2.579277 2.610818 5.840074 5.013093 41 H 8.315311 5.198311 2.598451 4.765809 5.408609 42 H 5.629055 2.978927 5.763828 4.856059 2.131119 43 H 2.444843 6.809586 11.092270 6.063714 6.582335 44 H 7.885852 6.048620 6.603068 4.670773 3.130300 45 H 4.408250 8.660556 12.626456 6.929786 7.896086 46 H 4.925018 7.567695 10.204701 4.160475 6.492774 47 H 6.759886 10.856943 14.510711 8.457401 9.722163 48 H 7.127198 10.027465 12.478044 6.403911 8.639316 6 7 8 9 10 6 N 0.000000 7 N 5.279410 0.000000 8 N 7.118706 2.269827 0.000000 9 N 7.619431 11.135307 13.276073 0.000000 10 C 3.257247 2.981282 4.401903 10.463686 0.000000 11 C 2.488960 4.477562 5.835217 10.055197 1.558551 12 C 3.652297 2.430672 3.608268 10.590430 1.546007 13 C 4.679422 3.327615 4.133506 11.881178 1.529462 14 C 2.975053 5.404928 6.876337 10.038377 2.541174 15 C 1.300616 4.945060 6.487071 8.877555 2.538998 16 C 5.547075 4.133670 4.246441 12.988274 2.566929 17 C 5.483981 3.634832 4.473095 12.253944 2.547963 18 C 1.377662 6.114221 7.898340 6.863971 4.426086 19 C 6.871601 5.021043 4.690757 14.276170 3.858992 20 C 6.818988 4.606578 4.897983 13.598324 3.840991 21 C 6.169454 2.211229 1.324555 12.714344 3.513010 22 C 2.318322 6.443709 7.929420 7.767089 4.746738 23 C 7.395501 5.195165 4.980905 14.529196 4.325633 24 C 2.451849 6.931477 8.879737 5.400106 5.563272 25 C 6.590524 1.328055 1.355384 12.327003 4.067942 26 C 3.742049 7.999785 9.862528 4.835657 6.807659 27 C 2.835071 6.960013 9.081294 4.837065 5.709767 28 C 4.878055 8.940522 10.894909 3.515169 7.933652 29 C 4.219643 8.019497 10.190350 3.515451 7.010126 30 C 5.077770 8.957152 11.053741 2.593064 8.030461 31 C 6.468327 10.129021 12.256004 1.169260 9.355921 32 H 3.324063 4.946497 5.915955 10.937204 2.137998 33 H 3.100714 2.717683 4.224302 9.634085 2.160656 34 H 4.052941 3.308580 3.924717 11.179298 2.202550 35 H 2.747370 5.340871 7.078810 9.264122 2.814156 36 H 4.021710 5.495790 6.754964 11.008177 2.758435 37 H 3.183813 6.415350 7.837831 10.015832 3.494451 38 H 3.844382 2.038393 4.127394 9.886461 1.933350 39 H 5.241359 3.566923 4.841733 11.543536 2.713713 40 H 7.613262 5.830047 5.186413 15.121204 4.720560 41 H 7.550924 5.207172 5.526266 13.995976 4.712988 42 H 6.470573 3.238559 2.155205 13.264907 3.897757 43 H 3.361261 7.263027 8.649650 7.727068 5.754427 44 H 7.320315 2.102194 2.147878 12.589587 4.908968 45 H 4.100685 8.260711 9.955689 5.639068 7.044081 46 H 2.456857 6.346826 8.509400 5.656580 4.988471 47 H 5.844448 9.819711 11.707191 3.495837 8.887870 48 H 4.851610 8.290198 10.522165 3.496043 7.384024 11 12 13 14 15 11 C 0.000000 12 C 2.545717 0.000000 13 C 2.524669 2.527587 0.000000 14 C 1.524807 3.896524 3.050649 0.000000 15 C 1.501182 2.896491 3.861908 2.486880 0.000000 16 C 3.177280 3.076785 1.394895 3.830727 4.500863 17 C 3.557864 3.650133 1.396614 3.587815 4.893275 18 C 3.667341 4.455576 5.894724 4.265519 2.218538 19 C 4.456405 4.380924 2.452141 4.850734 5.839700 20 C 4.737458 4.807862 2.440869 4.651167 6.152721 21 C 4.798222 2.532712 3.405941 5.983931 5.405799 22 C 3.907491 4.478429 6.147141 4.791860 2.435591 23 C 5.076468 5.076513 2.796235 5.168943 6.525990 24 C 4.930935 5.628820 7.047152 5.292920 3.579368 25 C 5.597410 3.471749 4.015737 6.502849 6.179218 26 C 6.159512 6.683179 8.310712 6.606943 4.722161 27 C 5.222662 6.021504 7.123418 5.281734 4.128853 28 C 7.354229 7.857735 9.433929 7.666588 5.971982 29 C 6.586168 7.301269 8.402083 6.553598 5.513192 30 C 7.546472 8.138015 9.483481 7.651870 6.311757 31 C 8.918031 9.475353 10.788882 8.948089 7.718354 32 H 1.096097 2.805227 2.641582 2.152439 2.110269 33 H 2.852545 1.093856 3.456080 4.182037 2.640296 34 H 2.732617 1.090798 2.895999 4.205092 3.046666 35 H 2.160614 4.176914 3.507377 1.090893 2.744835 36 H 2.167861 4.228976 2.675436 1.093014 3.440936 37 H 2.163565 4.700821 4.001787 1.092193 2.729263 38 H 3.221154 2.430932 2.696203 3.764337 3.740645 39 H 3.737212 3.895409 2.130763 3.583228 4.906218 40 H 5.174803 5.056659 3.427935 5.640917 6.491254 41 H 5.616917 5.721442 3.426244 5.350121 7.004680 42 H 4.940393 2.867046 3.708833 6.205218 5.545848 43 H 4.943145 5.330208 7.140627 5.843503 3.496295 44 H 6.457554 4.454845 4.810596 7.232203 7.034521 45 H 6.338333 6.756842 8.536604 6.948471 4.844026 46 H 4.575121 5.514123 6.319144 4.471909 3.727940 47 H 8.292409 8.712947 10.398849 8.661925 6.866867 48 H 7.055569 7.807660 8.689276 6.853240 6.149266 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.652793 6.785025 0.000000 19 C 1.384949 2.785529 8.011301 0.000000 20 C 2.757242 1.390970 8.124635 2.427006 0.000000 21 C 3.396493 4.133157 6.915226 4.110594 4.747670 22 C 6.643744 7.238014 1.376653 8.004454 8.516294 23 C 2.366509 2.386186 8.639312 1.387488 1.386709 24 C 7.937415 7.778761 1.463994 9.283991 9.146859 25 C 4.559386 4.133342 7.410463 5.149864 4.764547 26 C 9.122124 9.110144 2.503738 10.488371 10.479765 27 C 8.188228 7.616916 2.481523 9.476255 8.976496 28 C 10.333191 10.122694 3.772776 11.689006 11.501410 29 C 9.515455 8.796450 3.758629 10.786245 10.143997 30 C 10.519280 9.990932 4.270924 11.833926 11.357926 31 C 11.868451 11.215901 5.694717 13.167826 12.571383 32 H 2.771136 3.853285 4.307895 4.000431 4.826397 33 H 4.134104 4.467287 3.688997 5.458135 5.719699 34 H 2.954328 4.202895 4.711006 4.240493 5.205910 35 H 4.547770 3.779654 4.079516 5.565415 4.937808 36 H 3.362147 2.959794 5.332805 4.145133 3.809441 37 H 4.564206 4.592501 4.285857 5.527621 5.546799 38 H 3.975771 2.861516 4.930794 5.024344 4.173400 39 H 3.352073 1.084802 6.558691 3.870283 2.149220 40 H 2.153741 3.868233 8.676339 1.082757 3.412490 41 H 3.840824 2.165485 8.883863 3.401645 1.083681 42 H 3.303039 4.626015 7.149283 3.948450 5.127334 43 H 7.556053 8.269671 2.221059 8.908399 9.536442 44 H 5.440299 4.662514 8.146181 5.905616 5.177315 45 H 9.207656 9.465461 2.733893 10.582692 10.815155 46 H 7.458010 6.694922 2.672522 8.694518 8.034087 47 H 11.247284 11.135775 4.648482 12.614679 12.515850 48 H 9.885521 8.917029 4.628405 11.097529 10.224810 21 22 23 24 25 21 C 0.000000 22 C 6.821480 0.000000 23 C 4.715484 8.826362 0.000000 24 C 8.015871 2.532684 9.798965 0.000000 25 C 2.086739 7.661068 5.218065 8.234769 0.000000 26 C 8.983931 3.012121 11.080428 1.404292 9.265122 27 C 8.357054 3.777688 9.798397 1.403813 8.264355 28 C 10.105971 4.394902 12.197101 2.426227 10.192251 29 C 9.551092 4.954499 11.040114 2.426210 9.287923 30 C 10.372625 5.211748 12.187969 2.807042 10.210431 31 C 11.645273 6.611179 13.462131 4.230846 11.348199 32 H 4.769857 4.221744 4.858939 5.680504 5.926768 33 H 3.263266 3.773326 6.107813 4.756932 3.892803 34 H 2.651436 4.420464 5.193667 6.019613 4.134767 35 H 6.309510 4.895393 5.698344 4.860090 6.501039 36 H 5.952572 5.810091 4.304842 6.360432 6.444033 37 H 6.866497 4.716193 5.935883 5.295616 7.528338 38 H 3.742708 5.584700 5.070045 5.673323 3.230053 39 H 4.619294 7.202166 3.374272 7.385134 4.197584 40 H 4.575260 8.522844 2.162634 10.010406 5.857727 41 H 5.574300 9.382286 2.144435 9.808200 5.262963 42 H 1.081450 6.860540 4.813534 8.359018 3.147895 43 H 7.534716 1.080731 9.793726 2.938760 8.436783 44 H 3.131130 8.505327 5.762100 8.844997 1.080953 45 H 9.000742 2.705045 11.295544 2.163928 9.490249 46 H 7.829582 4.049121 8.917715 2.147376 7.650655 47 H 10.907008 5.052355 13.174258 3.409880 11.044132 48 H 9.981151 5.899807 11.220058 3.410103 9.525440 26 27 28 29 30 26 C 0.000000 27 C 2.414532 0.000000 28 C 1.383479 2.788924 0.000000 29 C 2.788169 1.384672 2.427107 0.000000 30 C 2.413576 2.414011 1.404640 1.403444 0.000000 31 C 3.714984 3.716211 2.451367 2.451423 1.423804 32 H 6.802144 6.136755 8.069385 7.514968 8.390145 33 H 5.742768 5.205999 6.885964 6.443712 7.199008 34 H 6.969112 6.607226 8.231461 7.926826 8.664803 35 H 6.235868 4.590331 7.163312 5.780423 6.976461 36 H 7.687459 6.280717 8.733504 7.518911 8.667938 37 H 6.522804 5.379097 7.585802 6.623473 7.637594 38 H 6.928156 5.474276 7.828243 6.570184 7.679305 39 H 8.745253 7.049154 9.651750 8.138889 9.389553 40 H 11.158136 10.305708 12.405630 11.641833 12.636692 41 H 11.168285 9.504103 12.116122 10.594193 11.862701 42 H 9.269105 8.841953 10.466757 10.089511 10.850179 43 H 2.895932 4.318223 4.229361 5.311093 5.282874 44 H 9.875249 8.742632 10.703942 9.664118 10.613941 45 H 1.085667 3.404046 2.131280 3.873789 3.391623 46 H 3.393591 1.084524 3.873370 2.147032 3.400581 47 H 2.146643 3.873735 1.084825 3.409350 2.158902 48 H 3.873119 2.147929 3.409367 1.084965 2.157457 31 32 33 34 35 31 C 0.000000 32 H 9.785723 0.000000 33 H 8.524559 3.317498 0.000000 34 H 10.040536 2.568919 1.776990 0.000000 35 H 8.210192 3.060591 4.275698 4.710731 0.000000 36 H 9.937452 2.498606 4.737508 4.518020 1.773452 37 H 8.928688 2.488887 4.909622 4.843514 1.770707 38 H 8.865447 4.030519 2.553739 3.491545 3.458050 39 H 10.547908 4.302047 4.499603 4.654704 3.450642 40 H 13.996057 4.535688 6.139155 4.710905 6.450479 41 H 13.013467 5.801046 6.568590 6.209215 5.488476 42 H 12.167001 4.674359 3.658634 2.546430 6.691778 43 H 6.610862 5.158696 4.581930 5.175123 5.960692 44 H 11.668904 6.868826 4.780544 5.186684 7.115163 45 H 4.580594 6.831016 5.829506 6.883060 6.734843 46 H 4.595555 5.570641 4.824656 6.189509 3.667736 47 H 2.673296 8.947577 7.718117 9.022352 8.203904 48 H 2.673148 8.046258 7.008409 8.525123 5.963661 36 37 38 39 40 36 H 0.000000 37 H 1.771433 0.000000 38 H 3.962410 4.801039 0.000000 39 H 3.101550 4.637047 2.389757 0.000000 40 H 4.962693 6.194897 6.000269 4.952956 0.000000 41 H 4.471967 6.239118 4.726742 2.500946 4.299542 42 H 6.162872 6.979064 4.552632 5.275941 4.175406 43 H 6.857120 5.698926 6.557155 8.253733 9.360806 44 H 7.135247 8.289978 3.752317 4.566461 6.641991 45 H 8.029695 6.810360 7.364195 9.212076 11.166062 46 H 5.406388 4.681430 4.681367 6.075428 9.572702 47 H 9.738717 8.539085 8.814334 10.690934 13.294517 48 H 7.735733 6.976568 6.750680 8.159027 12.007462 41 42 43 44 45 41 H 0.000000 42 H 6.042878 0.000000 43 H 10.421373 7.507939 0.000000 44 H 5.473993 4.164126 9.283040 0.000000 45 H 11.578028 9.172606 2.218189 10.174262 0.000000 46 H 8.512523 8.364716 4.797838 8.104975 4.296777 47 H 13.153353 11.226802 4.673839 11.560793 2.455779 48 H 10.569843 10.596838 6.336366 9.802769 4.958716 46 47 48 46 H 0.000000 47 H 4.958193 0.000000 48 H 2.480733 4.304189 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936281 0.0606502 0.0594655 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6008266369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= 0.000056 -0.000049 0.000078 Rot= 1.000000 -0.000080 -0.000004 -0.000001 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1353 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 812 242. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599512 A.U. after 8 cycles NFock= 8 Conv=0.34D-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 -0.000026012 0.000006850 -0.000032571 2 9 -0.000003815 -0.000005170 -0.000012479 3 9 -0.000020172 0.000000182 -0.000004865 4 8 0.000006057 0.000021504 -0.000007163 5 7 -0.000035022 0.000001802 0.000017500 6 7 0.000003946 0.000012085 0.000016049 7 7 -0.000024103 -0.000011010 -0.000005671 8 7 0.000006693 -0.000012032 -0.000025623 9 7 -0.000014542 -0.000021179 0.000018655 10 6 0.000025607 -0.000026051 0.000015262 11 6 -0.000001591 0.000035503 -0.000014512 12 6 0.000013889 0.000005241 -0.000000330 13 6 -0.000025523 0.000002490 -0.000032352 14 6 0.000006702 -0.000010947 -0.000006059 15 6 0.000012396 -0.000013744 0.000014875 16 6 0.000006681 -0.000009421 0.000022003 17 6 0.000018997 0.000000647 0.000027955 18 6 -0.000013311 0.000007821 -0.000007681 19 6 -0.000011927 0.000005273 -0.000018445 20 6 -0.000029736 -0.000006903 -0.000000915 21 6 0.000067456 -0.000012441 0.000025881 22 6 0.000009897 -0.000018322 0.000010019 23 6 0.000036346 0.000009627 -0.000005531 24 6 0.000009028 0.000000269 -0.000004777 25 6 0.000003517 0.000038058 0.000002889 26 6 0.000001674 0.000003911 -0.000016942 27 6 -0.000006350 -0.000000340 0.000006804 28 6 -0.000025500 -0.000007851 -0.000009768 29 6 0.000011389 -0.000000769 0.000024981 30 6 0.000003855 -0.000014705 0.000009694 31 6 0.000023926 0.000048880 -0.000026488 32 1 -0.000008516 -0.000008829 0.000009776 33 1 -0.000000963 -0.000000014 0.000012551 34 1 -0.000004758 -0.000013167 -0.000001320 35 1 -0.000003343 0.000004000 0.000002175 36 1 -0.000004117 0.000004156 -0.000008309 37 1 -0.000001554 -0.000002967 -0.000006861 38 1 -0.000002051 -0.000002864 0.000000729 39 1 0.000002483 0.000002240 0.000000899 40 1 0.000002478 -0.000002458 -0.000002726 41 1 0.000003220 0.000006223 0.000001220 42 1 -0.000014804 -0.000019504 0.000000332 43 1 0.000005416 -0.000005903 -0.000004598 44 1 -0.000003232 0.000008765 0.000003170 45 1 -0.000005119 -0.000005723 0.000010625 46 1 -0.000004025 0.000003530 0.000002161 47 1 0.000005606 -0.000001377 0.000001243 48 1 0.000002828 0.000004632 -0.000001459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067456 RMS 0.000015264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045851 RMS 0.000008380 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= -1.46D-07 DEPred=-1.19D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.33D-03 DXMaxT set to 3.89D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00068 0.00283 0.00444 0.00499 0.00708 Eigenvalues --- 0.00969 0.01055 0.01287 0.01488 0.01560 Eigenvalues --- 0.01716 0.01801 0.01837 0.02030 0.02037 Eigenvalues --- 0.02053 0.02118 0.02125 0.02138 0.02155 Eigenvalues --- 0.02170 0.02172 0.02192 0.02207 0.02213 Eigenvalues --- 0.02234 0.02240 0.02258 0.02264 0.02272 Eigenvalues --- 0.02341 0.02457 0.02563 0.02651 0.02796 Eigenvalues --- 0.03154 0.03910 0.04773 0.04946 0.05002 Eigenvalues --- 0.05432 0.05648 0.05671 0.05884 0.06070 Eigenvalues --- 0.06738 0.07768 0.07874 0.09281 0.12616 Eigenvalues --- 0.14961 0.15924 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16008 0.16016 Eigenvalues --- 0.16032 0.16048 0.16079 0.16211 0.17106 Eigenvalues --- 0.17535 0.19175 0.19730 0.21980 0.22321 Eigenvalues --- 0.22526 0.22884 0.23285 0.23647 0.23795 Eigenvalues --- 0.24211 0.24326 0.24716 0.24906 0.25003 Eigenvalues --- 0.25030 0.25182 0.25494 0.25893 0.27274 Eigenvalues --- 0.27683 0.28471 0.28990 0.29837 0.30158 Eigenvalues --- 0.32096 0.32597 0.33234 0.33952 0.34349 Eigenvalues --- 0.34517 0.34564 0.34613 0.34835 0.35279 Eigenvalues --- 0.35363 0.35380 0.35427 0.35528 0.35576 Eigenvalues --- 0.35672 0.35778 0.35908 0.35980 0.36491 Eigenvalues --- 0.37357 0.39581 0.41423 0.41897 0.42233 Eigenvalues --- 0.43009 0.43860 0.44846 0.45350 0.45861 Eigenvalues --- 0.46687 0.47018 0.47104 0.47471 0.47708 Eigenvalues --- 0.47967 0.48099 0.48929 0.49549 0.51862 Eigenvalues --- 0.52747 0.53016 0.54522 0.55663 0.59916 Eigenvalues --- 0.61943 0.65296 1.22911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.99691697D-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: 1.21206 0.10065 0.22414 -1.34327 0.80643 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00143031 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31985 -0.00003 0.00001 -0.00005 -0.00004 3.31981 R2 3.23343 0.00001 -0.00004 0.00003 -0.00000 3.23343 R3 2.56597 -0.00001 -0.00002 -0.00001 -0.00003 2.56594 R4 2.53852 0.00002 0.00007 -0.00000 0.00007 2.53858 R5 2.66685 0.00001 -0.00002 0.00002 -0.00000 2.66685 R6 1.84053 -0.00000 0.00001 -0.00000 0.00000 1.84053 R7 2.57173 0.00002 0.00003 -0.00000 0.00003 2.57176 R8 2.73714 0.00000 0.00007 -0.00003 0.00004 2.73718 R9 2.54407 -0.00005 -0.00007 -0.00002 -0.00008 2.54399 R10 2.45781 -0.00001 -0.00001 -0.00000 -0.00001 2.45780 R11 2.60340 -0.00001 0.00001 -0.00002 -0.00001 2.60340 R12 2.50966 0.00000 -0.00004 0.00003 -0.00001 2.50965 R13 2.50305 0.00002 0.00003 0.00000 0.00003 2.50308 R14 2.56130 -0.00001 0.00002 -0.00001 0.00000 2.56131 R15 2.20958 -0.00002 -0.00001 -0.00001 -0.00001 2.20957 R16 2.94524 -0.00003 -0.00002 -0.00007 -0.00009 2.94515 R17 2.92153 -0.00000 -0.00001 -0.00002 -0.00003 2.92150 R18 2.89026 0.00002 0.00002 0.00002 0.00004 2.89030 R19 2.88147 0.00001 -0.00000 0.00002 0.00001 2.88148 R20 2.83682 -0.00000 -0.00005 0.00001 -0.00003 2.83679 R21 2.07132 0.00002 -0.00001 0.00002 0.00001 2.07134 R22 2.06709 0.00000 0.00000 -0.00000 -0.00000 2.06709 R23 2.06131 0.00000 0.00002 0.00000 0.00002 2.06133 R24 2.63597 0.00001 0.00002 -0.00000 0.00002 2.63599 R25 2.63922 -0.00002 -0.00003 -0.00002 -0.00005 2.63917 R26 2.06149 -0.00001 -0.00002 0.00001 -0.00001 2.06148 R27 2.06550 0.00001 0.00003 -0.00001 0.00002 2.06552 R28 2.06395 0.00000 0.00002 -0.00001 0.00001 2.06396 R29 2.61717 0.00001 0.00005 -0.00002 0.00003 2.61720 R30 2.62855 0.00002 0.00002 0.00001 0.00003 2.62858 R31 2.04998 -0.00000 -0.00001 0.00001 0.00000 2.04998 R32 2.60150 0.00000 0.00000 0.00001 0.00001 2.60151 R33 2.76655 0.00000 -0.00003 0.00002 -0.00001 2.76653 R34 2.62197 -0.00001 -0.00005 0.00002 -0.00003 2.62194 R35 2.04612 -0.00000 -0.00001 0.00000 -0.00000 2.04611 R36 2.62050 -0.00002 -0.00002 -0.00001 -0.00003 2.62047 R37 2.04786 -0.00000 -0.00001 0.00000 -0.00001 2.04785 R38 2.04364 0.00001 0.00002 -0.00000 0.00002 2.04366 R39 2.04228 0.00000 -0.00000 -0.00000 -0.00000 2.04228 R40 2.65373 -0.00001 -0.00002 0.00001 -0.00001 2.65372 R41 2.65282 -0.00001 -0.00005 0.00002 -0.00004 2.65279 R42 2.04271 0.00001 0.00001 -0.00000 0.00001 2.04272 R43 2.61440 -0.00000 0.00002 -0.00002 0.00000 2.61440 R44 2.05161 0.00001 0.00002 -0.00000 0.00002 2.05164 R45 2.61665 0.00001 0.00003 -0.00001 0.00002 2.61667 R46 2.04945 0.00000 0.00002 -0.00001 0.00001 2.04947 R47 2.65439 -0.00001 -0.00003 0.00001 -0.00002 2.65436 R48 2.05002 0.00000 -0.00000 0.00001 0.00001 2.05003 R49 2.65213 -0.00001 -0.00001 -0.00000 -0.00002 2.65211 R50 2.05029 0.00000 -0.00001 0.00001 0.00000 2.05029 R51 2.69060 0.00002 0.00005 -0.00001 0.00004 2.69064 A1 1.55717 0.00000 -0.00000 -0.00000 -0.00000 1.55717 A2 1.86519 -0.00000 0.00006 -0.00004 0.00003 1.86522 A3 2.09059 0.00001 -0.00003 0.00005 0.00002 2.09061 A4 1.91168 0.00000 -0.00001 0.00001 0.00000 1.91168 A5 2.26806 -0.00001 0.00005 -0.00005 0.00000 2.26806 A6 1.95173 0.00001 0.00001 -0.00002 -0.00001 1.95172 A7 1.77970 0.00001 0.00003 -0.00003 0.00001 1.77971 A8 1.78492 0.00002 0.00001 -0.00001 -0.00000 1.78492 A9 1.86428 0.00001 -0.00004 0.00007 0.00002 1.86431 A10 1.89861 -0.00001 0.00006 0.00005 0.00011 1.89872 A11 1.93350 -0.00000 0.00003 -0.00004 -0.00001 1.93349 A12 1.92279 -0.00001 0.00004 -0.00005 -0.00002 1.92277 A13 1.91430 -0.00000 0.00005 -0.00002 0.00003 1.91433 A14 1.92930 0.00001 -0.00013 0.00000 -0.00013 1.92916 A15 1.93734 0.00000 -0.00009 0.00005 -0.00004 1.93730 A16 1.95730 -0.00001 0.00003 -0.00002 0.00001 1.95731 A17 1.84967 0.00000 0.00013 -0.00006 0.00007 1.84974 A18 1.92923 0.00001 0.00011 -0.00001 0.00010 1.92933 A19 1.90819 -0.00000 -0.00011 0.00004 -0.00008 1.90812 A20 1.87899 -0.00000 -0.00006 -0.00000 -0.00006 1.87893 A21 1.93293 0.00001 0.00008 -0.00003 0.00005 1.93298 A22 1.90036 -0.00001 -0.00006 0.00006 -0.00000 1.90035 A23 1.87606 0.00000 -0.00001 -0.00002 -0.00003 1.87603 A24 1.89636 0.00001 0.00019 -0.00000 0.00018 1.89654 A25 1.95726 -0.00001 -0.00020 0.00001 -0.00019 1.95707 A26 1.89993 -0.00000 0.00001 -0.00001 0.00000 1.89993 A27 2.14124 0.00000 0.00002 -0.00001 0.00001 2.14125 A28 2.11240 -0.00000 0.00000 -0.00001 -0.00001 2.11239 A29 2.02951 -0.00000 -0.00003 0.00003 -0.00000 2.02951 A30 1.92477 -0.00001 0.00004 -0.00002 0.00002 1.92479 A31 1.93262 -0.00000 -0.00004 -0.00000 -0.00004 1.93258 A32 1.92751 0.00001 0.00004 -0.00000 0.00004 1.92755 A33 1.89533 0.00000 -0.00005 0.00001 -0.00004 1.89529 A34 1.89207 0.00000 0.00001 0.00002 0.00003 1.89210 A35 1.89052 -0.00000 -0.00002 0.00001 -0.00001 1.89051 A36 1.98671 0.00000 -0.00001 0.00003 0.00002 1.98673 A37 2.11167 -0.00001 -0.00015 0.00000 -0.00015 2.11152 A38 2.18479 0.00001 0.00016 -0.00003 0.00013 2.18492 A39 2.07742 0.00001 0.00004 0.00000 0.00004 2.07746 A40 2.04504 0.00000 -0.00004 0.00003 -0.00001 2.04502 A41 2.16066 -0.00001 0.00001 -0.00003 -0.00002 2.16063 A42 2.13344 0.00001 0.00002 0.00000 0.00002 2.13346 A43 2.05586 -0.00000 0.00005 -0.00003 0.00001 2.05587 A44 2.09387 -0.00000 -0.00007 0.00003 -0.00004 2.09383 A45 2.00087 -0.00000 -0.00002 0.00002 -0.00000 2.00086 A46 2.08112 -0.00001 -0.00002 -0.00001 -0.00003 2.08109 A47 2.20120 0.00001 0.00004 -0.00001 0.00003 2.20123 A48 2.04565 0.00000 -0.00000 0.00001 0.00001 2.04566 A49 2.11321 -0.00000 -0.00003 -0.00001 -0.00005 2.11316 A50 2.12432 0.00000 0.00003 0.00000 0.00004 2.12436 A51 2.06685 -0.00000 -0.00000 -0.00002 -0.00002 2.06683 A52 2.12251 -0.00000 -0.00000 -0.00000 -0.00000 2.12250 A53 2.09383 0.00000 0.00000 0.00002 0.00003 2.09385 A54 1.93190 -0.00001 0.00001 0.00000 0.00001 1.93191 A55 2.13607 0.00001 0.00007 -0.00002 0.00005 2.13612 A56 2.21517 0.00000 -0.00007 0.00001 -0.00006 2.21511 A57 1.92826 -0.00001 0.00002 -0.00002 -0.00000 1.92826 A58 2.10453 0.00001 -0.00001 0.00004 0.00003 2.10456 A59 2.25033 -0.00000 -0.00001 -0.00001 -0.00003 2.25031 A60 2.06842 -0.00000 0.00001 -0.00002 -0.00001 2.06841 A61 2.08451 0.00000 -0.00002 0.00001 -0.00001 2.08451 A62 2.13025 0.00000 0.00001 0.00001 0.00002 2.13027 A63 2.12200 0.00000 0.00004 -0.00002 0.00002 2.12203 A64 2.09125 -0.00000 -0.00001 0.00000 -0.00001 2.09125 A65 2.06993 -0.00000 -0.00003 0.00002 -0.00002 2.06991 A66 2.01630 -0.00003 -0.00004 0.00002 -0.00002 2.01629 A67 2.11522 0.00002 0.00004 -0.00000 0.00004 2.11526 A68 2.15162 0.00001 -0.00001 -0.00001 -0.00002 2.15161 A69 2.11163 0.00000 0.00001 -0.00000 0.00000 2.11164 A70 2.09716 -0.00000 -0.00000 -0.00001 -0.00001 2.09714 A71 2.07439 0.00000 -0.00000 0.00001 0.00001 2.07440 A72 2.11071 -0.00000 0.00002 -0.00002 0.00000 2.11071 A73 2.07249 -0.00000 -0.00000 0.00000 -0.00000 2.07249 A74 2.09999 0.00001 -0.00002 0.00002 -0.00000 2.09999 A75 2.09292 0.00001 0.00004 -0.00001 0.00003 2.09295 A76 2.10071 -0.00000 -0.00001 0.00001 -0.00000 2.10071 A77 2.08956 -0.00001 -0.00002 -0.00000 -0.00003 2.08953 A78 2.09355 0.00001 0.00001 0.00001 0.00002 2.09358 A79 2.10087 -0.00000 0.00000 -0.00002 -0.00001 2.10086 A80 2.08876 -0.00001 -0.00002 0.00000 -0.00001 2.08875 A81 2.08763 -0.00001 -0.00005 0.00001 -0.00004 2.08758 A82 2.09701 0.00001 0.00003 0.00000 0.00003 2.09704 A83 2.09855 0.00000 0.00002 -0.00001 0.00001 2.09856 A84 3.14182 -0.00002 0.00008 -0.00030 -0.00023 3.14159 A85 3.14157 0.00003 -0.00016 0.00098 0.00081 3.14238 D1 0.00803 -0.00001 -0.00010 -0.00018 -0.00028 0.00774 D2 -3.12792 -0.00000 0.00013 -0.00014 -0.00001 -3.12793 D3 -0.00679 0.00001 0.00013 0.00016 0.00030 -0.00649 D4 -3.13749 0.00000 0.00028 0.00006 0.00035 -3.13714 D5 -2.87312 0.00000 0.00088 -0.00034 0.00054 -2.87258 D6 -0.79801 -0.00001 0.00093 -0.00035 0.00059 -0.79742 D7 1.32604 -0.00000 0.00082 -0.00033 0.00049 1.32652 D8 3.00312 0.00001 -0.00007 0.00023 0.00016 3.00327 D9 0.01649 0.00001 -0.00018 0.00017 -0.00001 0.01648 D10 -1.03713 -0.00000 -0.00007 -0.00006 -0.00012 -1.03726 D11 1.04697 0.00000 0.00017 -0.00004 0.00013 1.04710 D12 3.10247 0.00000 0.00014 -0.00004 0.00011 3.10258 D13 1.91354 -0.00000 0.00005 0.00004 0.00009 1.91363 D14 -2.28554 0.00001 0.00029 0.00005 0.00034 -2.28521 D15 -0.23004 0.00000 0.00026 0.00005 0.00032 -0.22972 D16 -0.02349 0.00000 0.00022 -0.00006 0.00017 -0.02332 D17 3.12806 -0.00001 0.00008 -0.00025 -0.00017 3.12789 D18 -2.98943 0.00000 0.00012 -0.00015 -0.00003 -2.98946 D19 0.16212 -0.00001 -0.00002 -0.00034 -0.00036 0.16175 D20 -0.00680 0.00001 0.00003 0.00015 0.00018 -0.00662 D21 3.12887 0.00000 -0.00021 0.00010 -0.00010 3.12876 D22 0.00140 0.00000 0.00008 -0.00002 0.00006 0.00146 D23 3.14009 -0.00000 -0.00008 -0.00006 -0.00014 3.13995 D24 -0.00485 -0.00001 0.00008 -0.00023 -0.00015 -0.00500 D25 3.12780 -0.00000 0.00006 -0.00001 0.00005 3.12784 D26 0.01888 -0.00001 -0.00016 -0.00008 -0.00024 0.01864 D27 -3.13323 0.00001 -0.00001 0.00013 0.00012 -3.13311 D28 -0.00855 0.00001 0.00004 0.00020 0.00025 -0.00830 D29 -3.14098 0.00000 0.00007 -0.00003 0.00005 -3.14094 D30 -0.94218 -0.00000 -0.00004 0.00041 0.00037 -0.94181 D31 1.22534 0.00000 0.00005 0.00043 0.00048 1.22581 D32 -3.01222 -0.00000 0.00007 0.00038 0.00045 -3.01177 D33 -3.00150 0.00000 -0.00010 0.00034 0.00024 -3.00126 D34 -0.83399 0.00001 -0.00001 0.00036 0.00035 -0.83364 D35 1.21164 0.00000 0.00000 0.00031 0.00031 1.21196 D36 1.15423 -0.00000 0.00000 0.00039 0.00040 1.15463 D37 -2.96144 0.00001 0.00009 0.00041 0.00050 -2.96094 D38 -0.91581 0.00000 0.00011 0.00036 0.00047 -0.91534 D39 1.28392 -0.00000 -0.00048 0.00005 -0.00043 1.28349 D40 -0.80259 -0.00000 -0.00057 -0.00000 -0.00057 -0.80315 D41 -2.90355 -0.00000 -0.00058 0.00001 -0.00057 -2.90412 D42 -2.96122 0.00000 -0.00048 0.00013 -0.00035 -2.96157 D43 1.23546 0.00000 -0.00056 0.00008 -0.00049 1.23497 D44 -0.86551 0.00000 -0.00058 0.00009 -0.00049 -0.86599 D45 -0.84269 -0.00000 -0.00047 0.00006 -0.00041 -0.84309 D46 -2.92919 -0.00000 -0.00056 0.00001 -0.00054 -2.92973 D47 1.25303 -0.00000 -0.00057 0.00003 -0.00055 1.25248 D48 -3.05164 0.00000 -0.00017 0.00002 -0.00015 -3.05179 D49 0.08045 0.00000 -0.00049 0.00009 -0.00040 0.08005 D50 1.17784 -0.00001 -0.00017 -0.00002 -0.00019 1.17764 D51 -1.97326 -0.00001 -0.00049 0.00005 -0.00044 -1.97370 D52 -0.94572 0.00000 -0.00017 0.00006 -0.00011 -0.94582 D53 2.18637 0.00000 -0.00048 0.00013 -0.00035 2.18602 D54 1.11761 -0.00000 0.00031 0.00009 0.00040 1.11801 D55 -0.98065 0.00000 0.00036 0.00011 0.00047 -0.98018 D56 -3.07467 -0.00000 0.00038 0.00010 0.00048 -3.07419 D57 -1.06578 0.00000 0.00026 0.00008 0.00035 -1.06543 D58 3.11915 0.00000 0.00032 0.00009 0.00041 3.11957 D59 1.02513 0.00000 0.00034 0.00009 0.00042 1.02555 D60 -3.13119 -0.00000 0.00034 0.00007 0.00041 -3.13078 D61 1.05373 0.00000 0.00040 0.00008 0.00048 1.05421 D62 -1.04029 0.00000 0.00042 0.00007 0.00049 -1.03980 D63 1.78077 -0.00000 0.00081 0.00006 0.00086 1.78164 D64 -1.35450 0.00000 0.00106 0.00011 0.00117 -1.35333 D65 -2.33039 0.00000 0.00079 0.00010 0.00089 -2.32950 D66 0.81752 0.00001 0.00104 0.00016 0.00120 0.81872 D67 -0.24724 0.00000 0.00067 0.00014 0.00082 -0.24643 D68 2.90067 0.00001 0.00093 0.00019 0.00112 2.90179 D69 0.00090 -0.00000 -0.00022 -0.00002 -0.00024 0.00067 D70 3.12926 -0.00000 -0.00030 0.00004 -0.00026 3.12901 D71 -3.13160 -0.00000 0.00009 -0.00009 0.00000 -3.13160 D72 -0.00324 -0.00000 0.00001 -0.00003 -0.00002 -0.00327 D73 -3.13200 0.00000 0.00029 -0.00004 0.00025 -3.13175 D74 0.01592 0.00000 0.00033 -0.00008 0.00025 0.01617 D75 0.00067 0.00000 -0.00001 0.00002 0.00001 0.00069 D76 -3.13460 0.00000 0.00003 -0.00001 0.00002 -3.13458 D77 3.13233 0.00000 -0.00010 0.00007 -0.00003 3.13231 D78 -0.00686 0.00000 -0.00008 0.00004 -0.00003 -0.00689 D79 0.00375 0.00000 -0.00002 0.00002 -0.00000 0.00374 D80 -3.13544 0.00000 0.00000 -0.00001 -0.00001 -3.13545 D81 0.00119 0.00000 0.00002 -0.00000 0.00002 0.00121 D82 -3.14050 -0.00000 -0.00004 -0.00000 -0.00004 -3.14054 D83 3.13632 0.00000 -0.00002 0.00003 0.00001 3.13633 D84 -0.00536 -0.00000 -0.00008 0.00003 -0.00005 -0.00541 D85 0.00466 -0.00001 -0.00015 -0.00012 -0.00027 0.00439 D86 3.13419 -0.00000 -0.00032 -0.00001 -0.00032 3.13387 D87 -3.13379 -0.00000 0.00003 -0.00008 -0.00005 -3.13384 D88 -0.00426 0.00000 -0.00014 0.00003 -0.00011 -0.00437 D89 -3.13310 0.00000 -0.00172 0.00008 -0.00164 -3.13474 D90 0.00823 0.00000 -0.00170 0.00004 -0.00166 0.00658 D91 0.00523 -0.00000 -0.00190 0.00003 -0.00186 0.00336 D92 -3.13663 -0.00000 -0.00188 0.00000 -0.00188 -3.13851 D93 3.14100 0.00000 0.00004 -0.00001 0.00002 3.14102 D94 -0.00167 0.00000 0.00004 0.00000 0.00004 -0.00163 D95 -0.00301 0.00000 0.00001 0.00002 0.00003 -0.00298 D96 3.13750 0.00000 0.00001 0.00003 0.00004 3.13755 D97 3.13983 -0.00000 -0.00003 0.00000 -0.00003 3.13980 D98 -0.00068 -0.00000 -0.00003 -0.00001 -0.00004 -0.00072 D99 -0.00167 -0.00000 0.00002 0.00000 0.00002 -0.00165 D100 3.14101 -0.00000 0.00002 -0.00001 0.00001 3.14102 D101 3.14041 -0.00000 -0.00012 -0.00002 -0.00014 3.14026 D102 -0.00049 -0.00000 -0.00026 -0.00002 -0.00027 -0.00076 D103 -0.00093 -0.00000 -0.00013 0.00001 -0.00013 -0.00105 D104 3.14136 -0.00000 -0.00028 0.00002 -0.00026 3.14111 D105 -3.14007 0.00000 0.00010 0.00003 0.00013 -3.13994 D106 0.00215 0.00000 0.00009 0.00003 0.00012 0.00226 D107 0.00127 0.00000 0.00012 -0.00001 0.00011 0.00139 D108 -3.13970 0.00000 0.00011 -0.00001 0.00010 -3.13960 D109 -0.00010 0.00000 0.00005 0.00001 0.00006 -0.00004 D110 -3.14110 0.00000 -0.00001 -0.00001 -0.00002 -3.14112 D111 3.14080 0.00000 0.00019 0.00000 0.00019 3.14099 D112 -0.00020 -0.00000 0.00013 -0.00002 0.00011 -0.00009 D113 -0.00057 -0.00000 -0.00003 -0.00001 -0.00004 -0.00061 D114 3.14109 0.00000 -0.00004 0.00000 -0.00004 3.14106 D115 3.14038 -0.00000 -0.00001 -0.00002 -0.00003 3.14036 D116 -0.00113 -0.00000 -0.00002 -0.00000 -0.00002 -0.00115 D117 0.00082 -0.00000 0.00005 -0.00003 0.00002 0.00083 D118 -3.14057 -0.00000 0.00001 -0.00004 -0.00003 -3.14059 D119 -3.14137 -0.00000 0.00011 -0.00001 0.00010 -3.14127 D120 0.00043 -0.00000 0.00007 -0.00002 0.00005 0.00049 D121 -0.00048 0.00000 -0.00006 0.00003 -0.00003 -0.00051 D122 3.14090 0.00000 -0.00003 0.00004 0.00001 3.14092 D123 3.14104 0.00000 -0.00005 0.00002 -0.00003 3.14101 D124 -0.00077 0.00000 -0.00001 0.00003 0.00001 -0.00075 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.006603 0.000006 NO RMS Displacement 0.001430 0.000004 NO Predicted change in Energy=-8.821155D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755752 -1.463795 2.590516 2 9 0 -3.558792 -1.030046 1.726760 3 9 0 -6.951891 -0.992016 -1.507157 4 8 0 -0.809141 0.388600 -1.204285 5 7 0 -2.246815 1.997434 0.859105 6 7 0 1.598555 -1.026772 0.198259 7 7 0 -2.024659 2.787465 -0.226526 8 7 0 -3.927420 3.412394 0.841650 9 7 0 8.787585 0.603157 -1.729793 10 6 0 -1.522367 -0.149113 -0.111692 11 6 0 -0.843508 -1.505555 0.246290 12 6 0 -1.419052 0.829623 1.080570 13 6 0 -2.986408 -0.388227 -0.484155 14 6 0 -0.758119 -2.413213 -0.975972 15 6 0 0.514610 -1.314925 0.856754 16 6 0 -3.938855 -0.815833 0.440919 17 6 0 -3.442149 -0.173856 -1.786770 18 6 0 2.686482 -0.898360 1.033643 19 6 0 -5.272607 -1.025610 0.132338 20 6 0 -4.770028 -0.372257 -2.150384 21 6 0 -3.387787 2.375813 1.465178 22 6 0 2.412473 -1.098565 2.367820 23 6 0 -5.664108 -0.796017 -1.178804 24 6 0 3.994424 -0.576564 0.460064 25 6 0 -3.061609 3.615947 -0.181095 26 6 0 5.137472 -0.442299 1.264697 27 6 0 4.123393 -0.395558 -0.926025 28 6 0 6.367884 -0.139424 0.709389 29 6 0 5.349679 -0.092557 -1.493264 30 6 0 6.485256 0.038183 -0.679014 31 6 0 7.749355 0.348802 -1.255941 32 1 0 -1.484820 -1.973877 1.001828 33 1 0 -0.377597 1.148133 1.182766 34 1 0 -1.741344 0.372162 2.016901 35 1 0 -0.113812 -1.966468 -1.734472 36 1 0 -1.748697 -2.572110 -1.409809 37 1 0 -0.343895 -3.385621 -0.700769 38 1 0 -1.060693 1.327105 -1.271672 39 1 0 -2.720389 0.152726 -2.527853 40 1 0 -5.976175 -1.352908 0.887471 41 1 0 -5.112478 -0.203702 -3.164618 42 1 0 -3.768859 1.877156 2.345904 43 1 0 3.085691 -1.061373 3.212432 44 1 0 -3.184717 4.399623 -0.915376 45 1 0 5.066566 -0.576493 2.339715 46 1 0 3.241788 -0.496843 -1.549501 47 1 0 7.244430 -0.038489 1.340524 48 1 0 5.438994 0.044944 -2.565769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421482 0.000000 3 F 8.741925 4.687514 0.000000 4 O 4.503418 4.261944 6.303269 0.000000 5 N 4.898295 3.411708 6.055886 2.985437 0.000000 6 N 2.573753 5.379086 8.718932 3.125285 4.936538 7 N 5.808582 4.554370 6.340513 2.861477 1.360918 8 N 6.983398 4.544731 5.836364 4.801338 2.197009 9 N 9.351347 12.924710 15.821670 9.613498 11.419473 10 C 3.770960 2.881489 5.668998 1.411235 2.464738 11 C 2.838093 3.129004 6.375785 2.386036 3.823054 12 C 3.502781 2.907649 6.373932 2.405630 1.448454 13 C 4.961271 2.372278 4.139583 2.421268 2.835970 14 C 3.989114 4.130579 6.376893 2.811562 5.003751 15 C 1.756770 4.175006 7.838430 2.983655 4.312447 16 C 5.203840 1.357838 3.592273 3.735299 3.309434 17 C 6.200560 3.618227 3.614673 2.754700 3.625463 18 C 2.543873 6.284998 9.968082 4.345569 5.723067 19 C 6.525010 2.340804 2.347140 4.869197 4.338480 20 C 7.362189 4.114854 2.357619 4.142780 4.586836 21 C 5.760025 3.420168 5.734098 4.210043 1.346222 22 C 1.711056 6.005969 10.134994 5.034917 5.793996 23 C 7.474510 3.595751 1.343360 4.997466 4.861516 24 C 3.976808 7.672108 11.129437 5.174538 6.762970 25 C 6.932378 5.047015 6.174630 4.066485 2.089376 26 C 4.690492 8.728342 12.415235 6.492186 7.787457 27 C 4.984796 8.152043 11.106547 5.002222 7.035100 28 C 6.065363 10.018341 13.529833 7.446519 8.877027 29 C 6.297755 9.518839 12.334417 6.184342 8.222434 30 C 6.765573 10.383245 13.502002 7.321676 9.080393 31 C 8.184816 11.775904 14.764401 8.558745 10.349629 32 H 2.793614 2.391172 6.094909 3.302238 4.046272 33 H 3.176226 3.893636 7.418710 2.541875 2.078471 34 H 3.152025 2.313760 6.436596 3.353403 2.058519 35 H 4.440083 4.972414 6.910901 2.512156 5.195081 36 H 4.848012 3.936047 5.438694 3.113006 5.126093 37 H 3.966761 4.666605 7.074265 3.835978 5.918750 38 H 5.099519 4.559305 6.335613 0.973967 2.529118 39 H 6.394873 4.494842 4.500874 2.336736 3.885705 40 H 6.944890 2.579222 2.610844 5.840080 5.013355 41 H 8.315379 5.198304 2.598472 4.765756 5.408084 42 H 5.629733 2.979814 5.762805 4.855880 2.131116 43 H 2.444860 6.808624 11.091996 6.064613 6.582558 44 H 7.886587 6.049969 6.603906 4.670668 3.130329 45 H 4.408325 8.658997 12.625941 6.929306 7.893215 46 H 4.924948 7.567436 10.205787 4.160915 6.492115 47 H 6.759950 10.855504 14.510480 8.456859 9.719077 48 H 7.127154 10.027042 12.479182 6.403978 8.637919 6 7 8 9 10 6 N 0.000000 7 N 5.277928 0.000000 8 N 7.117341 2.269810 0.000000 9 N 7.619461 11.132638 13.273111 0.000000 10 C 3.256764 2.981438 4.401985 10.463234 0.000000 11 C 2.489019 4.477576 5.835339 10.055323 1.558504 12 C 3.651113 2.430721 3.608282 10.588902 1.545991 13 C 4.679243 3.328116 4.133762 11.881135 1.529484 14 C 2.975727 5.404890 6.876475 10.039283 2.541103 15 C 1.300610 4.944794 6.486864 8.877577 2.538953 16 C 5.546737 4.134415 4.247190 12.987986 2.566964 17 C 5.484205 3.634977 4.472725 12.254525 2.547953 18 C 1.377658 6.112952 7.897035 6.864006 4.425785 19 C 6.871479 5.021702 4.691325 14.276183 3.859028 20 C 6.819338 4.606747 4.897534 13.599161 3.841010 21 C 6.168167 2.211207 1.324572 12.711798 3.513056 22 C 2.318321 6.443601 7.929198 7.767132 4.746831 23 C 7.395663 5.195552 4.980867 14.529718 4.325648 24 C 2.451819 6.929463 8.877669 5.400148 5.562788 25 C 6.589073 1.328049 1.355386 12.323910 4.068140 26 C 3.742035 7.996952 9.859508 4.835626 6.806898 27 C 2.835004 6.958410 9.079689 4.837165 5.709507 28 C 4.878026 8.937415 10.891565 3.515108 7.932864 29 C 4.219589 8.017481 10.188281 3.515560 7.009776 30 C 5.077753 8.954437 11.050861 2.593077 8.029879 31 C 6.468325 10.126111 12.252859 1.169253 9.355322 32 H 3.324145 4.946783 5.916406 10.937329 2.138013 33 H 3.099136 2.717780 4.224273 9.632266 2.160779 34 H 4.052087 3.308613 3.924685 11.178078 2.202405 35 H 2.747850 5.340891 7.078995 9.264872 2.814289 36 H 4.022195 5.495576 6.755012 11.008994 2.758124 37 H 3.185206 6.415362 7.837967 10.017642 3.494395 38 H 3.843570 2.038189 4.127067 9.885471 1.933369 39 H 5.241773 3.566790 4.841065 11.544403 2.713706 40 H 7.613010 5.830794 5.187254 15.121008 4.720578 41 H 7.551447 5.207119 5.525459 13.997195 4.712986 42 H 6.469491 3.238563 2.155197 13.262679 3.897726 43 H 3.361251 7.263309 8.649793 7.727085 5.754669 44 H 7.318855 2.102214 2.147876 12.586200 4.909207 45 H 4.100693 8.257559 9.952246 5.639011 7.043159 46 H 2.456767 6.346054 8.508659 5.656710 4.988525 47 H 5.844431 9.816194 11.703320 3.495695 8.886951 48 H 4.851535 8.288522 10.520454 3.496215 7.383814 11 12 13 14 15 11 C 0.000000 12 C 2.545649 0.000000 13 C 2.524676 2.527475 0.000000 14 C 1.524814 3.896432 3.050856 0.000000 15 C 1.501164 2.896244 3.861856 2.486958 0.000000 16 C 3.177226 3.076701 1.394906 3.830963 4.500596 17 C 3.558046 3.649868 1.396589 3.588332 4.893486 18 C 3.667348 4.454608 5.894542 4.265982 2.218523 19 C 4.456484 4.380745 2.452148 4.851226 5.839552 20 C 4.737717 4.807559 2.440876 4.651898 6.152959 21 C 4.798339 2.532695 3.406013 5.984073 5.405593 22 C 3.907422 4.478337 6.147053 4.791857 2.435573 23 C 5.076664 5.076217 2.796231 5.169641 6.526049 24 C 4.930955 5.627443 7.046917 5.293595 3.579336 25 C 5.597536 3.471800 4.016331 6.502974 6.178995 26 C 6.159528 6.681294 8.310164 6.607805 4.722154 27 C 5.222693 6.020480 7.123522 5.282290 4.128783 28 C 7.354247 7.855775 9.433410 7.667495 5.971962 29 C 6.586211 7.300051 8.402146 6.554253 5.513135 30 C 7.546529 8.136375 9.483260 7.652713 6.311743 31 C 8.918107 9.473656 10.788673 8.948979 7.718355 32 H 1.096104 2.805377 2.641438 2.152395 2.110210 33 H 2.852388 1.093856 3.456142 4.181881 2.639881 34 H 2.732580 1.090807 2.895455 4.205037 3.046561 35 H 2.160628 4.176870 3.507983 1.090887 2.744790 36 H 2.167849 4.228764 2.675464 1.093027 3.440986 37 H 2.163605 4.700789 4.001771 1.092198 2.729595 38 H 3.221077 2.430834 2.696466 3.764169 3.740602 39 H 3.737438 3.895175 2.130751 3.583696 4.906607 40 H 5.174813 5.056492 3.427926 5.641345 6.490969 41 H 5.617225 5.721082 3.426238 5.350939 7.005025 42 H 4.940525 2.867052 3.708561 6.205375 5.545724 43 H 4.943066 5.330423 7.140607 5.843379 3.496278 44 H 6.457697 4.454916 4.811319 7.232343 7.034311 45 H 6.338341 6.754691 8.535811 6.949408 4.844043 46 H 4.575152 5.513639 6.319587 4.472211 3.727844 47 H 8.292429 8.710747 10.398164 8.662924 6.866862 48 H 7.055605 7.806684 8.689543 6.853773 6.149185 16 17 18 19 20 16 C 0.000000 17 C 2.370960 0.000000 18 C 6.652309 6.785260 0.000000 19 C 1.384964 2.785505 8.010970 0.000000 20 C 2.757256 1.390986 8.124922 2.426989 0.000000 21 C 3.396968 4.132666 6.913984 4.110802 4.747080 22 C 6.643211 7.238253 1.376659 8.003947 8.516455 23 C 2.366515 2.386171 8.639314 1.387472 1.386694 24 C 7.936909 7.779014 1.463987 9.283691 9.147229 25 C 4.560388 4.133474 7.409123 5.150807 4.764721 26 C 9.121285 9.110072 2.503743 10.487718 10.479801 27 C 8.188101 7.617575 2.481495 9.476387 8.977334 28 C 10.332399 10.122685 3.772777 11.688428 11.501548 29 C 9.515306 8.797101 3.758616 10.786386 10.144876 30 C 10.518825 9.991269 4.270947 11.833735 11.358469 31 C 11.868022 11.216270 5.694760 13.167681 12.571989 32 H 2.770915 3.853244 4.307843 4.000319 4.826408 33 H 4.134012 4.467357 3.687675 5.457993 5.719696 34 H 2.953660 4.202236 4.710273 4.239713 5.205127 35 H 4.548322 3.780744 4.079823 5.566270 4.939114 36 H 3.362512 2.959984 5.333171 4.145819 3.810019 37 H 4.564099 4.592822 4.286938 5.527742 5.547288 38 H 3.976049 2.861737 4.930364 5.024613 4.173623 39 H 3.352070 1.084803 6.559214 3.870260 2.149212 40 H 2.153726 3.868207 8.675806 1.082755 3.412482 41 H 3.840832 2.165492 8.884352 3.401631 1.083676 42 H 3.303038 4.625190 7.148213 3.948061 5.126285 43 H 7.555516 8.269970 2.221050 8.907828 9.536614 44 H 5.441438 4.662865 8.144831 5.906788 5.177769 45 H 9.206536 9.465106 2.733903 10.581717 10.814864 46 H 7.458227 6.695941 2.672492 8.695004 8.035283 47 H 11.246306 11.135585 4.648488 12.613895 12.515792 48 H 9.885604 8.917927 4.628381 11.097940 10.225984 21 22 23 24 25 21 C 0.000000 22 C 6.821223 0.000000 23 C 4.715165 8.826168 0.000000 24 C 8.013977 2.532703 9.799045 0.000000 25 C 2.086753 7.660886 5.218606 8.232609 0.000000 26 C 8.981202 3.012172 11.080160 1.404286 9.261998 27 C 8.355607 3.777681 9.798950 1.403795 8.262648 28 C 10.103007 4.394954 12.196935 2.426225 10.188774 29 C 9.549269 4.954513 11.040708 2.426205 9.285718 30 C 10.370104 5.211809 12.188221 2.807072 10.207397 31 C 11.642559 6.611264 13.462449 4.230896 11.344888 32 H 4.770302 4.221493 4.858905 5.680503 5.927201 33 H 3.263158 3.773128 6.107694 4.755149 3.892833 34 H 2.651375 4.420450 5.192807 6.018543 4.134783 35 H 6.309681 4.895321 5.699518 4.860599 6.501219 36 H 5.952655 5.810090 4.305614 6.360981 6.444031 37 H 6.866639 4.716400 5.936265 5.297108 7.528479 38 H 3.742393 5.585039 5.070276 5.672484 3.229834 39 H 4.618639 7.202750 3.374245 7.385677 4.197333 40 H 4.575682 8.522062 2.162639 10.009907 5.858844 41 H 5.573461 9.382619 2.144433 9.808823 5.262812 42 H 1.081459 6.860340 4.812628 8.357374 3.147908 43 H 7.534790 1.080729 9.793485 2.938769 8.436981 44 H 3.131147 8.505174 5.762937 8.842756 1.080959 45 H 8.997612 2.705099 11.294934 2.163926 9.486742 46 H 7.828902 4.049103 8.918627 2.147363 7.649862 47 H 10.903597 5.052415 13.173884 3.409878 11.040139 48 H 9.979657 5.899808 11.220952 3.410091 9.523602 26 27 28 29 30 26 C 0.000000 27 C 2.414499 0.000000 28 C 1.383479 2.788893 0.000000 29 C 2.788136 1.384683 2.427060 0.000000 30 C 2.413586 2.414031 1.404629 1.403436 0.000000 31 C 3.715022 3.716251 2.451397 2.451442 1.423824 32 H 6.802175 6.136755 8.069430 7.515000 8.390217 33 H 5.740398 5.204698 6.883560 6.442215 7.197011 34 H 6.967587 6.606462 8.229878 7.925896 8.663513 35 H 6.236512 4.590778 7.164002 5.780956 6.977128 36 H 7.688199 6.281152 8.734292 7.519448 8.668661 37 H 6.524690 5.380323 7.587774 6.624885 7.639385 38 H 6.926847 5.473735 7.826817 6.569430 7.678145 39 H 8.745483 7.050093 9.652036 8.139811 9.390166 40 H 11.157269 10.305657 12.404840 11.641794 12.636308 41 H 11.168582 9.505231 12.116549 10.595400 11.863565 42 H 9.266694 8.840723 10.464145 10.087949 10.847987 43 H 2.895985 4.318213 4.229421 5.311104 5.282936 44 H 9.871968 8.740843 10.700233 9.661757 10.610674 45 H 1.085679 3.404022 2.131295 3.873767 3.391641 46 H 3.393568 1.084531 3.873346 2.147047 3.400601 47 H 2.146645 3.873708 1.084828 3.409305 2.158879 48 H 3.873086 2.147932 3.409324 1.084966 2.157442 31 32 33 34 35 31 C 0.000000 32 H 9.785824 0.000000 33 H 8.522533 3.317473 0.000000 34 H 10.039194 2.569062 1.776998 0.000000 35 H 8.210899 3.060565 4.275581 4.710717 0.000000 36 H 9.938229 2.498701 4.737253 4.517868 1.773432 37 H 8.930555 2.488689 4.909559 4.843504 1.770727 38 H 8.864213 4.030530 2.554000 3.491406 3.458091 39 H 10.548542 4.302060 4.499800 4.654189 3.451765 40 H 13.995721 4.535521 6.138932 4.710125 6.451228 41 H 13.014417 5.801094 6.568584 6.208406 5.489929 42 H 12.164637 4.674808 3.658555 2.546383 6.691957 43 H 6.610954 5.158392 4.582120 5.175383 5.960526 44 H 11.665293 6.869267 4.780618 5.186716 7.115370 45 H 4.580640 6.831053 5.826816 6.881264 6.735528 46 H 4.595590 5.570614 4.824020 6.189184 3.667978 47 H 2.673308 8.947639 7.715455 9.020546 8.204659 48 H 2.673153 8.046279 7.007230 8.524389 5.964100 36 37 38 39 40 36 H 0.000000 37 H 1.771442 0.000000 38 H 3.961857 4.800991 0.000000 39 H 3.101442 4.637442 2.389926 0.000000 40 H 4.963418 6.194919 6.000528 4.952931 0.000000 41 H 4.472553 6.239755 4.726899 2.500920 4.299544 42 H 6.162986 6.979214 4.552316 5.275079 4.175235 43 H 6.857022 5.698888 6.557783 8.254421 9.359907 44 H 7.135242 8.290136 3.752172 4.566379 6.643351 45 H 8.030519 6.812403 7.362683 9.212038 11.164854 46 H 5.406588 4.682148 4.681380 6.076732 9.573011 47 H 9.739605 8.541243 8.812689 10.691049 13.293508 48 H 7.736157 6.977736 6.750152 8.160183 12.007704 41 42 43 44 45 41 H 0.000000 42 H 6.041617 0.000000 43 H 10.421724 7.508041 0.000000 44 H 5.474116 4.164134 9.283281 0.000000 45 H 11.577979 9.169797 2.218245 10.170596 0.000000 46 H 8.514006 8.364163 4.797819 8.104163 4.296761 47 H 13.153584 11.223770 4.673910 11.556515 2.455793 48 H 10.571377 10.595570 6.336370 9.800787 4.958695 46 47 48 46 H 0.000000 47 H 4.958173 0.000000 48 H 2.480735 4.304148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936184 0.0606620 0.0594667 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6245085406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= 0.000045 -0.000055 0.000073 Rot= 1.000000 -0.000059 -0.000003 0.000000 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1628 1464. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3426 3119. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599518 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013304 -0.000015348 -0.000025733 2 9 -0.000002691 -0.000007206 -0.000004101 3 9 0.000002592 0.000003314 0.000000896 4 8 0.000008122 0.000022899 0.000004174 5 7 -0.000002298 -0.000005496 0.000001650 6 7 0.000001836 -0.000003204 0.000005740 7 7 -0.000006073 -0.000009287 0.000001412 8 7 0.000026606 0.000003080 -0.000001335 9 7 -0.000011470 0.000011503 0.000007744 10 6 0.000012132 -0.000010007 0.000008274 11 6 -0.000007747 0.000015507 -0.000019227 12 6 0.000003449 0.000010789 0.000013961 13 6 -0.000019491 0.000004577 -0.000015315 14 6 0.000004245 -0.000014598 -0.000007220 15 6 0.000005304 0.000004551 0.000022685 16 6 -0.000007034 -0.000007318 0.000003971 17 6 0.000004278 0.000000481 0.000004488 18 6 -0.000014502 -0.000005329 -0.000003711 19 6 0.000007323 0.000003350 -0.000001484 20 6 -0.000012010 -0.000002022 0.000001832 21 6 0.000011408 -0.000015874 0.000017016 22 6 0.000011610 0.000004154 0.000007721 23 6 0.000001180 0.000003217 -0.000017131 24 6 0.000010748 -0.000000324 0.000002487 25 6 -0.000019150 0.000017987 -0.000004875 26 6 0.000005390 -0.000001036 -0.000005855 27 6 -0.000000572 0.000001882 -0.000013500 28 6 -0.000013715 -0.000002561 0.000004834 29 6 0.000000185 0.000003240 0.000017976 30 6 -0.000002001 0.000010402 -0.000005230 31 6 0.000017528 -0.000014887 -0.000001660 32 1 -0.000006840 -0.000001683 0.000004799 33 1 0.000000249 -0.000003043 0.000003184 34 1 0.000003262 -0.000003239 -0.000001462 35 1 0.000000557 0.000005880 -0.000000057 36 1 0.000001728 0.000003245 -0.000004992 37 1 -0.000001084 0.000001336 -0.000006110 38 1 -0.000003764 -0.000003426 -0.000002306 39 1 0.000003831 0.000004946 0.000003631 40 1 -0.000001364 -0.000002200 -0.000003716 41 1 0.000001698 0.000005173 -0.000001599 42 1 -0.000005883 -0.000016472 -0.000001376 43 1 0.000002946 -0.000003258 -0.000002935 44 1 0.000000134 0.000005053 0.000004835 45 1 -0.000002564 -0.000005372 0.000003687 46 1 0.000000955 0.000002665 0.000003508 47 1 0.000002891 -0.000001239 0.000002330 48 1 0.000001371 0.000005200 -0.000001904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026606 RMS 0.000008666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025846 RMS 0.000005284 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= -5.92D-08 DEPred=-8.82D-08 R= 6.71D-01 Trust test= 6.71D-01 RLast= 5.31D-03 DXMaxT set to 3.89D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00067 0.00270 0.00440 0.00503 0.00713 Eigenvalues --- 0.00976 0.01039 0.01300 0.01493 0.01556 Eigenvalues --- 0.01706 0.01801 0.01858 0.02029 0.02041 Eigenvalues --- 0.02113 0.02125 0.02129 0.02140 0.02170 Eigenvalues --- 0.02172 0.02182 0.02192 0.02207 0.02213 Eigenvalues --- 0.02234 0.02239 0.02258 0.02263 0.02272 Eigenvalues --- 0.02343 0.02459 0.02482 0.02646 0.03084 Eigenvalues --- 0.03861 0.03918 0.04876 0.04957 0.05362 Eigenvalues --- 0.05443 0.05647 0.05673 0.05899 0.06163 Eigenvalues --- 0.06732 0.07863 0.07874 0.09295 0.12799 Eigenvalues --- 0.15056 0.15904 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16027 0.16042 0.16082 0.16216 0.17179 Eigenvalues --- 0.17775 0.19197 0.19904 0.21969 0.22262 Eigenvalues --- 0.22664 0.22900 0.23186 0.23633 0.23844 Eigenvalues --- 0.24246 0.24288 0.24725 0.24917 0.25001 Eigenvalues --- 0.25013 0.25233 0.25494 0.25899 0.26963 Eigenvalues --- 0.27561 0.28347 0.28890 0.29736 0.30114 Eigenvalues --- 0.32019 0.32604 0.33233 0.33966 0.34343 Eigenvalues --- 0.34382 0.34537 0.34590 0.34830 0.35251 Eigenvalues --- 0.35362 0.35378 0.35423 0.35525 0.35590 Eigenvalues --- 0.35673 0.35801 0.35907 0.36022 0.36415 Eigenvalues --- 0.37187 0.39868 0.41431 0.41870 0.42233 Eigenvalues --- 0.42994 0.43293 0.44730 0.45207 0.45968 Eigenvalues --- 0.46648 0.46854 0.47050 0.47129 0.47585 Eigenvalues --- 0.47809 0.48128 0.48759 0.49904 0.52071 Eigenvalues --- 0.52311 0.52983 0.54224 0.55689 0.59430 Eigenvalues --- 0.61318 0.64455 1.22415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.48240644D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88790 0.37322 -0.22535 -0.40856 0.37280 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00108001 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31981 -0.00002 -0.00008 0.00000 -0.00007 3.31974 R2 3.23343 0.00001 0.00002 0.00002 0.00004 3.23347 R3 2.56594 -0.00000 -0.00002 0.00001 -0.00001 2.56593 R4 2.53858 -0.00000 0.00004 -0.00004 0.00001 2.53859 R5 2.66685 0.00001 0.00004 -0.00002 0.00002 2.66687 R6 1.84053 -0.00000 0.00000 -0.00001 -0.00001 1.84052 R7 2.57176 0.00001 0.00000 0.00001 0.00001 2.57177 R8 2.73718 -0.00001 0.00001 -0.00003 -0.00001 2.73717 R9 2.54399 -0.00002 -0.00005 0.00001 -0.00004 2.54395 R10 2.45780 -0.00000 0.00000 -0.00000 0.00000 2.45780 R11 2.60340 -0.00001 -0.00002 -0.00000 -0.00002 2.60338 R12 2.50965 0.00001 0.00000 0.00002 0.00002 2.50967 R13 2.50308 0.00001 0.00002 0.00001 0.00002 2.50310 R14 2.56131 -0.00001 -0.00001 -0.00001 -0.00002 2.56129 R15 2.20957 -0.00001 -0.00001 0.00000 -0.00001 2.20956 R16 2.94515 -0.00001 -0.00006 0.00002 -0.00005 2.94510 R17 2.92150 -0.00000 -0.00002 0.00001 -0.00001 2.92149 R18 2.89030 0.00003 0.00001 0.00007 0.00007 2.89038 R19 2.88148 0.00001 0.00001 0.00001 0.00002 2.88150 R20 2.83679 0.00001 0.00000 0.00002 0.00002 2.83681 R21 2.07134 0.00001 0.00003 -0.00001 0.00002 2.07136 R22 2.06709 0.00000 -0.00000 0.00000 0.00000 2.06709 R23 2.06133 -0.00000 0.00001 -0.00001 -0.00000 2.06133 R24 2.63599 0.00001 0.00001 0.00000 0.00001 2.63600 R25 2.63917 -0.00001 -0.00004 0.00002 -0.00002 2.63915 R26 2.06148 -0.00000 -0.00001 0.00000 -0.00000 2.06147 R27 2.06552 -0.00000 0.00001 -0.00001 0.00000 2.06552 R28 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R29 2.61720 -0.00000 0.00001 -0.00001 -0.00000 2.61720 R30 2.62858 0.00001 0.00002 -0.00000 0.00002 2.62860 R31 2.04998 -0.00000 0.00000 -0.00001 -0.00000 2.04998 R32 2.60151 0.00000 0.00001 -0.00000 0.00001 2.60151 R33 2.76653 0.00001 0.00000 0.00002 0.00002 2.76655 R34 2.62194 0.00000 -0.00001 0.00001 0.00000 2.62195 R35 2.04611 0.00000 -0.00000 0.00000 0.00000 2.04611 R36 2.62047 -0.00001 -0.00002 0.00000 -0.00002 2.62045 R37 2.04785 -0.00000 -0.00001 0.00000 -0.00000 2.04785 R38 2.04366 0.00000 0.00001 -0.00000 0.00001 2.04367 R39 2.04228 0.00000 0.00000 -0.00000 0.00000 2.04228 R40 2.65372 -0.00000 -0.00001 0.00000 -0.00001 2.65371 R41 2.65279 0.00000 -0.00001 0.00001 -0.00000 2.65278 R42 2.04272 0.00000 0.00000 0.00001 0.00001 2.04273 R43 2.61440 -0.00001 -0.00001 0.00000 -0.00001 2.61439 R44 2.05164 0.00000 0.00002 -0.00001 0.00001 2.05164 R45 2.61667 -0.00000 0.00001 -0.00000 0.00000 2.61667 R46 2.04947 -0.00000 0.00000 -0.00001 -0.00000 2.04946 R47 2.65436 0.00000 -0.00001 0.00001 -0.00000 2.65436 R48 2.05003 0.00000 0.00001 -0.00000 0.00001 2.05003 R49 2.65211 -0.00000 -0.00001 0.00000 -0.00001 2.65210 R50 2.05029 0.00000 0.00001 0.00000 0.00001 2.05030 R51 2.69064 0.00000 0.00002 -0.00001 0.00001 2.69065 A1 1.55717 0.00000 0.00001 0.00000 0.00001 1.55718 A2 1.86522 0.00000 -0.00003 0.00001 -0.00002 1.86520 A3 2.09061 0.00001 0.00003 0.00003 0.00007 2.09068 A4 1.91168 0.00000 0.00003 -0.00002 0.00000 1.91169 A5 2.26806 -0.00001 -0.00003 -0.00001 -0.00003 2.26803 A6 1.95172 0.00000 -0.00001 0.00001 0.00000 1.95172 A7 1.77971 0.00001 -0.00002 0.00005 0.00003 1.77974 A8 1.78492 0.00002 -0.00001 0.00006 0.00005 1.78497 A9 1.86431 0.00001 0.00005 -0.00000 0.00005 1.86435 A10 1.89872 -0.00001 0.00004 -0.00011 -0.00007 1.89865 A11 1.93349 -0.00000 -0.00004 0.00006 0.00002 1.93351 A12 1.92277 -0.00001 -0.00000 -0.00002 -0.00003 1.92274 A13 1.91433 -0.00001 0.00000 -0.00002 -0.00001 1.91431 A14 1.92916 0.00001 -0.00004 0.00009 0.00004 1.92921 A15 1.93730 0.00001 0.00000 0.00005 0.00006 1.93736 A16 1.95731 -0.00000 0.00001 -0.00000 0.00001 1.95732 A17 1.84974 -0.00001 0.00001 -0.00005 -0.00004 1.84970 A18 1.92933 -0.00001 0.00003 -0.00004 -0.00001 1.92932 A19 1.90812 0.00000 -0.00004 0.00004 -0.00000 1.90811 A20 1.87893 0.00000 -0.00002 0.00000 -0.00002 1.87891 A21 1.93298 -0.00001 -0.00000 0.00001 0.00000 1.93298 A22 1.90035 0.00000 0.00004 -0.00002 0.00002 1.90037 A23 1.87603 0.00000 -0.00005 0.00006 0.00001 1.87604 A24 1.89654 -0.00000 0.00008 -0.00008 -0.00000 1.89654 A25 1.95707 0.00000 -0.00006 0.00005 -0.00001 1.95705 A26 1.89993 -0.00000 0.00000 -0.00002 -0.00002 1.89992 A27 2.14125 0.00001 -0.00000 0.00001 0.00001 2.14126 A28 2.11239 -0.00001 -0.00002 0.00001 -0.00001 2.11238 A29 2.02951 -0.00000 0.00002 -0.00002 -0.00000 2.02951 A30 1.92479 -0.00001 0.00000 -0.00004 -0.00003 1.92475 A31 1.93258 0.00000 -0.00002 0.00001 -0.00000 1.93258 A32 1.92755 0.00000 0.00002 -0.00001 0.00001 1.92756 A33 1.89529 0.00000 -0.00001 0.00001 0.00000 1.89529 A34 1.89210 0.00000 0.00001 0.00001 0.00002 1.89212 A35 1.89051 -0.00000 -0.00000 0.00001 0.00001 1.89052 A36 1.98673 0.00000 0.00001 -0.00001 0.00001 1.98674 A37 2.11152 0.00000 -0.00002 0.00003 0.00001 2.11154 A38 2.18492 -0.00000 0.00000 -0.00002 -0.00002 2.18489 A39 2.07746 0.00001 0.00002 -0.00001 0.00001 2.07747 A40 2.04502 -0.00000 0.00001 -0.00001 0.00001 2.04503 A41 2.16063 -0.00000 -0.00003 0.00001 -0.00002 2.16062 A42 2.13346 0.00000 0.00001 0.00001 0.00002 2.13348 A43 2.05587 -0.00001 0.00001 -0.00003 -0.00003 2.05585 A44 2.09383 0.00000 -0.00001 0.00003 0.00001 2.09384 A45 2.00086 0.00000 0.00001 -0.00000 0.00001 2.00087 A46 2.08109 0.00000 -0.00002 0.00001 -0.00001 2.08108 A47 2.20123 -0.00000 0.00001 -0.00001 0.00000 2.20123 A48 2.04566 0.00000 0.00001 0.00001 0.00002 2.04568 A49 2.11316 -0.00000 -0.00002 0.00002 -0.00001 2.11315 A50 2.12436 -0.00000 0.00002 -0.00003 -0.00001 2.12435 A51 2.06683 -0.00000 -0.00002 0.00001 -0.00001 2.06682 A52 2.12250 0.00000 -0.00001 0.00000 -0.00000 2.12250 A53 2.09385 0.00000 0.00003 -0.00001 0.00002 2.09387 A54 1.93191 -0.00001 -0.00000 -0.00002 -0.00003 1.93189 A55 2.13612 0.00000 0.00003 -0.00003 0.00000 2.13612 A56 2.21511 0.00001 -0.00002 0.00005 0.00002 2.21514 A57 1.92826 -0.00001 -0.00003 -0.00000 -0.00003 1.92822 A58 2.10456 0.00001 0.00004 0.00001 0.00005 2.10461 A59 2.25031 -0.00000 -0.00001 -0.00001 -0.00002 2.25029 A60 2.06841 -0.00000 -0.00002 -0.00000 -0.00002 2.06839 A61 2.08451 0.00000 -0.00000 0.00002 0.00002 2.08453 A62 2.13027 -0.00000 0.00002 -0.00002 -0.00000 2.13027 A63 2.12203 -0.00000 0.00000 -0.00000 0.00000 2.12203 A64 2.09125 0.00000 -0.00000 -0.00000 -0.00001 2.09124 A65 2.06991 0.00000 0.00000 0.00000 0.00000 2.06992 A66 2.01629 -0.00002 0.00001 -0.00006 -0.00006 2.01623 A67 2.11526 0.00001 0.00001 0.00002 0.00003 2.11529 A68 2.15161 0.00001 -0.00001 0.00004 0.00003 2.15164 A69 2.11164 0.00000 -0.00000 0.00000 0.00000 2.11164 A70 2.09714 -0.00000 -0.00001 -0.00001 -0.00002 2.09712 A71 2.07440 0.00000 0.00001 0.00000 0.00002 2.07442 A72 2.11071 -0.00000 -0.00001 -0.00001 -0.00002 2.11069 A73 2.07249 -0.00000 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0.00009 0.00007 0.00015 1.05437 D62 -1.03980 0.00000 0.00009 0.00005 0.00014 -1.03966 D63 1.78164 -0.00000 0.00021 0.00008 0.00030 1.78193 D64 -1.35333 -0.00000 0.00015 0.00005 0.00019 -1.35314 D65 -2.32950 0.00001 0.00025 0.00012 0.00037 -2.32913 D66 0.81872 0.00000 0.00018 0.00008 0.00026 0.81898 D67 -0.24643 0.00000 0.00020 0.00014 0.00035 -0.24608 D68 2.90179 0.00000 0.00014 0.00011 0.00024 2.90204 D69 0.00067 -0.00000 -0.00010 0.00010 0.00000 0.00067 D70 3.12901 0.00000 -0.00007 0.00008 0.00001 3.12901 D71 -3.13160 -0.00000 -0.00007 -0.00002 -0.00009 -3.13169 D72 -0.00327 -0.00000 -0.00005 -0.00004 -0.00009 -0.00335 D73 -3.13175 -0.00000 0.00005 -0.00009 -0.00004 -3.13179 D74 0.01617 -0.00000 0.00005 -0.00008 -0.00003 0.01614 D75 0.00069 0.00000 0.00002 0.00003 0.00006 0.00074 D76 -3.13458 0.00000 0.00002 0.00004 0.00006 -3.13452 D77 3.13231 0.00000 0.00005 0.00001 0.00006 3.13237 D78 -0.00689 0.00000 0.00002 0.00000 0.00003 -0.00686 D79 0.00374 0.00000 0.00003 0.00003 0.00006 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D116 -0.00115 -0.00000 0.00001 -0.00000 0.00001 -0.00115 D117 0.00083 0.00000 -0.00002 -0.00000 -0.00002 0.00081 D118 -3.14059 0.00000 0.00002 -0.00000 0.00002 -3.14057 D119 -3.14127 0.00000 -0.00009 -0.00000 -0.00009 -3.14136 D120 0.00049 0.00000 -0.00005 -0.00000 -0.00005 0.00043 D121 -0.00051 -0.00000 0.00003 -0.00000 0.00003 -0.00048 D122 3.14092 -0.00000 -0.00001 -0.00000 -0.00001 3.14091 D123 3.14101 -0.00000 0.00002 0.00000 0.00003 3.14103 D124 -0.00075 -0.00000 -0.00001 0.00001 -0.00001 -0.00076 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.007174 0.000006 NO RMS Displacement 0.001080 0.000004 NO Predicted change in Energy=-2.622163D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755711 -1.463862 2.590690 2 9 0 -3.558838 -1.029674 1.726903 3 9 0 -6.951957 -0.992328 -1.506987 4 8 0 -0.809112 0.388247 -1.204510 5 7 0 -2.246588 1.997576 0.858545 6 7 0 1.598476 -1.026754 0.198463 7 7 0 -2.024690 2.787246 -0.227409 8 7 0 -3.926785 3.412983 0.841394 9 7 0 8.787256 0.604034 -1.729746 10 6 0 -1.522347 -0.149238 -0.111798 11 6 0 -0.843570 -1.505609 0.246495 12 6 0 -1.418895 0.829766 1.080226 13 6 0 -2.986443 -0.388387 -0.484175 14 6 0 -0.758174 -2.413615 -0.975519 15 6 0 0.514544 -1.314917 0.856978 16 6 0 -3.938896 -0.815743 0.441019 17 6 0 -3.442171 -0.174411 -1.786848 18 6 0 2.686411 -0.898350 1.033820 19 6 0 -5.272655 -1.025535 0.132485 20 6 0 -4.770061 -0.372880 -2.150424 21 6 0 -3.387199 2.376394 1.464975 22 6 0 2.412428 -1.098502 2.368013 23 6 0 -5.664152 -0.796300 -1.178722 24 6 0 3.994339 -0.576520 0.460202 25 6 0 -3.061374 3.616066 -0.181771 26 6 0 5.137794 -0.444215 1.264573 27 6 0 4.122861 -0.393510 -0.925664 28 6 0 6.368155 -0.141188 0.709242 29 6 0 5.349103 -0.090345 -1.492913 30 6 0 6.485080 0.038504 -0.678929 31 6 0 7.749134 0.349268 -1.255888 32 1 0 -1.484941 -1.973697 1.002143 33 1 0 -0.377408 1.148211 1.182298 34 1 0 -1.741160 0.372530 2.016677 35 1 0 -0.113704 -1.967145 -1.734039 36 1 0 -1.748724 -2.572459 -1.409443 37 1 0 -0.344138 -3.386017 -0.700014 38 1 0 -1.060848 1.326677 -1.272220 39 1 0 -2.720379 0.151914 -2.528012 40 1 0 -5.976238 -1.352608 0.887704 41 1 0 -5.112486 -0.204618 -3.164713 42 1 0 -3.768139 1.877942 2.345881 43 1 0 3.085641 -1.061073 3.212621 44 1 0 -3.184575 4.399594 -0.916202 45 1 0 5.067258 -0.580223 2.339390 46 1 0 3.240943 -0.493350 -1.548925 47 1 0 7.245036 -0.041800 1.340161 48 1 0 5.438078 0.048740 -2.565246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421536 0.000000 3 F 8.741935 4.687504 0.000000 4 O 4.503613 4.262004 6.303334 0.000000 5 N 4.898538 3.411787 6.056052 2.985377 0.000000 6 N 2.573726 5.379036 8.718925 3.125227 4.936274 7 N 5.808978 4.554319 6.340383 2.861390 1.360924 8 N 6.983511 4.544966 5.837236 4.801524 2.196983 9 N 9.351368 12.924529 15.821530 9.613153 11.418709 10 C 3.771104 2.881543 5.669040 1.411245 2.464732 11 C 2.838079 3.129027 6.375778 2.386062 3.823005 12 C 3.503019 2.907759 6.374046 2.405576 1.448447 13 C 4.961366 2.372288 4.139588 2.421325 2.836037 14 C 3.988950 4.130629 6.376947 2.811666 5.003776 15 C 1.756731 4.174994 7.838433 2.983717 4.312361 16 C 5.203891 1.357832 3.592275 3.735359 3.309531 17 C 6.200624 3.618222 3.614679 2.754760 3.625610 18 C 2.543866 6.284962 9.968082 4.345588 5.722900 19 C 6.525036 2.340802 2.347131 4.869245 4.338600 20 C 7.362239 4.114864 2.357625 4.142847 4.587033 21 C 5.760078 3.420433 5.734836 4.210156 1.346200 22 C 1.711078 6.005979 10.135019 5.035044 5.794016 23 C 7.474540 3.595757 1.343363 4.997523 4.861682 24 C 3.976816 7.672051 11.129425 5.174474 6.762678 25 C 6.932701 5.047119 6.174960 4.066632 2.089413 26 C 4.690514 8.728569 12.415476 6.492692 7.788215 27 C 4.984787 8.151645 11.106219 5.001326 7.033532 28 C 6.065381 10.018495 13.530021 7.446873 8.877522 29 C 6.297747 9.518454 12.334093 6.183514 8.220906 30 C 6.765589 10.383127 13.501935 7.321461 9.079858 31 C 8.184838 11.775770 14.764315 8.558489 10.349019 32 H 2.793552 2.391130 6.094840 3.302249 4.046200 33 H 3.176547 3.893748 7.418817 2.541804 2.078478 34 H 3.152172 2.313892 6.436726 3.353357 2.058519 35 H 4.439871 4.972517 6.911116 2.512343 5.195161 36 H 4.847911 3.936161 5.438746 3.112980 5.126096 37 H 3.966495 4.666539 7.074194 3.836117 5.918742 38 H 5.099909 4.559285 6.335460 0.973964 2.529080 39 H 6.394923 4.494826 4.500892 2.336761 3.885835 40 H 6.944902 2.579217 2.610818 5.840130 5.013469 41 H 8.315413 5.198312 2.598499 4.765806 5.408294 42 H 5.629636 2.980129 5.763656 4.855956 2.131102 43 H 2.444915 6.808630 11.092014 6.064708 6.582528 44 H 7.886968 6.050043 6.604166 4.670851 3.130373 45 H 4.408334 8.659485 12.626399 6.930288 7.894953 46 H 4.924905 7.566751 10.205192 4.159180 6.489501 47 H 6.759988 10.855836 14.510836 8.457517 9.720182 48 H 7.127145 10.026466 12.478649 6.402675 8.635647 6 7 8 9 10 6 N 0.000000 7 N 5.277812 0.000000 8 N 7.117102 2.269769 0.000000 9 N 7.619449 11.132008 13.272068 0.000000 10 C 3.256660 2.981384 4.402195 10.462938 0.000000 11 C 2.489015 4.477525 5.835466 10.055293 1.558478 12 C 3.650850 2.430766 3.608263 10.588315 1.545986 13 C 4.679208 3.327994 4.134222 11.880923 1.529521 14 C 2.975806 5.404876 6.876810 10.039437 2.541136 15 C 1.300611 4.944830 6.486808 8.877571 2.538948 16 C 5.546698 4.134309 4.247655 12.987799 2.567011 17 C 5.484166 3.634902 4.473466 12.254310 2.547970 18 C 1.377647 6.113001 7.896770 6.864019 4.425749 19 C 6.871448 5.021563 4.691947 14.276011 3.859065 20 C 6.819318 4.606674 4.898454 13.598977 3.841049 21 C 6.167854 2.211197 1.324585 12.710816 3.513219 22 C 2.318321 6.443855 7.929041 7.767154 4.746896 23 C 7.395642 5.195429 4.981705 14.529548 4.325687 24 C 2.451810 6.929390 8.877254 5.400151 5.562695 25 C 6.588973 1.328059 1.355376 12.323092 4.068294 26 C 3.742019 7.998095 9.860205 4.835633 6.807266 27 C 2.834992 6.956806 9.077923 4.837170 5.708802 28 C 4.878007 8.938282 10.891987 3.515120 7.933107 29 C 4.219575 8.015913 10.186481 3.515558 7.009120 30 C 5.077744 8.954085 11.050132 2.593078 8.029680 31 C 6.468320 10.125667 12.252021 1.169250 9.355095 32 H 3.324164 4.946686 5.916482 10.937365 2.137970 33 H 3.098794 2.717949 4.224155 9.631573 2.160774 34 H 4.051798 3.308650 3.924615 11.177514 2.202391 35 H 2.747810 5.340977 7.079422 9.264883 2.814378 36 H 4.022228 5.495434 6.755422 11.009068 2.758102 37 H 3.185457 6.415356 7.838221 10.018144 3.494412 38 H 3.843638 2.038108 4.127182 9.885175 1.933361 39 H 5.241702 3.566754 4.841785 11.544146 2.713681 40 H 7.612984 5.830660 5.187799 15.120854 4.720620 41 H 7.551416 5.207061 5.526465 13.996995 4.713010 42 H 6.469097 3.238559 2.155226 13.261655 3.897849 43 H 3.361247 7.263529 8.649509 7.727094 5.754716 44 H 7.318833 2.102245 2.147887 12.585422 4.909373 45 H 4.100659 8.259784 9.954019 5.639035 7.043930 46 H 2.456742 6.343154 8.505844 5.656725 4.987251 47 H 5.844420 9.817770 11.704439 3.495693 8.887448 48 H 4.851527 8.286000 10.517793 3.496198 7.382825 11 12 13 14 15 11 C 0.000000 12 C 2.545600 0.000000 13 C 2.524672 2.527539 0.000000 14 C 1.524823 3.896429 3.050925 0.000000 15 C 1.501175 2.896151 3.861872 2.486965 0.000000 16 C 3.177232 3.076798 1.394914 3.831027 4.500592 17 C 3.557991 3.649949 1.396578 3.588332 4.893482 18 C 3.667343 4.454445 5.894543 4.265987 2.218515 19 C 4.456486 4.380847 2.452140 4.851286 5.839547 20 C 4.737682 4.807678 2.440885 4.651907 6.152963 21 C 4.798405 2.532649 3.406436 5.984310 5.405463 22 C 3.907441 4.478354 6.147117 4.791811 2.435575 23 C 5.076651 5.076332 2.796233 5.169683 6.526050 24 C 4.930946 5.627182 7.046883 5.293637 3.579334 25 C 5.597644 3.471865 4.016555 6.503216 6.179060 26 C 6.159525 6.681855 8.310503 6.607495 4.722149 27 C 5.222658 6.019224 7.123001 5.282785 4.128772 28 C 7.354233 7.856114 9.433655 7.667262 5.971953 29 C 6.586175 7.298866 8.401649 6.554702 5.513123 30 C 7.546509 8.135942 9.483138 7.652816 6.311740 31 C 8.918087 9.473176 10.788525 8.949102 7.718355 32 H 1.096116 2.805327 2.641374 2.152409 2.110215 33 H 2.852331 1.093856 3.456202 4.181837 2.639775 34 H 2.732511 1.090807 2.895511 4.205008 3.046404 35 H 2.160610 4.176879 3.508171 1.090885 2.744716 36 H 2.167857 4.228755 2.675488 1.093028 3.440997 37 H 2.163619 4.700764 4.001768 1.092197 2.729655 38 H 3.221109 2.430868 2.696363 3.764230 3.740770 39 H 3.737336 3.895218 2.130724 3.583632 4.906575 40 H 5.174828 5.056599 3.427922 5.641411 6.490964 41 H 5.617167 5.721195 3.426240 5.350913 7.005015 42 H 4.940541 2.866967 3.708977 6.205565 5.545498 43 H 4.943097 5.330406 7.140658 5.843355 3.496288 44 H 6.457832 4.455000 4.811514 7.232617 7.034435 45 H 6.338330 6.756015 8.536475 6.948785 4.844019 46 H 4.575089 5.511548 6.318626 4.473159 3.727814 47 H 8.292430 8.711539 10.398629 8.662521 6.866864 48 H 7.055564 7.804969 8.688756 6.854485 6.149176 16 17 18 19 20 16 C 0.000000 17 C 2.370956 0.000000 18 C 6.652288 6.785262 0.000000 19 C 1.384962 2.785484 8.010950 0.000000 20 C 2.757270 1.390996 8.124931 2.426980 0.000000 21 C 3.397439 4.133277 6.913652 4.111398 4.747834 22 C 6.643236 7.238311 1.376662 8.003962 8.516511 23 C 2.366527 2.386161 8.639310 1.387474 1.386682 24 C 7.936864 7.778985 1.463997 9.283651 9.147215 25 C 4.560575 4.133883 7.409092 5.151018 4.765176 26 C 9.121545 9.110420 2.503749 10.487945 10.480118 27 C 8.187676 7.617044 2.481497 9.476015 8.976889 28 C 10.332583 10.122947 3.772781 11.688591 11.501792 29 C 9.514895 8.796589 3.758614 10.786021 10.144439 30 C 10.518712 9.991153 4.270959 11.833635 11.358378 31 C 11.867889 11.216125 5.694776 13.167560 12.571871 32 H 2.770851 3.853135 4.307848 4.000261 4.826314 33 H 4.134103 4.467430 3.687471 5.458088 5.719804 34 H 2.953766 4.202307 4.710045 4.239837 5.205248 35 H 4.548484 3.780923 4.079708 5.566446 4.939304 36 H 3.362606 2.959870 5.333161 4.145914 3.809944 37 H 4.564050 4.592759 4.287062 5.527677 5.547205 38 H 3.975967 2.861609 4.930570 5.024481 4.173487 39 H 3.352057 1.084802 6.559198 3.870238 2.149227 40 H 2.153720 3.868187 8.675782 1.082756 3.412469 41 H 3.840846 2.165497 8.884354 3.401629 1.083674 42 H 3.303573 4.625781 7.147763 3.948781 5.127066 43 H 7.555533 8.270017 2.221044 8.907839 9.536661 44 H 5.441579 4.663250 8.144892 5.906932 5.178183 45 H 9.207068 9.465775 2.733889 10.582180 10.815464 46 H 7.457473 6.694949 2.672472 8.694349 8.034457 47 H 11.246679 11.136075 4.648504 12.614231 12.516244 48 H 9.884969 8.917092 4.628382 11.097370 10.225260 21 22 23 24 25 21 C 0.000000 22 C 6.821001 0.000000 23 C 4.715892 8.826200 0.000000 24 C 8.013512 2.532716 9.799022 0.000000 25 C 2.086797 7.661009 5.218941 8.232436 0.000000 26 C 8.981731 3.012190 11.080419 1.404281 9.263053 27 C 8.353952 3.777685 9.798567 1.403793 8.260951 28 C 10.103280 4.394968 12.197131 2.426219 10.189548 29 C 9.547611 4.954512 11.040330 2.426193 9.284003 30 C 10.369375 5.211826 12.188131 2.807075 10.206905 31 C 11.641745 6.611288 13.462337 4.230902 11.344283 32 H 4.770334 4.221500 4.858831 5.680521 5.927246 33 H 3.263001 3.773172 6.107799 4.754818 3.892899 34 H 2.651281 4.420369 5.192938 6.018243 4.134812 35 H 6.309975 4.895173 5.699713 4.860509 6.501580 36 H 5.952984 5.810070 4.305642 6.360984 6.444228 37 H 6.866788 4.716374 5.936190 5.297335 7.528687 38 H 3.742466 5.585377 5.070127 5.672597 3.229936 39 H 4.619189 7.202799 3.374240 7.385626 4.197794 40 H 4.576223 8.522066 2.162635 10.009868 5.859004 41 H 5.574249 9.382666 2.144431 9.808801 5.263329 42 H 1.081464 6.859965 4.813446 8.356807 3.147954 43 H 7.534461 1.080730 9.793512 2.938764 8.437021 44 H 3.131198 8.505385 5.763206 8.842681 1.080964 45 H 8.999112 2.705098 11.295440 2.163912 9.488928 46 H 7.826320 4.049081 8.917934 2.147351 7.646934 47 H 10.904479 5.052445 13.174263 3.409881 11.041664 48 H 9.977282 5.899811 11.220341 3.410084 9.520895 26 27 28 29 30 26 C 0.000000 27 C 2.414497 0.000000 28 C 1.383476 2.788893 0.000000 29 C 2.788118 1.384684 2.427043 0.000000 30 C 2.413586 2.414041 1.404628 1.403430 0.000000 31 C 3.715028 3.716264 2.451405 2.451446 1.423828 32 H 6.802118 6.136846 8.069387 7.515084 8.390245 33 H 5.741084 5.203156 6.883963 6.440785 7.196483 34 H 6.967979 6.605371 8.230084 7.924854 8.663076 35 H 6.236122 4.591109 7.163675 5.781244 6.977094 36 H 7.687907 6.281511 8.734050 7.519774 8.668697 37 H 6.524215 5.381459 7.587476 6.625944 7.639765 38 H 6.927809 5.472658 7.827573 6.568419 7.678048 39 H 8.745853 7.049464 9.652314 8.139205 9.390019 40 H 11.157459 10.305337 12.404975 11.641477 12.636217 41 H 11.168895 9.504771 12.116793 10.594943 11.863464 42 H 9.266999 8.839139 10.464221 10.086357 10.847189 43 H 2.895987 4.318202 4.229420 5.311085 5.282937 44 H 9.873200 8.739139 10.701188 9.660011 10.610261 45 H 1.085682 3.404015 2.131306 3.873753 3.391650 46 H 3.393557 1.084529 3.873344 2.147066 3.400616 47 H 2.146654 3.873711 1.084831 3.409285 2.158867 48 H 3.873072 2.147931 3.409309 1.084969 2.157431 31 32 33 34 35 31 C 0.000000 32 H 9.785858 0.000000 33 H 8.521956 3.317438 0.000000 34 H 10.038720 2.568989 1.776989 0.000000 35 H 8.210884 3.060561 4.275513 4.710686 0.000000 36 H 9.938278 2.498769 4.737195 4.517888 1.773431 37 H 8.930980 2.488659 4.909525 4.843424 1.770736 38 H 8.864049 4.030515 2.554134 3.491427 3.458268 39 H 10.548362 4.301921 4.499836 4.654217 3.451892 40 H 13.995613 4.535481 6.139037 4.710261 6.451395 41 H 13.014287 5.800984 6.568685 6.208522 5.490096 42 H 12.163764 4.674799 3.658345 2.546230 6.692185 43 H 6.610961 5.158422 4.582123 5.175278 5.960387 44 H 11.664755 6.869326 4.780730 5.186759 7.115790 45 H 4.580658 6.830909 5.828442 6.882328 6.734890 46 H 4.595613 5.570759 4.821490 6.187456 3.668786 47 H 2.673297 8.947569 7.716392 9.021146 8.204189 48 H 2.673147 8.046410 7.005198 8.522928 5.964644 36 37 38 39 40 36 H 0.000000 37 H 1.771448 0.000000 38 H 3.961724 4.801102 0.000000 39 H 3.101212 4.637354 2.389796 0.000000 40 H 4.963546 6.194849 6.000408 4.952910 0.000000 41 H 4.472420 6.239647 4.726750 2.500936 4.299539 42 H 6.163324 6.979293 4.552359 5.275586 4.175935 43 H 6.857029 5.698900 6.558088 8.254458 9.359908 44 H 7.135438 8.290390 3.752304 4.566858 6.643439 45 H 8.029967 6.811290 7.364352 9.212758 11.165248 46 H 5.407303 4.684120 4.679152 6.075552 9.572455 47 H 9.739214 8.540590 8.813908 10.691576 13.293796 48 H 7.736710 6.979303 6.748413 8.159194 12.007216 41 42 43 44 45 41 H 0.000000 42 H 6.042431 0.000000 43 H 10.421765 7.507552 0.000000 44 H 5.474615 4.164188 9.283408 0.000000 45 H 11.578576 9.170979 2.218233 10.173013 0.000000 46 H 8.513161 8.361804 4.797786 8.101143 4.296739 47 H 13.154040 11.224389 4.673928 11.558284 2.455825 48 H 10.570617 10.593374 6.336355 9.797929 4.958684 46 47 48 46 H 0.000000 47 H 4.958173 0.000000 48 H 2.480760 4.304126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935899 0.0606656 0.0594669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6148205523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= -0.000013 0.000053 -0.000014 Rot= 1.000000 0.000021 0.000002 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.89D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1461 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2488 986. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599521 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005005 -0.000004006 -0.000010620 2 9 -0.000000481 -0.000004057 -0.000001875 3 9 0.000004974 0.000003510 -0.000001061 4 8 0.000001417 0.000004827 -0.000000386 5 7 -0.000005142 -0.000002850 -0.000010479 6 7 -0.000000374 0.000002945 -0.000000280 7 7 0.000010735 -0.000002524 0.000004082 8 7 0.000006288 0.000001976 0.000008233 9 7 -0.000001932 0.000001828 0.000003833 10 6 0.000006592 -0.000000422 0.000001153 11 6 -0.000005677 0.000001706 -0.000009434 12 6 -0.000000160 0.000003051 0.000008695 13 6 -0.000004119 0.000002779 -0.000003432 14 6 0.000001073 -0.000005277 -0.000005054 15 6 0.000001865 -0.000003305 0.000009146 16 6 -0.000004180 -0.000001567 -0.000000979 17 6 0.000000297 0.000002654 -0.000002065 18 6 -0.000006437 -0.000003305 -0.000000445 19 6 0.000006308 0.000000559 0.000000831 20 6 -0.000000793 0.000001946 -0.000000504 21 6 -0.000002543 0.000001409 0.000008030 22 6 0.000005074 -0.000004749 0.000000963 23 6 -0.000004765 0.000000830 -0.000010119 24 6 0.000004143 -0.000000672 0.000002803 25 6 -0.000010326 -0.000007541 0.000010934 26 6 0.000002543 -0.000000861 0.000000063 27 6 0.000002136 0.000002797 -0.000008553 28 6 -0.000004700 -0.000002558 0.000005922 29 6 -0.000002055 0.000001849 0.000005251 30 6 0.000000163 0.000001063 -0.000002739 31 6 0.000001705 0.000004594 0.000004531 32 1 -0.000002213 -0.000000506 -0.000000408 33 1 0.000000338 -0.000004201 0.000001449 34 1 0.000000117 -0.000000538 0.000000644 35 1 0.000001428 0.000004509 -0.000003122 36 1 0.000002068 0.000002419 -0.000004833 37 1 -0.000000345 0.000002005 -0.000005771 38 1 -0.000002944 0.000001658 -0.000001100 39 1 0.000002762 0.000005929 0.000001001 40 1 -0.000001171 -0.000001900 -0.000003929 41 1 0.000001213 0.000005156 -0.000002323 42 1 -0.000001909 -0.000008047 0.000000060 43 1 0.000000260 -0.000005775 -0.000001097 44 1 0.000001133 0.000000379 0.000007383 45 1 -0.000000250 -0.000003219 0.000001431 46 1 0.000001928 0.000003116 0.000001139 47 1 0.000000345 -0.000002208 0.000003075 48 1 0.000000617 0.000004592 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010934 RMS 0.000004165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008338 RMS 0.000002121 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= -2.96D-08 DEPred=-2.62D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.86D-03 DXMaxT set to 3.89D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00116 0.00251 0.00447 0.00518 0.00629 Eigenvalues --- 0.00982 0.00994 0.01299 0.01429 0.01511 Eigenvalues --- 0.01678 0.01801 0.01856 0.02030 0.02041 Eigenvalues --- 0.02115 0.02125 0.02129 0.02167 0.02171 Eigenvalues --- 0.02172 0.02192 0.02207 0.02212 0.02224 Eigenvalues --- 0.02238 0.02255 0.02259 0.02269 0.02274 Eigenvalues --- 0.02328 0.02407 0.02460 0.02684 0.03192 Eigenvalues --- 0.03869 0.04151 0.04881 0.04957 0.05425 Eigenvalues --- 0.05632 0.05671 0.05847 0.05882 0.06262 Eigenvalues --- 0.06806 0.07835 0.07972 0.09281 0.12955 Eigenvalues --- 0.14892 0.15879 0.15935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16006 0.16010 Eigenvalues --- 0.16028 0.16052 0.16094 0.16222 0.17280 Eigenvalues --- 0.17674 0.19360 0.19498 0.21609 0.21991 Eigenvalues --- 0.22571 0.22841 0.23026 0.23419 0.23794 Eigenvalues --- 0.24210 0.24323 0.24722 0.24940 0.24999 Eigenvalues --- 0.25027 0.25249 0.25547 0.26017 0.26693 Eigenvalues --- 0.27855 0.28360 0.29146 0.29642 0.30112 Eigenvalues --- 0.32284 0.32636 0.33177 0.33485 0.34234 Eigenvalues --- 0.34361 0.34529 0.34590 0.34856 0.35264 Eigenvalues --- 0.35360 0.35378 0.35434 0.35529 0.35596 Eigenvalues --- 0.35675 0.35818 0.35877 0.36077 0.36206 Eigenvalues --- 0.36600 0.39608 0.41421 0.41947 0.42240 Eigenvalues --- 0.42974 0.43379 0.44827 0.45150 0.46012 Eigenvalues --- 0.46672 0.46783 0.47036 0.47097 0.47554 Eigenvalues --- 0.47815 0.48121 0.48610 0.50827 0.51561 Eigenvalues --- 0.52326 0.52980 0.54270 0.55924 0.60025 Eigenvalues --- 0.62263 0.65057 1.22274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.74270244D-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: 1.02894 0.21708 -0.23085 -0.01518 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039222 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31974 -0.00001 -0.00001 -0.00004 -0.00006 3.31968 R2 3.23347 0.00000 -0.00000 0.00002 0.00002 3.23349 R3 2.56593 0.00000 -0.00001 0.00000 -0.00001 2.56592 R4 2.53859 -0.00001 0.00002 -0.00001 0.00001 2.53859 R5 2.66687 0.00000 0.00000 0.00002 0.00002 2.66688 R6 1.84052 0.00000 0.00000 -0.00000 -0.00000 1.84052 R7 2.57177 -0.00001 0.00001 -0.00001 -0.00001 2.57177 R8 2.73717 -0.00001 0.00001 -0.00003 -0.00001 2.73715 R9 2.54395 0.00000 -0.00002 0.00000 -0.00002 2.54393 R10 2.45780 0.00000 -0.00000 0.00000 0.00000 2.45780 R11 2.60338 -0.00000 -0.00000 -0.00001 -0.00001 2.60337 R12 2.50967 0.00000 -0.00000 0.00001 0.00001 2.50968 R13 2.50310 -0.00001 0.00001 -0.00001 0.00000 2.50310 R14 2.56129 -0.00000 0.00000 -0.00001 -0.00001 2.56128 R15 2.20956 -0.00000 -0.00000 -0.00000 -0.00001 2.20956 R16 2.94510 -0.00000 -0.00002 -0.00001 -0.00003 2.94506 R17 2.92149 0.00000 -0.00001 0.00001 0.00000 2.92149 R18 2.89038 0.00000 0.00001 0.00001 0.00002 2.89040 R19 2.88150 0.00000 0.00000 0.00001 0.00001 2.88151 R20 2.83681 0.00000 -0.00001 0.00002 0.00001 2.83682 R21 2.07136 0.00000 0.00000 0.00001 0.00002 2.07138 R22 2.06709 0.00000 -0.00000 -0.00000 -0.00000 2.06709 R23 2.06133 -0.00000 0.00000 -0.00000 0.00000 2.06133 R24 2.63600 0.00000 0.00001 0.00000 0.00001 2.63601 R25 2.63915 -0.00000 -0.00001 -0.00001 -0.00002 2.63913 R26 2.06147 0.00000 -0.00000 0.00000 -0.00000 2.06147 R27 2.06552 -0.00000 0.00001 -0.00000 0.00000 2.06553 R28 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R29 2.61720 -0.00000 0.00001 -0.00001 -0.00000 2.61719 R30 2.62860 0.00000 0.00001 0.00000 0.00001 2.62861 R31 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R32 2.60151 -0.00000 0.00000 0.00000 0.00000 2.60152 R33 2.76655 0.00000 -0.00000 0.00002 0.00001 2.76657 R34 2.62195 0.00000 -0.00001 0.00001 0.00000 2.62195 R35 2.04611 0.00000 -0.00000 0.00000 0.00000 2.04611 R36 2.62045 -0.00000 -0.00001 -0.00001 -0.00001 2.62044 R37 2.04785 0.00000 -0.00000 0.00000 -0.00000 2.04785 R38 2.04367 0.00000 0.00000 0.00000 0.00001 2.04368 R39 2.04228 0.00000 -0.00000 0.00000 -0.00000 2.04228 R40 2.65371 0.00000 -0.00000 -0.00000 -0.00000 2.65370 R41 2.65278 0.00001 -0.00001 0.00001 0.00000 2.65279 R42 2.04273 -0.00000 0.00000 -0.00000 0.00000 2.04273 R43 2.61439 -0.00000 0.00000 -0.00001 -0.00001 2.61438 R44 2.05164 0.00000 0.00001 0.00000 0.00001 2.05165 R45 2.61667 -0.00000 0.00001 -0.00001 -0.00000 2.61667 R46 2.04946 -0.00000 0.00000 -0.00001 -0.00000 2.04946 R47 2.65436 0.00000 -0.00001 0.00001 0.00000 2.65436 R48 2.05003 0.00000 0.00000 0.00000 0.00001 2.05004 R49 2.65210 -0.00000 -0.00000 -0.00000 -0.00001 2.65209 R50 2.05030 0.00000 0.00000 0.00001 0.00001 2.05030 R51 2.69065 -0.00000 0.00001 -0.00000 0.00001 2.69065 A1 1.55718 0.00000 -0.00000 0.00001 0.00001 1.55719 A2 1.86520 0.00000 0.00001 -0.00001 -0.00000 1.86519 A3 2.09068 0.00000 0.00001 0.00001 0.00002 2.09070 A4 1.91169 0.00001 0.00000 0.00003 0.00003 1.91172 A5 2.26803 -0.00001 0.00000 -0.00003 -0.00003 2.26800 A6 1.95172 0.00000 -0.00000 0.00000 -0.00000 1.95172 A7 1.77974 -0.00001 0.00000 -0.00003 -0.00003 1.77971 A8 1.78497 -0.00000 0.00000 -0.00000 -0.00000 1.78497 A9 1.86435 0.00000 0.00001 0.00004 0.00005 1.86440 A10 1.89865 0.00000 0.00003 -0.00002 0.00000 1.89865 A11 1.93351 -0.00000 -0.00000 -0.00003 -0.00003 1.93348 A12 1.92274 -0.00000 -0.00001 -0.00001 -0.00001 1.92273 A13 1.91431 -0.00000 0.00001 -0.00002 -0.00001 1.91430 A14 1.92921 0.00000 -0.00003 0.00004 0.00001 1.92921 A15 1.93736 0.00001 -0.00001 0.00004 0.00003 1.93739 A16 1.95732 -0.00000 0.00000 0.00000 0.00001 1.95733 A17 1.84970 -0.00000 0.00002 -0.00004 -0.00002 1.84969 A18 1.92932 -0.00000 0.00003 -0.00002 0.00000 1.92932 A19 1.90811 0.00000 -0.00002 0.00002 -0.00000 1.90811 A20 1.87891 0.00000 -0.00002 -0.00001 -0.00003 1.87888 A21 1.93298 -0.00000 0.00001 -0.00002 -0.00001 1.93297 A22 1.90037 0.00000 -0.00000 0.00002 0.00002 1.90039 A23 1.87604 -0.00000 -0.00001 -0.00001 -0.00002 1.87602 A24 1.89654 -0.00000 0.00005 -0.00004 0.00001 1.89655 A25 1.95705 0.00000 -0.00005 0.00005 0.00000 1.95706 A26 1.89992 -0.00000 -0.00000 -0.00001 -0.00001 1.89991 A27 2.14126 0.00000 0.00000 0.00001 0.00001 2.14127 A28 2.11238 -0.00001 -0.00000 -0.00002 -0.00002 2.11236 A29 2.02951 0.00000 -0.00000 0.00001 0.00001 2.02952 A30 1.92475 -0.00000 0.00000 -0.00003 -0.00002 1.92473 A31 1.93258 0.00000 -0.00001 0.00001 0.00000 1.93258 A32 1.92756 -0.00000 0.00001 -0.00000 0.00001 1.92757 A33 1.89529 0.00000 -0.00001 0.00001 -0.00000 1.89528 A34 1.89212 0.00000 0.00001 0.00000 0.00001 1.89213 A35 1.89052 -0.00000 -0.00000 0.00001 0.00000 1.89052 A36 1.98674 0.00000 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1.93187 A55 2.13612 -0.00000 0.00001 -0.00001 0.00000 2.13612 A56 2.21514 0.00000 -0.00001 0.00003 0.00001 2.21515 A57 1.92822 -0.00000 -0.00000 -0.00002 -0.00002 1.92820 A58 2.10461 0.00000 0.00001 0.00001 0.00002 2.10464 A59 2.25029 0.00000 -0.00001 0.00000 -0.00000 2.25028 A60 2.06839 -0.00000 -0.00000 -0.00001 -0.00001 2.06838 A61 2.08453 0.00000 -0.00000 0.00001 0.00001 2.08453 A62 2.13027 -0.00000 0.00000 -0.00000 0.00000 2.13027 A63 2.12203 -0.00000 0.00001 -0.00001 -0.00000 2.12203 A64 2.09124 0.00000 -0.00000 0.00001 0.00001 2.09125 A65 2.06992 0.00000 -0.00000 0.00000 -0.00000 2.06991 A66 2.01623 0.00001 -0.00001 0.00002 0.00001 2.01624 A67 2.11529 -0.00000 0.00001 -0.00002 -0.00001 2.11528 A68 2.15164 -0.00000 -0.00000 -0.00000 -0.00001 2.15163 A69 2.11164 -0.00000 0.00000 -0.00000 0.00000 2.11164 A70 2.09712 0.00000 -0.00000 0.00000 0.00000 2.09712 A71 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A72 2.11069 -0.00000 0.00000 -0.00001 -0.00001 2.11069 A73 2.07247 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3.14036 D116 -0.00115 -0.00000 -0.00001 -0.00000 -0.00001 -0.00116 D117 0.00081 0.00000 0.00000 0.00001 0.00001 0.00082 D118 -3.14057 -0.00000 -0.00000 0.00000 -0.00000 -3.14058 D119 -3.14136 0.00000 0.00002 0.00000 0.00003 -3.14134 D120 0.00043 -0.00000 0.00001 0.00000 0.00002 0.00045 D121 -0.00048 0.00000 -0.00001 -0.00001 -0.00001 -0.00049 D122 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D123 3.14103 0.00000 -0.00001 0.00000 -0.00001 3.14103 D124 -0.00076 0.00000 0.00000 0.00001 0.00001 -0.00076 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001648 0.000006 NO RMS Displacement 0.000392 0.000004 NO Predicted change in Energy=-8.532734D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755591 -1.464496 2.590422 2 9 0 -3.558658 -1.029389 1.727032 3 9 0 -6.952206 -0.992026 -1.506403 4 8 0 -0.809247 0.388062 -1.204944 5 7 0 -2.246283 1.997537 0.858336 6 7 0 1.598410 -1.026723 0.198356 7 7 0 -2.024619 2.787164 -0.227693 8 7 0 -3.926355 3.413068 0.841675 9 7 0 8.787263 0.604444 -1.729303 10 6 0 -1.522310 -0.149330 -0.112064 11 6 0 -0.843616 -1.505727 0.246204 12 6 0 -1.418573 0.829725 1.079895 13 6 0 -2.986497 -0.388380 -0.484196 14 6 0 -0.758217 -2.413746 -0.975808 15 6 0 0.514479 -1.315126 0.856769 16 6 0 -3.938864 -0.815549 0.441180 17 6 0 -3.442370 -0.174512 -1.786826 18 6 0 2.686316 -0.898491 1.033769 19 6 0 -5.272683 -1.025226 0.132836 20 6 0 -4.770327 -0.372909 -2.150221 21 6 0 -3.386671 2.376439 1.465107 22 6 0 2.412318 -1.099033 2.367904 23 6 0 -5.664328 -0.796113 -1.178351 24 6 0 3.994256 -0.576492 0.460259 25 6 0 -3.061279 3.616010 -0.181795 26 6 0 5.137570 -0.443772 1.264759 27 6 0 4.122934 -0.393741 -0.925629 28 6 0 6.367946 -0.140640 0.709534 29 6 0 5.349201 -0.090470 -1.492766 30 6 0 6.485043 0.038764 -0.678661 31 6 0 7.749123 0.349641 -1.255512 32 1 0 -1.485042 -1.973789 1.001837 33 1 0 -0.377053 1.148129 1.181749 34 1 0 -1.740667 0.372548 2.016433 35 1 0 -0.113592 -1.967351 -1.734239 36 1 0 -1.748739 -2.572426 -1.409857 37 1 0 -0.344365 -3.386216 -0.700268 38 1 0 -1.061075 1.326457 -1.272761 39 1 0 -2.720631 0.151669 -2.528107 40 1 0 -5.976204 -1.352140 0.888182 41 1 0 -5.112857 -0.204728 -3.164487 42 1 0 -3.767448 1.877942 2.346061 43 1 0 3.085528 -1.061866 3.212524 44 1 0 -3.184643 4.399533 -0.916204 45 1 0 5.066900 -0.579501 2.339606 46 1 0 3.241121 -0.493875 -1.548990 47 1 0 7.244720 -0.040928 1.340556 48 1 0 5.438300 0.048396 -2.565120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421256 0.000000 3 F 8.741702 4.687501 0.000000 4 O 4.503942 4.262031 6.303291 0.000000 5 N 4.898677 3.411633 6.056005 2.985399 0.000000 6 N 2.573707 5.378867 8.718971 3.125329 4.935928 7 N 5.809299 4.554152 6.340228 2.861441 1.360921 8 N 6.983506 4.544720 5.837303 4.801633 2.196964 9 N 9.351379 12.924296 15.821798 9.613260 11.418218 10 C 3.771197 2.881578 5.669047 1.411254 2.464720 11 C 2.838049 3.129090 6.375766 2.386095 3.822962 12 C 3.503160 2.907757 6.374073 2.405584 1.448439 13 C 4.961303 2.372296 4.139583 2.421313 2.836002 14 C 3.988820 4.130891 6.377172 2.811625 5.003782 15 C 1.756701 4.174859 7.838391 2.983917 4.312255 16 C 5.203680 1.357829 3.592277 3.735359 3.309426 17 C 6.200584 3.618222 3.614681 2.754707 3.625645 18 C 2.543861 6.284699 9.968065 4.345804 5.722611 19 C 6.524782 2.340803 2.347127 4.869220 4.338496 20 C 7.362135 4.114874 2.357627 4.142799 4.587071 21 C 5.759987 3.420212 5.734935 4.210218 1.346188 22 C 1.711088 6.005674 10.134891 5.035392 5.793971 23 C 7.474339 3.595763 1.343366 4.997478 4.861646 24 C 3.976820 7.671789 11.129486 5.174641 6.762279 25 C 6.932908 5.046854 6.174779 4.066710 2.089389 26 C 4.690522 8.728174 12.415418 6.492766 7.787583 27 C 4.984790 8.151534 11.106483 5.001564 7.033325 28 C 6.065383 10.018116 13.530029 7.446936 8.876873 29 C 6.297748 9.518331 12.334408 6.183714 8.220634 30 C 6.765598 10.382882 13.502124 7.321588 9.079383 31 C 8.184851 11.775534 14.764555 8.558605 10.348528 32 H 2.793460 2.391167 6.094671 3.302260 4.046172 33 H 3.176956 3.893781 7.418833 2.541810 2.078488 34 H 3.152063 2.313930 6.436815 3.353365 2.058501 35 H 4.439712 4.972791 6.911571 2.512381 5.195204 36 H 4.847826 3.936602 5.439030 3.112735 5.126090 37 H 3.966303 4.666701 7.074289 3.836142 5.918727 38 H 5.100381 4.559242 6.335249 0.973963 2.529158 39 H 6.394955 4.494819 4.500905 2.336671 3.885901 40 H 6.944588 2.579217 2.610805 5.840113 5.013335 41 H 8.315328 5.198322 2.598516 4.765739 5.408357 42 H 5.629341 2.979826 5.763756 4.855959 2.131097 43 H 2.444940 6.808301 11.091856 6.065113 6.582580 44 H 7.887250 6.049774 6.603921 4.670951 3.130351 45 H 4.408346 8.658978 12.626199 6.930305 7.894171 46 H 4.924906 7.566775 10.205581 4.159526 6.489526 47 H 6.759993 10.855386 14.510771 8.457540 9.719414 48 H 7.127147 10.026437 12.479103 6.402912 8.635508 6 7 8 9 10 6 N 0.000000 7 N 5.277650 0.000000 8 N 7.116785 2.269780 0.000000 9 N 7.619460 11.131751 13.271562 0.000000 10 C 3.256543 2.981389 4.402241 10.462836 0.000000 11 C 2.489021 4.477529 5.835444 10.055311 1.558459 12 C 3.650438 2.430771 3.608238 10.587796 1.545986 13 C 4.679181 3.327925 4.134280 11.880968 1.529533 14 C 2.975935 5.404897 6.876925 10.039592 2.541156 15 C 1.300612 4.944882 6.486682 8.877582 2.538942 16 C 5.546618 4.134158 4.247558 12.987751 2.567033 17 C 5.484221 3.634892 4.473700 12.254550 2.547958 18 C 1.377641 6.112957 7.896445 6.864032 4.425687 19 C 6.871406 5.021377 4.691856 14.276045 3.859076 20 C 6.819392 4.606635 4.898709 13.599288 3.841053 21 C 6.167431 2.211210 1.324585 12.710188 3.513234 22 C 2.318321 6.444072 7.928884 7.767165 4.746944 23 C 7.395665 5.195296 4.981793 14.529748 4.325691 24 C 2.451811 6.929236 8.876832 5.400158 5.562600 25 C 6.588792 1.328064 1.355372 12.322834 4.068300 26 C 3.742017 7.997707 9.859460 4.835641 6.807080 27 C 2.835000 6.956844 9.077786 4.837172 5.708801 28 C 4.878003 8.937873 10.891232 3.515134 7.932921 29 C 4.219584 8.015885 10.186281 3.515555 7.009099 30 C 5.077756 8.953850 11.049641 2.593079 8.029578 31 C 6.468336 10.125412 12.251512 1.169246 9.354994 32 H 3.324183 4.946672 5.916408 10.937397 2.137947 33 H 3.098305 2.717984 4.224115 9.630913 2.160779 34 H 4.051272 3.308641 3.924544 11.176834 2.202393 35 H 2.747846 5.341078 7.079647 9.264953 2.814452 36 H 4.022308 5.495346 6.755556 11.009173 2.758066 37 H 3.185767 6.415388 7.838272 10.018528 3.494420 38 H 3.843762 2.038198 4.127301 9.885317 1.933366 39 H 5.241787 3.566815 4.842099 11.544467 2.713639 40 H 7.612919 5.830440 5.187605 15.120826 4.720637 41 H 7.551523 5.207052 5.526805 13.997423 4.713002 42 H 6.468550 3.238572 2.155236 13.260888 3.897801 43 H 3.361244 7.263865 8.649420 7.727096 5.754805 44 H 7.318750 2.102245 2.147880 12.585323 4.909393 45 H 4.100656 8.259244 9.953042 5.639046 7.043680 46 H 2.456755 6.343427 8.506009 5.656723 4.987358 47 H 5.844418 9.817238 11.703499 3.495708 8.887220 48 H 4.851539 8.286107 10.517796 3.496188 7.382863 11 12 13 14 15 11 C 0.000000 12 C 2.545575 0.000000 13 C 2.524656 2.527557 0.000000 14 C 1.524829 3.896419 3.051069 0.000000 15 C 1.501180 2.896008 3.861849 2.486978 0.000000 16 C 3.177251 3.076808 1.394918 3.831267 4.500506 17 C 3.557930 3.649977 1.396569 3.588397 4.893490 18 C 3.667344 4.454096 5.894509 4.266052 2.218510 19 C 4.456497 4.380859 2.452131 4.851544 5.839466 20 C 4.737635 4.807726 2.440886 4.652020 6.152961 21 C 4.798340 2.532612 3.406486 5.984372 5.405247 22 C 3.907444 4.478259 6.147089 4.791782 2.435573 23 C 5.076630 5.076362 2.796225 5.169882 6.526005 24 C 4.930954 5.626732 7.046864 5.293750 3.579337 25 C 5.597624 3.471847 4.016488 6.503268 6.179058 26 C 6.159528 6.681241 8.310377 6.607665 4.722148 27 C 5.222674 6.018911 7.123124 5.282856 4.128782 28 C 7.354235 7.855486 9.433556 7.667437 5.971949 29 C 6.586194 7.298500 8.401775 6.554800 5.513133 30 C 7.546528 8.135434 9.483161 7.652968 6.311751 31 C 8.918111 9.472658 10.788565 8.949266 7.718371 32 H 1.096125 2.805388 2.641247 2.152421 2.110205 33 H 2.852346 1.093856 3.456217 4.181781 2.639709 34 H 2.732458 1.090807 2.895557 4.205015 3.046104 35 H 2.160599 4.176836 3.508467 1.090884 2.744667 36 H 2.167864 4.228770 2.675621 1.093029 3.441011 37 H 2.163631 4.700751 4.001821 1.092197 2.729724 38 H 3.221151 2.430954 2.696248 3.764177 3.741020 39 H 3.737239 3.895227 2.130707 3.583582 4.906609 40 H 5.174860 5.056608 3.427915 5.641706 6.490864 41 H 5.617102 5.721241 3.426236 5.350978 7.005027 42 H 4.940385 2.866906 3.708970 6.205551 5.545139 43 H 4.943101 5.330399 7.140646 5.843294 3.496286 44 H 6.457840 4.454991 4.811445 7.232694 7.034505 45 H 6.338330 6.755306 8.536252 6.948987 4.844016 46 H 4.575111 5.511415 6.318872 4.473158 3.727829 47 H 8.292432 8.710834 10.398473 8.662725 6.866861 48 H 7.055587 7.804698 8.688971 6.854551 6.149189 16 17 18 19 20 16 C 0.000000 17 C 2.370959 0.000000 18 C 6.652146 6.785329 0.000000 19 C 1.384960 2.785473 8.010830 0.000000 20 C 2.757284 1.391002 8.124995 2.426979 0.000000 21 C 3.397371 4.133464 6.913203 4.111364 4.748053 22 C 6.643052 7.238362 1.376665 8.003763 8.516519 23 C 2.366534 2.386153 8.639282 1.387476 1.386675 24 C 7.936744 7.779099 1.464003 9.283573 9.147347 25 C 4.560369 4.133934 7.408991 5.150764 4.765188 26 C 9.121302 9.110435 2.503751 10.487740 10.480149 27 C 8.187715 7.617319 2.481509 9.476114 8.977202 28 C 10.332369 10.123006 3.772780 11.688427 11.501881 29 C 9.514938 8.796889 3.758621 10.786138 10.144795 30 C 10.518638 9.991349 4.270971 11.833627 11.358623 31 C 11.867833 11.216351 5.694792 13.167581 12.572160 32 H 2.770758 3.852943 4.307843 4.000145 4.826115 33 H 4.134123 4.467437 3.687109 5.458103 5.719829 34 H 2.953822 4.202362 4.709495 4.239911 5.205339 35 H 4.548825 3.781243 4.079683 5.566848 4.939683 36 H 3.362975 2.959810 5.333205 4.146312 3.809987 37 H 4.564171 4.592743 4.287271 5.527807 5.547209 38 H 3.975859 2.861422 4.930863 5.024317 4.173288 39 H 3.352054 1.084804 6.559335 3.870229 2.149240 40 H 2.153716 3.868176 8.675611 1.082756 3.412466 41 H 3.840859 2.165500 8.884467 3.401632 1.083674 42 H 3.303460 4.625905 7.147150 3.948732 5.127245 43 H 7.555337 8.270088 2.221044 8.907610 9.536674 44 H 5.441361 4.663292 8.144913 5.906641 5.178165 45 H 9.206711 9.465682 2.733889 10.581847 10.815372 46 H 7.457643 6.695342 2.672484 8.694580 8.034887 47 H 11.246398 11.136079 4.648503 12.613993 12.516273 48 H 9.885112 8.917495 4.628392 11.097603 10.225737 21 22 23 24 25 21 C 0.000000 22 C 6.820720 0.000000 23 C 4.716002 8.826091 0.000000 24 C 8.012965 2.532723 9.799057 0.000000 25 C 2.086792 7.661126 5.218794 8.232246 0.000000 26 C 8.980891 3.012190 11.080339 1.404279 9.262584 27 C 8.353662 3.777698 9.798789 1.403795 8.261011 28 C 10.102432 4.394963 12.197105 2.426213 10.189071 29 C 9.547257 4.954518 11.040589 2.426190 9.284008 30 C 10.368761 5.211835 12.188270 2.807080 10.206656 31 C 11.641116 6.611300 13.462517 4.230912 11.344021 32 H 4.770251 4.221463 4.858659 5.680533 5.927171 33 H 3.262949 3.773233 6.107817 4.754283 3.892911 34 H 2.651201 4.419996 5.193027 6.017616 4.134763 35 H 6.310101 4.895077 5.700130 4.860527 6.501758 36 H 5.953108 5.810057 4.305893 6.361060 6.444193 37 H 6.866780 4.716375 5.936262 5.297642 7.528718 38 H 3.742563 5.585866 5.069926 5.672825 3.230027 39 H 4.619412 7.202940 3.374238 7.385815 4.197961 40 H 4.576114 8.521792 2.162636 10.009736 5.858681 41 H 5.574521 9.382718 2.144433 9.809001 5.263408 42 H 1.081468 6.859472 4.813544 8.356108 3.147954 43 H 7.534240 1.080730 9.793385 2.938765 8.437248 44 H 3.131192 8.505619 5.763010 8.842628 1.080964 45 H 8.998066 2.705092 11.295229 2.163913 9.488259 46 H 7.826308 4.049097 8.918281 2.147352 7.647262 47 H 10.903469 5.052439 13.174168 3.409878 11.041030 48 H 9.977105 5.899820 11.220725 3.410082 9.521079 26 27 28 29 30 26 C 0.000000 27 C 2.414495 0.000000 28 C 1.383470 2.788888 0.000000 29 C 2.788109 1.384684 2.427031 0.000000 30 C 2.413588 2.414045 1.404629 1.403426 0.000000 31 C 3.715034 3.716273 2.451414 2.451451 1.423832 32 H 6.802137 6.136862 8.069405 7.515106 8.390275 33 H 5.740392 5.202719 6.883235 6.440275 7.195844 34 H 6.967176 6.604903 8.229274 7.924336 8.662405 35 H 6.236183 4.591105 7.163744 5.781271 6.977157 36 H 7.688042 6.281536 8.734185 7.519823 8.668803 37 H 6.524639 5.381678 7.587913 6.626212 7.640143 38 H 6.927908 5.472982 7.827657 6.568693 7.678217 39 H 8.745953 7.049808 9.652461 8.139580 9.390295 40 H 11.157190 10.305388 12.404744 11.641543 12.636150 41 H 11.169002 9.505159 12.116971 10.595394 11.863807 42 H 9.266008 8.838700 10.463226 10.085858 10.846432 43 H 2.895981 4.318207 4.229407 5.311081 5.282936 44 H 9.872863 8.739350 10.700848 9.660178 10.610163 45 H 1.085686 3.404018 2.131304 3.873747 3.391654 46 H 3.393554 1.084528 3.873337 2.147068 3.400619 47 H 2.146651 3.873709 1.084834 3.409275 2.158864 48 H 3.873065 2.147930 3.409301 1.084973 2.157427 31 32 33 34 35 31 C 0.000000 32 H 9.785896 0.000000 33 H 8.521300 3.317587 0.000000 34 H 10.038041 2.569055 1.776983 0.000000 35 H 8.210963 3.060561 4.275350 4.710631 0.000000 36 H 9.938394 2.498834 4.737138 4.518008 1.773428 37 H 8.931376 2.488626 4.909516 4.843391 1.770744 38 H 8.864200 4.030530 2.554273 3.491503 3.458303 39 H 10.548670 4.301716 4.499814 4.654242 3.452119 40 H 13.995573 4.535405 6.139057 4.710336 6.451806 41 H 13.014685 5.800765 6.568701 6.208611 5.490456 42 H 12.162994 4.674627 3.658282 2.546115 6.692219 43 H 6.610962 5.158377 4.582313 5.174973 5.960264 44 H 11.664647 6.869261 4.780753 5.186717 7.116020 45 H 4.580666 6.830931 5.827689 6.881411 6.734972 46 H 4.595621 5.570770 4.821234 6.187176 3.668725 47 H 2.673301 8.947594 7.715601 9.020253 8.204281 48 H 2.673148 8.046433 7.004767 8.522516 5.964654 36 37 38 39 40 36 H 0.000000 37 H 1.771451 0.000000 38 H 3.961435 4.801116 0.000000 39 H 3.100927 4.637270 2.389591 0.000000 40 H 4.964024 6.195018 6.000254 4.952901 0.000000 41 H 4.472360 6.239612 4.726531 2.500949 4.299541 42 H 6.163430 6.979182 4.552413 5.275733 4.175816 43 H 6.856992 5.698835 6.558673 8.254636 9.359584 44 H 7.135385 8.290458 3.752395 4.567043 6.643068 45 H 8.030141 6.811775 7.364371 9.212757 11.164844 46 H 5.407257 4.684194 4.679615 6.076009 9.572643 47 H 9.739382 8.541085 8.813932 10.691673 13.293485 48 H 7.736722 6.979502 6.748741 8.159668 12.007401 41 42 43 44 45 41 H 0.000000 42 H 6.042663 0.000000 43 H 10.421827 7.507097 0.000000 44 H 5.474669 4.164188 9.283767 0.000000 45 H 11.578556 9.169775 2.218219 10.172465 0.000000 46 H 8.513659 8.361637 4.797796 8.101623 4.296741 47 H 13.154161 11.223232 4.673912 11.557780 2.455822 48 H 10.571198 10.593051 6.336354 9.798289 4.958682 46 47 48 46 H 0.000000 47 H 4.958170 0.000000 48 H 2.480761 4.304118 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935975 0.0606672 0.0594671 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6230820885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= -0.000009 0.000000 0.000043 Rot= 1.000000 -0.000018 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2840 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 961. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3427 3120. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599521 A.U. after 6 cycles NFock= 6 Conv=0.67D-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 0.000001874 -0.000006423 -0.000000539 2 9 0.000000918 -0.000003739 -0.000001040 3 9 0.000006954 0.000002846 -0.000002058 4 8 0.000004366 -0.000000610 0.000004586 5 7 0.000008789 -0.000008057 -0.000003900 6 7 0.000000655 0.000000491 -0.000006256 7 7 -0.000004700 -0.000008146 0.000002854 8 7 -0.000004838 -0.000006094 -0.000001246 9 7 0.000004115 0.000005388 0.000001836 10 6 -0.000002590 0.000005301 -0.000005140 11 6 -0.000003361 -0.000005564 -0.000004553 12 6 -0.000002249 -0.000000334 0.000007001 13 6 0.000001984 0.000000506 0.000005305 14 6 -0.000000299 0.000000589 -0.000003396 15 6 -0.000000433 -0.000001588 0.000001422 16 6 -0.000004122 0.000000132 -0.000007289 17 6 -0.000004233 0.000002360 -0.000008763 18 6 -0.000001338 -0.000003805 0.000000622 19 6 0.000005953 -0.000001499 0.000002078 20 6 0.000005928 0.000005176 -0.000001288 21 6 -0.000007771 0.000003373 0.000007426 22 6 0.000000430 -0.000002311 -0.000002221 23 6 -0.000010085 0.000000593 -0.000005683 24 6 -0.000000066 -0.000000553 0.000002561 25 6 0.000002036 0.000010510 0.000016064 26 6 -0.000000333 -0.000002628 0.000004965 27 6 0.000002239 0.000002379 -0.000004156 28 6 0.000003841 -0.000000690 0.000006070 29 6 -0.000002787 0.000002770 -0.000002515 30 6 0.000000710 0.000002726 0.000000243 31 6 -0.000006905 -0.000001617 0.000006995 32 1 0.000000672 0.000001670 -0.000004823 33 1 0.000000460 -0.000003786 0.000000308 34 1 0.000000967 -0.000001769 0.000000620 35 1 0.000001856 0.000003571 -0.000004369 36 1 0.000001941 0.000002380 -0.000004420 37 1 0.000000019 0.000002414 -0.000005187 38 1 -0.000001351 0.000001859 0.000002641 39 1 0.000000164 0.000004670 0.000000318 40 1 -0.000001466 -0.000001681 -0.000004219 41 1 0.000000494 0.000005016 -0.000002523 42 1 0.000002156 -0.000002160 0.000001588 43 1 -0.000001712 -0.000005935 -0.000000431 44 1 0.000000677 0.000000112 0.000007102 45 1 0.000000012 -0.000003113 -0.000001208 46 1 0.000001513 0.000002914 0.000000267 47 1 -0.000001280 -0.000002265 0.000002556 48 1 0.000000195 0.000004621 0.000001802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016064 RMS 0.000004058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008727 RMS 0.000001754 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= -7.03D-09 DEPred=-8.53D-09 R= 8.24D-01 Trust test= 8.24D-01 RLast= 1.63D-03 DXMaxT set to 3.89D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00103 0.00233 0.00440 0.00505 0.00559 Eigenvalues --- 0.00950 0.00984 0.01289 0.01421 0.01505 Eigenvalues --- 0.01672 0.01801 0.01873 0.02029 0.02041 Eigenvalues --- 0.02116 0.02125 0.02134 0.02154 0.02170 Eigenvalues --- 0.02172 0.02192 0.02207 0.02212 0.02234 Eigenvalues --- 0.02241 0.02258 0.02261 0.02272 0.02310 Eigenvalues --- 0.02400 0.02453 0.02551 0.02881 0.03638 Eigenvalues --- 0.03902 0.04365 0.04886 0.05094 0.05431 Eigenvalues --- 0.05640 0.05671 0.05851 0.05898 0.06434 Eigenvalues --- 0.07122 0.07861 0.08004 0.09295 0.12651 Eigenvalues --- 0.14912 0.15843 0.15971 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16007 0.16013 Eigenvalues --- 0.16029 0.16055 0.16101 0.16266 0.17179 Eigenvalues --- 0.17576 0.19244 0.19479 0.21961 0.22141 Eigenvalues --- 0.22616 0.22922 0.23333 0.23542 0.23981 Eigenvalues --- 0.24312 0.24420 0.24720 0.24983 0.25010 Eigenvalues --- 0.25205 0.25434 0.25571 0.25928 0.27000 Eigenvalues --- 0.27806 0.28373 0.29124 0.29686 0.30297 Eigenvalues --- 0.32306 0.32551 0.33298 0.33595 0.34315 Eigenvalues --- 0.34365 0.34523 0.34586 0.34859 0.35275 Eigenvalues --- 0.35361 0.35379 0.35440 0.35534 0.35581 Eigenvalues --- 0.35676 0.35737 0.35908 0.35994 0.36314 Eigenvalues --- 0.36558 0.39520 0.41431 0.41942 0.42237 Eigenvalues --- 0.43046 0.43713 0.44887 0.45227 0.45909 Eigenvalues --- 0.46709 0.47027 0.47164 0.47488 0.47620 Eigenvalues --- 0.47819 0.48161 0.48578 0.50446 0.51696 Eigenvalues --- 0.52381 0.52996 0.54210 0.55810 0.60342 Eigenvalues --- 0.61945 0.65450 1.22698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.96000894D-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: 1.59071 -0.64599 0.05528 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026981 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 0.00000 -0.00003 0.00001 -0.00002 3.31967 R2 3.23349 -0.00000 0.00001 -0.00000 0.00000 3.23349 R3 2.56592 0.00000 -0.00000 0.00000 0.00000 2.56593 R4 2.53859 -0.00001 0.00000 -0.00001 -0.00001 2.53859 R5 2.66688 -0.00000 0.00001 -0.00001 -0.00000 2.66688 R6 1.84052 0.00000 -0.00000 -0.00000 -0.00000 1.84052 R7 2.57177 -0.00000 -0.00000 -0.00000 -0.00001 2.57176 R8 2.73715 -0.00000 -0.00001 -0.00000 -0.00001 2.73714 R9 2.54393 0.00001 -0.00001 0.00001 0.00000 2.54393 R10 2.45780 0.00000 0.00000 0.00000 0.00000 2.45780 R11 2.60337 0.00000 -0.00001 0.00000 -0.00000 2.60336 R12 2.50968 0.00000 0.00001 0.00000 0.00001 2.50969 R13 2.50310 -0.00000 -0.00000 0.00000 0.00000 2.50310 R14 2.56128 -0.00000 -0.00000 -0.00000 -0.00001 2.56127 R15 2.20956 0.00000 -0.00000 0.00000 0.00000 2.20956 R16 2.94506 0.00000 -0.00002 0.00001 -0.00001 2.94505 R17 2.92149 0.00000 0.00000 0.00000 0.00000 2.92149 R18 2.89040 0.00000 0.00001 0.00000 0.00001 2.89041 R19 2.88151 -0.00000 0.00001 -0.00000 0.00000 2.88151 R20 2.83682 0.00000 0.00000 0.00001 0.00001 2.83683 R21 2.07138 -0.00000 0.00001 -0.00001 0.00000 2.07138 R22 2.06709 0.00000 -0.00000 0.00000 0.00000 2.06709 R23 2.06133 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R24 2.63601 -0.00000 0.00000 -0.00000 0.00000 2.63601 R25 2.63913 0.00001 -0.00001 0.00001 0.00000 2.63913 R26 2.06147 0.00000 -0.00000 0.00000 0.00000 2.06148 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R28 2.06395 -0.00000 -0.00000 -0.00000 -0.00000 2.06395 R29 2.61719 -0.00000 -0.00000 -0.00000 -0.00001 2.61719 R30 2.62861 -0.00000 0.00001 -0.00001 0.00000 2.62861 R31 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R32 2.60152 -0.00000 0.00000 -0.00000 0.00000 2.60152 R33 2.76657 0.00000 0.00001 -0.00000 0.00000 2.76657 R34 2.62195 0.00000 0.00000 0.00000 0.00001 2.62196 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62044 0.00000 -0.00001 0.00001 -0.00000 2.62044 R37 2.04785 0.00000 -0.00000 0.00000 0.00000 2.04785 R38 2.04368 -0.00000 0.00000 -0.00001 -0.00000 2.04368 R39 2.04228 -0.00000 -0.00000 -0.00000 -0.00000 2.04228 R40 2.65370 0.00000 -0.00000 0.00000 0.00000 2.65370 R41 2.65279 0.00000 0.00000 0.00001 0.00001 2.65279 R42 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R43 2.61438 -0.00000 -0.00001 0.00000 -0.00000 2.61438 R44 2.05165 -0.00000 0.00000 -0.00000 -0.00000 2.05165 R45 2.61667 -0.00000 -0.00000 -0.00000 -0.00000 2.61667 R46 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R47 2.65436 0.00000 0.00000 0.00001 0.00001 2.65437 R48 2.05004 -0.00000 0.00000 -0.00000 0.00000 2.05004 R49 2.65209 0.00000 -0.00000 0.00000 0.00000 2.65209 R50 2.05030 -0.00000 0.00000 -0.00000 0.00000 2.05030 R51 2.69065 -0.00000 0.00000 -0.00001 -0.00000 2.69065 A1 1.55719 -0.00000 0.00000 -0.00000 0.00000 1.55719 A2 1.86519 -0.00000 -0.00000 -0.00002 -0.00002 1.86518 A3 2.09070 0.00000 0.00001 0.00001 0.00001 2.09071 A4 1.91172 -0.00000 0.00002 -0.00002 0.00000 1.91172 A5 2.26800 0.00000 -0.00002 0.00001 -0.00001 2.26799 A6 1.95172 -0.00000 -0.00000 -0.00001 -0.00001 1.95172 A7 1.77971 0.00000 -0.00002 0.00002 -0.00000 1.77971 A8 1.78497 -0.00000 -0.00000 0.00001 0.00000 1.78497 A9 1.86440 -0.00000 0.00003 -0.00002 0.00001 1.86441 A10 1.89865 -0.00000 0.00000 -0.00002 -0.00002 1.89863 A11 1.93348 0.00000 -0.00002 0.00002 -0.00000 1.93348 A12 1.92273 0.00000 -0.00001 -0.00000 -0.00001 1.92272 A13 1.91430 -0.00000 -0.00001 -0.00000 -0.00001 1.91429 A14 1.92921 0.00000 0.00000 0.00002 0.00003 1.92924 A15 1.93739 0.00000 0.00002 0.00001 0.00002 1.93741 A16 1.95733 0.00000 0.00000 0.00000 0.00000 1.95733 A17 1.84969 -0.00000 -0.00001 -0.00001 -0.00002 1.84967 A18 1.92932 -0.00000 0.00000 -0.00002 -0.00001 1.92931 A19 1.90811 0.00000 -0.00000 0.00001 0.00001 1.90813 A20 1.87888 0.00000 -0.00002 0.00001 -0.00001 1.87887 A21 1.93297 0.00000 -0.00000 -0.00000 -0.00001 1.93297 A22 1.90039 0.00000 0.00001 -0.00000 0.00001 1.90040 A23 1.87602 -0.00000 -0.00001 0.00002 0.00001 1.87603 A24 1.89655 -0.00000 0.00000 -0.00003 -0.00003 1.89652 A25 1.95706 0.00000 0.00000 0.00003 0.00003 1.95708 A26 1.89991 -0.00000 -0.00000 -0.00000 -0.00001 1.89990 A27 2.14127 -0.00000 0.00001 -0.00000 0.00000 2.14127 A28 2.11236 0.00000 -0.00001 0.00001 -0.00000 2.11236 A29 2.02952 -0.00000 0.00001 -0.00001 0.00000 2.02952 A30 1.92473 0.00000 -0.00001 0.00000 -0.00001 1.92472 A31 1.93258 0.00000 0.00000 0.00001 0.00001 1.93258 A32 1.92757 -0.00000 0.00001 -0.00001 -0.00000 1.92757 A33 1.89528 -0.00000 -0.00000 0.00000 0.00000 1.89528 A34 1.89213 0.00000 0.00001 -0.00000 0.00001 1.89214 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98675 0.00000 0.00000 0.00000 0.00000 1.98675 A37 2.11153 0.00000 -0.00001 0.00001 0.00000 2.11153 A38 2.18490 -0.00000 0.00000 -0.00001 -0.00001 2.18489 A39 2.07748 -0.00000 0.00001 -0.00001 -0.00000 2.07748 A40 2.04504 0.00000 0.00000 -0.00000 0.00000 2.04504 A41 2.16060 0.00000 -0.00001 0.00001 -0.00000 2.16060 A42 2.13348 -0.00000 0.00000 -0.00000 0.00000 2.13348 A43 2.05583 0.00000 -0.00001 0.00000 -0.00001 2.05582 A44 2.09385 0.00000 0.00001 0.00000 0.00001 2.09386 A45 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A46 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A47 2.20123 -0.00000 -0.00000 -0.00001 -0.00001 2.20122 A48 2.04569 -0.00000 0.00000 -0.00000 0.00000 2.04569 A49 2.11315 0.00000 -0.00000 0.00001 0.00001 2.11316 A50 2.12434 -0.00000 -0.00000 -0.00001 -0.00001 2.12433 A51 2.06680 0.00000 -0.00001 0.00000 -0.00000 2.06680 A52 2.12250 0.00000 -0.00000 0.00000 -0.00000 2.12249 A53 2.09388 -0.00000 0.00001 -0.00001 0.00000 2.09389 A54 1.93187 0.00000 -0.00001 0.00000 -0.00000 1.93187 A55 2.13612 -0.00000 0.00000 -0.00001 -0.00001 2.13611 A56 2.21515 -0.00000 0.00001 0.00001 0.00001 2.21516 A57 1.92820 0.00000 -0.00001 0.00000 -0.00001 1.92820 A58 2.10464 -0.00000 0.00001 -0.00001 0.00000 2.10464 A59 2.25028 0.00000 -0.00000 0.00001 0.00000 2.25029 A60 2.06838 0.00000 -0.00001 0.00000 -0.00000 2.06838 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08454 A62 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12203 -0.00000 -0.00000 -0.00000 -0.00001 2.12202 A64 2.09125 0.00000 0.00000 -0.00000 0.00000 2.09125 A65 2.06991 0.00000 -0.00000 0.00000 0.00000 2.06992 A66 2.01624 0.00000 0.00001 -0.00001 -0.00000 2.01624 A67 2.11528 -0.00000 -0.00001 0.00000 -0.00000 2.11527 A68 2.15163 0.00000 -0.00001 0.00001 0.00001 2.15164 A69 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A70 2.09712 0.00000 0.00000 0.00000 0.00000 2.09713 A71 2.07442 -0.00000 -0.00000 -0.00000 -0.00000 2.07442 A72 2.11069 -0.00000 -0.00000 0.00000 -0.00000 2.11069 A73 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 A74 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A75 2.09296 -0.00000 0.00000 -0.00001 -0.00000 2.09296 A76 2.10072 0.00000 -0.00000 0.00000 -0.00000 2.10072 A77 2.08950 0.00000 -0.00000 0.00001 0.00000 2.08950 A78 2.09361 -0.00000 0.00001 -0.00001 -0.00000 2.09361 A79 2.10084 0.00000 -0.00000 0.00000 -0.00000 2.10084 A80 2.08873 0.00000 -0.00000 0.00000 0.00000 2.08873 A81 2.08756 0.00000 -0.00001 0.00001 0.00000 2.08756 A82 2.09705 -0.00000 0.00000 -0.00001 -0.00000 2.09705 A83 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A84 3.14162 0.00000 0.00001 -0.00002 -0.00001 3.14161 A85 3.14212 -0.00000 0.00005 -0.00013 -0.00007 3.14205 D1 0.00779 0.00000 -0.00003 0.00007 0.00004 0.00783 D2 -3.12795 0.00000 -0.00001 0.00003 0.00002 -3.12793 D3 -0.00657 -0.00000 0.00003 -0.00006 -0.00003 -0.00660 D4 -3.13731 -0.00000 0.00006 -0.00002 0.00004 -3.13726 D5 -2.87306 -0.00000 -0.00011 -0.00001 -0.00012 -2.87317 D6 -0.79793 -0.00000 -0.00010 -0.00003 -0.00013 -0.79806 D7 1.32603 0.00000 -0.00010 -0.00001 -0.00011 1.32592 D8 3.00359 0.00000 0.00000 0.00014 0.00014 3.00373 D9 0.01647 0.00000 -0.00005 0.00013 0.00008 0.01656 D10 -1.03702 0.00000 -0.00002 0.00007 0.00006 -1.03696 D11 1.04736 -0.00000 -0.00000 0.00003 0.00002 1.04738 D12 3.10283 -0.00000 -0.00001 0.00003 0.00002 3.10286 D13 1.91427 0.00000 0.00005 0.00009 0.00014 1.91441 D14 -2.28453 0.00000 0.00006 0.00004 0.00010 -2.28443 D15 -0.22906 0.00000 0.00006 0.00004 0.00010 -0.22896 D16 -0.02338 0.00000 0.00000 0.00001 0.00002 -0.02337 D17 3.12752 0.00000 -0.00007 0.00001 -0.00006 3.12746 D18 -2.98990 -0.00000 -0.00006 0.00000 -0.00005 -2.98995 D19 0.16100 -0.00000 -0.00013 -0.00000 -0.00013 0.16087 D20 -0.00663 -0.00000 0.00002 -0.00005 -0.00004 -0.00667 D21 3.12883 -0.00000 -0.00000 -0.00002 -0.00002 3.12881 D22 0.00141 0.00000 0.00001 0.00001 0.00001 0.00143 D23 3.13992 0.00000 -0.00003 0.00003 -0.00000 3.13992 D24 -0.00492 -0.00001 0.00008 -0.00023 -0.00016 -0.00508 D25 3.12781 0.00000 -0.00000 0.00002 0.00001 3.12782 D26 0.01874 -0.00000 0.00004 -0.00014 -0.00011 0.01863 D27 -3.13268 -0.00000 0.00011 -0.00014 -0.00003 -3.13271 D28 -0.00841 0.00001 -0.00007 0.00024 0.00017 -0.00824 D29 -3.14094 -0.00000 0.00001 -0.00001 -0.00001 -3.14094 D30 -0.94159 0.00000 0.00013 -0.00008 0.00005 -0.94154 D31 1.22610 -0.00000 0.00015 -0.00010 0.00005 1.22615 D32 -3.01156 -0.00000 0.00013 -0.00010 0.00003 -3.01153 D33 -3.00100 0.00000 0.00011 -0.00004 0.00007 -3.00093 D34 -0.83331 0.00000 0.00013 -0.00006 0.00007 -0.83324 D35 1.21221 0.00000 0.00011 -0.00006 0.00006 1.21227 D36 1.15487 0.00000 0.00012 -0.00007 0.00005 1.15492 D37 -2.96063 -0.00000 0.00014 -0.00009 0.00005 -2.96057 D38 -0.91511 -0.00000 0.00012 -0.00008 0.00003 -0.91507 D39 1.28354 0.00000 0.00003 0.00004 0.00006 1.28361 D40 -0.80315 0.00000 0.00001 0.00006 0.00007 -0.80307 D41 -2.90408 0.00000 0.00001 0.00007 0.00009 -2.90400 D42 -2.96147 -0.00000 0.00006 0.00000 0.00006 -2.96141 D43 1.23503 -0.00000 0.00004 0.00003 0.00007 1.23510 D44 -0.86591 0.00000 0.00004 0.00004 0.00008 -0.86583 D45 -0.84301 -0.00000 0.00005 0.00001 0.00006 -0.84295 D46 -2.92970 -0.00000 0.00003 0.00004 0.00007 -2.92963 D47 1.25255 -0.00000 0.00003 0.00005 0.00008 1.25263 D48 -3.05168 -0.00000 0.00004 -0.00000 0.00004 -3.05164 D49 0.08028 -0.00000 0.00005 0.00005 0.00009 0.08037 D50 1.17767 0.00000 0.00002 0.00001 0.00003 1.17770 D51 -1.97356 0.00000 0.00003 0.00005 0.00009 -1.97348 D52 -0.94577 -0.00000 0.00003 -0.00000 0.00003 -0.94574 D53 2.18619 0.00000 0.00004 0.00004 0.00008 2.18627 D54 1.11829 0.00000 0.00007 0.00001 0.00008 1.11837 D55 -0.97986 0.00000 0.00008 0.00000 0.00008 -0.97978 D56 -3.07390 0.00000 0.00008 0.00000 0.00008 -3.07382 D57 -1.06523 0.00000 0.00005 0.00002 0.00007 -1.06517 D58 3.11981 -0.00000 0.00006 0.00001 0.00007 3.11988 D59 1.02576 -0.00000 0.00006 0.00001 0.00006 1.02583 D60 -3.13052 0.00000 0.00007 0.00001 0.00008 -3.13044 D61 1.05452 -0.00000 0.00008 0.00000 0.00008 1.05460 D62 -1.03953 -0.00000 0.00007 0.00000 0.00007 -1.03945 D63 1.78216 0.00000 0.00012 0.00006 0.00017 1.78233 D64 -1.35289 -0.00000 0.00014 0.00002 0.00016 -1.35273 D65 -2.32885 0.00000 0.00015 0.00005 0.00020 -2.32866 D66 0.81929 0.00000 0.00017 0.00001 0.00018 0.81946 D67 -0.24581 0.00000 0.00014 0.00006 0.00020 -0.24561 D68 2.90232 0.00000 0.00016 0.00002 0.00018 2.90251 D69 0.00067 0.00000 -0.00000 0.00003 0.00003 0.00070 D70 3.12900 0.00000 -0.00001 0.00005 0.00004 3.12905 D71 -3.13171 -0.00000 -0.00001 -0.00001 -0.00002 -3.13173 D72 -0.00338 0.00000 -0.00001 0.00000 -0.00001 -0.00339 D73 -3.13181 -0.00000 -0.00001 -0.00004 -0.00005 -3.13186 D74 0.01611 -0.00000 -0.00001 -0.00004 -0.00005 0.01606 D75 0.00074 -0.00000 -0.00001 0.00001 0.00000 0.00074 D76 -3.13452 -0.00000 -0.00001 0.00001 -0.00000 -3.13452 D77 3.13239 0.00000 0.00001 0.00001 0.00002 3.13241 D78 -0.00685 0.00000 0.00000 0.00001 0.00002 -0.00684 D79 0.00383 -0.00000 0.00002 -0.00001 0.00001 0.00384 D80 -3.13541 -0.00000 0.00001 -0.00000 0.00000 -3.13541 D81 0.00124 -0.00000 0.00001 -0.00001 0.00000 0.00124 D82 -3.14055 0.00000 0.00000 0.00001 0.00001 -3.14054 D83 3.13636 -0.00000 0.00002 -0.00001 0.00001 3.13637 D84 -0.00542 0.00000 0.00000 0.00001 0.00001 -0.00541 D85 0.00448 0.00000 -0.00003 0.00004 0.00002 0.00450 D86 3.13406 -0.00000 -0.00006 -0.00000 -0.00007 3.13400 D87 -3.13378 0.00000 0.00001 0.00002 0.00003 -3.13375 D88 -0.00419 -0.00000 -0.00002 -0.00003 -0.00005 -0.00425 D89 -3.13356 -0.00000 -0.00039 -0.00009 -0.00047 -3.13403 D90 0.00774 -0.00000 -0.00039 -0.00008 -0.00047 0.00727 D91 0.00456 -0.00000 -0.00043 -0.00006 -0.00049 0.00408 D92 -3.13733 -0.00000 -0.00043 -0.00006 -0.00048 -3.13781 D93 3.14104 -0.00000 0.00001 -0.00001 -0.00001 3.14104 D94 -0.00163 -0.00000 -0.00001 0.00000 -0.00000 -0.00164 D95 -0.00291 -0.00000 0.00002 -0.00001 0.00000 -0.00291 D96 3.13760 -0.00000 0.00000 -0.00000 0.00000 3.13760 D97 3.13972 0.00000 -0.00002 0.00002 -0.00000 3.13972 D98 -0.00078 0.00000 -0.00001 0.00001 -0.00000 -0.00078 D99 -0.00168 0.00000 -0.00001 0.00000 -0.00001 -0.00169 D100 3.14100 -0.00000 0.00001 -0.00001 -0.00001 3.14100 D101 3.14031 0.00000 -0.00003 0.00000 -0.00003 3.14028 D102 -0.00060 -0.00000 -0.00006 -0.00001 -0.00007 -0.00067 D103 -0.00099 -0.00000 -0.00003 -0.00000 -0.00003 -0.00102 D104 3.14129 -0.00000 -0.00006 -0.00001 -0.00007 3.14121 D105 -3.13998 -0.00000 0.00003 -0.00000 0.00003 -3.13995 D106 0.00224 -0.00000 0.00002 -0.00000 0.00002 0.00226 D107 0.00133 0.00000 0.00003 0.00000 0.00003 0.00135 D108 -3.13964 -0.00000 0.00002 0.00000 0.00002 -3.13962 D109 -0.00007 -0.00000 0.00001 0.00000 0.00001 -0.00006 D110 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D111 3.14085 0.00000 0.00004 0.00001 0.00005 3.14090 D112 -0.00018 0.00000 0.00003 0.00001 0.00004 -0.00014 D113 -0.00059 0.00000 -0.00001 0.00000 -0.00001 -0.00060 D114 3.14107 -0.00000 -0.00001 -0.00000 -0.00001 3.14106 D115 3.14036 0.00000 -0.00000 0.00000 0.00000 3.14037 D116 -0.00116 0.00000 -0.00001 0.00000 -0.00001 -0.00117 D117 0.00082 0.00000 0.00001 0.00000 0.00001 0.00084 D118 -3.14058 0.00000 -0.00000 0.00000 0.00000 -3.14057 D119 -3.14134 0.00000 0.00002 0.00001 0.00003 -3.14131 D120 0.00045 0.00000 0.00001 0.00001 0.00002 0.00047 D121 -0.00049 -0.00000 -0.00001 -0.00001 -0.00001 -0.00051 D122 3.14091 -0.00000 0.00000 -0.00001 -0.00001 3.14090 D123 3.14103 -0.00000 -0.00000 -0.00000 -0.00001 3.14102 D124 -0.00076 -0.00000 0.00001 -0.00000 0.00000 -0.00075 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001648 0.000006 NO RMS Displacement 0.000270 0.000004 NO Predicted change in Energy=-3.611976D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755572 -1.464952 2.590299 2 9 0 -3.558653 -1.029204 1.727053 3 9 0 -6.952252 -0.991950 -1.506326 4 8 0 -0.809249 0.387998 -1.205049 5 7 0 -2.246128 1.997516 0.858320 6 7 0 1.598350 -1.026750 0.198300 7 7 0 -2.024609 2.787105 -0.227762 8 7 0 -3.926114 3.413152 0.841929 9 7 0 8.787189 0.604768 -1.729131 10 6 0 -1.522296 -0.149361 -0.112143 11 6 0 -0.843671 -1.505794 0.246101 12 6 0 -1.418425 0.829693 1.079807 13 6 0 -2.986515 -0.388341 -0.484223 14 6 0 -0.758291 -2.413817 -0.975911 15 6 0 0.514432 -1.315276 0.856686 16 6 0 -3.938879 -0.815422 0.441197 17 6 0 -3.442401 -0.174551 -1.786862 18 6 0 2.686258 -0.898616 1.033723 19 6 0 -5.272707 -1.025078 0.132888 20 6 0 -4.770368 -0.372939 -2.150225 21 6 0 -3.386379 2.376509 1.465296 22 6 0 2.412283 -1.099375 2.367830 23 6 0 -5.664367 -0.796048 -1.178313 24 6 0 3.994191 -0.576503 0.460254 25 6 0 -3.061149 3.616093 -0.181630 26 6 0 5.137394 -0.443327 1.264838 27 6 0 4.122972 -0.394102 -0.925674 28 6 0 6.367770 -0.140126 0.709654 29 6 0 5.349239 -0.090763 -1.492769 30 6 0 6.484975 0.038902 -0.678583 31 6 0 7.749055 0.349844 -1.255392 32 1 0 -1.485129 -1.973818 1.001732 33 1 0 -0.376880 1.148065 1.181528 34 1 0 -1.740411 0.372543 2.016394 35 1 0 -0.113569 -1.967477 -1.734294 36 1 0 -1.748799 -2.572392 -1.410029 37 1 0 -0.344557 -3.386329 -0.700346 38 1 0 -1.061121 1.326378 -1.272906 39 1 0 -2.720659 0.151561 -2.528171 40 1 0 -5.976231 -1.351919 0.888263 41 1 0 -5.112905 -0.204825 -3.164502 42 1 0 -3.767048 1.878016 2.346299 43 1 0 3.085510 -1.062375 3.212443 44 1 0 -3.184580 4.399620 -0.916024 45 1 0 5.066632 -0.578710 2.339722 46 1 0 3.241241 -0.494569 -1.549097 47 1 0 7.244457 -0.040055 1.340740 48 1 0 5.438422 0.047820 -2.565154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421267 0.000000 3 F 8.741660 4.687499 0.000000 4 O 4.504082 4.262031 6.303294 0.000000 5 N 4.898840 3.411517 6.056076 2.985409 0.000000 6 N 2.573704 5.378826 8.718931 3.125290 4.935770 7 N 5.809548 4.553988 6.340162 2.861451 1.360917 8 N 6.983615 4.544557 5.837528 4.801721 2.196963 9 N 9.351369 12.924198 15.821795 9.613183 11.417914 10 C 3.771294 2.881582 5.669050 1.411253 2.464713 11 C 2.838046 3.129134 6.375719 2.386100 3.822941 12 C 3.503319 2.907749 6.374144 2.405568 1.448434 13 C 4.961349 2.372296 4.139579 2.421317 2.836002 14 C 3.988731 4.131003 6.377162 2.811631 5.003791 15 C 1.756691 4.174853 7.838351 2.983961 4.312225 16 C 5.203691 1.357829 3.592273 3.735362 3.309383 17 C 6.200617 3.618224 3.614678 2.754716 3.625732 18 C 2.543858 6.284637 9.968021 4.345808 5.722480 19 C 6.524760 2.340803 2.347124 4.869221 4.338490 20 C 7.362138 4.114879 2.357626 4.142807 4.587177 21 C 5.760053 3.420099 5.735199 4.210288 1.346190 22 C 1.711091 6.005630 10.134848 5.035476 5.793976 23 C 7.474321 3.595767 1.343361 4.997484 4.861710 24 C 3.976819 7.671712 11.129450 5.174605 6.762072 25 C 6.933106 5.046719 6.174915 4.066822 2.089389 26 C 4.690514 8.728007 12.415308 6.492611 7.787129 27 C 4.984794 8.151544 11.106537 5.001653 7.033343 28 C 6.065373 10.017955 13.529935 7.446784 8.876421 29 C 6.297747 9.518322 12.334464 6.183767 8.220592 30 C 6.765591 10.382793 13.502107 7.321525 9.079119 31 C 8.184842 11.775441 14.764546 8.558537 10.348251 32 H 2.793426 2.391210 6.094576 3.302252 4.046131 33 H 3.177253 3.893812 7.418877 2.541731 2.078489 34 H 3.152092 2.314004 6.436978 3.353356 2.058500 35 H 4.439599 4.972915 6.911673 2.512436 5.195251 36 H 4.847774 3.936785 5.439025 3.112664 5.126090 37 H 3.966146 4.666766 7.074199 3.836171 5.918716 38 H 5.100612 4.559186 6.335184 0.973961 2.529188 39 H 6.395000 4.494816 4.500907 2.336673 3.886007 40 H 6.944557 2.579225 2.610794 5.840117 5.013310 41 H 8.315327 5.198327 2.598521 4.765748 5.408494 42 H 5.629303 2.979736 5.764109 4.856007 2.131093 43 H 2.444943 6.808259 11.091818 6.065227 6.582644 44 H 7.887477 6.049621 6.604002 4.671065 3.130350 45 H 4.408339 8.658743 12.626022 6.930073 7.893539 46 H 4.924915 7.566871 10.205711 4.159779 6.489789 47 H 6.759982 10.855175 14.510632 8.457331 9.718829 48 H 7.127149 10.026483 12.479224 6.403046 8.635612 6 7 8 9 10 6 N 0.000000 7 N 5.277580 0.000000 8 N 7.116649 2.269779 0.000000 9 N 7.619465 11.131562 13.271227 0.000000 10 C 3.256474 2.981361 4.402282 10.462736 0.000000 11 C 2.489023 4.477515 5.835452 10.055322 1.558455 12 C 3.650256 2.430773 3.608234 10.587506 1.545989 13 C 4.679144 3.327835 4.134352 11.880916 1.529539 14 C 2.975985 5.404893 6.877006 10.039691 2.541173 15 C 1.300614 4.944925 6.486655 8.877586 2.538947 16 C 5.546582 4.134022 4.247538 12.987690 2.567041 17 C 5.484185 3.634878 4.473940 12.254532 2.547964 18 C 1.377640 6.112949 7.896302 6.864029 4.425644 19 C 6.871368 5.021249 4.691901 14.276000 3.859080 20 C 6.819356 4.606619 4.899003 13.599287 3.841060 21 C 6.167250 2.211211 1.324586 12.709807 3.513280 22 C 2.318323 6.444209 7.928843 7.767150 4.746968 23 C 7.395630 5.195225 4.981993 14.529734 4.325699 24 C 2.451815 6.929154 8.876613 5.400152 5.562528 25 C 6.588723 1.328068 1.355368 12.322579 4.068358 26 C 3.742020 7.997363 9.858928 4.835634 6.806905 27 C 2.835009 6.957004 9.077851 4.837170 5.708834 28 C 4.878006 8.937530 10.890699 3.515129 7.932753 29 C 4.219592 8.015984 10.186285 3.515556 7.009105 30 C 5.077759 8.953707 11.049357 2.593077 8.029488 31 C 6.468339 10.125254 12.251212 1.169247 9.354901 32 H 3.324197 4.946622 5.916366 10.937424 2.137930 33 H 3.098079 2.718006 4.224098 9.630539 2.160758 34 H 4.051026 3.308642 3.924534 11.176460 2.202414 35 H 2.747827 5.341139 7.079802 9.264986 2.814504 36 H 4.022330 5.495273 6.755645 11.009234 2.758059 37 H 3.185917 6.415387 7.838310 10.018785 3.494427 38 H 3.843754 2.038224 4.127389 9.885246 1.933353 39 H 5.241746 3.566855 4.842382 11.544455 2.713635 40 H 7.612888 5.830296 5.187584 15.120779 4.720646 41 H 7.551486 5.207078 5.527180 13.997441 4.713008 42 H 6.468312 3.238568 2.155243 13.260436 3.897833 43 H 3.361246 7.264077 8.649425 7.727074 5.754855 44 H 7.318718 2.102247 2.147881 12.585122 4.909443 45 H 4.100659 8.258715 9.952277 5.639037 7.043434 46 H 2.456767 6.343854 8.506366 5.656721 4.987513 47 H 5.844421 9.816751 11.702782 3.495702 8.887000 48 H 4.851549 8.286369 10.517994 3.496194 7.382935 11 12 13 14 15 11 C 0.000000 12 C 2.545566 0.000000 13 C 2.524649 2.527588 0.000000 14 C 1.524831 3.896423 3.051113 0.000000 15 C 1.501185 2.895964 3.861848 2.486972 0.000000 16 C 3.177261 3.076836 1.394919 3.831345 4.500496 17 C 3.557885 3.650038 1.396570 3.588370 4.893478 18 C 3.667344 4.453942 5.894480 4.266073 2.218507 19 C 4.456485 4.380904 2.452128 4.851595 5.839441 20 C 4.737583 4.807802 2.440888 4.651985 6.152937 21 C 4.798341 2.532605 3.406598 5.984443 5.405183 22 C 3.907448 4.478240 6.147097 4.791754 2.435571 23 C 5.076593 5.076432 2.796225 5.169886 6.525977 24 C 4.930959 5.626513 7.046822 5.293806 3.579339 25 C 5.597668 3.471857 4.016544 6.503373 6.179100 26 C 6.159529 6.680836 8.310242 6.607790 4.722145 27 C 5.222687 6.018862 7.123181 5.282850 4.128792 28 C 7.354238 7.855086 9.433429 7.667564 5.971947 29 C 6.586207 7.298401 8.401816 6.554819 5.513141 30 C 7.546534 8.135171 9.483113 7.653047 6.311753 31 C 8.918118 9.472386 10.788516 8.949351 7.718372 32 H 1.096126 2.805391 2.641204 2.152432 2.110204 33 H 2.852348 1.093857 3.456221 4.181749 2.639699 34 H 2.732440 1.090806 2.895652 4.205027 3.045977 35 H 2.160594 4.176838 3.508585 1.090886 2.744618 36 H 2.167868 4.228783 2.675656 1.093028 3.441010 37 H 2.163629 4.700742 4.001823 1.092196 2.729739 38 H 3.221159 2.430971 2.696186 3.764169 3.741104 39 H 3.737178 3.895277 2.130703 3.583513 4.906596 40 H 5.174864 5.056651 3.427915 5.641779 6.490843 41 H 5.617036 5.721326 3.426238 5.350910 7.004996 42 H 4.940357 2.866882 3.709105 6.205604 5.545009 43 H 4.943104 5.330431 7.140669 5.843246 3.496283 44 H 6.457887 4.455000 4.811470 7.232799 7.034573 45 H 6.338329 6.754772 8.536046 6.949156 4.844012 46 H 4.575131 5.511559 6.319033 4.473066 3.727846 47 H 8.292433 8.710342 10.398296 8.662886 6.866857 48 H 7.055605 7.804704 8.689077 6.854531 6.149202 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652102 6.785310 0.000000 19 C 1.384957 2.785472 8.010781 0.000000 20 C 2.757288 1.391002 8.124970 2.426981 0.000000 21 C 3.397420 4.133713 6.913004 4.111489 4.748356 22 C 6.643027 7.238377 1.376665 8.003721 8.516514 23 C 2.366536 2.386152 8.639245 1.387480 1.386675 24 C 7.936691 7.779075 1.464006 9.283522 9.147325 25 C 4.560334 4.134140 7.408938 5.150765 4.765415 26 C 9.121161 9.110323 2.503751 10.487608 10.480046 27 C 8.187753 7.617396 2.481515 9.476152 8.977276 28 C 10.332236 10.122906 3.772778 11.688305 11.501792 29 C 9.514962 8.796957 3.758625 10.786169 10.144867 30 C 10.518580 9.991328 4.270970 11.833580 11.358613 31 C 11.867775 11.216334 5.694789 13.167536 12.572156 32 H 2.770735 3.852860 4.307848 4.000092 4.826017 33 H 4.134151 4.467446 3.686946 5.458142 5.719858 34 H 2.953941 4.202480 4.709234 4.240053 5.205488 35 H 4.548955 3.781332 4.079634 5.566973 4.939771 36 H 3.363098 2.959718 5.333215 4.146407 3.809903 37 H 4.564191 4.592676 4.287371 5.527788 5.547114 38 H 3.975795 2.861369 4.930921 5.024246 4.173234 39 H 3.352053 1.084804 6.559323 3.870227 2.149244 40 H 2.153717 3.868176 8.675561 1.082757 3.412465 41 H 3.840863 2.165500 8.884446 3.401636 1.083674 42 H 3.303566 4.626170 7.146866 3.948943 5.127590 43 H 7.555319 8.270122 2.221045 8.907572 9.536685 44 H 5.441293 4.663462 8.144910 5.906592 5.178349 45 H 9.206501 9.465500 2.733890 10.581648 10.815200 46 H 7.457771 6.695522 2.672493 8.694700 8.035050 47 H 11.246216 11.135929 4.648501 12.613824 12.516136 48 H 9.885196 8.917634 4.628397 11.097694 10.225879 21 22 23 24 25 21 C 0.000000 22 C 6.820617 0.000000 23 C 4.716250 8.826064 0.000000 24 C 8.012690 2.532721 9.799022 0.000000 25 C 2.086794 7.661191 5.218918 8.232114 0.000000 26 C 8.980332 3.012178 11.080227 1.404280 9.262141 27 C 8.353644 3.777702 9.798846 1.403799 8.261165 28 C 10.101874 4.394949 12.197006 2.426211 10.188624 29 C 9.547178 4.954516 11.040644 2.426190 9.284099 30 C 10.368426 5.211825 12.188247 2.807076 10.206456 31 C 11.640765 6.611286 13.462500 4.230906 11.343803 32 H 4.770219 4.221457 4.858576 5.680549 5.927165 33 H 3.262925 3.773292 6.107858 4.754013 3.892898 34 H 2.651188 4.419833 5.193186 6.017302 4.134764 35 H 6.310220 4.894992 5.700238 4.860509 6.501942 36 H 5.953216 5.810043 4.305898 6.361090 6.444267 37 H 6.866804 4.716358 5.936192 5.297816 7.528802 38 H 3.742639 5.586033 5.069863 5.672828 3.230138 39 H 4.619670 7.202969 3.374239 7.385796 4.198234 40 H 4.576186 8.521741 2.162634 10.009684 5.858628 41 H 5.574873 9.382717 2.144434 9.808986 5.263711 42 H 1.081467 6.859260 4.813868 8.355756 3.147956 43 H 7.534175 1.080729 9.793366 2.938762 8.437370 44 H 3.131195 8.505734 5.763081 8.842550 1.080964 45 H 8.997296 2.705078 11.295049 2.163917 9.487592 46 H 7.826557 4.049108 8.918420 2.147356 7.647720 47 H 10.902750 5.052422 13.174022 3.409876 11.040405 48 H 9.977195 5.899822 11.220844 3.410084 9.521369 26 27 28 29 30 26 C 0.000000 27 C 2.414501 0.000000 28 C 1.383468 2.788892 0.000000 29 C 2.788113 1.384681 2.427037 0.000000 30 C 2.413588 2.414043 1.404632 1.403427 0.000000 31 C 3.715031 3.716268 2.451413 2.451449 1.423830 32 H 6.802164 6.136872 8.069433 7.515119 8.390295 33 H 5.739921 5.202620 6.882762 6.440109 7.195507 34 H 6.966684 6.604754 8.228791 7.924142 8.662055 35 H 6.236219 4.591041 7.163787 5.781233 6.977167 36 H 7.688139 6.281500 8.734281 7.519805 8.668847 37 H 6.524952 5.381730 7.588232 6.626312 7.640366 38 H 6.927740 5.473156 7.827489 6.568816 7.678175 39 H 8.745845 7.049896 9.652364 8.139658 9.390281 40 H 11.157061 10.305420 12.404624 11.641568 12.636101 41 H 11.168910 9.505241 12.116896 10.595478 11.863811 42 H 9.265380 8.838593 10.462601 10.085694 10.846023 43 H 2.895965 4.318209 4.229388 5.311076 5.282922 44 H 9.872463 8.739575 10.700444 9.660343 10.610020 45 H 1.085686 3.404025 2.131300 3.873752 3.391653 46 H 3.393559 1.084527 3.873340 2.147065 3.400616 47 H 2.146649 3.873713 1.084834 3.409281 2.158869 48 H 3.873071 2.147929 3.409307 1.084974 2.157430 31 32 33 34 35 31 C 0.000000 32 H 9.785917 0.000000 33 H 8.520949 3.317634 0.000000 34 H 10.037683 2.569069 1.776978 0.000000 35 H 8.210979 3.060565 4.275273 4.710623 0.000000 36 H 9.938441 2.498880 4.737101 4.518084 1.773429 37 H 8.931609 2.488606 4.909504 4.843367 1.770747 38 H 8.864149 4.030515 2.554257 3.491522 3.458354 39 H 10.548659 4.301626 4.499799 4.654330 3.452171 40 H 13.995526 4.535375 6.139108 4.710480 6.451940 41 H 13.014699 5.800655 6.568730 6.208764 5.490519 42 H 12.162570 4.674573 3.658244 2.546083 6.692306 43 H 6.610943 5.158364 4.582446 5.174847 5.960162 44 H 11.664486 6.869252 4.780743 5.186718 7.116221 45 H 4.580661 6.830967 5.827091 6.880789 6.735040 46 H 4.595616 5.570770 4.821344 6.187202 3.668584 47 H 2.673302 8.947627 7.715035 9.019678 8.204348 48 H 2.673149 8.046443 7.004706 8.522422 5.964591 36 37 38 39 40 36 H 0.000000 37 H 1.771451 0.000000 38 H 3.961326 4.801135 0.000000 39 H 3.100754 4.637184 2.389550 0.000000 40 H 4.964159 6.195018 6.000186 4.952900 0.000000 41 H 4.472220 6.239485 4.726486 2.500954 4.299541 42 H 6.163558 6.979170 4.552470 5.275986 4.175984 43 H 6.856964 5.698776 6.558891 8.254690 9.359530 44 H 7.135436 8.290552 3.752500 4.567301 6.642964 45 H 8.030287 6.812174 7.364088 9.212578 11.164650 46 H 5.407143 4.684080 4.680005 6.076210 9.572751 47 H 9.739513 8.541470 8.813677 10.691526 13.293318 48 H 7.736664 6.979523 6.748976 8.159824 12.007483 41 42 43 44 45 41 H 0.000000 42 H 6.043052 0.000000 43 H 10.421844 7.506907 0.000000 44 H 5.474943 4.164193 9.283946 0.000000 45 H 11.578396 9.168939 2.218201 10.171831 0.000000 46 H 8.513827 8.361781 4.797804 8.102162 4.296748 47 H 13.154039 11.222449 4.673890 11.557184 2.455817 48 H 10.571355 10.593047 6.336352 9.798671 4.958687 46 47 48 46 H 0.000000 47 H 4.958172 0.000000 48 H 2.480758 4.304125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935884 0.0606683 0.0594678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6221925508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= -0.000005 -0.000010 0.000012 Rot= 1.000000 -0.000016 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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1353 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2645 2160. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001835 -0.000002639 0.000002349 2 9 0.000001304 -0.000002934 -0.000001716 3 9 0.000004083 0.000002505 -0.000003268 4 8 0.000002921 -0.000001647 0.000002486 5 7 0.000003355 -0.000006699 -0.000003064 6 7 0.000000477 0.000001015 -0.000005072 7 7 0.000003845 0.000005361 0.000013259 8 7 0.000003197 0.000005696 0.000012261 9 7 0.000004222 0.000002592 0.000001340 10 6 -0.000004324 0.000004252 -0.000004688 11 6 -0.000000720 -0.000006266 -0.000001715 12 6 -0.000000985 -0.000003136 0.000003461 13 6 0.000004212 -0.000000086 0.000005379 14 6 -0.000000745 0.000003616 -0.000003143 15 6 -0.000001303 -0.000003479 -0.000003320 16 6 -0.000001071 0.000000485 -0.000006607 17 6 -0.000002860 0.000002656 -0.000006545 18 6 0.000000943 -0.000001814 0.000000115 19 6 0.000002271 -0.000001671 -0.000000532 20 6 0.000005942 0.000005412 -0.000001963 21 6 -0.000010144 -0.000001809 -0.000000040 22 6 -0.000001240 -0.000005008 -0.000003035 23 6 -0.000006393 0.000000728 -0.000002188 24 6 -0.000001477 -0.000000255 0.000001219 25 6 -0.000006986 -0.000008671 0.000000459 26 6 -0.000001537 -0.000002656 0.000004109 27 6 0.000001086 0.000002014 0.000000370 28 6 0.000004906 -0.000000472 0.000003026 29 6 -0.000001073 0.000002578 -0.000002761 30 6 0.000000538 0.000000263 0.000001614 31 6 -0.000005944 0.000004098 0.000007508 32 1 0.000000851 0.000000188 -0.000005469 33 1 0.000000205 -0.000003326 0.000001269 34 1 -0.000000795 -0.000002989 0.000000702 35 1 0.000001249 0.000002898 -0.000004281 36 1 0.000001134 0.000002125 -0.000004561 37 1 0.000000459 0.000001791 -0.000005444 38 1 -0.000000219 0.000002923 0.000002042 39 1 -0.000000229 0.000004274 -0.000000503 40 1 -0.000000761 -0.000001638 -0.000004146 41 1 0.000000456 0.000005144 -0.000002015 42 1 0.000001328 -0.000001178 0.000002244 43 1 -0.000001827 -0.000006300 -0.000000312 44 1 0.000000550 0.000000443 0.000007546 45 1 -0.000000454 -0.000003605 -0.000001004 46 1 0.000000589 0.000002860 0.000000029 47 1 -0.000001276 -0.000002241 0.000002069 48 1 0.000000403 0.000004604 0.000002535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013259 RMS 0.000003648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007745 RMS 0.000001542 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.56D-09 DEPred=-3.61D-09 R= 7.10D-01 Trust test= 7.10D-01 RLast= 1.23D-03 DXMaxT set to 3.89D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00091 0.00225 0.00437 0.00486 0.00540 Eigenvalues --- 0.00913 0.00990 0.01301 0.01410 0.01509 Eigenvalues --- 0.01648 0.01801 0.01873 0.02029 0.02042 Eigenvalues --- 0.02116 0.02125 0.02130 0.02147 0.02171 Eigenvalues --- 0.02172 0.02193 0.02207 0.02212 0.02234 Eigenvalues --- 0.02239 0.02258 0.02266 0.02273 0.02333 Eigenvalues --- 0.02453 0.02533 0.02566 0.02938 0.03900 Eigenvalues --- 0.04309 0.04806 0.05005 0.05427 0.05636 Eigenvalues --- 0.05664 0.05806 0.05957 0.06348 0.06540 Eigenvalues --- 0.07029 0.07892 0.08092 0.09276 0.12328 Eigenvalues --- 0.14941 0.15845 0.15970 0.15999 0.16000 Eigenvalues --- 0.16001 0.16005 0.16006 0.16009 0.16025 Eigenvalues --- 0.16031 0.16050 0.16095 0.16290 0.17118 Eigenvalues --- 0.17597 0.19245 0.19588 0.21987 0.22272 Eigenvalues --- 0.22718 0.22933 0.23306 0.23574 0.24069 Eigenvalues --- 0.24226 0.24441 0.24718 0.24982 0.25012 Eigenvalues --- 0.25180 0.25375 0.25578 0.25996 0.26968 Eigenvalues --- 0.27788 0.28342 0.29086 0.29852 0.30385 Eigenvalues --- 0.32306 0.32734 0.33265 0.33994 0.34352 Eigenvalues --- 0.34375 0.34532 0.34577 0.34837 0.35250 Eigenvalues --- 0.35362 0.35377 0.35441 0.35539 0.35591 Eigenvalues --- 0.35676 0.35777 0.35912 0.36120 0.36500 Eigenvalues --- 0.37082 0.39917 0.41450 0.41911 0.42235 Eigenvalues --- 0.43063 0.43761 0.44739 0.45208 0.45941 Eigenvalues --- 0.46694 0.47018 0.47179 0.47380 0.47608 Eigenvalues --- 0.48011 0.48324 0.48727 0.49829 0.51992 Eigenvalues --- 0.52683 0.53011 0.54198 0.55662 0.60032 Eigenvalues --- 0.62038 0.65358 1.22600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.31157872D-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: 1.16587 -0.16587 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31967 0.00000 -0.00000 0.00001 0.00000 3.31967 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.56593 0.00000 0.00000 0.00000 0.00000 2.56593 R4 2.53859 -0.00000 -0.00000 -0.00001 -0.00001 2.53858 R5 2.66688 -0.00000 -0.00000 -0.00000 -0.00000 2.66688 R6 1.84052 0.00000 -0.00000 0.00000 0.00000 1.84052 R7 2.57176 -0.00000 -0.00000 -0.00000 -0.00000 2.57176 R8 2.73714 0.00000 -0.00000 0.00000 -0.00000 2.73714 R9 2.54393 0.00001 0.00000 0.00001 0.00001 2.54394 R10 2.45780 0.00000 0.00000 0.00000 0.00000 2.45781 R11 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R12 2.50969 0.00000 0.00000 0.00000 0.00000 2.50969 R13 2.50310 -0.00000 0.00000 -0.00000 0.00000 2.50310 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.20956 0.00000 0.00000 0.00000 0.00000 2.20956 R16 2.94505 0.00000 -0.00000 0.00001 0.00000 2.94506 R17 2.92149 0.00000 0.00000 0.00000 0.00001 2.92150 R18 2.89041 -0.00000 0.00000 -0.00000 -0.00000 2.89041 R19 2.88151 -0.00000 0.00000 -0.00000 -0.00000 2.88151 R20 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R21 2.07138 -0.00000 0.00000 -0.00000 -0.00000 2.07137 R22 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 R23 2.06132 0.00000 -0.00000 -0.00000 -0.00000 2.06132 R24 2.63601 -0.00000 0.00000 -0.00000 -0.00000 2.63601 R25 2.63913 0.00000 0.00000 0.00001 0.00001 2.63914 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R28 2.06395 -0.00000 -0.00000 -0.00000 -0.00000 2.06395 R29 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R30 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R31 2.04998 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R32 2.60152 -0.00000 0.00000 -0.00000 -0.00000 2.60152 R33 2.76657 -0.00000 0.00000 -0.00000 -0.00000 2.76657 R34 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62044 0.00000 -0.00000 0.00000 0.00000 2.62044 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R39 2.04228 -0.00000 -0.00000 -0.00000 -0.00000 2.04228 R40 2.65370 0.00000 0.00000 0.00000 0.00000 2.65371 R41 2.65279 0.00000 0.00000 0.00000 0.00000 2.65280 R42 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 R43 2.61438 0.00000 -0.00000 0.00000 0.00000 2.61438 R44 2.05165 -0.00000 -0.00000 -0.00000 -0.00000 2.05165 R45 2.61667 -0.00000 -0.00000 -0.00000 -0.00000 2.61667 R46 2.04946 0.00000 -0.00000 -0.00000 -0.00000 2.04946 R47 2.65437 0.00000 0.00000 0.00000 0.00000 2.65437 R48 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R49 2.65209 0.00000 0.00000 0.00000 0.00000 2.65210 R50 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R51 2.69065 -0.00000 -0.00000 -0.00000 -0.00001 2.69064 A1 1.55719 -0.00000 0.00000 -0.00000 -0.00000 1.55719 A2 1.86518 -0.00000 -0.00000 -0.00000 -0.00000 1.86517 A3 2.09071 -0.00000 0.00000 0.00000 0.00001 2.09071 A4 1.91172 -0.00000 0.00000 -0.00001 -0.00001 1.91171 A5 2.26799 0.00000 -0.00000 0.00001 0.00001 2.26800 A6 1.95172 -0.00000 -0.00000 -0.00000 -0.00000 1.95172 A7 1.77971 0.00000 -0.00000 0.00001 0.00001 1.77972 A8 1.78497 -0.00000 0.00000 0.00000 0.00000 1.78498 A9 1.86441 -0.00000 0.00000 -0.00001 -0.00001 1.86440 A10 1.89863 0.00000 -0.00000 -0.00000 -0.00000 1.89863 A11 1.93348 0.00000 -0.00000 0.00002 0.00002 1.93350 A12 1.92272 0.00000 -0.00000 -0.00001 -0.00001 1.92271 A13 1.91429 -0.00000 -0.00000 -0.00001 -0.00001 1.91428 A14 1.92924 -0.00000 0.00000 0.00001 0.00002 1.92926 A15 1.93741 -0.00000 0.00000 0.00000 0.00001 1.93742 A16 1.95733 0.00000 0.00000 -0.00000 -0.00000 1.95733 A17 1.84967 -0.00000 -0.00000 -0.00001 -0.00001 1.84966 A18 1.92931 -0.00000 -0.00000 -0.00001 -0.00001 1.92930 A19 1.90813 0.00000 0.00000 0.00001 0.00001 1.90814 A20 1.87887 0.00000 -0.00000 0.00000 0.00000 1.87888 A21 1.93297 0.00000 -0.00000 0.00001 0.00001 1.93298 A22 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A23 1.87603 -0.00000 0.00000 0.00000 0.00001 1.87603 A24 1.89652 -0.00000 -0.00001 -0.00002 -0.00003 1.89649 A25 1.95708 0.00000 0.00000 0.00001 0.00002 1.95710 A26 1.89990 0.00000 -0.00000 -0.00000 -0.00000 1.89990 A27 2.14127 -0.00000 0.00000 -0.00001 -0.00001 2.14127 A28 2.11236 0.00000 -0.00000 0.00001 0.00001 2.11237 A29 2.02952 0.00000 0.00000 -0.00000 -0.00000 2.02952 A30 1.92472 0.00000 -0.00000 0.00000 -0.00000 1.92472 A31 1.93258 0.00000 0.00000 0.00000 0.00001 1.93259 A32 1.92757 -0.00000 -0.00000 -0.00001 -0.00001 1.92756 A33 1.89528 -0.00000 0.00000 0.00000 0.00000 1.89528 A34 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98675 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1.93187 A55 2.13611 -0.00000 -0.00000 -0.00000 -0.00001 2.13611 A56 2.21516 -0.00000 0.00000 0.00000 0.00000 2.21516 A57 1.92820 0.00000 -0.00000 0.00000 0.00000 1.92820 A58 2.10464 -0.00000 0.00000 -0.00000 -0.00000 2.10463 A59 2.25029 0.00000 0.00000 0.00000 0.00000 2.25029 A60 2.06838 0.00000 -0.00000 0.00000 0.00000 2.06838 A61 2.08454 -0.00000 0.00000 0.00000 0.00000 2.08454 A62 2.13027 -0.00000 -0.00000 -0.00000 -0.00000 2.13027 A63 2.12202 -0.00000 -0.00000 -0.00000 -0.00000 2.12202 A64 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A65 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A66 2.01624 0.00000 -0.00000 -0.00001 -0.00001 2.01623 A67 2.11527 -0.00000 -0.00000 -0.00000 -0.00000 2.11527 A68 2.15164 -0.00000 0.00000 0.00000 0.00001 2.15164 A69 2.11164 -0.00000 -0.00000 -0.00000 -0.00000 2.11164 A70 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A71 2.07442 0.00000 -0.00000 0.00000 0.00000 2.07442 A72 2.11069 0.00000 -0.00000 -0.00000 -0.00000 2.11069 A73 2.07247 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Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000429 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-1.965669D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755544 -1.465028 2.590278 2 9 0 -3.558632 -1.029166 1.727039 3 9 0 -6.952250 -0.992063 -1.506324 4 8 0 -0.809239 0.387973 -1.205081 5 7 0 -2.246071 1.997535 0.858313 6 7 0 1.598315 -1.026749 0.198286 7 7 0 -2.024603 2.787091 -0.227800 8 7 0 -3.925934 3.413326 0.842081 9 7 0 8.787153 0.604832 -1.729078 10 6 0 -1.522305 -0.149362 -0.112178 11 6 0 -0.843703 -1.505809 0.246073 12 6 0 -1.418392 0.829689 1.079774 13 6 0 -2.986527 -0.388332 -0.484248 14 6 0 -0.758312 -2.413836 -0.975934 15 6 0 0.514400 -1.315305 0.856667 16 6 0 -3.938880 -0.815409 0.441183 17 6 0 -3.442422 -0.174588 -1.786896 18 6 0 2.686225 -0.898648 1.033712 19 6 0 -5.272702 -1.025104 0.132888 20 6 0 -4.770386 -0.373010 -2.150245 21 6 0 -3.386232 2.376636 1.465399 22 6 0 2.412259 -1.099471 2.367810 23 6 0 -5.664374 -0.796116 -1.178319 24 6 0 3.994156 -0.576504 0.460257 25 6 0 -3.061097 3.616135 -0.181611 26 6 0 5.137341 -0.443275 1.264858 27 6 0 4.122950 -0.394128 -0.925675 28 6 0 6.367717 -0.140050 0.709687 29 6 0 5.349215 -0.090765 -1.492759 30 6 0 6.484933 0.038950 -0.678554 31 6 0 7.749011 0.349918 -1.255348 32 1 0 -1.485176 -1.973811 1.001700 33 1 0 -0.376833 1.148029 1.181446 34 1 0 -1.740346 0.372555 2.016379 35 1 0 -0.113564 -1.967508 -1.734305 36 1 0 -1.748810 -2.572404 -1.410074 37 1 0 -0.344595 -3.386350 -0.700351 38 1 0 -1.061120 1.326349 -1.272964 39 1 0 -2.720690 0.151517 -2.528216 40 1 0 -5.976219 -1.351943 0.888270 41 1 0 -5.112932 -0.204936 -3.164526 42 1 0 -3.766821 1.878224 2.346480 43 1 0 3.085491 -1.062523 3.212422 44 1 0 -3.184542 4.399650 -0.916015 45 1 0 5.066563 -0.578627 2.339745 46 1 0 3.241231 -0.494633 -1.549107 47 1 0 7.244390 -0.039936 1.340785 48 1 0 5.438410 0.047799 -2.565145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421230 0.000000 3 F 8.741621 4.687500 0.000000 4 O 4.504099 4.262015 6.303319 0.000000 5 N 4.898850 3.411512 6.056181 2.985426 0.000000 6 N 2.573708 5.378772 8.718891 3.125251 4.935709 7 N 5.809587 4.553950 6.340216 2.861460 1.360915 8 N 6.983607 4.544644 5.837898 4.801814 2.196968 9 N 9.351358 12.924129 15.821774 9.613134 11.417804 10 C 3.771318 2.881562 5.669047 1.411251 2.464722 11 C 2.838054 3.129104 6.375671 2.386094 3.822942 12 C 3.503334 2.907734 6.374188 2.405565 1.448434 13 C 4.961358 2.372290 4.139577 2.421328 2.836037 14 C 3.988717 4.131001 6.377117 2.811626 5.003807 15 C 1.756694 4.174807 7.838309 2.983954 4.312205 16 C 5.203674 1.357831 3.592268 3.735366 3.309419 17 C 6.200630 3.618224 3.614675 2.754748 3.625811 18 C 2.543858 6.284583 9.967984 4.345786 5.722427 19 C 6.524726 2.340805 2.347124 4.869235 4.338558 20 C 7.362131 4.114878 2.357625 4.142839 4.587273 21 C 5.760039 3.420185 5.735483 4.210361 1.346195 22 C 1.711090 6.005587 10.134816 5.035483 5.793968 23 C 7.474297 3.595770 1.343357 4.997511 4.861805 24 C 3.976817 7.671653 11.129418 5.174570 6.761993 25 C 6.933134 5.046712 6.175065 4.066865 2.089397 26 C 4.690507 8.727934 12.415266 6.492564 7.787014 27 C 4.984794 8.151495 11.106518 5.001624 7.033284 28 C 6.065367 10.017881 13.529899 7.446734 8.876300 29 C 6.297746 9.518269 12.334446 6.183729 8.220517 30 C 6.765583 10.382724 13.502077 7.321475 9.079011 31 C 8.184830 11.775369 14.764518 8.558483 10.348133 32 H 2.793432 2.391169 6.094499 3.302241 4.046122 33 H 3.177287 3.893802 7.418910 2.541687 2.078491 34 H 3.152069 2.314023 6.437046 3.353357 2.058503 35 H 4.439578 4.972914 6.911663 2.512436 5.195268 36 H 4.847771 3.936815 5.438982 3.112659 5.126127 37 H 3.966109 4.666752 7.074130 3.836165 5.918721 38 H 5.100656 4.559170 6.335212 0.973961 2.529217 39 H 6.395029 4.494814 4.500905 2.336715 3.886080 40 H 6.944513 2.579233 2.610791 5.840129 5.013373 41 H 8.315323 5.198327 2.598518 4.765788 5.408605 42 H 5.629259 2.979927 5.764513 4.856101 2.131092 43 H 2.444939 6.808220 11.091789 6.065245 6.582654 44 H 7.887510 6.049605 6.604140 4.671100 3.130356 45 H 4.408328 8.658660 12.625967 6.930018 7.893406 46 H 4.924917 7.566835 10.205700 4.159766 6.489765 47 H 6.759974 10.855094 14.510589 8.457274 9.718689 48 H 7.127150 10.026439 12.479218 6.403016 8.635553 6 7 8 9 10 6 N 0.000000 7 N 5.277543 0.000000 8 N 7.116605 2.269774 0.000000 9 N 7.619461 11.131494 13.271062 0.000000 10 C 3.256449 2.981347 4.402362 10.462700 0.000000 11 C 2.489022 4.477507 5.835517 10.055318 1.558458 12 C 3.650192 2.430775 3.608246 10.587416 1.545991 13 C 4.679124 3.327818 4.134518 11.880889 1.529539 14 C 2.975986 5.404891 6.877124 10.039696 2.541181 15 C 1.300615 4.944923 6.486658 8.877581 2.538947 16 C 5.546547 4.134006 4.247716 12.987649 2.567033 17 C 5.484173 3.634905 4.474196 12.254524 2.547973 18 C 1.377641 6.112936 7.896232 6.864021 4.425632 19 C 6.871328 5.021263 4.692164 14.275963 3.859075 20 C 6.819335 4.606665 4.899332 13.599280 3.841063 21 C 6.167197 2.211206 1.324586 12.709653 3.513352 22 C 2.318325 6.444246 7.928800 7.767137 4.746982 23 C 7.395599 5.195266 4.982328 14.529716 4.325701 24 C 2.451817 6.929116 8.876506 5.400144 5.562506 25 C 6.588689 1.328070 1.355366 12.322485 4.068375 26 C 3.742021 7.997295 9.858755 4.835630 6.806871 27 C 2.835010 6.956981 9.077786 4.837165 5.708817 28 C 4.878008 8.937453 10.890512 3.515124 7.932717 29 C 4.219592 8.015944 10.186192 3.515554 7.009081 30 C 5.077756 8.953639 11.049203 2.593075 8.029452 31 C 6.468333 10.125176 12.251041 1.169248 9.354861 32 H 3.324201 4.946599 5.916419 10.937426 2.137923 33 H 3.097979 2.718022 4.224081 9.630413 2.160739 34 H 4.050947 3.308645 3.924545 11.176343 2.202430 35 H 2.747811 5.341146 7.079922 9.264974 2.814516 36 H 4.022327 5.495272 6.755814 11.009229 2.758073 37 H 3.185932 6.415381 7.838411 10.018814 3.494430 38 H 3.843728 2.038243 4.127475 9.885197 1.933349 39 H 5.241748 3.566889 4.842614 11.544460 2.713649 40 H 7.612844 5.830308 5.187832 15.120736 4.720641 41 H 7.551471 5.207145 5.527539 13.997450 4.713016 42 H 6.468252 3.238561 2.155243 13.260240 3.897942 43 H 3.361248 7.264139 8.649383 7.727059 5.754877 44 H 7.318688 2.102247 2.147882 12.585039 4.909450 45 H 4.100659 8.258630 9.952069 5.639032 7.043392 46 H 2.456767 6.343860 8.506360 5.656719 4.987509 47 H 5.844423 9.816658 11.702558 3.495697 8.886958 48 H 4.851550 8.286342 10.517932 3.496194 7.382918 11 12 13 14 15 11 C 0.000000 12 C 2.545560 0.000000 13 C 2.524642 2.527605 0.000000 14 C 1.524830 3.896421 3.051125 0.000000 15 C 1.501187 2.895939 3.861842 2.486965 0.000000 16 C 3.177237 3.076850 1.394917 3.831344 4.500469 17 C 3.557872 3.650078 1.396574 3.588362 4.893476 18 C 3.667344 4.453892 5.894467 4.266065 2.218507 19 C 4.456447 4.380931 2.452128 4.851575 5.839403 20 C 4.737553 4.807845 2.440888 4.651959 6.152919 21 C 4.798395 2.532617 3.406749 5.984539 5.405175 22 C 3.907451 4.478235 6.147101 4.791733 2.435571 23 C 5.076557 5.076474 2.796228 5.169858 6.525947 24 C 4.930960 5.626443 7.046803 5.293806 3.579339 25 C 5.597684 3.471866 4.016579 6.503409 6.179103 26 C 6.159528 6.680743 8.310211 6.607797 4.722143 27 C 5.222688 6.018806 7.123170 5.282847 4.128795 28 C 7.354238 7.854989 9.433398 7.667575 5.971947 29 C 6.586206 7.298333 8.401799 6.554819 5.513142 30 C 7.546530 8.135081 9.483084 7.653051 6.311749 31 C 8.918112 9.472289 10.788484 8.949355 7.718366 32 H 1.096124 2.805382 2.641181 2.152438 2.110206 33 H 2.852323 1.093857 3.456218 4.181710 2.639658 34 H 2.732436 1.090805 2.895695 4.205034 3.045930 35 H 2.160593 4.176832 3.508611 1.090887 2.744602 36 H 2.167871 4.228800 2.675680 1.093027 3.441007 37 H 2.163623 4.700731 4.001827 1.092195 2.729726 38 H 3.221158 2.430986 2.696181 3.764161 3.741114 39 H 3.737176 3.895316 2.130707 3.583510 4.906608 40 H 5.174825 5.056677 3.427917 5.641758 6.490800 41 H 5.617007 5.721377 3.426240 5.350877 7.004982 42 H 4.940446 2.866894 3.709333 6.205750 5.545000 43 H 4.943106 5.330443 7.140680 5.843218 3.496282 44 H 6.457895 4.455006 4.811487 7.232826 7.034578 45 H 6.338326 6.754667 8.536006 6.949164 4.844007 46 H 4.575131 5.511527 6.319034 4.473054 3.727849 47 H 8.292432 8.710234 10.398259 8.662900 6.866856 48 H 7.055607 7.804648 8.689068 6.854532 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652070 6.785308 0.000000 19 C 1.384955 2.785475 8.010742 0.000000 20 C 2.757285 1.391000 8.124957 2.426983 0.000000 21 C 3.397587 4.133924 6.912928 4.111714 4.748613 22 C 6.643008 7.238390 1.376664 8.003689 8.516511 23 C 2.366535 2.386154 8.639219 1.387482 1.386677 24 C 7.936655 7.779070 1.464005 9.283484 9.147313 25 C 4.560369 4.134239 7.408913 5.150845 4.765551 26 C 9.121113 9.110309 2.503749 10.487558 10.480025 27 C 8.187727 7.617399 2.481515 9.476126 8.977274 28 C 10.332189 10.122893 3.772777 11.688258 11.501775 29 C 9.514932 8.796956 3.758623 10.786141 10.144864 30 C 10.518537 9.991317 4.270964 11.833538 11.358600 31 C 11.867729 11.216320 5.694780 13.167494 12.572143 32 H 2.770692 3.852828 4.307852 4.000029 4.825964 33 H 4.134158 4.467461 3.686873 5.458161 5.719881 34 H 2.953989 4.202538 4.709153 4.240109 5.205552 35 H 4.548968 3.781352 4.079608 5.566977 4.939779 36 H 3.363121 2.959702 5.333206 4.146405 3.809869 37 H 4.564178 4.592661 4.287366 5.527749 5.547075 38 H 3.975793 2.861387 4.930919 5.024258 4.173260 39 H 3.352053 1.084803 6.559337 3.870229 2.149243 40 H 2.153720 3.868179 8.675516 1.082757 3.412466 41 H 3.840861 2.165499 8.884440 3.401638 1.083675 42 H 3.303849 4.626452 7.146759 3.949301 5.127937 43 H 7.555304 8.270143 2.221046 8.907543 9.536689 44 H 5.441310 4.663538 8.144894 5.906654 5.178466 45 H 9.206443 9.465476 2.733888 10.581586 10.815168 46 H 7.457757 6.695535 2.672492 8.694685 8.035058 47 H 11.246162 11.135910 4.648500 12.613769 12.516113 48 H 9.885176 8.917641 4.628397 11.097676 10.225886 21 22 23 24 25 21 C 0.000000 22 C 6.820570 0.000000 23 C 4.716517 8.826045 0.000000 24 C 8.012583 2.532717 9.798998 0.000000 25 C 2.086794 7.661209 5.219046 8.232060 0.000000 26 C 8.980168 3.012169 11.080192 1.404281 9.262045 27 C 8.353573 3.777700 9.798834 1.403801 8.261137 28 C 10.101700 4.394941 12.196975 2.426211 10.188517 29 C 9.547084 4.954512 11.040631 2.426190 9.284049 30 C 10.368279 5.211815 12.188223 2.807070 10.206366 31 C 11.640606 6.611272 13.462475 4.230897 11.343700 32 H 4.770264 4.221461 4.858513 5.680555 5.927162 33 H 3.262911 3.773294 6.107887 4.753911 3.892910 34 H 2.651200 4.419785 5.193253 6.017205 4.134774 35 H 6.310313 4.894959 5.700243 4.860490 6.501991 36 H 5.953359 5.810029 4.305874 6.361086 6.444318 37 H 6.866880 4.716320 5.936145 5.297830 7.528830 38 H 3.742711 5.586072 5.069888 5.672806 3.230183 39 H 4.619855 7.203000 3.374242 7.385806 4.198334 40 H 4.576398 8.521699 2.162633 10.009640 5.858702 41 H 5.575143 9.382720 2.144435 9.808984 5.263877 42 H 1.081465 6.859165 4.814250 8.355614 3.147955 43 H 7.534130 1.080729 9.793351 2.938759 8.437408 44 H 3.131197 8.505764 5.763190 8.842507 1.080964 45 H 8.997100 2.705068 11.295003 2.163917 9.487472 46 H 7.826538 4.049106 8.918418 2.147357 7.647732 47 H 10.902545 5.052414 13.173986 3.409877 11.040273 48 H 9.977128 5.899819 11.220842 3.410085 9.521339 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383469 2.788896 0.000000 29 C 2.788119 1.384680 2.427045 0.000000 30 C 2.413587 2.414040 1.404633 1.403429 0.000000 31 C 3.715026 3.716262 2.451409 2.451446 1.423828 32 H 6.802170 6.136877 8.069441 7.515124 8.390298 33 H 5.739801 5.202524 6.882634 6.440000 7.195380 34 H 6.966559 6.604675 8.228664 7.924052 8.661939 35 H 6.236206 4.591020 7.163778 5.781217 6.977152 36 H 7.688142 6.281489 8.734286 7.519796 8.668842 37 H 6.524979 5.381740 7.588267 6.626331 7.640393 38 H 6.927700 5.473138 7.827442 6.568783 7.678127 39 H 8.745846 7.049913 9.652365 8.139670 9.390283 40 H 11.157003 10.305389 12.404569 11.641535 12.636053 41 H 11.168900 9.505249 12.116890 10.595487 11.863811 42 H 9.265169 8.838499 10.462379 10.085573 10.845838 43 H 2.895956 4.318208 4.229379 5.311073 5.282911 44 H 9.872379 8.739556 10.700347 9.660303 10.609940 45 H 1.085684 3.404029 2.131300 3.873756 3.391652 46 H 3.393563 1.084527 3.873344 2.147064 3.400614 47 H 2.146650 3.873717 1.084833 3.409288 2.158872 48 H 3.873077 2.147928 3.409314 1.084973 2.157432 31 32 33 34 35 31 C 0.000000 32 H 9.785918 0.000000 33 H 8.520815 3.317622 0.000000 34 H 10.037561 2.569069 1.776976 0.000000 35 H 8.210966 3.060569 4.275218 4.710621 0.000000 36 H 9.938436 2.498894 4.737079 4.518123 1.773430 37 H 8.931639 2.488609 4.909460 4.843358 1.770748 38 H 8.864093 4.030505 2.554247 3.491540 3.458351 39 H 10.548658 4.301606 4.499810 4.654382 3.452197 40 H 13.995477 4.535312 6.139132 4.710535 6.451941 41 H 13.014699 5.800601 6.568761 6.208833 5.490525 42 H 12.162371 4.674666 3.658211 2.546095 6.692439 43 H 6.610929 5.158366 4.582476 5.174812 5.960123 44 H 11.664393 6.869241 4.780754 5.186726 7.116263 45 H 4.580657 6.830973 5.826968 6.880649 6.735027 46 H 4.595612 5.570772 4.821270 6.187149 3.668557 47 H 2.673300 8.947636 7.714901 9.019539 8.204341 48 H 2.673148 8.046449 7.004606 8.522346 5.964577 36 37 38 39 40 36 H 0.000000 37 H 1.771450 0.000000 38 H 3.961311 4.801127 0.000000 39 H 3.100731 4.637178 2.389572 0.000000 40 H 4.964161 6.194976 6.000198 4.952902 0.000000 41 H 4.472171 6.239438 4.726522 2.500954 4.299541 42 H 6.163776 6.979294 4.552555 5.276226 4.176338 43 H 6.856944 5.698724 6.558947 8.254729 9.359489 44 H 7.135471 8.290573 3.752534 4.567383 6.643021 45 H 8.030292 6.812204 7.364041 9.212570 11.164579 46 H 5.407122 4.684075 4.680006 6.076237 9.572731 47 H 9.739521 8.541511 8.813622 10.691522 13.293256 48 H 7.736652 6.979540 6.748949 8.159843 12.007461 41 42 43 44 45 41 H 0.000000 42 H 6.043406 0.000000 43 H 10.421855 7.506799 0.000000 44 H 5.475099 4.164193 9.283999 0.000000 45 H 11.578374 9.168687 2.218190 10.171722 0.000000 46 H 8.513843 8.361748 4.797803 8.102182 4.296750 47 H 13.154028 11.222189 4.673880 11.557062 2.455818 48 H 10.571374 10.592959 6.336350 9.798650 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480759 4.304132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935792 0.0606688 0.0594683 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6185973292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= -0.000003 -0.000002 0.000003 Rot= 1.000000 -0.000003 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3424 3126. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1461 487. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001411 -0.000005103 0.000000585 2 9 -0.000000037 -0.000002397 -0.000002145 3 9 0.000000975 0.000002408 -0.000003945 4 8 0.000000089 -0.000000492 0.000000582 5 7 -0.000002278 -0.000001568 -0.000001246 6 7 0.000000542 -0.000000388 -0.000002976 7 7 0.000001305 -0.000000019 0.000004632 8 7 -0.000004201 -0.000002748 0.000006553 9 7 0.000002050 0.000003398 0.000002309 10 6 -0.000003275 0.000002272 -0.000002172 11 6 0.000000613 -0.000003859 -0.000000785 12 6 0.000000647 -0.000002883 0.000000456 13 6 0.000004324 0.000000838 0.000001103 14 6 -0.000000196 0.000004148 -0.000003262 15 6 -0.000001595 -0.000001788 -0.000003712 16 6 0.000000773 0.000000413 -0.000003598 17 6 -0.000000164 0.000003096 -0.000002165 18 6 0.000001552 -0.000002226 -0.000000448 19 6 -0.000000545 -0.000001200 -0.000002786 20 6 0.000003524 0.000004513 -0.000002377 21 6 -0.000002498 0.000001343 0.000003378 22 6 -0.000002186 -0.000003315 -0.000002137 23 6 -0.000001252 0.000001079 -0.000000901 24 6 -0.000001325 -0.000000639 0.000000132 25 6 0.000003068 -0.000003357 0.000009281 26 6 -0.000001244 -0.000002396 0.000002117 27 6 0.000000432 0.000001653 0.000002290 28 6 0.000002724 -0.000000450 0.000001072 29 6 0.000000316 0.000002953 -0.000000814 30 6 -0.000000112 0.000001011 0.000002408 31 6 -0.000001852 0.000002541 0.000005584 32 1 0.000000965 -0.000001561 -0.000005050 33 1 -0.000000363 -0.000002287 0.000002352 34 1 -0.000001821 -0.000003473 0.000000348 35 1 0.000000576 0.000002602 -0.000003698 36 1 0.000000327 0.000002174 -0.000004756 37 1 0.000000514 0.000001143 -0.000005712 38 1 -0.000000394 0.000003158 0.000002179 39 1 0.000000284 0.000004403 -0.000000993 40 1 -0.000000195 -0.000001730 -0.000003964 41 1 0.000000667 0.000005273 -0.000001605 42 1 -0.000000233 -0.000002662 0.000002548 43 1 -0.000001614 -0.000005776 -0.000000409 44 1 0.000000255 0.000000498 0.000007378 45 1 -0.000000577 -0.000003828 -0.000000097 46 1 0.000000311 0.000002744 -0.000000011 47 1 -0.000000909 -0.000002153 0.000001978 48 1 0.000000627 0.000004635 0.000002498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009281 RMS 0.000002655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005797 RMS 0.000000956 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.10D-09 DEPred=-1.97D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.81D-04 DXMaxT set to 3.89D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00098 0.00245 0.00389 0.00461 0.00529 Eigenvalues --- 0.00882 0.01004 0.01305 0.01436 0.01521 Eigenvalues --- 0.01628 0.01801 0.01873 0.02029 0.02042 Eigenvalues --- 0.02112 0.02120 0.02126 0.02151 0.02171 Eigenvalues --- 0.02172 0.02193 0.02207 0.02212 0.02233 Eigenvalues --- 0.02238 0.02258 0.02266 0.02273 0.02345 Eigenvalues --- 0.02437 0.02454 0.02555 0.03053 0.03886 Eigenvalues --- 0.04439 0.04918 0.05065 0.05440 0.05639 Eigenvalues --- 0.05668 0.05923 0.06000 0.06577 0.06927 Eigenvalues --- 0.07326 0.07940 0.08214 0.09309 0.12353 Eigenvalues --- 0.14982 0.15894 0.15947 0.15985 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16008 0.16011 Eigenvalues --- 0.16031 0.16053 0.16130 0.16309 0.17209 Eigenvalues --- 0.17955 0.19366 0.19893 0.21964 0.22110 Eigenvalues --- 0.22676 0.22884 0.23296 0.23547 0.23978 Eigenvalues --- 0.24164 0.24377 0.24719 0.24980 0.24998 Eigenvalues --- 0.25240 0.25265 0.25606 0.26020 0.27301 Eigenvalues --- 0.28236 0.28405 0.29105 0.29791 0.30376 Eigenvalues --- 0.32320 0.33301 0.33691 0.34126 0.34261 Eigenvalues --- 0.34370 0.34547 0.34633 0.34856 0.35255 Eigenvalues --- 0.35361 0.35378 0.35451 0.35540 0.35642 Eigenvalues --- 0.35717 0.35842 0.35907 0.36214 0.36501 Eigenvalues --- 0.37092 0.40165 0.41458 0.41966 0.42233 Eigenvalues --- 0.43056 0.43248 0.44850 0.45201 0.46188 Eigenvalues --- 0.46520 0.46785 0.47031 0.47249 0.47640 Eigenvalues --- 0.47954 0.48099 0.48707 0.50579 0.52137 Eigenvalues --- 0.52744 0.53016 0.54480 0.55443 0.59434 Eigenvalues --- 0.62858 0.64707 1.22294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.45007278D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.84896750D-04 Quartic linear search produced a step of 0.04257. Iteration 1 RMS(Cart)= 0.00007729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31967 0.00000 0.00000 0.00001 0.00001 3.31968 R2 3.23349 -0.00000 -0.00000 -0.00000 -0.00000 3.23349 R3 2.56593 0.00000 0.00000 0.00000 0.00000 2.56593 R4 2.53858 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.66688 -0.00000 -0.00000 -0.00000 -0.00000 2.66688 R6 1.84052 0.00000 0.00000 0.00000 0.00000 1.84052 R7 2.57176 -0.00000 -0.00000 -0.00001 -0.00001 2.57175 R8 2.73714 0.00000 -0.00000 0.00000 0.00000 2.73714 R9 2.54394 0.00000 0.00000 0.00001 0.00001 2.54395 R10 2.45781 0.00000 0.00000 0.00000 0.00000 2.45781 R11 2.60336 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50969 -0.00000 0.00000 -0.00000 -0.00000 2.50969 R13 2.50310 -0.00000 0.00000 -0.00000 -0.00000 2.50310 R14 2.56127 0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.20956 0.00000 0.00000 0.00000 0.00000 2.20956 R16 2.94506 0.00000 0.00000 0.00001 0.00001 2.94507 R17 2.92150 -0.00000 0.00000 0.00000 0.00000 2.92150 R18 2.89041 -0.00001 -0.00000 -0.00001 -0.00001 2.89040 R19 2.88151 -0.00000 -0.00000 -0.00000 -0.00000 2.88151 R20 2.83683 -0.00000 0.00000 0.00000 0.00000 2.83683 R21 2.07137 -0.00000 -0.00000 -0.00000 -0.00000 2.07137 R22 2.06709 -0.00000 0.00000 0.00000 0.00000 2.06709 R23 2.06132 0.00000 -0.00000 -0.00000 -0.00000 2.06132 R24 2.63601 -0.00000 -0.00000 -0.00000 -0.00000 2.63601 R25 2.63914 0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06552 0.00000 -0.00000 -0.00000 -0.00000 2.06552 R28 2.06395 0.00000 -0.00000 0.00000 0.00000 2.06395 R29 2.61719 0.00000 -0.00000 -0.00000 -0.00000 2.61718 R30 2.62861 -0.00000 -0.00000 -0.00000 -0.00000 2.62861 R31 2.04998 0.00000 -0.00000 0.00000 0.00000 2.04998 R32 2.60152 0.00000 -0.00000 -0.00000 -0.00000 2.60152 R33 2.76657 -0.00000 -0.00000 -0.00000 -0.00000 2.76657 R34 2.62196 -0.00000 0.00000 0.00000 0.00000 2.62196 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R39 2.04228 -0.00000 -0.00000 -0.00000 -0.00000 2.04228 R40 2.65371 0.00000 0.00000 0.00000 0.00000 2.65371 R41 2.65280 -0.00000 0.00000 0.00000 0.00000 2.65280 R42 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04272 R43 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R44 2.05165 -0.00000 -0.00000 -0.00000 -0.00000 2.05164 R45 2.61667 0.00000 -0.00000 -0.00000 -0.00000 2.61666 R46 2.04946 0.00000 -0.00000 0.00000 0.00000 2.04946 R47 2.65437 -0.00000 0.00000 0.00000 0.00000 2.65437 R48 2.05004 -0.00000 -0.00000 -0.00000 -0.00000 2.05004 R49 2.65210 0.00000 0.00000 0.00000 0.00000 2.65210 R50 2.05030 -0.00000 -0.00000 -0.00000 -0.00000 2.05030 R51 2.69064 -0.00000 -0.00000 -0.00000 -0.00000 2.69064 A1 1.55719 -0.00000 -0.00000 -0.00000 -0.00000 1.55719 A2 1.86517 -0.00000 -0.00000 -0.00000 -0.00000 1.86517 A3 2.09071 -0.00000 0.00000 -0.00001 -0.00001 2.09071 A4 1.91171 0.00000 -0.00000 0.00000 0.00000 1.91172 A5 2.26800 0.00000 0.00000 0.00001 0.00001 2.26801 A6 1.95172 -0.00000 -0.00000 -0.00000 -0.00000 1.95171 A7 1.77972 -0.00000 0.00000 -0.00001 -0.00001 1.77971 A8 1.78498 -0.00000 0.00000 -0.00001 -0.00001 1.78497 A9 1.86440 -0.00000 -0.00000 -0.00000 -0.00000 1.86440 A10 1.89863 0.00000 -0.00000 0.00000 0.00000 1.89863 A11 1.93350 -0.00000 0.00000 -0.00001 -0.00001 1.93349 A12 1.92271 0.00000 -0.00000 0.00000 -0.00000 1.92271 A13 1.91428 0.00000 -0.00000 -0.00000 -0.00000 1.91428 A14 1.92926 -0.00000 0.00000 0.00001 0.00001 1.92927 A15 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93742 A16 1.95733 0.00000 -0.00000 0.00000 0.00000 1.95733 A17 1.84966 0.00000 -0.00000 -0.00000 -0.00000 1.84966 A18 1.92930 0.00000 -0.00000 -0.00000 -0.00000 1.92929 A19 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A20 1.87888 -0.00000 0.00000 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Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-6.040752D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755572 -1.464978 2.590307 2 9 0 -3.558698 -1.029045 1.727027 3 9 0 -6.952175 -0.992129 -1.506486 4 8 0 -0.809215 0.388015 -1.205029 5 7 0 -2.246143 1.997534 0.858363 6 7 0 1.598321 -1.026744 0.198297 7 7 0 -2.024731 2.787069 -0.227773 8 7 0 -3.926009 3.413326 0.842201 9 7 0 8.787150 0.604753 -1.729157 10 6 0 -1.522304 -0.149330 -0.112146 11 6 0 -0.843700 -1.505779 0.246113 12 6 0 -1.418427 0.829714 1.079816 13 6 0 -2.986506 -0.388307 -0.484262 14 6 0 -0.758316 -2.413815 -0.975886 15 6 0 0.514409 -1.315275 0.856695 16 6 0 -3.938894 -0.815349 0.441146 17 6 0 -3.442347 -0.174621 -1.786941 18 6 0 2.686242 -0.898642 1.033712 19 6 0 -5.272701 -1.025076 0.132804 20 6 0 -4.770292 -0.373073 -2.150336 21 6 0 -3.386268 2.376655 1.465513 22 6 0 2.412285 -1.099435 2.367816 23 6 0 -5.664319 -0.796150 -1.178430 24 6 0 3.994171 -0.576516 0.460243 25 6 0 -3.061225 3.616110 -0.181541 26 6 0 5.137368 -0.443319 1.264833 27 6 0 4.122949 -0.394126 -0.925689 28 6 0 6.367743 -0.140107 0.709648 29 6 0 5.349210 -0.090777 -1.492787 30 6 0 6.484940 0.038909 -0.678593 31 6 0 7.749015 0.349862 -1.255397 32 1 0 -1.485170 -1.973772 1.001747 33 1 0 -0.376876 1.148083 1.181485 34 1 0 -1.740367 0.372570 2.016420 35 1 0 -0.113587 -1.967487 -1.734273 36 1 0 -1.748818 -2.572405 -1.410008 37 1 0 -0.344578 -3.386318 -0.700298 38 1 0 -1.061137 1.326378 -1.272939 39 1 0 -2.720589 0.151461 -2.528245 40 1 0 -5.976249 -1.351888 0.888170 41 1 0 -5.112798 -0.205048 -3.164639 42 1 0 -3.766792 1.878280 2.346642 43 1 0 3.085522 -1.062479 3.212424 44 1 0 -3.184712 4.399603 -0.915960 45 1 0 5.066602 -0.578686 2.339717 46 1 0 3.241220 -0.494610 -1.549110 47 1 0 7.244427 -0.040016 1.340735 48 1 0 5.438394 0.047799 -2.565172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421336 0.000000 3 F 8.741663 4.687501 0.000000 4 O 4.504077 4.262003 6.303304 0.000000 5 N 4.898868 3.411387 6.056181 2.985448 0.000000 6 N 2.573711 5.378835 8.718858 3.125235 4.935773 7 N 5.809610 4.553793 6.340122 2.861463 1.360912 8 N 6.983618 4.544502 5.837982 4.801881 2.196970 9 N 9.351353 12.924181 15.821693 9.613111 11.417910 10 C 3.771326 2.881555 5.669039 1.411250 2.464722 11 C 2.838060 3.129152 6.375650 2.386096 3.822943 12 C 3.503350 2.907684 6.374201 2.405567 1.448434 13 C 4.961385 2.372288 4.139575 2.421317 2.836021 14 C 3.988719 4.131036 6.377038 2.811645 5.003808 15 C 1.756697 4.174878 7.838299 2.983937 4.312233 16 C 5.203741 1.357832 3.592267 3.735354 3.309349 17 C 6.200633 3.618225 3.614674 2.754736 3.625851 18 C 2.543858 6.284661 9.967970 4.345763 5.722500 19 C 6.524791 2.340805 2.347124 4.869223 4.338508 20 C 7.362141 4.114877 2.357624 4.142824 4.587306 21 C 5.760047 3.420076 5.735606 4.210427 1.346198 22 C 1.711088 6.005680 10.134833 5.035453 5.794016 23 C 7.474336 3.595770 1.343355 4.997498 4.861802 24 C 3.976815 7.671724 11.129387 5.174550 6.762082 25 C 6.933148 5.046542 6.175017 4.066901 2.089389 26 C 4.690502 8.728016 12.415251 6.492548 7.787119 27 C 4.984795 8.151547 11.106454 5.001602 7.033365 28 C 6.065363 10.017959 13.529872 7.446720 8.876411 29 C 6.297746 9.518318 12.334371 6.183708 8.220605 30 C 6.765578 10.382784 13.502019 7.321455 9.079112 31 C 8.184824 11.775424 14.764450 8.558463 10.348236 32 H 2.793442 2.391246 6.094506 3.302243 4.046098 33 H 3.177311 3.893777 7.418912 2.541667 2.078494 34 H 3.152084 2.314001 6.437097 3.353359 2.058498 35 H 4.439589 4.972933 6.911549 2.512446 5.195282 36 H 4.847771 3.936827 5.438888 3.112708 5.126127 37 H 3.966102 4.666820 7.074067 3.836174 5.918719 38 H 5.100663 4.559126 6.335168 0.973962 2.529256 39 H 6.395009 4.494816 4.500902 2.336709 3.886155 40 H 6.944600 2.579237 2.610793 5.840118 5.013302 41 H 8.315322 5.198326 2.598515 4.765776 5.408661 42 H 5.629256 2.979894 5.764764 4.856183 2.131095 43 H 2.444934 6.808316 11.091818 6.065211 6.582700 44 H 7.887525 6.049419 6.604035 4.671123 3.130346 45 H 4.408321 8.658753 12.625974 6.930004 7.893514 46 H 4.924919 7.566873 10.205618 4.159740 6.489827 47 H 6.759969 10.855178 14.510572 8.457261 9.718807 48 H 7.127151 10.026476 12.479121 6.402995 8.635633 6 7 8 9 10 6 N 0.000000 7 N 5.277615 0.000000 8 N 7.116675 2.269779 0.000000 9 N 7.619457 11.131641 13.271186 0.000000 10 C 3.256460 2.981316 4.402396 10.462705 0.000000 11 C 2.489022 4.477493 5.835540 10.055313 1.558463 12 C 3.650244 2.430768 3.608252 10.587480 1.545992 13 C 4.679116 3.327734 4.134559 11.880863 1.529532 14 C 2.975972 5.404875 6.877156 10.039676 2.541184 15 C 1.300617 4.944950 6.486693 8.877578 2.538952 16 C 5.546568 4.133872 4.247670 12.987652 2.567026 17 C 5.484125 3.634866 4.474335 12.254443 2.547969 18 C 1.377642 6.113025 7.896303 6.864017 4.425643 19 C 6.871334 5.021133 4.692145 14.275946 3.859069 20 C 6.819281 4.606610 4.899480 13.599183 3.841055 21 C 6.167260 2.211209 1.324584 12.709747 3.513400 22 C 2.318325 6.444308 7.928838 7.767132 4.746988 23 C 7.395573 5.195172 4.982405 14.529652 4.325694 24 C 2.451819 6.929232 8.876597 5.400141 5.562518 25 C 6.588759 1.328069 1.355367 12.322637 4.068370 26 C 3.742023 7.997434 9.858861 4.835632 6.806888 27 C 2.835012 6.957088 9.077877 4.837157 5.708823 28 C 4.878011 8.937603 10.890629 3.515127 7.932734 29 C 4.219593 8.016063 10.186294 3.515546 7.009087 30 C 5.077755 8.953778 11.049315 2.593074 8.029461 31 C 6.468331 10.125320 12.251160 1.169248 9.354868 32 H 3.324201 4.946560 5.916415 10.937421 2.137925 33 H 3.098053 2.718035 4.224072 9.630494 2.160733 34 H 4.050986 3.308637 3.924541 11.176398 2.202436 35 H 2.747809 5.341144 7.079967 9.264964 2.814511 36 H 4.022320 5.495250 6.755854 11.009215 2.758087 37 H 3.185895 6.415365 7.838438 10.018766 3.494432 38 H 3.843753 2.038260 4.127548 9.885223 1.933346 39 H 5.241678 3.566907 4.842800 11.544352 2.713650 40 H 7.612868 5.830162 5.187760 15.120740 4.720636 41 H 7.551400 5.207120 5.527735 13.997319 4.713010 42 H 6.468307 3.238562 2.155239 13.260296 3.898021 43 H 3.361250 7.264204 8.649413 7.727059 5.754881 44 H 7.318758 2.102242 2.147881 12.585215 4.909430 45 H 4.100659 8.258772 9.952174 5.639037 7.043412 46 H 2.456768 6.343941 8.506438 5.656709 4.987508 47 H 5.844425 9.816818 11.702681 3.495706 8.886978 48 H 4.851552 8.286450 10.518032 3.496182 7.382919 11 12 13 14 15 11 C 0.000000 12 C 2.545564 0.000000 13 C 2.524640 2.527605 0.000000 14 C 1.524828 3.896426 3.051099 0.000000 15 C 1.501187 2.895965 3.861844 2.486960 0.000000 16 C 3.177256 3.076831 1.394915 3.831337 4.500502 17 C 3.557844 3.650101 1.396576 3.588289 4.893447 18 C 3.667345 4.453947 5.894468 4.266053 2.218508 19 C 4.456451 4.380925 2.452128 4.851542 5.839424 20 C 4.737522 4.807866 2.440887 4.651871 6.152889 21 C 4.798425 2.532625 3.406825 5.984577 5.405210 22 C 3.907452 4.478271 6.147112 4.791727 2.435571 23 C 5.076540 5.076486 2.796227 5.169789 6.525940 24 C 4.930961 5.626506 7.046798 5.293795 3.579341 25 C 5.597683 3.471860 4.016539 6.503412 6.179131 26 C 6.159528 6.680815 8.310216 6.607781 4.722143 27 C 5.222691 6.018861 7.123148 5.282842 4.128798 28 C 7.354240 7.855064 9.433398 7.667561 5.971948 29 C 6.586209 7.298390 8.401774 6.554813 5.513145 30 C 7.546530 8.135145 9.483067 7.653039 6.311748 31 C 8.918110 9.472353 10.788463 8.949342 7.718364 32 H 1.096122 2.805366 2.641199 2.152437 2.110207 33 H 2.852337 1.093858 3.456208 4.181729 2.639699 34 H 2.732433 1.090804 2.895722 4.205027 3.045948 35 H 2.160595 4.176845 3.508561 1.090888 2.744608 36 H 2.167871 4.228805 2.675660 1.093026 3.441004 37 H 2.163619 4.700732 4.001815 1.092195 2.729708 38 H 3.221166 2.431005 2.696145 3.764171 3.741125 39 H 3.737140 3.895351 2.130711 3.583430 4.906561 40 H 5.174840 5.056664 3.427918 5.641738 6.490837 41 H 5.616967 5.721407 3.426240 5.350776 7.004940 42 H 4.940500 2.866907 3.709485 6.205819 5.545035 43 H 4.943106 5.330475 7.140694 5.843213 3.496282 44 H 6.457885 4.454996 4.811417 7.232817 7.034602 45 H 6.338324 6.754742 8.536020 6.949143 4.844004 46 H 4.575135 5.511568 6.319000 4.473055 3.727852 47 H 8.292434 8.710312 10.398264 8.662883 6.866857 48 H 7.055610 7.804698 8.689033 6.854530 6.149209 16 17 18 19 20 16 C 0.000000 17 C 2.370962 0.000000 18 C 6.652105 6.785270 0.000000 19 C 1.384955 2.785478 8.010767 0.000000 20 C 2.757283 1.390998 8.124917 2.426984 0.000000 21 C 3.397590 4.134080 6.912988 4.111753 4.748779 22 C 6.643060 7.238370 1.376664 8.003737 8.516496 23 C 2.366534 2.386156 8.639209 1.387482 1.386680 24 C 7.936683 7.779021 1.464005 9.283498 9.147258 25 C 4.560250 4.134272 7.408994 5.150732 4.765569 26 C 9.121152 9.110271 2.503749 10.487586 10.479983 27 C 8.187734 7.617326 2.481515 9.476114 8.977190 28 C 10.332223 10.122847 3.772777 11.688279 11.501722 29 C 9.514935 8.796877 3.758623 10.786123 10.144771 30 C 10.518550 9.991250 4.270960 11.833535 11.358522 31 C 11.867738 11.216248 5.694775 13.167484 12.572056 32 H 2.770736 3.852826 4.307853 4.000060 4.825960 33 H 4.134144 4.467462 3.686951 5.458155 5.719883 34 H 2.954008 4.202584 4.709199 4.240142 5.205601 35 H 4.548939 3.781242 4.079609 5.566918 4.939652 36 H 3.363100 2.959643 5.333198 4.146353 3.809783 37 H 4.564196 4.592599 4.287330 5.527741 5.546999 38 H 3.975748 2.861356 4.930943 5.024213 4.173223 39 H 3.352055 1.084803 6.559273 3.870233 2.149240 40 H 2.153722 3.868182 8.675561 1.082757 3.412467 41 H 3.840859 2.165498 8.884381 3.401639 1.083675 42 H 3.303963 4.626680 7.146798 3.949470 5.128198 43 H 7.555361 8.270128 2.221047 8.907600 9.536681 44 H 5.441163 4.663530 8.144981 5.906500 5.178435 45 H 9.206495 9.465452 2.733887 10.581631 10.815144 46 H 7.457749 6.695448 2.672491 8.694657 8.034959 47 H 11.246202 11.135871 4.648500 12.613799 12.516068 48 H 9.885165 8.917549 4.628396 11.097643 10.225775 21 22 23 24 25 21 C 0.000000 22 C 6.820599 0.000000 23 C 4.716635 8.826062 0.000000 24 C 8.012657 2.532714 9.798975 0.000000 25 C 2.086789 7.661260 5.218997 8.232170 0.000000 26 C 8.980251 3.012165 11.080183 1.404281 9.262176 27 C 8.353648 3.777698 9.798781 1.403801 8.261242 28 C 10.101791 4.394938 12.196957 2.426212 10.188662 29 C 9.547165 4.954511 11.040570 2.426191 9.284169 30 C 10.368366 5.211809 12.188177 2.807067 10.206503 31 C 11.640695 6.611265 13.462421 4.230893 11.343846 32 H 4.770270 4.221465 4.858523 5.680556 5.927133 33 H 3.262899 3.773345 6.107888 4.753996 3.892908 34 H 2.651198 4.419818 5.193301 6.017256 4.134762 35 H 6.310361 4.894964 5.700142 4.860491 6.502008 36 H 5.953407 5.810023 4.305793 6.361080 6.444320 37 H 6.866912 4.716297 5.936094 5.297791 7.528830 38 H 3.742785 5.586083 5.069846 5.672836 3.230229 39 H 4.620036 7.202954 3.374243 7.385730 4.198435 40 H 4.576391 8.521771 2.162633 10.009675 5.858553 41 H 5.575339 9.382689 2.144435 9.808906 5.263941 42 H 1.081463 6.859171 4.814490 8.355661 3.147949 43 H 7.534149 1.080729 9.793377 2.938758 8.437457 44 H 3.131191 8.505820 5.763089 8.842627 1.080963 45 H 8.997182 2.705063 11.295012 2.163916 9.487604 46 H 7.826603 4.049105 8.918349 2.147357 7.647815 47 H 10.902640 5.052411 13.173976 3.409877 11.040428 48 H 9.977207 5.899817 11.220763 3.410086 9.521452 26 27 28 29 30 26 C 0.000000 27 C 2.414508 0.000000 28 C 1.383470 2.788898 0.000000 29 C 2.788123 1.384679 2.427049 0.000000 30 C 2.413586 2.414038 1.404633 1.403430 0.000000 31 C 3.715023 3.716259 2.451405 2.451444 1.423826 32 H 6.802169 6.136879 8.069442 7.515126 8.390297 33 H 5.739895 5.202597 6.882728 6.440075 7.195462 34 H 6.966620 6.604718 8.228727 7.924098 8.661992 35 H 6.236205 4.591025 7.163778 5.781220 6.977152 36 H 7.688130 6.281490 8.734277 7.519796 8.668836 37 H 6.524931 5.381711 7.588221 6.626301 7.640352 38 H 6.927740 5.473159 7.827483 6.568806 7.678158 39 H 8.745781 7.049813 9.652292 8.139564 9.390189 40 H 11.157054 10.305396 12.404613 11.641537 12.636071 41 H 11.168836 9.505139 12.116812 10.595365 11.863704 42 H 9.265215 8.838552 10.462430 10.085628 10.845891 43 H 2.895953 4.318209 4.229377 5.311073 5.282907 44 H 9.872526 8.739671 10.700513 9.660438 10.610098 45 H 1.085683 3.404029 2.131301 3.873759 3.391651 46 H 3.393565 1.084527 3.873346 2.147063 3.400613 47 H 2.146651 3.873718 1.084833 3.409292 2.158873 48 H 3.873080 2.147928 3.409318 1.084973 2.157434 31 32 33 34 35 31 C 0.000000 32 H 9.785915 0.000000 33 H 8.520895 3.317619 0.000000 34 H 10.037613 2.569047 1.776977 0.000000 35 H 8.210964 3.060569 4.275248 4.710624 0.000000 36 H 9.938430 2.498886 4.737097 4.518114 1.773430 37 H 8.931597 2.488613 4.909475 4.843348 1.770746 38 H 8.864122 4.030507 2.554251 3.491559 3.458356 39 H 10.548559 4.301595 4.499816 4.654429 3.452070 40 H 13.995488 4.535353 6.139126 4.710562 6.451897 41 H 13.014582 5.800589 6.568768 6.208889 5.490378 42 H 12.162424 4.674703 3.658184 2.546097 6.692511 43 H 6.610923 5.158368 4.582520 5.174842 5.960129 44 H 11.664562 6.869203 4.780753 5.186712 7.116269 45 H 4.580654 6.830969 5.827064 6.880715 6.735022 46 H 4.595609 5.570776 4.821327 6.187181 3.668566 47 H 2.673298 8.947635 7.714998 9.019606 8.204339 48 H 2.673148 8.046452 7.004671 8.522386 5.964584 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961338 4.801133 0.000000 39 H 3.100683 4.637100 2.389562 0.000000 40 H 4.964116 6.194986 6.000152 4.952906 0.000000 41 H 4.472076 6.239341 4.726495 2.500952 4.299541 42 H 6.163865 6.979354 4.552640 5.276454 4.176461 43 H 6.856937 5.698702 6.558955 8.254686 9.359572 44 H 7.135458 8.290563 3.752561 4.567449 6.642831 45 H 8.030274 6.812148 7.364084 9.212519 11.164649 46 H 5.407130 4.684059 4.680015 6.076123 9.572720 47 H 9.739509 8.541461 8.813666 10.691455 13.293309 48 H 7.736659 6.979519 6.748965 8.159724 12.007446 41 42 43 44 45 41 H 0.000000 42 H 6.043691 0.000000 43 H 10.421831 7.506786 0.000000 44 H 5.475115 4.164187 9.284057 0.000000 45 H 11.578329 9.168728 2.218187 10.171871 0.000000 46 H 8.513717 8.361800 4.797803 8.102271 4.296750 47 H 13.153958 11.222239 4.673878 11.557241 2.455819 48 H 10.571231 10.593017 6.336350 9.798777 4.958694 46 47 48 46 H 0.000000 47 H 4.958178 0.000000 48 H 2.480759 4.304135 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935762 0.0606684 0.0594684 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6166892597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= -0.000001 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1628 1464. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2907 1152. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 5 cycles NFock= 5 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 0.000000063 -0.000004346 -0.000000768 2 9 -0.000000228 -0.000002921 -0.000002759 3 9 -0.000000222 0.000002208 -0.000003956 4 8 0.000001237 0.000001031 0.000000438 5 7 -0.000001742 -0.000001527 0.000002668 6 7 0.000000038 -0.000000476 -0.000001154 7 7 -0.000001174 0.000000158 0.000005009 8 7 -0.000001757 -0.000001752 0.000005476 9 7 0.000000676 0.000003463 0.000003702 10 6 -0.000001688 0.000001009 -0.000000954 11 6 0.000001012 -0.000001081 -0.000001925 12 6 0.000001266 -0.000002686 0.000000416 13 6 0.000001489 0.000000529 -0.000000451 14 6 0.000000184 0.000003126 -0.000003814 15 6 -0.000000633 -0.000001520 -0.000003696 16 6 0.000000943 -0.000000461 -0.000002510 17 6 0.000000538 0.000002828 -0.000000925 18 6 0.000000764 -0.000001539 -0.000000697 19 6 -0.000001312 -0.000000681 -0.000003980 20 6 0.000001202 0.000003716 -0.000002044 21 6 0.000000600 -0.000001396 0.000002891 22 6 -0.000001759 -0.000004248 -0.000001504 23 6 0.000001060 0.000001756 -0.000001228 24 6 -0.000000841 -0.000000701 -0.000000167 25 6 0.000001596 -0.000000508 0.000006024 26 6 -0.000000782 -0.000002142 0.000000825 27 6 0.000000035 0.000001542 0.000002340 28 6 0.000000339 -0.000000800 0.000000886 29 6 0.000000706 0.000002922 0.000000868 30 6 0.000000006 0.000001298 0.000003080 31 6 0.000000615 0.000002435 0.000002694 32 1 -0.000000223 -0.000002059 -0.000003980 33 1 -0.000000361 -0.000002079 0.000002778 34 1 -0.000001409 -0.000004153 0.000000254 35 1 0.000000388 0.000002736 -0.000003370 36 1 0.000000190 0.000002260 -0.000004796 37 1 0.000000517 0.000000978 -0.000005877 38 1 -0.000000281 0.000002278 0.000002497 39 1 0.000000401 0.000004154 -0.000000606 40 1 0.000000019 -0.000001778 -0.000003822 41 1 0.000000786 0.000005321 -0.000001445 42 1 -0.000000914 -0.000004036 0.000002405 43 1 -0.000001220 -0.000005627 -0.000000662 44 1 -0.000000078 0.000001363 0.000007110 45 1 -0.000000574 -0.000003906 0.000000512 46 1 0.000000237 0.000002735 0.000000076 47 1 -0.000000508 -0.000002096 0.000002035 48 1 0.000000799 0.000004675 0.000002105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007110 RMS 0.000002347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001876 RMS 0.000000372 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -7.48D-10 DEPred=-6.04D-10 R= 1.24D+00 Trust test= 1.24D+00 RLast= 3.12D-04 DXMaxT set to 3.89D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00105 0.00252 0.00332 0.00455 0.00522 Eigenvalues --- 0.00822 0.00997 0.01304 0.01445 0.01529 Eigenvalues --- 0.01645 0.01801 0.01873 0.02029 0.02042 Eigenvalues --- 0.02115 0.02123 0.02133 0.02158 0.02171 Eigenvalues --- 0.02173 0.02193 0.02207 0.02212 0.02233 Eigenvalues --- 0.02241 0.02258 0.02265 0.02273 0.02351 Eigenvalues --- 0.02452 0.02467 0.02558 0.03033 0.03882 Eigenvalues --- 0.04524 0.04913 0.05059 0.05443 0.05634 Eigenvalues --- 0.05672 0.05896 0.06119 0.06611 0.06981 Eigenvalues --- 0.07283 0.07953 0.08270 0.09310 0.12667 Eigenvalues --- 0.14939 0.15857 0.15918 0.15994 0.16000 Eigenvalues --- 0.16004 0.16006 0.16007 0.16009 0.16026 Eigenvalues --- 0.16032 0.16059 0.16133 0.16334 0.17365 Eigenvalues --- 0.17811 0.19366 0.19770 0.21279 0.22015 Eigenvalues --- 0.22577 0.22882 0.23266 0.23438 0.23897 Eigenvalues --- 0.24313 0.24371 0.24722 0.24968 0.25009 Eigenvalues --- 0.25230 0.25354 0.25616 0.26041 0.27462 Eigenvalues --- 0.28356 0.28612 0.29262 0.29882 0.30505 Eigenvalues --- 0.32416 0.33186 0.33421 0.33798 0.34282 Eigenvalues --- 0.34382 0.34534 0.34607 0.34875 0.35261 Eigenvalues --- 0.35360 0.35379 0.35454 0.35539 0.35629 Eigenvalues --- 0.35700 0.35831 0.35924 0.36149 0.36279 Eigenvalues --- 0.36744 0.40340 0.41463 0.42126 0.42239 Eigenvalues --- 0.43075 0.43509 0.44911 0.45179 0.46057 Eigenvalues --- 0.46608 0.46739 0.47035 0.47259 0.47627 Eigenvalues --- 0.47976 0.48181 0.48682 0.51057 0.51672 Eigenvalues --- 0.52337 0.53032 0.54596 0.55687 0.60045 Eigenvalues --- 0.62692 0.64957 1.22382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.30153854D-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= 1.05021947D-03 Quartic linear search produced a step of 0.37437. Iteration 1 RMS(Cart)= 0.00004761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 0.00000 0.00000 0.00000 0.00000 3.31968 R2 3.23349 -0.00000 -0.00000 -0.00000 -0.00000 3.23348 R3 2.56593 -0.00000 0.00000 -0.00000 -0.00000 2.56593 R4 2.53857 0.00000 -0.00000 0.00000 0.00000 2.53857 R5 2.66688 -0.00000 -0.00000 0.00000 -0.00000 2.66688 R6 1.84052 0.00000 0.00000 0.00000 0.00000 1.84052 R7 2.57175 -0.00000 -0.00000 -0.00000 -0.00000 2.57175 R8 2.73714 0.00000 0.00000 0.00000 0.00000 2.73715 R9 2.54395 0.00000 0.00000 -0.00000 0.00000 2.54395 R10 2.45781 0.00000 0.00000 0.00000 0.00000 2.45781 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50969 -0.00000 -0.00000 -0.00000 -0.00000 2.50968 R13 2.50310 -0.00000 -0.00000 0.00000 -0.00000 2.50310 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.20956 0.00000 0.00000 0.00000 0.00000 2.20956 R16 2.94507 -0.00000 0.00000 -0.00000 0.00000 2.94507 R17 2.92150 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89040 -0.00000 -0.00000 -0.00000 -0.00001 2.89039 R19 2.88151 -0.00000 -0.00000 -0.00000 -0.00000 2.88151 R20 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R21 2.07137 -0.00000 -0.00000 0.00000 -0.00000 2.07137 R22 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 R23 2.06132 0.00000 -0.00000 0.00000 -0.00000 2.06132 R24 2.63601 -0.00000 -0.00000 -0.00000 -0.00000 2.63601 R25 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.06148 -0.00000 0.00000 -0.00000 0.00000 2.06148 R27 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R28 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R29 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61719 R30 2.62861 -0.00000 -0.00000 -0.00000 -0.00000 2.62860 R31 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R32 2.60152 0.00000 -0.00000 0.00000 0.00000 2.60152 R33 2.76657 -0.00000 -0.00000 -0.00000 -0.00000 2.76657 R34 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R35 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 R36 2.62044 0.00000 0.00000 0.00000 0.00000 2.62045 R37 2.04785 -0.00000 0.00000 -0.00000 0.00000 2.04785 R38 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R39 2.04228 -0.00000 -0.00000 -0.00000 -0.00000 2.04228 R40 2.65371 0.00000 0.00000 0.00000 0.00000 2.65371 R41 2.65280 -0.00000 0.00000 -0.00000 -0.00000 2.65280 R42 2.04272 -0.00000 -0.00000 -0.00000 -0.00000 2.04272 R43 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R44 2.05164 -0.00000 -0.00000 -0.00000 -0.00000 2.05164 R45 2.61666 0.00000 -0.00000 0.00000 0.00000 2.61667 R46 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R47 2.65437 -0.00000 0.00000 -0.00000 -0.00000 2.65437 R48 2.05004 -0.00000 -0.00000 -0.00000 -0.00000 2.05004 R49 2.65210 0.00000 0.00000 0.00000 0.00000 2.65210 R50 2.05030 -0.00000 -0.00000 -0.00000 -0.00000 2.05030 R51 2.69064 0.00000 -0.00000 0.00000 0.00000 2.69064 A1 1.55719 -0.00000 -0.00000 -0.00000 -0.00000 1.55719 A2 1.86517 -0.00000 -0.00000 -0.00001 -0.00001 1.86516 A3 2.09071 -0.00000 -0.00000 0.00000 -0.00000 2.09071 A4 1.91172 -0.00000 0.00000 -0.00000 -0.00000 1.91172 A5 2.26801 0.00000 0.00000 0.00000 0.00001 2.26802 A6 1.95171 -0.00000 -0.00000 -0.00000 -0.00000 1.95171 A7 1.77971 0.00000 -0.00000 0.00000 0.00000 1.77971 A8 1.78497 -0.00000 -0.00000 -0.00000 -0.00000 1.78497 A9 1.86440 -0.00000 -0.00000 -0.00000 -0.00000 1.86440 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93349 0.00000 -0.00000 0.00000 0.00000 1.93349 A12 1.92271 0.00000 -0.00000 -0.00000 -0.00000 1.92271 A13 1.91428 0.00000 -0.00000 -0.00000 -0.00000 1.91428 A14 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93742 -0.00000 -0.00000 -0.00000 -0.00000 1.93742 A16 1.95733 -0.00000 0.00000 -0.00000 -0.00000 1.95733 A17 1.84966 0.00000 -0.00000 -0.00000 -0.00000 1.84966 A18 1.92929 0.00000 -0.00000 0.00000 0.00000 1.92929 A19 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A20 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A21 1.93298 0.00000 -0.00000 0.00000 0.00000 1.93298 A22 1.90041 -0.00000 0.00000 0.00000 0.00000 1.90041 A23 1.87603 -0.00000 -0.00000 -0.00000 -0.00001 1.87602 A24 1.89648 0.00000 -0.00000 0.00000 0.00000 1.89648 A25 1.95711 -0.00000 0.00000 -0.00001 -0.00000 1.95711 A26 1.89990 0.00000 0.00000 -0.00000 0.00000 1.89990 A27 2.14127 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A28 2.11237 0.00000 -0.00000 0.00000 0.00000 2.11237 A29 2.02952 0.00000 0.00000 -0.00000 -0.00000 2.02952 A30 1.92473 0.00000 0.00000 0.00000 0.00000 1.92473 A31 1.93259 -0.00000 0.00000 -0.00000 0.00000 1.93259 A32 1.92756 0.00000 -0.00000 0.00000 -0.00000 1.92756 A33 1.89529 -0.00000 0.00000 -0.00000 -0.00000 1.89528 A34 1.89214 -0.00000 -0.00000 -0.00000 -0.00000 1.89213 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98675 0.00000 -0.00000 0.00000 -0.00000 1.98675 A37 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A38 2.18488 0.00000 -0.00000 0.00000 0.00000 2.18488 A39 2.07747 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A40 2.04504 0.00000 -0.00000 -0.00000 -0.00000 2.04504 A41 2.16060 0.00000 0.00000 0.00000 0.00000 2.16061 A42 2.13348 -0.00000 -0.00000 0.00000 -0.00000 2.13348 A43 2.05583 0.00000 0.00000 0.00000 0.00000 2.05583 A44 2.09386 -0.00000 -0.00000 -0.00000 -0.00000 2.09386 A45 2.00088 -0.00000 0.00000 -0.00000 -0.00000 2.00088 A46 2.08109 -0.00000 0.00000 -0.00000 0.00000 2.08109 A47 2.20121 0.00000 -0.00000 0.00000 0.00000 2.20121 A48 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 A49 2.11316 -0.00000 0.00000 -0.00000 0.00000 2.11317 A50 2.12433 0.00000 -0.00000 0.00000 0.00000 2.12433 A51 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09388 -0.00000 -0.00000 -0.00000 -0.00000 2.09388 A54 1.93187 0.00000 -0.00000 0.00000 0.00000 1.93187 A55 2.13611 -0.00000 0.00000 -0.00000 0.00000 2.13611 A56 2.21516 -0.00000 -0.00000 -0.00000 -0.00000 2.21516 A57 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A58 2.10463 -0.00000 -0.00000 -0.00000 -0.00000 2.10462 A59 2.25029 0.00000 0.00000 0.00000 0.00000 2.25030 A60 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A61 2.08454 -0.00000 -0.00000 -0.00000 -0.00000 2.08453 A62 2.13027 -0.00000 -0.00000 0.00000 -0.00000 2.13027 A63 2.12202 0.00000 -0.00000 0.00000 0.00000 2.12202 A64 2.09125 -0.00000 -0.00000 -0.00000 -0.00000 2.09124 A65 2.06992 -0.00000 0.00000 -0.00000 -0.00000 2.06992 A66 2.01624 0.00000 0.00000 -0.00000 0.00000 2.01624 A67 2.11527 -0.00000 -0.00000 0.00000 -0.00000 2.11526 A68 2.15164 -0.00000 -0.00000 -0.00000 -0.00000 2.15164 A69 2.11164 0.00000 -0.00000 0.00000 0.00000 2.11164 A70 2.09713 -0.00000 -0.00000 0.00000 0.00000 2.09713 A71 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A72 2.11069 0.00000 0.00000 0.00000 0.00000 2.11069 A73 2.07247 -0.00000 -0.00000 0.00000 0.00000 2.07247 A74 2.10003 -0.00000 -0.00000 -0.00000 -0.00000 2.10002 A75 2.09295 0.00000 -0.00000 0.00000 -0.00000 2.09295 A76 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A77 2.08951 -0.00000 0.00000 0.00000 0.00000 2.08951 A78 2.09360 0.00000 -0.00000 -0.00000 -0.00000 2.09360 A79 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A80 2.08874 -0.00000 0.00000 -0.00000 0.00000 2.08874 A81 2.08757 -0.00000 0.00000 -0.00000 0.00000 2.08757 A82 2.09704 0.00000 -0.00000 0.00000 -0.00000 2.09704 A83 2.09857 0.00000 -0.00000 0.00000 -0.00000 2.09857 A84 3.14162 -0.00000 0.00001 -0.00001 -0.00000 3.14162 A85 3.14210 -0.00000 0.00000 -0.00001 -0.00000 3.14210 D1 0.00782 0.00000 0.00000 -0.00000 0.00000 0.00782 D2 -3.12795 0.00000 -0.00000 0.00001 0.00000 -3.12794 D3 -0.00658 0.00000 -0.00000 0.00000 -0.00000 -0.00658 D4 -3.13724 -0.00000 -0.00000 -0.00000 -0.00000 -3.13725 D5 -2.87326 -0.00000 -0.00002 -0.00002 -0.00004 -2.87330 D6 -0.79817 -0.00000 -0.00002 -0.00003 -0.00004 -0.79821 D7 1.32584 -0.00000 -0.00002 -0.00002 -0.00003 1.32581 D8 3.00377 0.00000 0.00001 0.00002 0.00003 3.00381 D9 0.01650 -0.00000 -0.00001 0.00000 -0.00000 0.01650 D10 -1.03686 -0.00000 0.00002 0.00002 0.00004 -1.03682 D11 1.04745 0.00000 0.00002 0.00003 0.00005 1.04749 D12 3.10293 0.00000 0.00002 0.00003 0.00004 3.10297 D13 1.91464 0.00000 0.00004 0.00004 0.00008 1.91472 D14 -2.28424 0.00000 0.00003 0.00005 0.00009 -2.28416 D15 -0.22877 0.00000 0.00003 0.00005 0.00009 -0.22868 D16 -0.02336 0.00000 0.00001 -0.00000 0.00001 -0.02336 D17 3.12756 0.00000 0.00001 -0.00000 0.00001 3.12757 D18 -2.99006 0.00000 -0.00001 -0.00002 -0.00003 -2.99010 D19 0.16086 -0.00000 -0.00000 -0.00002 -0.00003 0.16083 D20 -0.00666 -0.00000 -0.00000 0.00000 0.00000 -0.00666 D21 3.12882 -0.00000 0.00000 -0.00001 -0.00000 3.12881 D22 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D23 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D24 -0.00499 -0.00000 0.00000 -0.00000 0.00000 -0.00498 D25 3.12783 0.00000 0.00000 0.00000 0.00001 3.12784 D26 0.01869 -0.00000 -0.00001 0.00000 -0.00000 0.01868 D27 -3.13276 -0.00000 -0.00001 0.00000 -0.00001 -3.13277 D28 -0.00834 0.00000 0.00000 -0.00000 0.00000 -0.00833 D29 -3.14095 -0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D30 -0.94156 -0.00000 -0.00001 -0.00002 -0.00003 -0.94159 D31 1.22612 0.00000 -0.00001 -0.00002 -0.00003 1.22609 D32 -3.01157 0.00000 -0.00001 -0.00002 -0.00003 -3.01159 D33 -3.00093 -0.00000 -0.00001 -0.00002 -0.00003 -3.00096 D34 -0.83325 -0.00000 -0.00001 -0.00002 -0.00003 -0.83328 D35 1.21225 -0.00000 -0.00001 -0.00001 -0.00003 1.21222 D36 1.15490 -0.00000 -0.00002 -0.00002 -0.00003 1.15487 D37 -2.96061 0.00000 -0.00002 -0.00001 -0.00003 -2.96064 D38 -0.91511 0.00000 -0.00002 -0.00001 -0.00003 -0.91514 D39 1.28366 0.00000 0.00001 0.00000 0.00001 1.28368 D40 -0.80300 0.00000 0.00001 -0.00001 0.00001 -0.80300 D41 -2.90392 0.00000 0.00001 -0.00001 0.00001 -2.90391 D42 -2.96137 -0.00000 0.00001 -0.00000 0.00001 -2.96136 D43 1.23515 -0.00000 0.00001 -0.00001 0.00000 1.23515 D44 -0.86576 -0.00000 0.00001 -0.00001 0.00000 -0.86576 D45 -0.84292 -0.00000 0.00001 -0.00001 0.00001 -0.84292 D46 -2.92959 -0.00000 0.00001 -0.00002 -0.00000 -2.92959 D47 1.25268 -0.00000 0.00001 -0.00001 -0.00000 1.25268 D48 -3.05162 -0.00000 0.00002 0.00001 0.00002 -3.05159 D49 0.08045 -0.00000 0.00002 0.00001 0.00003 0.08048 D50 1.17774 0.00000 0.00002 0.00001 0.00003 1.17776 D51 -1.97338 0.00000 0.00002 0.00002 0.00004 -1.97335 D52 -0.94569 0.00000 0.00002 0.00002 0.00003 -0.94566 D53 2.18637 0.00000 0.00002 0.00002 0.00004 2.18641 D54 1.11836 -0.00000 -0.00001 -0.00001 -0.00002 1.11834 D55 -0.97980 -0.00000 -0.00001 -0.00001 -0.00002 -0.97982 D56 -3.07384 -0.00000 -0.00001 -0.00001 -0.00002 -3.07387 D57 -1.06517 0.00000 -0.00001 -0.00001 -0.00002 -1.06519 D58 3.11986 0.00000 -0.00001 -0.00001 -0.00002 3.11984 D59 1.02581 0.00000 -0.00001 -0.00001 -0.00002 1.02579 D60 -3.13046 -0.00000 -0.00001 -0.00002 -0.00002 -3.13048 D61 1.05457 -0.00000 -0.00001 -0.00002 -0.00003 1.05455 D62 -1.03947 -0.00000 -0.00001 -0.00002 -0.00002 -1.03949 D63 1.78236 0.00000 -0.00000 -0.00001 -0.00002 1.78235 D64 -1.35270 0.00000 -0.00001 -0.00001 -0.00001 -1.35271 D65 -2.32863 -0.00000 -0.00000 -0.00002 -0.00002 -2.32865 D66 0.81949 -0.00000 -0.00001 -0.00001 -0.00001 0.81948 D67 -0.24557 -0.00000 -0.00000 -0.00001 -0.00002 -0.24559 D68 2.90255 -0.00000 -0.00001 -0.00001 -0.00001 2.90253 D69 0.00074 0.00000 0.00001 -0.00000 0.00000 0.00074 D70 3.12911 -0.00000 0.00001 0.00000 0.00001 3.12912 D71 -3.13175 0.00000 0.00000 -0.00001 -0.00001 -3.13175 D72 -0.00338 0.00000 0.00000 -0.00000 -0.00000 -0.00338 D73 -3.13191 0.00000 -0.00001 -0.00000 -0.00001 -3.13192 D74 0.01601 0.00000 -0.00001 -0.00000 -0.00001 0.01600 D75 0.00074 -0.00000 -0.00000 0.00000 0.00000 0.00074 D76 -3.13452 0.00000 -0.00000 0.00000 0.00000 -3.13452 D77 3.13243 -0.00000 0.00000 0.00000 0.00000 3.13243 D78 -0.00682 -0.00000 0.00000 0.00000 0.00001 -0.00682 D79 0.00383 -0.00000 -0.00000 0.00000 -0.00000 0.00383 D80 -3.13542 -0.00000 -0.00000 -0.00000 -0.00000 -3.13542 D81 0.00123 -0.00000 -0.00000 -0.00000 -0.00000 0.00123 D82 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D83 3.13636 -0.00000 -0.00000 -0.00000 -0.00000 3.13636 D84 -0.00540 -0.00000 0.00000 -0.00000 -0.00000 -0.00541 D85 0.00448 -0.00000 0.00000 -0.00000 0.00000 0.00448 D86 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D87 -3.13377 -0.00000 -0.00000 -0.00000 -0.00000 -3.13377 D88 -0.00427 -0.00000 -0.00000 0.00000 -0.00000 -0.00427 D89 -3.13407 -0.00000 0.00001 -0.00000 0.00001 -3.13407 D90 0.00722 -0.00000 0.00001 -0.00000 0.00001 0.00723 D91 0.00403 -0.00000 0.00001 0.00000 0.00002 0.00405 D92 -3.13785 -0.00000 0.00001 0.00000 0.00002 -3.13784 D93 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D94 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D95 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D96 3.13759 -0.00000 -0.00000 0.00000 0.00000 3.13760 D97 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D98 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 D99 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D100 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D101 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D102 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D103 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D104 3.14120 -0.00000 0.00000 -0.00000 0.00000 3.14120 D105 -3.13995 -0.00000 -0.00000 -0.00000 -0.00000 -3.13995 D106 0.00226 -0.00000 -0.00000 -0.00000 -0.00000 0.00226 D107 0.00135 -0.00000 -0.00000 -0.00000 -0.00000 0.00135 D108 -3.13962 -0.00000 -0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D110 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D111 3.14091 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D112 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00014 D113 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D114 3.14106 0.00000 0.00000 -0.00000 0.00000 3.14106 D115 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D116 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D117 0.00083 0.00000 -0.00000 0.00000 -0.00000 0.00083 D118 -3.14057 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D120 0.00047 -0.00000 -0.00000 -0.00000 -0.00000 0.00047 D121 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D122 3.14090 0.00000 -0.00000 0.00000 0.00000 3.14090 D123 3.14102 -0.00000 -0.00000 0.00000 0.00000 3.14102 D124 -0.00076 0.00000 -0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.710745D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755578 -1.464930 2.590322 2 9 0 -3.558738 -1.028993 1.727011 3 9 0 -6.952133 -0.992178 -1.506593 4 8 0 -0.809193 0.388035 -1.204993 5 7 0 -2.246178 1.997532 0.858400 6 7 0 1.598323 -1.026746 0.198299 7 7 0 -2.024790 2.787058 -0.227746 8 7 0 -3.926013 3.413364 0.842299 9 7 0 8.787149 0.604715 -1.729198 10 6 0 -1.522305 -0.149316 -0.112129 11 6 0 -0.843702 -1.505765 0.246134 12 6 0 -1.418453 0.829714 1.079846 13 6 0 -2.986494 -0.388301 -0.484277 14 6 0 -0.758328 -2.413806 -0.975861 15 6 0 0.514411 -1.315260 0.856706 16 6 0 -3.938905 -0.815326 0.441115 17 6 0 -3.442303 -0.174652 -1.786974 18 6 0 2.686246 -0.898632 1.033710 19 6 0 -5.272702 -1.025071 0.132745 20 6 0 -4.770237 -0.373121 -2.150398 21 6 0 -3.386269 2.376686 1.465595 22 6 0 2.412290 -1.099398 2.367818 23 6 0 -5.664287 -0.796181 -1.178504 24 6 0 3.994175 -0.576519 0.460234 25 6 0 -3.061263 3.616122 -0.181477 26 6 0 5.137377 -0.443322 1.264816 27 6 0 4.122948 -0.394140 -0.925700 28 6 0 6.367752 -0.140119 0.709623 29 6 0 5.349207 -0.090801 -1.492808 30 6 0 6.484941 0.038886 -0.678619 31 6 0 7.749015 0.349830 -1.255433 32 1 0 -1.485169 -1.973753 1.001772 33 1 0 -0.376905 1.148088 1.181538 34 1 0 -1.740407 0.372555 2.016438 35 1 0 -0.113620 -1.967476 -1.734265 36 1 0 -1.748836 -2.572414 -1.409962 37 1 0 -0.344571 -3.386302 -0.700275 38 1 0 -1.061148 1.326389 -1.272919 39 1 0 -2.720530 0.151415 -2.528271 40 1 0 -5.976267 -1.351870 0.888101 41 1 0 -5.112718 -0.205125 -3.164713 42 1 0 -3.766765 1.878331 2.346746 43 1 0 3.085525 -1.062427 3.212426 44 1 0 -3.184761 4.399610 -0.915898 45 1 0 5.066617 -0.578681 2.339701 46 1 0 3.241215 -0.494625 -1.549117 47 1 0 7.244438 -0.040028 1.340705 48 1 0 5.438385 0.047768 -2.565194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421388 0.000000 3 F 8.741682 4.687502 0.000000 4 O 4.504044 4.261997 6.303305 0.000000 5 N 4.898851 3.411327 6.056201 2.985465 0.000000 6 N 2.573713 5.378870 8.718839 3.125215 4.935806 7 N 5.809592 4.553714 6.340093 2.861468 1.360910 8 N 6.983598 4.544463 5.838107 4.801936 2.196972 9 N 9.351354 12.924214 15.821650 9.613091 11.417964 10 C 3.771317 2.881550 5.669037 1.411250 2.464727 11 C 2.838060 3.129174 6.375637 2.386093 3.822944 12 C 3.503333 2.907651 6.374211 2.405570 1.448436 13 C 4.961390 2.372286 4.139576 2.421316 2.836027 14 C 3.988726 4.131043 6.376984 2.811654 5.003810 15 C 1.756698 4.174916 7.838293 2.983914 4.312243 16 C 5.203772 1.357832 3.592268 3.735351 3.309323 17 C 6.200625 3.618224 3.614674 2.754739 3.625893 18 C 2.543858 6.284703 9.967961 4.345734 5.722527 19 C 6.524824 2.340805 2.347125 4.869222 4.338497 20 C 7.362140 4.114875 2.357623 4.142827 4.587345 21 C 5.760028 3.420049 5.735724 4.210475 1.346199 22 C 1.711086 6.005728 10.134839 5.035414 5.794018 23 C 7.474352 3.595769 1.343356 4.997500 4.861818 24 C 3.976815 7.671763 11.129368 5.174523 6.762121 25 C 6.933126 5.046474 6.175049 4.066933 2.089387 26 C 4.690503 8.728062 12.415241 6.492520 7.787158 27 C 4.984795 8.151577 11.106417 5.001581 7.033411 28 C 6.065365 10.018003 13.529854 7.446693 8.876456 29 C 6.297747 9.518347 12.334327 6.183689 8.220656 30 C 6.765578 10.382819 13.501985 7.321432 9.079161 31 C 8.184824 11.775458 14.764410 8.558442 10.348289 32 H 2.793446 2.391282 6.094512 3.302241 4.046084 33 H 3.177272 3.893750 7.418922 2.541669 2.078498 34 H 3.152085 2.313965 6.437105 3.353359 2.058496 35 H 4.439607 4.972929 6.911462 2.512446 5.195287 36 H 4.847771 3.936812 5.438822 3.112748 5.126131 37 H 3.966110 4.666850 7.074027 3.836174 5.918720 38 H 5.100646 4.559096 6.335144 0.973963 2.529278 39 H 6.394990 4.494817 4.500899 2.336720 3.886219 40 H 6.944643 2.579237 2.610795 5.840117 5.013276 41 H 8.315314 5.198324 2.598512 4.765781 5.408714 42 H 5.629237 2.979913 5.764946 4.856240 2.131095 43 H 2.444929 6.808363 11.091828 6.065168 6.582693 44 H 7.887502 6.049343 6.604043 4.671149 3.130343 45 H 4.408322 8.658806 12.625977 6.929974 7.893548 46 H 4.924920 7.566897 10.205572 4.159725 6.489874 47 H 6.759970 10.855224 14.510559 8.457233 9.718851 48 H 7.127152 10.026498 12.479065 6.402981 8.635687 6 7 8 9 10 6 N 0.000000 7 N 5.277647 0.000000 8 N 7.116713 2.269781 0.000000 9 N 7.619457 11.131711 13.271232 0.000000 10 C 3.256466 2.981300 4.402435 10.462711 0.000000 11 C 2.489023 4.477483 5.835571 10.055314 1.558463 12 C 3.650275 2.430768 3.608259 10.587524 1.545992 13 C 4.679110 3.327700 4.134629 11.880849 1.529528 14 C 2.975969 5.404866 6.877197 10.039677 2.541182 15 C 1.300618 4.944955 6.486714 8.877579 2.538952 16 C 5.546580 4.133809 4.247697 12.987656 2.567022 17 C 5.484094 3.634867 4.474473 12.254397 2.547968 18 C 1.377643 6.113055 7.896323 6.864017 4.425644 19 C 6.871338 5.021077 4.692200 14.275940 3.859066 20 C 6.819249 4.606604 4.899634 13.599128 3.841053 21 C 6.167297 2.211207 1.324584 12.709787 3.513441 22 C 2.318325 6.444312 7.928828 7.767134 4.746981 23 C 7.395556 5.195140 4.982520 14.529617 4.325691 24 C 2.451819 6.929278 8.876627 5.400141 5.562522 25 C 6.588792 1.328068 1.355367 12.322697 4.068381 26 C 3.742024 7.997483 9.858884 4.835632 6.806892 27 C 2.835012 6.957143 9.077923 4.837158 5.708828 28 C 4.878012 8.937661 10.890658 3.515126 7.932739 29 C 4.219593 8.016126 10.186344 3.515547 7.009092 30 C 5.077755 8.953841 11.049356 2.593075 8.029466 31 C 6.468331 10.125387 12.251204 1.169249 9.354873 32 H 3.324202 4.946536 5.916433 10.937423 2.137925 33 H 3.098094 2.718056 4.224065 9.630552 2.160734 34 H 4.051024 3.308633 3.924537 11.176454 2.202434 35 H 2.747823 5.341139 7.080005 9.264981 2.814503 36 H 4.022322 5.495245 6.755909 11.009225 2.758095 37 H 3.185872 6.415355 7.838477 10.018742 3.494431 38 H 3.843763 2.038270 4.127597 9.885240 1.933340 39 H 5.241635 3.566943 4.842958 11.544292 2.713655 40 H 7.612880 5.830095 5.187783 15.120745 4.720633 41 H 7.551357 5.207133 5.527918 13.997244 4.713009 42 H 6.468343 3.238560 2.155237 13.260323 3.898079 43 H 3.361250 7.264202 8.649386 7.727065 5.754871 44 H 7.318789 2.102240 2.147880 12.585282 4.909433 45 H 4.100661 8.258815 9.952187 5.639036 7.043417 46 H 2.456768 6.343995 8.506492 5.656710 4.987514 47 H 5.844426 9.816875 11.702705 3.495705 8.886982 48 H 4.851552 8.286517 10.518089 3.496183 7.382925 11 12 13 14 15 11 C 0.000000 12 C 2.545560 0.000000 13 C 2.524636 2.527606 0.000000 14 C 1.524827 3.896423 3.051073 0.000000 15 C 1.501186 2.895974 3.861842 2.486959 0.000000 16 C 3.177264 3.076818 1.394915 3.831322 4.500518 17 C 3.557825 3.650120 1.396577 3.588236 4.893426 18 C 3.667345 4.453972 5.894464 4.266054 2.218508 19 C 4.456452 4.380920 2.452130 4.851512 5.839435 20 C 4.737502 4.807883 2.440886 4.651810 6.152869 21 C 4.798454 2.532632 3.406901 5.984613 5.405230 22 C 3.907449 4.478274 6.147111 4.791730 2.435570 23 C 5.076529 5.076493 2.796228 5.169740 6.525935 24 C 4.930962 5.626540 7.046791 5.293795 3.579341 25 C 5.597692 3.471862 4.016550 6.503428 6.179141 26 C 6.159530 6.680849 8.310213 6.607782 4.722145 27 C 5.222692 6.018900 7.123135 5.282842 4.128798 28 C 7.354242 7.855102 9.433393 7.667563 5.971950 29 C 6.586210 7.298433 8.401759 6.554813 5.513145 30 C 7.546531 8.135186 9.483056 7.653039 6.311749 31 C 8.918111 9.472396 10.788451 8.949342 7.718364 32 H 1.096121 2.805347 2.641207 2.152435 2.110208 33 H 2.852335 1.093858 3.456209 4.181738 2.639705 34 H 2.732425 1.090804 2.895722 4.205013 3.045965 35 H 2.160597 4.176851 3.508514 1.090888 2.744620 36 H 2.167870 4.228802 2.675638 1.093027 3.441004 37 H 2.163617 4.700728 4.001803 1.092196 2.729698 38 H 3.221164 2.431019 2.696122 3.764173 3.741122 39 H 3.737118 3.895382 2.130714 3.583374 4.906531 40 H 5.174846 5.056653 3.427919 5.641715 6.490857 41 H 5.616942 5.721430 3.426240 5.350706 7.004912 42 H 4.940544 2.866915 3.709600 6.205872 5.545061 43 H 4.943102 5.330471 7.140691 5.843216 3.496280 44 H 6.457889 4.454996 4.811413 7.232828 7.034610 45 H 6.338326 6.754772 8.536023 6.949145 4.844007 46 H 4.575136 5.511608 6.318983 4.473055 3.727853 47 H 8.292435 8.710349 10.398260 8.662884 6.866858 48 H 7.055611 7.804742 8.689014 6.854530 6.149209 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652122 6.785243 0.000000 19 C 1.384955 2.785479 8.010779 0.000000 20 C 2.757281 1.390997 8.124890 2.426984 0.000000 21 C 3.397633 4.134208 6.913008 4.111821 4.748917 22 C 6.643083 7.238350 1.376664 8.003760 8.516480 23 C 2.366533 2.386157 8.639201 1.387481 1.386680 24 C 7.936696 7.778987 1.464004 9.283504 9.147222 25 C 4.560220 4.134341 7.409017 5.150716 4.765638 26 C 9.121171 9.110243 2.503749 10.487601 10.479953 27 C 8.187737 7.617282 2.481514 9.476108 8.977141 28 C 10.332239 10.122814 3.772778 11.688289 11.501686 29 C 9.514936 8.796830 3.758623 10.786113 10.144716 30 C 10.518558 9.991208 4.270960 11.833533 11.358473 31 C 11.867743 11.216203 5.694775 13.167479 12.572003 32 H 2.770759 3.852823 4.307855 4.000076 4.825957 33 H 4.134133 4.467479 3.686979 5.458151 5.719898 34 H 2.953996 4.202598 4.709239 4.240137 5.205614 35 H 4.548905 3.781155 4.079628 5.566865 4.939556 36 H 3.363071 2.959600 5.333201 4.146305 3.809723 37 H 4.564200 4.592554 4.287313 5.527731 5.546948 38 H 3.975718 2.861341 4.930945 5.024186 4.173205 39 H 3.352056 1.084803 6.559233 3.870234 2.149238 40 H 2.153722 3.868183 8.675584 1.082757 3.412467 41 H 3.840857 2.165498 8.884343 3.401638 1.083675 42 H 3.304065 4.626840 7.146813 3.949606 5.128381 43 H 7.555384 8.270108 2.221048 8.907625 9.536667 44 H 5.441119 4.663579 8.145003 5.906464 5.178483 45 H 9.206522 9.465432 2.733888 10.581656 10.815125 46 H 7.457747 6.695399 2.672491 8.694643 8.034902 47 H 11.246221 11.135840 4.648501 12.613813 12.516036 48 H 9.885160 8.917496 4.628396 11.097624 10.225711 21 22 23 24 25 21 C 0.000000 22 C 6.820590 0.000000 23 C 4.716748 8.826066 0.000000 24 C 8.012685 2.532714 9.798959 0.000000 25 C 2.086786 7.661253 5.219024 8.232206 0.000000 26 C 8.980273 3.012167 11.080175 1.404282 9.262210 27 C 8.353688 3.777698 9.798750 1.403801 8.261292 28 C 10.101818 4.394941 12.196942 2.426213 10.188705 29 C 9.547208 4.954512 11.040534 2.426192 9.284226 30 C 10.368402 5.211810 12.188149 2.807068 10.206555 31 C 11.640734 6.611266 13.462389 4.230893 11.343903 32 H 4.770286 4.221465 4.858529 5.680558 5.927128 33 H 3.262884 3.773335 6.107895 4.754039 3.892913 34 H 2.651194 4.419842 5.193306 6.017304 4.134756 35 H 6.310395 4.894984 5.700062 4.860510 6.502024 36 H 5.953453 5.810023 4.305732 6.361085 6.444347 37 H 6.866946 4.716292 5.936060 5.297770 7.528844 38 H 3.742829 5.586070 5.069822 5.672844 3.230260 39 H 4.620174 7.202920 3.374242 7.385682 4.198540 40 H 4.576430 8.521807 2.162633 10.009692 5.858514 41 H 5.575494 9.382663 2.144435 9.808856 5.264038 42 H 1.081463 6.859157 4.814664 8.355681 3.147946 43 H 7.534125 1.080729 9.793384 2.938761 8.437440 44 H 3.131188 8.505813 5.763093 8.842665 1.080963 45 H 8.997196 2.705067 11.295015 2.163917 9.487631 46 H 7.826651 4.049104 8.918310 2.147357 7.647869 47 H 10.902662 5.052413 13.173965 3.409877 11.040468 48 H 9.977257 5.899818 11.220717 3.410087 9.521516 26 27 28 29 30 26 C 0.000000 27 C 2.414507 0.000000 28 C 1.383471 2.788898 0.000000 29 C 2.788124 1.384680 2.427050 0.000000 30 C 2.413585 2.414037 1.404633 1.403430 0.000000 31 C 3.715023 3.716258 2.451404 2.451445 1.423826 32 H 6.802171 6.136880 8.069444 7.515127 8.390298 33 H 5.739933 5.202653 6.882774 6.440134 7.195516 34 H 6.966671 6.604766 8.228781 7.924149 8.662045 35 H 6.236225 4.591042 7.163798 5.781236 6.977169 36 H 7.688134 6.281499 8.734283 7.519806 8.668843 37 H 6.524911 5.381688 7.588200 6.626276 7.640328 38 H 6.927748 5.473174 7.827495 6.568822 7.678172 39 H 8.745738 7.049755 9.652244 8.139503 9.390132 40 H 11.157081 10.305399 12.404636 11.641537 12.636080 41 H 11.168792 9.505074 12.116761 10.595292 11.863638 42 H 9.265225 8.838586 10.462444 10.085663 10.845915 43 H 2.895958 4.318210 4.229384 5.311078 5.282912 44 H 9.872563 8.739722 10.700559 9.660498 10.610154 45 H 1.085683 3.404028 2.131300 3.873759 3.391650 46 H 3.393565 1.084527 3.873346 2.147062 3.400612 47 H 2.146651 3.873718 1.084832 3.409293 2.158873 48 H 3.873080 2.147929 3.409318 1.084972 2.157434 31 32 33 34 35 31 C 0.000000 32 H 9.785917 0.000000 33 H 8.520951 3.317598 0.000000 34 H 10.037668 2.569018 1.776977 0.000000 35 H 8.210981 3.060570 4.275274 4.710622 0.000000 36 H 9.938438 2.498875 4.737108 4.518089 1.773430 37 H 8.931573 2.488619 4.909476 4.843335 1.770745 38 H 8.864138 4.030502 2.554278 3.491569 3.458352 39 H 10.548500 4.301588 4.499846 4.654452 3.451974 40 H 13.995495 4.535374 6.139116 4.710551 6.451853 41 H 13.014511 5.800582 6.568790 6.208907 5.490268 42 H 12.162450 4.674739 3.658158 2.546093 6.692560 43 H 6.610928 5.158367 4.582500 5.174861 5.960151 44 H 11.664624 6.869194 4.780762 5.186706 7.116279 45 H 4.580652 6.830972 5.827092 6.880765 6.735043 46 H 4.595608 5.570777 4.821387 6.187224 3.668581 47 H 2.673297 8.947637 7.715039 9.019661 8.204359 48 H 2.673149 8.046453 7.004734 8.522435 5.964597 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961358 4.801131 0.000000 39 H 3.100652 4.637045 2.389565 0.000000 40 H 4.964070 6.194986 6.000122 4.952907 0.000000 41 H 4.472014 6.239276 4.726483 2.500948 4.299540 42 H 6.163929 6.979406 4.552689 5.276612 4.176570 43 H 6.856937 5.698700 6.558937 8.254653 9.359612 44 H 7.135481 8.290573 3.752584 4.567540 6.642773 45 H 8.030277 6.812132 7.364090 9.212483 11.164687 46 H 5.407142 4.684035 4.680033 6.076061 9.572715 47 H 9.739514 8.541440 8.813676 10.691408 13.293337 48 H 7.736670 6.979494 6.748984 8.159657 12.007436 41 42 43 44 45 41 H 0.000000 42 H 6.043886 0.000000 43 H 10.421807 7.506753 0.000000 44 H 5.475196 4.164183 9.284040 0.000000 45 H 11.578298 9.168729 2.218194 10.171900 0.000000 46 H 8.513645 8.361845 4.797805 8.102325 4.296750 47 H 13.153910 11.222246 4.673884 11.557285 2.455818 48 H 10.571148 10.593060 6.336354 9.798845 4.958694 46 47 48 46 H 0.000000 47 H 4.958177 0.000000 48 H 2.480758 4.304135 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935727 0.0606681 0.0594686 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6147900248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= 0.000001 0.000005 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1628 1464. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2103 136. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000696 -0.000004433 -0.000001598 2 9 -0.000000585 -0.000003261 -0.000002700 3 9 0.000000030 0.000002312 -0.000003626 4 8 0.000000129 0.000002550 0.000000557 5 7 -0.000001465 -0.000001835 0.000003487 6 7 -0.000000566 -0.000000874 -0.000000194 7 7 -0.000000801 0.000000314 0.000004403 8 7 -0.000000258 -0.000002193 0.000004935 9 7 -0.000000074 0.000003242 0.000004001 10 6 0.000000005 0.000000301 -0.000000044 11 6 0.000000862 -0.000000668 -0.000002419 12 6 0.000000266 -0.000001929 0.000000511 13 6 -0.000000015 0.000000813 -0.000001201 14 6 0.000000374 0.000001911 -0.000004289 15 6 0.000000085 -0.000001097 -0.000003426 16 6 0.000000409 -0.000000946 -0.000002018 17 6 0.000000630 0.000003034 -0.000000701 18 6 0.000000096 -0.000001327 -0.000000702 19 6 -0.000000694 -0.000000369 -0.000003823 20 6 0.000000414 0.000003389 -0.000001843 21 6 0.000000944 -0.000002522 0.000003808 22 6 -0.000000884 -0.000004300 -0.000001134 23 6 0.000001042 0.000001802 -0.000002257 24 6 -0.000000237 -0.000000762 0.000000090 25 6 0.000000575 0.000000659 0.000004886 26 6 -0.000000513 -0.000001952 0.000000341 27 6 0.000000066 0.000001562 0.000001291 28 6 -0.000000757 -0.000001079 0.000001249 29 6 0.000000645 0.000002782 0.000002087 30 6 0.000000106 0.000001402 0.000002331 31 6 0.000001441 0.000002701 0.000002377 32 1 -0.000000460 -0.000002311 -0.000003536 33 1 -0.000000559 -0.000001938 0.000002427 34 1 -0.000000876 -0.000004096 0.000000340 35 1 0.000000419 0.000002948 -0.000003160 36 1 0.000000361 0.000002301 -0.000004757 37 1 0.000000434 0.000001074 -0.000005944 38 1 0.000000320 0.000002155 0.000002148 39 1 0.000000791 0.000004219 -0.000000371 40 1 0.000000004 -0.000001836 -0.000003752 41 1 0.000000875 0.000005309 -0.000001467 42 1 -0.000001117 -0.000004613 0.000002490 43 1 -0.000000765 -0.000005546 -0.000000773 44 1 -0.000000085 0.000001671 0.000006943 45 1 -0.000000694 -0.000003982 0.000000857 46 1 0.000000238 0.000002795 0.000000224 47 1 -0.000000249 -0.000002069 0.000002137 48 1 0.000000792 0.000004691 0.000001817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006943 RMS 0.000002294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001058 RMS 0.000000225 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.68D-10 DEPred=-1.71D-10 R= 9.84D-01 Trust test= 9.84D-01 RLast= 2.39D-04 DXMaxT set to 3.89D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 ITU= 0 Eigenvalues --- 0.00106 0.00253 0.00281 0.00457 0.00527 Eigenvalues --- 0.00716 0.00980 0.01301 0.01464 0.01522 Eigenvalues --- 0.01633 0.01801 0.01878 0.02029 0.02042 Eigenvalues --- 0.02116 0.02125 0.02133 0.02154 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02212 0.02235 Eigenvalues --- 0.02240 0.02258 0.02267 0.02273 0.02347 Eigenvalues --- 0.02455 0.02522 0.02567 0.03080 0.03882 Eigenvalues --- 0.04591 0.04913 0.05055 0.05446 0.05640 Eigenvalues --- 0.05668 0.05890 0.06188 0.06628 0.06995 Eigenvalues --- 0.07472 0.07945 0.08274 0.09308 0.12464 Eigenvalues --- 0.15021 0.15792 0.15953 0.15996 0.16000 Eigenvalues --- 0.16003 0.16007 0.16008 0.16008 0.16033 Eigenvalues --- 0.16049 0.16058 0.16135 0.16441 0.17169 Eigenvalues --- 0.17824 0.19335 0.19774 0.21181 0.22054 Eigenvalues --- 0.22591 0.22977 0.23235 0.23429 0.23857 Eigenvalues --- 0.24272 0.24312 0.24752 0.24972 0.25026 Eigenvalues --- 0.25218 0.25277 0.25726 0.26025 0.27462 Eigenvalues --- 0.28256 0.28575 0.29253 0.30025 0.31028 Eigenvalues --- 0.32324 0.33295 0.33903 0.33953 0.34389 Eigenvalues --- 0.34453 0.34562 0.34586 0.34847 0.35280 Eigenvalues --- 0.35367 0.35382 0.35460 0.35553 0.35623 Eigenvalues --- 0.35683 0.35796 0.35916 0.36306 0.36699 Eigenvalues --- 0.36866 0.40498 0.41471 0.42047 0.42248 Eigenvalues --- 0.43137 0.43850 0.44881 0.45283 0.46012 Eigenvalues --- 0.46708 0.47025 0.47089 0.47265 0.47522 Eigenvalues --- 0.48028 0.48298 0.48683 0.50541 0.51638 Eigenvalues --- 0.52375 0.53031 0.54468 0.55583 0.60240 Eigenvalues --- 0.62802 0.67113 1.22679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.74555151D-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= 1.05919881D-03 Quartic linear search produced a step of 1.48092. Iteration 1 RMS(Cart)= 0.00016654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 0.00000 0.00000 -0.00000 0.00000 3.31968 R2 3.23348 0.00000 -0.00001 0.00000 -0.00000 3.23348 R3 2.56593 -0.00000 -0.00000 -0.00000 -0.00000 2.56593 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.66688 0.00000 -0.00000 0.00000 0.00000 2.66688 R6 1.84052 0.00000 0.00000 -0.00000 0.00000 1.84052 R7 2.57175 0.00000 -0.00001 0.00000 -0.00000 2.57174 R8 2.73715 0.00000 0.00001 -0.00000 0.00000 2.73715 R9 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R10 2.45781 -0.00000 0.00000 -0.00000 0.00000 2.45781 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50968 -0.00000 -0.00000 0.00000 -0.00000 2.50968 R13 2.50310 0.00000 -0.00000 0.00000 0.00000 2.50310 R14 2.56127 0.00000 0.00000 -0.00000 0.00000 2.56127 R15 2.20956 -0.00000 0.00000 -0.00000 0.00000 2.20956 R16 2.94507 0.00000 0.00000 0.00000 0.00001 2.94507 R17 2.92150 -0.00000 -0.00000 -0.00000 -0.00001 2.92150 R18 2.89039 -0.00000 -0.00001 0.00000 -0.00001 2.89038 R19 2.88151 -0.00000 -0.00000 0.00000 -0.00000 2.88150 R20 2.83683 -0.00000 -0.00000 0.00000 -0.00000 2.83683 R21 2.07137 0.00000 -0.00000 0.00000 0.00000 2.07137 R22 2.06709 -0.00000 0.00000 -0.00000 0.00000 2.06709 R23 2.06132 0.00000 -0.00000 0.00000 -0.00000 2.06132 R24 2.63601 -0.00000 -0.00000 0.00000 -0.00000 2.63601 R25 2.63915 -0.00000 0.00000 -0.00000 0.00000 2.63915 R26 2.06148 -0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R28 2.06395 0.00000 0.00000 -0.00000 0.00000 2.06395 R29 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R30 2.62860 0.00000 -0.00000 0.00000 -0.00000 2.62860 R31 2.04998 0.00000 -0.00000 0.00000 0.00000 2.04998 R32 2.60152 -0.00000 0.00000 -0.00000 -0.00000 2.60152 R33 2.76657 -0.00000 -0.00000 -0.00000 -0.00000 2.76657 R34 2.62196 -0.00000 -0.00000 0.00000 -0.00000 2.62196 R35 2.04611 -0.00000 -0.00000 0.00000 -0.00000 2.04611 R36 2.62045 -0.00000 0.00000 -0.00000 0.00000 2.62045 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04367 0.00000 -0.00000 0.00000 -0.00000 2.04367 R39 2.04228 0.00000 -0.00000 0.00000 0.00000 2.04228 R40 2.65371 -0.00000 0.00000 -0.00000 -0.00000 2.65371 R41 2.65280 -0.00000 -0.00000 -0.00000 -0.00000 2.65280 R42 2.04272 0.00000 -0.00000 0.00000 0.00000 2.04272 R43 2.61438 0.00000 0.00000 -0.00000 0.00000 2.61438 R44 2.05164 0.00000 -0.00000 0.00000 -0.00000 2.05164 R45 2.61667 0.00000 0.00000 -0.00000 0.00000 2.61667 R46 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R47 2.65437 -0.00000 -0.00000 0.00000 -0.00000 2.65437 R48 2.05004 0.00000 -0.00000 0.00000 -0.00000 2.05004 R49 2.65210 -0.00000 0.00000 -0.00000 0.00000 2.65210 R50 2.05030 0.00000 -0.00000 0.00000 -0.00000 2.05030 R51 2.69064 0.00000 0.00000 0.00000 0.00000 2.69064 A1 1.55719 -0.00000 -0.00000 0.00000 0.00000 1.55719 A2 1.86516 0.00000 -0.00001 0.00000 -0.00001 1.86515 A3 2.09071 -0.00000 -0.00000 0.00000 0.00000 2.09071 A4 1.91172 0.00000 -0.00000 0.00000 0.00000 1.91172 A5 2.26802 0.00000 0.00001 0.00000 0.00001 2.26803 A6 1.95171 0.00000 -0.00000 0.00000 -0.00000 1.95171 A7 1.77971 0.00000 0.00000 0.00000 0.00000 1.77971 A8 1.78497 0.00000 -0.00001 0.00001 0.00000 1.78497 A9 1.86440 0.00000 -0.00001 0.00001 0.00000 1.86440 A10 1.89863 -0.00000 0.00001 -0.00001 -0.00000 1.89863 A11 1.93349 0.00000 0.00000 -0.00000 -0.00000 1.93349 A12 1.92271 0.00000 -0.00001 0.00000 -0.00000 1.92270 A13 1.91428 -0.00000 -0.00000 0.00000 -0.00000 1.91428 A14 1.92927 -0.00000 0.00001 0.00000 0.00001 1.92928 A15 1.93742 -0.00000 -0.00000 0.00001 0.00000 1.93742 A16 1.95733 -0.00000 -0.00000 0.00000 -0.00000 1.95733 A17 1.84966 0.00000 -0.00000 -0.00000 -0.00000 1.84965 A18 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A19 1.90814 -0.00000 -0.00000 0.00000 0.00000 1.90814 A20 1.87888 -0.00000 0.00000 -0.00000 0.00000 1.87888 A21 1.93298 -0.00000 0.00000 -0.00001 -0.00000 1.93298 A22 1.90041 -0.00000 0.00000 0.00000 0.00001 1.90042 A23 1.87602 0.00000 -0.00001 0.00000 -0.00000 1.87602 A24 1.89648 0.00000 0.00000 -0.00000 -0.00000 1.89648 A25 1.95711 -0.00000 -0.00000 0.00001 0.00000 1.95711 A26 1.89990 -0.00000 0.00000 0.00000 0.00000 1.89990 A27 2.14126 0.00000 -0.00000 0.00000 0.00000 2.14127 A28 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.02952 -0.00000 -0.00000 0.00000 0.00000 2.02952 A30 1.92473 -0.00000 0.00001 -0.00000 0.00000 1.92473 A31 1.93259 -0.00000 0.00000 0.00000 0.00000 1.93260 A32 1.92756 0.00000 -0.00000 0.00000 -0.00000 1.92755 A33 1.89528 0.00000 -0.00000 0.00000 0.00000 1.89528 A34 1.89213 -0.00000 -0.00000 -0.00000 -0.00000 1.89213 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98675 -0.00000 -0.00000 -0.00000 -0.00000 1.98675 A37 2.11154 -0.00000 -0.00000 0.00000 0.00000 2.11154 A38 2.18488 0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07746 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0.00000 1.92821 A58 2.10462 0.00000 -0.00001 0.00000 -0.00000 2.10462 A59 2.25030 -0.00000 0.00000 -0.00000 0.00000 2.25030 A60 2.06838 0.00000 0.00000 -0.00000 0.00000 2.06839 A61 2.08453 -0.00000 -0.00000 0.00000 -0.00000 2.08453 A62 2.13027 0.00000 -0.00000 0.00000 0.00000 2.13027 A63 2.12202 0.00000 0.00000 -0.00000 0.00000 2.12202 A64 2.09124 -0.00000 -0.00000 -0.00000 -0.00000 2.09124 A65 2.06992 -0.00000 -0.00000 0.00000 -0.00000 2.06992 A66 2.01624 -0.00000 0.00000 -0.00001 -0.00000 2.01624 A67 2.11526 0.00000 -0.00000 0.00000 0.00000 2.11527 A68 2.15164 0.00000 -0.00000 0.00000 0.00000 2.15164 A69 2.11164 0.00000 0.00000 -0.00000 0.00000 2.11164 A70 2.09713 -0.00000 0.00000 -0.00000 0.00000 2.09713 A71 2.07442 -0.00000 -0.00000 0.00000 -0.00000 2.07442 A72 2.11069 -0.00000 0.00000 -0.00000 0.00000 2.11069 A73 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07247 A74 2.10002 0.00000 -0.00000 0.00000 -0.00000 2.10002 A75 2.09295 0.00000 -0.00000 0.00000 -0.00000 2.09295 A76 2.10072 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-3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14131 -0.00000 -0.00000 -0.00001 -0.00001 -3.14131 D120 0.00047 -0.00000 -0.00000 -0.00001 -0.00001 0.00046 D121 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00050 D122 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D123 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000628 0.000006 NO RMS Displacement 0.000167 0.000004 NO Predicted change in Energy=-5.168879D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755614 -1.464735 2.590397 2 9 0 -3.558867 -1.028863 1.726972 3 9 0 -6.951995 -0.992337 -1.506916 4 8 0 -0.809141 0.388138 -1.204870 5 7 0 -2.246323 1.997538 0.858481 6 7 0 1.598341 -1.026723 0.198336 7 7 0 -2.025040 2.787004 -0.227727 8 7 0 -3.926112 3.413423 0.842517 9 7 0 8.787159 0.604535 -1.729352 10 6 0 -1.522306 -0.149253 -0.112058 11 6 0 -0.843690 -1.505694 0.246223 12 6 0 -1.418546 0.829757 1.079938 13 6 0 -2.986462 -0.388272 -0.484302 14 6 0 -0.758326 -2.413760 -0.975751 15 6 0 0.514429 -1.315169 0.856773 16 6 0 -3.938936 -0.815267 0.441036 17 6 0 -3.442166 -0.174727 -1.787054 18 6 0 2.686277 -0.898585 1.033726 19 6 0 -5.272702 -1.025072 0.132568 20 6 0 -4.770062 -0.373260 -2.150576 21 6 0 -3.386321 2.376764 1.465804 22 6 0 2.412332 -1.099262 2.367849 23 6 0 -5.664183 -0.796279 -1.178729 24 6 0 3.994204 -0.576532 0.460214 25 6 0 -3.061481 3.616102 -0.181376 26 6 0 5.137456 -0.443490 1.264751 27 6 0 4.122924 -0.394054 -0.925711 28 6 0 6.367826 -0.140330 0.709524 29 6 0 5.349178 -0.090756 -1.492854 30 6 0 6.484961 0.038784 -0.678709 31 6 0 7.749029 0.349686 -1.255558 32 1 0 -1.485148 -1.973667 1.001880 33 1 0 -0.377016 1.148176 1.181673 34 1 0 -1.740515 0.372569 2.016510 35 1 0 -0.113695 -1.967408 -1.734208 36 1 0 -1.748848 -2.572453 -1.409788 37 1 0 -0.344481 -3.386219 -0.700164 38 1 0 -1.061205 1.326460 -1.272850 39 1 0 -2.720341 0.151307 -2.528316 40 1 0 -5.976319 -1.351845 0.887886 41 1 0 -5.112463 -0.205344 -3.164932 42 1 0 -3.766723 1.878466 2.347028 43 1 0 3.085573 -1.062241 3.212451 44 1 0 -3.185049 4.399551 -0.915826 45 1 0 5.066741 -0.578950 2.339626 46 1 0 3.241154 -0.494426 -1.549094 47 1 0 7.244551 -0.040360 1.340571 48 1 0 5.438315 0.047894 -2.565232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421564 0.000000 3 F 8.741759 4.687502 0.000000 4 O 4.503959 4.261992 6.303300 0.000000 5 N 4.898825 3.411180 6.056220 2.985477 0.000000 6 N 2.573714 5.378990 8.718791 3.125187 4.935928 7 N 5.809573 4.553494 6.339923 2.861428 1.360908 8 N 6.983557 4.544341 5.838366 4.802046 2.196970 9 N 9.351354 12.924338 15.821518 9.613058 11.418189 10 C 3.771296 2.881549 5.669033 1.411251 2.464722 11 C 2.838063 3.129244 6.375611 2.386098 3.822940 12 C 3.503305 2.907593 6.374237 2.405566 1.448437 13 C 4.961419 2.372285 4.139576 2.421312 2.836011 14 C 3.988743 4.131063 6.376842 2.811710 5.003808 15 C 1.756699 4.175040 7.838286 2.983868 4.312282 16 C 5.203879 1.357831 3.592268 3.735346 3.309240 17 C 6.200609 3.618224 3.614673 2.754737 3.625966 18 C 2.543858 6.284854 9.967945 4.345678 5.722655 19 C 6.524938 2.340805 2.347126 4.869217 4.338444 20 C 7.362149 4.114874 2.357623 4.142823 4.587414 21 C 5.759986 3.419982 5.736021 4.210580 1.346198 22 C 1.711085 6.005905 10.134883 5.035333 5.794085 23 C 7.474418 3.595768 1.343356 4.997495 4.861832 24 C 3.976814 7.671907 11.129320 5.174477 6.762294 25 C 6.933097 5.046274 6.175019 4.066979 2.089386 26 C 4.690503 8.728249 12.415240 6.492507 7.787416 27 C 4.984792 8.151664 11.106286 5.001502 7.033517 28 C 6.065365 10.018179 13.529824 7.446680 8.876723 29 C 6.297745 9.518434 12.334176 6.183621 8.220789 30 C 6.765578 10.382950 13.501886 7.321395 9.079371 31 C 8.184824 11.775584 14.764292 8.558407 10.348508 32 H 2.793459 2.391385 6.094544 3.302250 4.046037 33 H 3.177209 3.893716 7.418939 2.541648 2.078503 34 H 3.152092 2.313925 6.437160 3.353355 2.058494 35 H 4.439660 4.972911 6.911207 2.512458 5.195280 36 H 4.847768 3.936763 5.438652 3.112900 5.126143 37 H 3.966120 4.666947 7.073949 3.836198 5.918717 38 H 5.100615 4.559034 6.335063 0.973963 2.529312 39 H 6.394925 4.494819 4.500897 2.336725 3.886342 40 H 6.944797 2.579236 2.610797 5.840111 5.013193 41 H 8.315299 5.198323 2.598510 4.765778 5.408817 42 H 5.629188 2.979973 5.765444 4.856371 2.131095 43 H 2.444926 6.808549 11.091892 6.065074 6.582745 44 H 7.887476 6.049116 6.603918 4.671180 3.130342 45 H 4.408324 8.659035 12.626036 6.929986 7.893857 46 H 4.924916 7.566936 10.205390 4.159604 6.489892 47 H 6.759971 10.855426 14.510560 8.457236 9.719162 48 H 7.127149 10.026550 12.478858 6.402895 8.635773 6 7 8 9 10 6 N 0.000000 7 N 5.277777 0.000000 8 N 7.116843 2.269779 0.000000 9 N 7.619454 11.132012 13.271459 0.000000 10 C 3.256492 2.981229 4.402517 10.462739 0.000000 11 C 2.489021 4.477440 5.835632 10.055308 1.558466 12 C 3.650390 2.430769 3.608266 10.587693 1.545989 13 C 4.679106 3.327542 4.134764 11.880823 1.529525 14 C 2.975942 5.404817 6.877284 10.039636 2.541186 15 C 1.300618 4.944984 6.486770 8.877576 2.538954 16 C 5.546626 4.133594 4.247725 12.987684 2.567019 17 C 5.484012 3.634776 4.474781 12.254263 2.547964 18 C 1.377643 6.113210 7.896434 6.864017 4.425663 19 C 6.871359 5.020861 4.692288 14.275926 3.859063 20 C 6.819162 4.606491 4.899982 13.598962 3.841048 21 C 6.167419 2.211205 1.324585 12.709973 3.513540 22 C 2.318325 6.444405 7.928861 7.767136 4.746982 23 C 7.395517 5.194967 4.982762 14.529513 4.325687 24 C 2.451817 6.929497 8.876784 5.400142 5.562549 25 C 6.588926 1.328067 1.355367 12.322988 4.068385 26 C 3.742023 7.997808 9.859124 4.835633 6.806953 27 C 2.835008 6.957282 9.078023 4.837158 5.708817 28 C 4.878011 8.938004 10.890914 3.515126 7.932797 29 C 4.219589 8.016305 10.186473 3.515547 7.009088 30 C 5.077752 8.954117 11.049559 2.593075 8.029494 31 C 6.468328 10.125679 12.251421 1.169249 9.354902 32 H 3.324198 4.946453 5.916455 10.937415 2.137925 33 H 3.098253 2.718115 4.224033 9.630769 2.160730 34 H 4.051140 3.308633 3.924524 11.176637 2.202434 35 H 2.747850 5.341082 7.080069 9.264994 2.814471 36 H 4.022316 5.495210 6.756040 11.009215 2.758138 37 H 3.185763 6.415306 7.838563 10.018592 3.494437 38 H 3.843831 2.038247 4.127697 9.885334 1.933334 39 H 5.241507 3.566938 4.843325 11.544103 2.713655 40 H 7.612927 5.829860 5.187792 15.120768 4.720630 41 H 7.551234 5.207062 5.528340 13.997010 4.713004 42 H 6.468456 3.238558 2.155238 13.260457 3.898225 43 H 3.361251 7.264288 8.649386 7.727072 5.754864 44 H 7.318923 2.102240 2.147881 12.585617 4.909417 45 H 4.100661 8.259195 9.952476 5.639036 7.043504 46 H 2.456763 6.344020 8.506515 5.656711 4.987461 47 H 5.844424 9.817274 11.703008 3.495706 8.887056 48 H 4.851547 8.286636 10.518177 3.496183 7.382898 11 12 13 14 15 11 C 0.000000 12 C 2.545559 0.000000 13 C 2.524632 2.527608 0.000000 14 C 1.524826 3.896428 3.051018 0.000000 15 C 1.501186 2.896015 3.861846 2.486957 0.000000 16 C 3.177293 3.076795 1.394914 3.831286 4.500578 17 C 3.557776 3.650160 1.396578 3.588103 4.893371 18 C 3.667344 4.454085 5.894472 4.266034 2.218508 19 C 4.456463 4.380916 2.452130 4.851435 5.839480 20 C 4.737452 4.807924 2.440886 4.651654 6.152820 21 C 4.798523 2.532639 3.407085 5.984703 5.405288 22 C 3.907450 4.478332 6.147133 4.791726 2.435570 23 C 5.076506 5.076515 2.796228 5.169611 6.525930 24 C 4.930958 5.626683 7.046789 5.293764 3.579340 25 C 5.597698 3.471867 4.016516 6.503445 6.179184 26 C 6.159528 6.681053 8.310251 6.607727 4.722144 27 C 5.222685 6.018989 7.123078 5.282833 4.128794 28 C 7.354239 7.855308 9.433419 7.667508 5.971949 29 C 6.586202 7.298540 8.401701 6.554796 5.513142 30 C 7.546525 8.135349 9.483038 7.653000 6.311746 31 C 8.918105 9.472562 10.788428 8.949302 7.718362 32 H 1.096122 2.805301 2.641241 2.152435 2.110210 33 H 2.852346 1.093858 3.456205 4.181778 2.639754 34 H 2.732413 1.090804 2.895743 4.204991 3.046017 35 H 2.160598 4.176863 3.508379 1.090888 2.744656 36 H 2.167870 4.228815 2.675605 1.093026 3.441001 37 H 2.163616 4.700727 4.001793 1.092196 2.729658 38 H 3.221178 2.431052 2.696057 3.764206 3.741138 39 H 3.737049 3.895441 2.130717 3.583229 4.906436 40 H 5.174870 5.056636 3.427918 5.641654 6.490927 41 H 5.616878 5.721484 3.426240 5.350526 7.004837 42 H 4.940652 2.866923 3.709898 6.206007 5.545127 43 H 4.943103 5.330512 7.140716 5.843218 3.496279 44 H 6.457882 4.455002 4.811331 7.232828 7.034648 45 H 6.338327 6.755014 8.536100 6.949076 4.844008 46 H 4.575126 5.511631 6.318880 4.473076 3.727847 47 H 8.292433 8.710584 10.398308 8.662818 6.866857 48 H 7.055601 7.804814 8.688922 6.854528 6.149204 16 17 18 19 20 16 C 0.000000 17 C 2.370962 0.000000 18 C 6.652193 6.785174 0.000000 19 C 1.384956 2.785480 8.010833 0.000000 20 C 2.757280 1.390997 8.124823 2.426984 0.000000 21 C 3.397734 4.134527 6.913107 4.111988 4.749271 22 C 6.643182 7.238311 1.376664 8.003858 8.516457 23 C 2.366532 2.386157 8.639190 1.387481 1.386681 24 C 7.936755 7.778898 1.464003 9.283538 9.147125 25 C 4.560082 4.134429 7.409156 5.150587 4.765711 26 C 9.121273 9.110196 2.503749 10.487682 10.479900 27 C 8.187736 7.617126 2.481512 9.476072 8.976967 28 C 10.332326 10.122748 3.772778 11.688351 11.501608 29 C 9.514931 8.796666 3.758622 10.786069 10.144527 30 C 10.518596 9.991090 4.270959 11.833537 11.358333 31 C 11.867775 11.216075 5.694774 13.167473 12.571848 32 H 2.770832 3.852824 4.307854 4.000138 4.825965 33 H 4.134118 4.467501 3.687124 5.458148 5.719922 34 H 2.954002 4.202648 4.709372 4.240164 5.205673 35 H 4.548801 3.780902 4.079667 5.566706 4.939274 36 H 3.362996 2.959518 5.333192 4.146179 3.809587 37 H 4.564235 4.592457 4.287213 5.527732 5.546835 38 H 3.975643 2.861284 4.930998 5.024103 4.173137 39 H 3.352058 1.084803 6.559111 3.870235 2.149236 40 H 2.153722 3.868183 8.675672 1.082757 3.412468 41 H 3.840856 2.165497 8.884237 3.401637 1.083675 42 H 3.304340 4.627264 7.146887 3.949980 5.128879 43 H 7.555492 8.270073 2.221050 8.907740 9.536653 44 H 5.440933 4.663601 8.145151 5.906265 5.178475 45 H 9.206667 9.465431 2.733889 10.581787 10.815125 46 H 7.457698 6.695193 2.672487 8.694557 8.034678 47 H 11.246334 11.135799 4.648501 12.613903 12.515984 48 H 9.885117 8.917291 4.628395 11.097535 10.225472 21 22 23 24 25 21 C 0.000000 22 C 6.820617 0.000000 23 C 4.717035 8.826104 0.000000 24 C 8.012822 2.532714 9.798921 0.000000 25 C 2.086787 7.661321 5.218992 8.232406 0.000000 26 C 8.980480 3.012169 11.080183 1.404281 9.262512 27 C 8.353774 3.777696 9.798636 1.403800 8.261420 28 C 10.102034 4.394943 12.196926 2.426213 10.189029 29 C 9.547316 4.954512 11.040406 2.426192 9.284393 30 C 10.368572 5.211811 12.188070 2.807068 10.206816 31 C 11.640913 6.611268 13.462295 4.230894 11.344182 32 H 4.770318 4.221470 4.858562 5.680553 5.927093 33 H 3.262832 3.773388 6.107908 4.754228 3.892931 34 H 2.651179 4.419939 5.193355 6.017462 4.134750 35 H 6.310467 4.895034 5.699826 4.860540 6.502024 36 H 5.953579 5.810014 4.305581 6.361073 6.444394 37 H 6.867036 4.716238 5.935995 5.297642 7.528860 38 H 3.742931 5.586079 5.069743 5.672922 3.230307 39 H 4.620518 7.202825 3.374242 7.385538 4.198727 40 H 4.576528 8.521946 2.162632 10.009762 5.858336 41 H 5.575892 9.382606 2.144435 9.808713 5.264179 42 H 1.081462 6.859156 4.815140 8.355781 3.147946 43 H 7.534118 1.080729 9.793438 2.938764 8.437489 44 H 3.131189 8.505889 5.762975 8.842882 1.080963 45 H 8.997447 2.705071 11.295078 2.163916 9.487987 46 H 7.826670 4.049101 8.918145 2.147357 7.647895 47 H 10.902917 5.052417 13.173978 3.409877 11.040848 48 H 9.977329 5.899817 11.220539 3.410087 9.521629 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383472 2.788898 0.000000 29 C 2.788124 1.384680 2.427050 0.000000 30 C 2.413586 2.414037 1.404633 1.403430 0.000000 31 C 3.715023 3.716259 2.451404 2.451445 1.423827 32 H 6.802164 6.136877 8.069436 7.515123 8.390291 33 H 5.740183 5.202788 6.883027 6.440291 7.195728 34 H 6.966891 6.604869 8.229001 7.924270 8.662221 35 H 6.236238 4.591084 7.163808 5.781267 6.977187 36 H 7.688097 6.281518 8.734249 7.519820 8.668832 37 H 6.524736 5.381602 7.588022 6.626175 7.640183 38 H 6.927881 5.473195 7.827628 6.568859 7.678263 39 H 8.745634 7.049542 9.652120 8.139282 9.389957 40 H 11.157201 10.305397 12.404737 11.641527 12.636122 41 H 11.168690 9.504847 12.116628 10.595042 11.863438 42 H 9.265377 8.838648 10.462602 10.085742 10.846038 43 H 2.895964 4.318212 4.229391 5.311082 5.282918 44 H 9.872895 8.739864 10.700921 9.660686 10.610448 45 H 1.085682 3.404027 2.131301 3.873759 3.391650 46 H 3.393564 1.084527 3.873346 2.147062 3.400612 47 H 2.146651 3.873717 1.084832 3.409293 2.158873 48 H 3.873080 2.147930 3.409318 1.084972 2.157434 31 32 33 34 35 31 C 0.000000 32 H 9.785909 0.000000 33 H 8.521167 3.317558 0.000000 34 H 10.037848 2.568951 1.776978 0.000000 35 H 8.210996 3.060572 4.275344 4.710618 0.000000 36 H 9.938428 2.498845 4.737160 4.518047 1.773430 37 H 8.931425 2.488650 4.909492 4.843317 1.770744 38 H 8.864231 4.030504 2.554326 3.491598 3.458351 39 H 10.548316 4.301569 4.499882 4.654510 3.451690 40 H 13.995526 4.535446 6.139106 4.710566 6.451718 41 H 13.014290 5.800577 6.568824 6.208974 5.489948 42 H 12.162579 4.674820 3.658072 2.546074 6.692672 43 H 6.610935 5.158373 4.582524 5.174947 5.960207 44 H 11.664943 6.869146 4.780794 5.186701 7.116259 45 H 4.580653 6.830963 5.827376 6.881026 6.735047 46 H 4.595609 5.570777 4.821450 6.187264 3.668645 47 H 2.673297 8.947627 7.715319 9.019912 8.204362 48 H 2.673149 8.046449 7.004855 8.522522 5.964634 36 37 38 39 40 36 H 0.000000 37 H 1.771448 0.000000 38 H 3.961456 4.801146 0.000000 39 H 3.100608 4.636910 2.389542 0.000000 40 H 4.963940 6.195012 6.000037 4.952908 0.000000 41 H 4.471872 6.239126 4.726425 2.500946 4.299540 42 H 6.164104 6.979544 4.552807 5.277023 4.176880 43 H 6.856928 5.698658 6.558931 8.254558 9.359774 44 H 7.135512 8.290571 3.752609 4.567676 6.642524 45 H 8.030219 6.811932 7.364257 9.212425 11.164860 46 H 5.407192 4.684008 4.679982 6.075794 9.572662 47 H 9.739466 8.541240 8.813838 10.691309 13.293469 48 H 7.736704 6.979423 6.748981 8.159395 12.007380 41 42 43 44 45 41 H 0.000000 42 H 6.044417 0.000000 43 H 10.421760 7.506709 0.000000 44 H 5.475259 4.164184 9.284102 0.000000 45 H 11.578253 9.168917 2.218202 10.172290 0.000000 46 H 8.513368 8.361861 4.797804 8.102354 4.296749 47 H 13.153804 11.222433 4.673892 11.557712 2.455819 48 H 10.570842 10.593112 6.336357 9.798974 4.958693 46 47 48 46 H 0.000000 47 H 4.958177 0.000000 48 H 2.480759 4.304135 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935655 0.0606671 0.0594688 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6094676246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= -0.000001 0.000013 -0.000016 Rot= 1.000000 0.000003 0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1528 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3362 2958. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001136 -0.000004959 -0.000001981 2 9 -0.000000614 -0.000003317 -0.000002298 3 9 -0.000000124 0.000002314 -0.000003414 4 8 0.000000055 0.000000701 0.000000326 5 7 -0.000000827 -0.000000570 0.000005434 6 7 -0.000000948 -0.000000614 0.000000427 7 7 -0.000000477 0.000001301 0.000004339 8 7 0.000000061 -0.000001948 0.000004744 9 7 -0.000000281 0.000003289 0.000004105 10 6 0.000001469 0.000000061 -0.000000579 11 6 0.000000118 0.000000882 -0.000002792 12 6 0.000000135 -0.000002047 0.000000244 13 6 -0.000001588 -0.000000006 -0.000002245 14 6 0.000000482 0.000001228 -0.000004728 15 6 0.000000058 -0.000000460 -0.000003133 16 6 0.000000514 -0.000001666 -0.000002531 17 6 0.000000751 0.000003246 -0.000000220 18 6 -0.000000073 -0.000001903 -0.000000608 19 6 -0.000000645 -0.000000165 -0.000003528 20 6 -0.000000062 0.000003204 -0.000001536 21 6 0.000000542 -0.000003215 0.000002834 22 6 -0.000000663 -0.000003891 -0.000000785 23 6 0.000001175 0.000001967 -0.000003072 24 6 0.000000171 -0.000000855 0.000000184 25 6 -0.000000081 0.000000490 0.000005269 26 6 0.000000118 -0.000001714 0.000000255 27 6 0.000000264 0.000001630 0.000000088 28 6 -0.000001203 -0.000001173 0.000001349 29 6 0.000000787 0.000002762 0.000002835 30 6 0.000000409 0.000001590 0.000001825 31 6 0.000000995 0.000002392 0.000002534 32 1 -0.000000773 -0.000002338 -0.000003504 33 1 -0.000000159 -0.000002043 0.000002319 34 1 -0.000000499 -0.000003502 0.000000383 35 1 0.000000587 0.000003042 -0.000003026 36 1 0.000000604 0.000002472 -0.000004718 37 1 0.000000310 0.000001098 -0.000005933 38 1 0.000000502 0.000002194 0.000002692 39 1 0.000000793 0.000004166 0.000000119 40 1 -0.000000128 -0.000001906 -0.000003696 41 1 0.000000887 0.000005295 -0.000001547 42 1 -0.000001085 -0.000004817 0.000002334 43 1 -0.000000517 -0.000005353 -0.000000987 44 1 -0.000000062 0.000001643 0.000006989 45 1 -0.000000757 -0.000003945 0.000001031 46 1 0.000000441 0.000002841 0.000000379 47 1 -0.000000241 -0.000002072 0.000002207 48 1 0.000000716 0.000004672 0.000001617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006989 RMS 0.000002322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002390 RMS 0.000000401 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= 7.56D-10 DEPred=-5.17D-10 R=-1.46D+00 Trust test=-1.46D+00 RLast= 7.76D-04 DXMaxT set to 1.94D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 0 0 Eigenvalues --- 0.00108 0.00229 0.00267 0.00478 0.00537 Eigenvalues --- 0.00678 0.00983 0.01305 0.01459 0.01521 Eigenvalues --- 0.01628 0.01801 0.01877 0.02029 0.02042 Eigenvalues --- 0.02115 0.02124 0.02131 0.02156 0.02171 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02236 Eigenvalues --- 0.02240 0.02258 0.02267 0.02273 0.02352 Eigenvalues --- 0.02454 0.02479 0.02578 0.03074 0.03885 Eigenvalues --- 0.04639 0.04937 0.05066 0.05454 0.05639 Eigenvalues --- 0.05669 0.05897 0.06216 0.06636 0.07001 Eigenvalues --- 0.07397 0.07975 0.08257 0.09326 0.12403 Eigenvalues --- 0.15026 0.15780 0.15967 0.15996 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16009 0.16025 Eigenvalues --- 0.16040 0.16056 0.16154 0.16427 0.17194 Eigenvalues --- 0.17836 0.19354 0.19836 0.21010 0.22055 Eigenvalues --- 0.22604 0.22947 0.23426 0.23498 0.23930 Eigenvalues --- 0.24242 0.24313 0.24754 0.24976 0.25017 Eigenvalues --- 0.25222 0.25332 0.25732 0.26044 0.27379 Eigenvalues --- 0.28254 0.28598 0.29338 0.29956 0.30756 Eigenvalues --- 0.32342 0.33315 0.33973 0.34072 0.34370 Eigenvalues --- 0.34393 0.34565 0.34625 0.34833 0.35262 Eigenvalues --- 0.35367 0.35379 0.35462 0.35552 0.35646 Eigenvalues --- 0.35711 0.35787 0.35916 0.36303 0.36636 Eigenvalues --- 0.36976 0.40805 0.41490 0.41996 0.42251 Eigenvalues --- 0.43123 0.43473 0.44917 0.45250 0.46055 Eigenvalues --- 0.46676 0.46959 0.47042 0.47292 0.47465 Eigenvalues --- 0.48051 0.48194 0.48701 0.50381 0.51840 Eigenvalues --- 0.52355 0.53060 0.54497 0.55549 0.59652 Eigenvalues --- 0.62958 0.65922 1.22440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.71693124D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12109 0.87891 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 0.00000 -0.00000 0.00000 0.00000 3.31968 R2 3.23348 0.00000 0.00000 -0.00000 0.00000 3.23348 R3 2.56593 0.00000 0.00000 -0.00000 0.00000 2.56593 R4 2.53857 0.00000 -0.00000 0.00000 0.00000 2.53858 R5 2.66688 -0.00000 -0.00000 0.00000 -0.00000 2.66688 R6 1.84052 -0.00000 -0.00000 0.00000 -0.00000 1.84052 R7 2.57174 0.00000 0.00000 0.00000 0.00000 2.57175 R8 2.73715 0.00000 -0.00000 0.00000 -0.00000 2.73715 R9 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R10 2.45781 -0.00000 -0.00000 -0.00000 -0.00000 2.45781 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50968 -0.00000 0.00000 -0.00000 0.00000 2.50968 R13 2.50310 0.00000 -0.00000 0.00000 -0.00000 2.50310 R14 2.56127 -0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.20956 -0.00000 -0.00000 -0.00000 -0.00000 2.20956 R16 2.94507 -0.00000 -0.00000 0.00000 -0.00000 2.94507 R17 2.92150 0.00000 0.00000 -0.00000 0.00000 2.92150 R18 2.89038 0.00000 0.00001 -0.00000 0.00001 2.89039 R19 2.88150 0.00000 0.00000 -0.00000 0.00000 2.88150 R20 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R21 2.07137 0.00000 -0.00000 0.00000 -0.00000 2.07137 R22 2.06709 0.00000 -0.00000 -0.00000 -0.00000 2.06709 R23 2.06132 -0.00000 0.00000 0.00000 0.00000 2.06132 R24 2.63601 0.00000 0.00000 -0.00000 0.00000 2.63601 R25 2.63915 -0.00000 -0.00000 -0.00000 -0.00000 2.63915 R26 2.06148 -0.00000 -0.00000 -0.00000 -0.00000 2.06148 R27 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R28 2.06395 0.00000 -0.00000 0.00000 0.00000 2.06395 R29 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R30 2.62860 0.00000 0.00000 0.00000 0.00000 2.62860 R31 2.04998 -0.00000 -0.00000 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3.14106 D115 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 D116 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D117 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D118 -3.14058 0.00000 0.00000 -0.00000 0.00000 -3.14058 D119 -3.14131 0.00000 0.00001 0.00000 0.00001 -3.14131 D120 0.00046 0.00000 0.00001 0.00000 0.00001 0.00047 D121 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D122 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D123 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D124 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000640 0.000006 NO RMS Displacement 0.000157 0.000004 NO Predicted change in Energy=-5.897933D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755577 -1.464901 2.590324 2 9 0 -3.558742 -1.029006 1.727005 3 9 0 -6.952125 -0.992197 -1.506612 4 8 0 -0.809198 0.388059 -1.204983 5 7 0 -2.246200 1.997531 0.858410 6 7 0 1.598331 -1.026745 0.198299 7 7 0 -2.024824 2.787050 -0.227744 8 7 0 -3.926024 3.413375 0.842326 9 7 0 8.787163 0.604674 -1.729207 10 6 0 -1.522308 -0.149307 -0.112125 11 6 0 -0.843696 -1.505755 0.246131 12 6 0 -1.418471 0.829716 1.079856 13 6 0 -2.986493 -0.388299 -0.484277 14 6 0 -0.758318 -2.413785 -0.975871 15 6 0 0.514415 -1.315246 0.856704 16 6 0 -3.938905 -0.815334 0.441109 17 6 0 -3.442298 -0.174651 -1.786976 18 6 0 2.686251 -0.898624 1.033711 19 6 0 -5.272700 -1.025086 0.132733 20 6 0 -4.770229 -0.373128 -2.150406 21 6 0 -3.386275 2.376701 1.465624 22 6 0 2.412290 -1.099375 2.367820 23 6 0 -5.664281 -0.796194 -1.178517 24 6 0 3.994181 -0.576522 0.460233 25 6 0 -3.061289 3.616121 -0.181465 26 6 0 5.137383 -0.443314 1.264815 27 6 0 4.122958 -0.394164 -0.925702 28 6 0 6.367759 -0.140121 0.709620 29 6 0 5.349218 -0.090834 -1.492813 30 6 0 6.484952 0.038864 -0.678625 31 6 0 7.749027 0.349798 -1.255441 32 1 0 -1.485161 -1.973754 1.001764 33 1 0 -0.376926 1.148095 1.181564 34 1 0 -1.740435 0.372548 2.016441 35 1 0 -0.113629 -1.967437 -1.734281 36 1 0 -1.748829 -2.572410 -1.409961 37 1 0 -0.344537 -3.386275 -0.700299 38 1 0 -1.061169 1.326408 -1.272908 39 1 0 -2.720524 0.151421 -2.528270 40 1 0 -5.976264 -1.351891 0.888086 41 1 0 -5.112707 -0.205131 -3.164722 42 1 0 -3.766763 1.878352 2.346782 43 1 0 3.085523 -1.062398 3.212430 44 1 0 -3.184796 4.399605 -0.915889 45 1 0 5.066621 -0.578657 2.339702 46 1 0 3.241225 -0.494657 -1.549119 47 1 0 7.244444 -0.040022 1.340702 48 1 0 5.438399 0.047718 -2.565200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421388 0.000000 3 F 8.741681 4.687502 0.000000 4 O 4.504035 4.261997 6.303304 0.000000 5 N 4.898839 3.411327 6.056198 2.985460 0.000000 6 N 2.573713 5.378880 8.718842 3.125230 4.935829 7 N 5.809579 4.553705 6.340071 2.861451 1.360910 8 N 6.983585 4.544480 5.838139 4.801940 2.196971 9 N 9.351356 12.924229 15.821654 9.613109 11.418009 10 C 3.771309 2.881551 5.669036 1.411250 2.464726 11 C 2.838060 3.129178 6.375637 2.386095 3.822947 12 C 3.503321 2.907647 6.374207 2.405570 1.448437 13 C 4.961384 2.372287 4.139576 2.421315 2.836024 14 C 3.988735 4.131044 6.376977 2.811655 5.003807 15 C 1.756700 4.174921 7.838293 2.983915 4.312249 16 C 5.203770 1.357832 3.592269 3.735350 3.309320 17 C 6.200617 3.618224 3.614674 2.754737 3.625892 18 C 2.543859 6.284712 9.967963 4.345741 5.722546 19 C 6.524823 2.340805 2.347126 4.869221 4.338493 20 C 7.362134 4.114874 2.357623 4.142825 4.587343 21 C 5.760016 3.420073 5.735760 4.210483 1.346198 22 C 1.711086 6.005733 10.134840 5.035411 5.794021 23 C 7.474349 3.595768 1.343356 4.997498 4.861815 24 C 3.976816 7.671774 11.129370 5.174535 6.762149 25 C 6.933113 5.046476 6.175048 4.066927 2.089388 26 C 4.690505 8.728072 12.415243 6.492526 7.787181 27 C 4.984794 8.151588 11.106419 5.001602 7.033451 28 C 6.065367 10.018014 13.529856 7.446702 8.876485 29 C 6.297746 9.518359 12.334330 6.183710 8.220700 30 C 6.765580 10.382832 13.501988 7.321449 9.079200 31 C 8.184827 11.775472 14.764414 8.558459 10.348332 32 H 2.793449 2.391289 6.094514 3.302244 4.046089 33 H 3.177249 3.893742 7.418920 2.541676 2.078499 34 H 3.152084 2.313951 6.437091 3.353359 2.058496 35 H 4.439625 4.972923 6.911436 2.512435 5.195275 36 H 4.847773 3.936805 5.438814 3.112764 5.126134 37 H 3.966123 4.666866 7.074034 3.836171 5.918721 38 H 5.100640 4.559093 6.335133 0.973963 2.529273 39 H 6.394981 4.494818 4.500899 2.336719 3.886221 40 H 6.944643 2.579235 2.610797 5.840115 5.013272 41 H 8.315307 5.198324 2.598511 4.765779 5.408713 42 H 5.629229 2.979954 5.765000 4.856255 2.131095 43 H 2.444928 6.808367 11.091828 6.065163 6.582693 44 H 7.887490 6.049342 6.604033 4.671140 3.130345 45 H 4.408326 8.658816 12.625980 6.929976 7.893562 46 H 4.924917 7.566907 10.205574 4.159753 6.489919 47 H 6.759973 10.855236 14.510561 8.457240 9.718876 48 H 7.127150 10.026511 12.479067 6.403006 8.635737 6 7 8 9 10 6 N 0.000000 7 N 5.277669 0.000000 8 N 7.116736 2.269779 0.000000 9 N 7.619457 11.131766 13.271274 0.000000 10 C 3.256477 2.981288 4.402446 10.462726 0.000000 11 C 2.489022 4.477476 5.835584 10.055313 1.558465 12 C 3.650299 2.430769 3.608260 10.587561 1.545990 13 C 4.679117 3.327681 4.134649 11.880860 1.529527 14 C 2.975962 5.404850 6.877208 10.039663 2.541180 15 C 1.300617 4.944956 6.486722 8.877578 2.538953 16 C 5.546587 4.133792 4.247719 12.987667 2.567022 17 C 5.484097 3.634846 4.474500 12.254404 2.547966 18 C 1.377643 6.113075 7.896338 6.864018 4.425651 19 C 6.871344 5.021058 4.692227 14.275948 3.859066 20 C 6.819250 4.606582 4.899667 13.599132 3.841051 21 C 6.167321 2.211206 1.324584 12.709824 3.513457 22 C 2.318325 6.444317 7.928825 7.767137 4.746980 23 C 7.395559 5.195118 4.982551 14.529622 4.325690 24 C 2.451818 6.929311 8.876651 5.400143 5.562532 25 C 6.588815 1.328067 1.355368 12.322749 4.068380 26 C 3.742023 7.997511 9.858899 4.835633 6.806900 27 C 2.835009 6.957189 9.077962 4.837159 5.708843 28 C 4.878011 8.937696 10.890680 3.515126 7.932748 29 C 4.219591 8.016178 10.186387 3.515548 7.009108 30 C 5.077754 8.953888 11.049391 2.593075 8.029480 31 C 6.468330 10.125439 12.251243 1.169249 9.354888 32 H 3.324200 4.946531 5.916451 10.937419 2.137928 33 H 3.098124 2.718067 4.224060 9.630598 2.160736 34 H 4.051051 3.308634 3.924536 11.176497 2.202431 35 H 2.747831 5.341111 7.080000 9.264982 2.814492 36 H 4.022320 5.495236 6.755931 11.009220 2.758101 37 H 3.185843 6.415341 7.838494 10.018696 3.494432 38 H 3.843789 2.038252 4.127595 9.885279 1.933340 39 H 5.241637 3.566926 4.842985 11.544298 2.713654 40 H 7.612885 5.830077 5.187807 15.120753 4.720631 41 H 7.551357 5.207112 5.527951 13.997246 4.713007 42 H 6.468370 3.238560 2.155237 13.260355 3.898103 43 H 3.361250 7.264205 8.649377 7.727070 5.754868 44 H 7.318811 2.102241 2.147881 12.585340 4.909430 45 H 4.100662 8.258834 9.952192 5.639036 7.043421 46 H 2.456764 6.344045 8.506539 5.656712 4.987532 47 H 5.844425 9.816907 11.702721 3.495705 8.886989 48 H 4.851549 8.286576 10.518142 3.496184 7.382943 11 12 13 14 15 11 C 0.000000 12 C 2.545562 0.000000 13 C 2.524636 2.527602 0.000000 14 C 1.524826 3.896423 3.051068 0.000000 15 C 1.501185 2.895981 3.861842 2.486960 0.000000 16 C 3.177266 3.076812 1.394914 3.831319 4.500521 17 C 3.557822 3.650118 1.396577 3.588225 4.893422 18 C 3.667345 4.453990 5.894468 4.266051 2.218508 19 C 4.456454 4.380915 2.452130 4.851508 5.839437 20 C 4.737499 4.807880 2.440886 4.651799 6.152865 21 C 4.798472 2.532634 3.406929 5.984631 5.405242 22 C 3.907449 4.478277 6.147109 4.791733 2.435570 23 C 5.076528 5.076488 2.796228 5.169732 6.525934 24 C 4.930960 5.626565 7.046797 5.293787 3.579340 25 C 5.597694 3.471864 4.016550 6.503424 6.179145 26 C 6.159529 6.680870 8.310217 6.607777 4.722145 27 C 5.222688 6.018935 7.123144 5.282825 4.128794 28 C 7.354240 7.855127 9.433399 7.667555 5.971950 29 C 6.586206 7.298469 8.401769 6.554795 5.513142 30 C 7.546529 8.135219 9.483065 7.653026 6.311748 31 C 8.918110 9.472431 10.788461 8.949328 7.718364 32 H 1.096122 2.805350 2.641209 2.152434 2.110208 33 H 2.852337 1.093858 3.456208 4.181742 2.639710 34 H 2.732427 1.090804 2.895711 4.205012 3.045978 35 H 2.160597 4.176846 3.508494 1.090887 2.744630 36 H 2.167870 4.228804 2.675639 1.093027 3.441003 37 H 2.163618 4.700730 4.001806 1.092196 2.729691 38 H 3.221168 2.431022 2.696115 3.764172 3.741129 39 H 3.737113 3.895383 2.130715 3.583360 4.906525 40 H 5.174847 5.056646 3.427918 5.641712 6.490859 41 H 5.616939 5.721428 3.426240 5.350694 7.004907 42 H 4.940571 2.866918 3.709640 6.205901 5.545078 43 H 4.943102 5.330471 7.140689 5.843221 3.496280 44 H 6.457888 4.454999 4.811407 7.232819 7.034613 45 H 6.338327 6.754786 8.536026 6.949146 4.844009 46 H 4.575131 5.511646 6.318994 4.473032 3.727848 47 H 8.292434 8.710371 10.398265 8.662878 6.866858 48 H 7.055606 7.804782 8.689026 6.854507 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652128 6.785244 0.000000 19 C 1.384956 2.785479 8.010784 0.000000 20 C 2.757281 1.390997 8.124890 2.426984 0.000000 21 C 3.397663 4.134240 6.913023 4.111854 4.748953 22 C 6.643084 7.238346 1.376664 8.003762 8.516477 23 C 2.366533 2.386157 8.639203 1.387481 1.386680 24 C 7.936703 7.778989 1.464004 9.283510 9.147223 25 C 4.560219 4.134342 7.409035 5.150715 4.765639 26 C 9.121178 9.110243 2.503749 10.487607 10.479953 27 C 8.187746 7.617288 2.481513 9.476114 8.977143 28 C 10.332246 10.122816 3.772778 11.688295 11.501687 29 C 9.514945 8.796836 3.758622 10.786120 10.144719 30 C 10.518567 9.991213 4.270961 11.833541 11.358476 31 C 11.867753 11.216209 5.694776 13.167487 12.572007 32 H 2.770763 3.852821 4.307854 4.000080 4.825956 33 H 4.134128 4.467482 3.687000 5.458147 5.719900 34 H 2.953980 4.202588 4.709266 4.240122 5.205602 35 H 4.548890 3.781124 4.079641 5.566847 4.939524 36 H 3.363065 2.959599 5.333201 4.146298 3.809719 37 H 4.564212 4.592550 4.287292 5.527743 5.546946 38 H 3.975711 2.861332 4.930965 5.024176 4.173195 39 H 3.352056 1.084803 6.559232 3.870234 2.149238 40 H 2.153722 3.868183 8.675589 1.082757 3.412467 41 H 3.840857 2.165498 8.884342 3.401637 1.083675 42 H 3.304113 4.626884 7.146828 3.949660 5.128431 43 H 7.555385 8.270103 2.221049 8.907627 9.536663 44 H 5.441113 4.663573 8.145021 5.906456 5.178475 45 H 9.206528 9.465431 2.733889 10.581662 10.815124 46 H 7.457755 6.695407 2.672489 8.694649 8.034906 47 H 11.246229 11.135841 4.648501 12.613819 12.516036 48 H 9.885170 8.917504 4.628395 11.097631 10.225715 21 22 23 24 25 21 C 0.000000 22 C 6.820588 0.000000 23 C 4.716784 8.826065 0.000000 24 C 8.012707 2.532715 9.798961 0.000000 25 C 2.086787 7.661255 5.219023 8.232235 0.000000 26 C 8.980287 3.012170 11.080177 1.404281 9.262233 27 C 8.353724 3.777697 9.798754 1.403800 8.261336 28 C 10.101837 4.394943 12.196945 2.426213 10.188735 29 C 9.547247 4.954512 11.040538 2.426192 9.284276 30 C 10.368434 5.211813 12.188153 2.807069 10.206599 31 C 11.640769 6.611270 13.462394 4.230895 11.343951 32 H 4.770309 4.221466 4.858530 5.680555 5.927134 33 H 3.262874 3.773334 6.107893 4.754072 3.892918 34 H 2.651192 4.419858 5.193292 6.017336 4.134757 35 H 6.310399 4.895001 5.700036 4.860519 6.502004 36 H 5.953479 5.810024 4.305725 6.361082 6.444352 37 H 6.866970 4.716287 5.936066 5.297738 7.528843 38 H 3.742832 5.586075 5.069812 5.672872 3.230250 39 H 4.620204 7.202914 3.374242 7.385683 4.198544 40 H 4.576461 8.521809 2.162633 10.009697 5.858513 41 H 5.575529 9.382659 2.144435 9.808856 5.264039 42 H 1.081463 6.859155 4.814717 8.355701 3.147947 43 H 7.534116 1.080729 9.793382 2.938762 8.437438 44 H 3.131189 8.505816 5.763085 8.842696 1.080963 45 H 8.997200 2.705071 11.295018 2.163916 9.487643 46 H 7.826694 4.049103 8.918313 2.147357 7.647919 47 H 10.902676 5.052416 13.173968 3.409877 11.040494 48 H 9.977303 5.899818 11.220721 3.410086 9.521575 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788123 1.384680 2.427048 0.000000 30 C 2.413586 2.414038 1.404632 1.403430 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423827 32 H 6.802171 6.136874 8.069443 7.515121 8.390295 33 H 5.739957 5.202699 6.882804 6.440183 7.195559 34 H 6.966703 6.604803 8.228816 7.924189 8.662085 35 H 6.236237 4.591041 7.163806 5.781233 6.977172 36 H 7.688133 6.281492 8.734280 7.519798 8.668838 37 H 6.524886 5.381639 7.588168 6.626225 7.640286 38 H 6.927770 5.473215 7.827521 6.568866 7.678208 39 H 8.745736 7.049761 9.652244 8.139509 9.390136 40 H 11.157087 10.305404 12.404642 11.641542 12.636087 41 H 11.168790 9.505075 12.116759 10.595293 11.863639 42 H 9.265236 8.838619 10.462460 10.085698 10.845943 43 H 2.895962 4.318211 4.229388 5.311079 5.282916 44 H 9.872588 8.739770 10.700593 9.660553 10.610202 45 H 1.085683 3.404027 2.131301 3.873758 3.391651 46 H 3.393563 1.084527 3.873346 2.147062 3.400613 47 H 2.146651 3.873717 1.084832 3.409291 2.158872 48 H 3.873079 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785914 0.000000 33 H 8.520996 3.317597 0.000000 34 H 10.037710 2.569020 1.776978 0.000000 35 H 8.210983 3.060569 4.275279 4.710620 0.000000 36 H 9.938433 2.498865 4.737116 4.518083 1.773430 37 H 8.931529 2.488626 4.909477 4.843341 1.770745 38 H 8.864176 4.030505 2.554293 3.491571 3.458340 39 H 10.548505 4.301585 4.499853 4.654446 3.451938 40 H 13.995502 4.535377 6.139109 4.710534 6.451837 41 H 13.014512 5.800580 6.568793 6.208895 5.490234 42 H 12.162480 4.674773 3.658143 2.546091 6.692575 43 H 6.610933 5.158368 4.582493 5.174874 5.960170 44 H 11.664678 6.869196 4.780770 5.186707 7.116253 45 H 4.580654 6.830975 5.827105 6.880791 6.735060 46 H 4.595610 5.570769 4.821440 6.187261 3.668572 47 H 2.673298 8.947636 7.715064 9.019694 8.204370 48 H 2.673149 8.046445 7.004789 8.522476 5.964587 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961369 4.801127 0.000000 39 H 3.100655 4.637033 2.389559 0.000000 40 H 4.964060 6.195001 6.000113 4.952907 0.000000 41 H 4.472010 6.239271 4.726472 2.500948 4.299540 42 H 6.163965 6.979443 4.552696 5.276651 4.176621 43 H 6.856938 5.698699 6.558940 8.254646 9.359614 44 H 7.135482 8.290565 3.752572 4.567537 6.642766 45 H 8.030279 6.812118 7.364104 9.212480 11.164694 46 H 5.407131 4.683977 4.680082 6.076069 9.572719 47 H 9.739512 8.541412 8.813698 10.691407 13.293344 48 H 7.736660 6.979435 6.749033 8.159666 12.007441 41 42 43 44 45 41 H 0.000000 42 H 6.043935 0.000000 43 H 10.421802 7.506742 0.000000 44 H 5.475188 4.164184 9.284040 0.000000 45 H 11.578295 9.168730 2.218199 10.171915 0.000000 46 H 8.513647 8.361886 4.797804 8.102378 4.296749 47 H 13.153908 11.222256 4.673889 11.557315 2.455818 48 H 10.571150 10.593102 6.336355 9.798910 4.958692 46 47 48 46 H 0.000000 47 H 4.958177 0.000000 48 H 2.480759 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935725 0.0606679 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6136830741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= 0.000002 -0.000014 0.000016 Rot= 1.000000 -0.000003 -0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 501. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2631 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 501. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2266 2152. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 5 cycles NFock= 5 Conv=0.67D-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 -0.000000934 -0.000004349 -0.000001872 2 9 -0.000000637 -0.000003253 -0.000002658 3 9 0.000000318 0.000002309 -0.000003481 4 8 0.000000417 0.000001899 0.000000792 5 7 -0.000000586 -0.000001377 0.000003250 6 7 -0.000000425 -0.000000339 -0.000000547 7 7 -0.000000384 0.000000137 0.000004280 8 7 -0.000000252 -0.000001513 0.000005187 9 7 0.000000239 0.000003362 0.000003799 10 6 0.000000273 0.000000271 -0.000000337 11 6 0.000000179 -0.000000393 -0.000002586 12 6 -0.000000021 -0.000001806 0.000001155 13 6 -0.000000374 0.000000542 -0.000001496 14 6 0.000000348 0.000001553 -0.000004473 15 6 0.000000011 -0.000001509 -0.000002621 16 6 0.000000020 -0.000001052 -0.000002169 17 6 0.000000539 0.000002977 -0.000000920 18 6 -0.000000172 -0.000001683 -0.000000743 19 6 -0.000000103 -0.000000400 -0.000003233 20 6 0.000000442 0.000003480 -0.000001783 21 6 -0.000000105 -0.000003054 0.000003314 22 6 -0.000000536 -0.000004200 -0.000001094 23 6 0.000000541 0.000001830 -0.000002761 24 6 -0.000000053 -0.000000710 0.000000346 25 6 0.000000077 0.000000236 0.000005610 26 6 -0.000000304 -0.000001990 0.000000689 27 6 0.000000267 0.000001739 0.000000515 28 6 -0.000000492 -0.000001080 0.000001774 29 6 0.000000416 0.000002767 0.000001877 30 6 0.000000182 0.000001489 0.000001935 31 6 0.000000606 0.000002401 0.000002892 32 1 -0.000000246 -0.000001916 -0.000003647 33 1 -0.000000398 -0.000002052 0.000002266 34 1 -0.000000586 -0.000003693 0.000000282 35 1 0.000000529 0.000003004 -0.000003201 36 1 0.000000503 0.000002364 -0.000004750 37 1 0.000000332 0.000001184 -0.000005847 38 1 0.000000374 0.000002185 0.000002274 39 1 0.000000731 0.000004243 -0.000000221 40 1 -0.000000173 -0.000001853 -0.000003779 41 1 0.000000872 0.000005298 -0.000001588 42 1 -0.000000902 -0.000004487 0.000002400 43 1 -0.000000733 -0.000005518 -0.000000799 44 1 0.000000015 0.000001497 0.000007024 45 1 -0.000000674 -0.000003951 0.000000723 46 1 0.000000465 0.000002822 0.000000282 47 1 -0.000000316 -0.000002085 0.000002194 48 1 0.000000710 0.000004678 0.000001746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007024 RMS 0.000002267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000691 RMS 0.000000103 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 DE= -7.49D-10 DEPred=-5.90D-10 R= 1.27D+00 Trust test= 1.27D+00 RLast= 6.88D-04 DXMaxT set to 1.94D-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 0 Eigenvalues --- 0.00109 0.00209 0.00285 0.00478 0.00528 Eigenvalues --- 0.00643 0.00987 0.01309 0.01491 0.01533 Eigenvalues --- 0.01654 0.01801 0.01877 0.02029 0.02042 Eigenvalues --- 0.02116 0.02124 0.02133 0.02153 0.02171 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02236 Eigenvalues --- 0.02238 0.02258 0.02267 0.02273 0.02357 Eigenvalues --- 0.02454 0.02458 0.02614 0.03129 0.03873 Eigenvalues --- 0.04706 0.04934 0.05087 0.05459 0.05639 Eigenvalues --- 0.05671 0.05900 0.06227 0.06645 0.07005 Eigenvalues --- 0.07448 0.07998 0.08274 0.09316 0.12292 Eigenvalues --- 0.14954 0.15742 0.15951 0.15991 0.15996 Eigenvalues --- 0.16000 0.16005 0.16008 0.16009 0.16023 Eigenvalues --- 0.16039 0.16058 0.16161 0.16499 0.17166 Eigenvalues --- 0.17882 0.19331 0.20024 0.21280 0.22068 Eigenvalues --- 0.22604 0.22945 0.23449 0.23611 0.23954 Eigenvalues --- 0.24186 0.24363 0.24761 0.24970 0.24989 Eigenvalues --- 0.25224 0.25301 0.25815 0.26057 0.27374 Eigenvalues --- 0.28331 0.28517 0.29511 0.29813 0.30608 Eigenvalues --- 0.32329 0.33347 0.34008 0.34100 0.34253 Eigenvalues --- 0.34412 0.34552 0.34651 0.34862 0.35256 Eigenvalues --- 0.35368 0.35380 0.35462 0.35549 0.35651 Eigenvalues --- 0.35751 0.35815 0.35921 0.36227 0.36535 Eigenvalues --- 0.36977 0.40997 0.41500 0.42006 0.42268 Eigenvalues --- 0.43120 0.43470 0.44959 0.45227 0.46127 Eigenvalues --- 0.46658 0.46933 0.47042 0.47321 0.47552 Eigenvalues --- 0.48004 0.48298 0.48752 0.50490 0.51699 Eigenvalues --- 0.52369 0.53105 0.54540 0.55463 0.58978 Eigenvalues --- 0.62968 0.64833 1.22313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.01996419D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97871 0.02129 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 0.00000 -0.00000 0.00000 0.00000 3.31968 R2 3.23348 0.00000 -0.00000 0.00000 0.00000 3.23348 R3 2.56593 -0.00000 -0.00000 -0.00000 -0.00000 2.56593 R4 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R5 2.66688 -0.00000 0.00000 -0.00000 -0.00000 2.66688 R6 1.84052 0.00000 0.00000 0.00000 0.00000 1.84052 R7 2.57175 0.00000 -0.00000 0.00000 0.00000 2.57175 R8 2.73715 -0.00000 0.00000 0.00000 0.00000 2.73715 R9 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54394 R10 2.45781 -0.00000 0.00000 -0.00000 -0.00000 2.45781 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50968 -0.00000 -0.00000 -0.00000 -0.00000 2.50968 R13 2.50310 0.00000 0.00000 -0.00000 -0.00000 2.50310 R14 2.56127 0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.20956 -0.00000 0.00000 -0.00000 -0.00000 2.20956 R16 2.94507 -0.00000 0.00000 -0.00000 -0.00000 2.94507 R17 2.92150 -0.00000 -0.00000 -0.00000 -0.00000 2.92150 R18 2.89039 0.00000 -0.00000 0.00000 0.00000 2.89039 R19 2.88150 0.00000 -0.00000 0.00000 0.00000 2.88150 R20 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R21 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 R22 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 R23 2.06132 -0.00000 -0.00000 -0.00000 -0.00000 2.06132 R24 2.63601 0.00000 -0.00000 0.00000 0.00000 2.63601 R25 2.63915 -0.00000 0.00000 -0.00000 -0.00000 2.63915 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R28 2.06395 -0.00000 -0.00000 -0.00000 -0.00000 2.06395 R29 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R30 2.62860 0.00000 -0.00000 0.00000 0.00000 2.62860 R31 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R32 2.60152 -0.00000 -0.00000 -0.00000 -0.00000 2.60152 R33 2.76657 -0.00000 -0.00000 -0.00000 -0.00000 2.76657 R34 2.62196 -0.00000 -0.00000 -0.00000 -0.00000 2.62196 R35 2.04611 0.00000 -0.00000 0.00000 0.00000 2.04611 R36 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04367 0.00000 -0.00000 0.00000 0.00000 2.04367 R39 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R40 2.65371 -0.00000 0.00000 -0.00000 -0.00000 2.65371 R41 2.65280 0.00000 -0.00000 -0.00000 -0.00000 2.65280 R42 2.04272 0.00000 -0.00000 0.00000 0.00000 2.04272 R43 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R44 2.05164 0.00000 -0.00000 0.00000 0.00000 2.05164 R45 2.61667 -0.00000 -0.00000 -0.00000 -0.00000 2.61667 R46 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R47 2.65437 0.00000 0.00000 -0.00000 -0.00000 2.65437 R48 2.05004 0.00000 -0.00000 0.00000 0.00000 2.05004 R49 2.65210 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 1.84966 A18 1.92930 0.00000 -0.00000 0.00000 0.00000 1.92930 A19 1.90814 -0.00000 0.00000 0.00000 0.00000 1.90814 A20 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A21 1.93298 0.00000 -0.00000 0.00000 0.00000 1.93298 A22 1.90041 -0.00000 0.00000 0.00000 0.00000 1.90041 A23 1.87602 -0.00000 -0.00000 -0.00000 -0.00000 1.87602 A24 1.89648 0.00000 -0.00000 0.00000 0.00000 1.89649 A25 1.95711 -0.00000 0.00000 -0.00000 -0.00000 1.95711 A26 1.89990 -0.00000 0.00000 -0.00000 -0.00000 1.89990 A27 2.14127 0.00000 0.00000 0.00000 0.00000 2.14127 A28 2.11237 -0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.02952 -0.00000 0.00000 -0.00000 -0.00000 2.02952 A30 1.92473 -0.00000 0.00000 -0.00000 -0.00000 1.92473 A31 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A32 1.92756 0.00000 -0.00000 0.00000 0.00000 1.92756 A33 1.89528 0.00000 0.00000 0.00000 0.00000 1.89528 A34 1.89213 0.00000 -0.00000 -0.00000 -0.00000 1.89213 A35 1.89052 -0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98675 -0.00000 0.00000 -0.00000 -0.00000 1.98675 A37 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A38 2.18488 0.00000 -0.00000 0.00000 0.00000 2.18488 A39 2.07747 0.00000 -0.00000 0.00000 0.00000 2.07747 A40 2.04504 -0.00000 0.00000 -0.00000 -0.00000 2.04504 A41 2.16061 -0.00000 0.00000 -0.00000 -0.00000 2.16061 A42 2.13348 0.00000 -0.00000 0.00000 0.00000 2.13348 A43 2.05583 -0.00000 0.00000 -0.00000 -0.00000 2.05583 A44 2.09386 0.00000 -0.00000 0.00000 0.00000 2.09386 A45 2.00088 -0.00000 0.00000 -0.00000 -0.00000 2.00088 A46 2.08109 0.00000 -0.00000 0.00000 0.00000 2.08109 A47 2.20121 0.00000 -0.00000 0.00000 0.00000 2.20121 A48 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 A49 2.11316 -0.00000 0.00000 -0.00000 -0.00000 2.11316 A50 2.12433 0.00000 -0.00000 0.00000 0.00000 2.12433 A51 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A52 2.12250 0.00000 -0.00000 0.00000 0.00000 2.12250 A53 2.09388 0.00000 -0.00000 -0.00000 -0.00000 2.09388 A54 1.93187 -0.00000 -0.00000 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2.07247 0.00000 -0.00000 0.00000 0.00000 2.07247 A74 2.10002 0.00000 -0.00000 0.00000 0.00000 2.10002 A75 2.09295 0.00000 -0.00000 0.00000 0.00000 2.09295 A76 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A77 2.08951 -0.00000 0.00000 -0.00000 -0.00000 2.08951 A78 2.09360 0.00000 -0.00000 0.00000 0.00000 2.09360 A79 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A80 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A81 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A82 2.09704 0.00000 -0.00000 0.00000 0.00000 2.09704 A83 2.09857 0.00000 -0.00000 0.00000 0.00000 2.09857 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14210 -0.00000 0.00000 -0.00000 -0.00000 3.14210 D1 0.00782 -0.00000 -0.00000 -0.00000 -0.00000 0.00781 D2 -3.12794 -0.00000 -0.00000 -0.00000 -0.00000 -3.12794 D3 -0.00658 0.00000 0.00000 0.00000 0.00000 -0.00658 D4 -3.13725 0.00000 -0.00000 0.00000 0.00000 -3.13725 D5 -2.87331 0.00000 -0.00000 0.00000 0.00000 -2.87331 D6 -0.79822 -0.00000 -0.00000 0.00000 0.00000 -0.79822 D7 1.32580 0.00000 -0.00000 0.00000 0.00000 1.32580 D8 3.00382 0.00000 0.00000 0.00000 0.00000 3.00382 D9 0.01649 0.00000 -0.00000 0.00001 0.00001 0.01650 D10 -1.03679 -0.00000 0.00000 -0.00000 -0.00000 -1.03679 D11 1.04752 0.00000 0.00000 -0.00000 0.00000 1.04752 D12 3.10300 0.00000 0.00000 -0.00000 0.00000 3.10300 D13 1.91476 -0.00000 0.00000 -0.00001 -0.00000 1.91476 D14 -2.28411 0.00000 0.00000 -0.00000 0.00000 -2.28411 D15 -0.22863 0.00000 0.00000 -0.00000 0.00000 -0.22863 D16 -0.02335 -0.00000 0.00000 -0.00001 -0.00001 -0.02336 D17 3.12756 -0.00000 0.00000 -0.00001 -0.00001 3.12756 D18 -2.99011 -0.00000 -0.00000 -0.00000 -0.00001 -2.99011 D19 0.16081 -0.00000 -0.00000 -0.00000 -0.00000 0.16080 D20 -0.00666 0.00000 0.00000 0.00000 0.00000 -0.00666 D21 3.12881 0.00000 0.00000 0.00000 0.00000 3.12882 D22 0.00143 -0.00000 -0.00000 -0.00000 -0.00000 0.00143 D23 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D24 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -2.96136 D43 1.23515 -0.00000 0.00000 -0.00000 -0.00000 1.23514 D44 -0.86577 -0.00000 0.00000 -0.00000 -0.00000 -0.86577 D45 -0.84292 0.00000 0.00000 0.00000 0.00000 -0.84292 D46 -2.92960 -0.00000 0.00000 -0.00000 -0.00000 -2.92960 D47 1.25267 -0.00000 0.00000 -0.00000 -0.00000 1.25267 D48 -3.05159 -0.00000 0.00000 -0.00000 0.00000 -3.05159 D49 0.08049 -0.00000 0.00000 -0.00000 -0.00000 0.08049 D50 1.17777 0.00000 0.00000 0.00000 0.00000 1.17777 D51 -1.97334 -0.00000 0.00000 -0.00000 0.00000 -1.97334 D52 -0.94566 -0.00000 0.00000 0.00000 0.00000 -0.94566 D53 2.18642 -0.00000 0.00000 -0.00000 0.00000 2.18642 D54 1.11832 -0.00000 -0.00000 -0.00000 -0.00000 1.11831 D55 -0.97984 -0.00000 -0.00000 -0.00000 -0.00000 -0.97985 D56 -3.07388 -0.00000 -0.00000 -0.00000 -0.00000 -3.07389 D57 -1.06521 0.00000 -0.00000 -0.00000 -0.00000 -1.06521 D58 3.11982 0.00000 -0.00000 -0.00000 -0.00000 3.11982 D59 1.02577 0.00000 -0.00000 -0.00000 -0.00000 1.02577 D60 -3.13050 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00682 D79 0.00383 0.00000 0.00000 0.00000 0.00000 0.00383 D80 -3.13542 0.00000 -0.00000 0.00000 0.00000 -3.13542 D81 0.00123 0.00000 -0.00000 0.00000 0.00000 0.00123 D82 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D83 3.13636 0.00000 -0.00000 0.00000 0.00000 3.13636 D84 -0.00541 -0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D85 0.00448 -0.00000 -0.00000 -0.00000 -0.00000 0.00448 D86 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D87 -3.13377 -0.00000 -0.00000 -0.00000 -0.00000 -3.13377 D88 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D89 -3.13407 0.00000 0.00000 -0.00000 -0.00000 -3.13407 D90 0.00723 0.00000 0.00000 -0.00000 -0.00000 0.00723 D91 0.00404 -0.00000 0.00000 -0.00000 -0.00000 0.00404 D92 -3.13784 -0.00000 0.00000 -0.00000 -0.00000 -3.13784 D93 3.14103 0.00000 -0.00000 0.00000 0.00000 3.14103 D94 -0.00164 0.00000 0.00000 -0.00000 0.00000 -0.00164 D95 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D96 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D97 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D98 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D99 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 D100 3.14099 -0.00000 -0.00000 0.00000 0.00000 3.14099 D101 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D102 -0.00068 -0.00000 0.00000 -0.00000 0.00000 -0.00068 D103 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.13995 0.00000 -0.00000 0.00000 0.00000 -3.13995 D106 0.00226 0.00000 -0.00000 0.00000 0.00000 0.00226 D107 0.00135 0.00000 -0.00000 0.00000 0.00000 0.00135 D108 -3.13962 0.00000 -0.00000 0.00000 0.00000 -3.13962 D109 -0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00006 D110 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D111 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 D112 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D113 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D114 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D115 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D117 0.00083 0.00000 -0.00000 0.00000 0.00000 0.00083 D118 -3.14058 0.00000 -0.00000 0.00000 0.00000 -3.14058 D119 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D120 0.00047 0.00000 -0.00000 0.00000 0.00000 0.00047 D121 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D122 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D123 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D124 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.106650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755579 -1.464868 2.590331 2 9 0 -3.558754 -1.029013 1.726999 3 9 0 -6.952116 -0.992203 -1.506639 4 8 0 -0.809194 0.388069 -1.204969 5 7 0 -2.246215 1.997530 0.858423 6 7 0 1.598333 -1.026740 0.198301 7 7 0 -2.024837 2.787054 -0.227727 8 7 0 -3.926042 3.413369 0.842341 9 7 0 8.787169 0.604642 -1.729225 10 6 0 -1.522309 -0.149302 -0.112117 11 6 0 -0.843693 -1.505748 0.246137 12 6 0 -1.418481 0.829717 1.079868 13 6 0 -2.986492 -0.388299 -0.484278 14 6 0 -0.758314 -2.413776 -0.975866 15 6 0 0.514418 -1.315235 0.856709 16 6 0 -3.938908 -0.815339 0.441101 17 6 0 -3.442290 -0.174648 -1.786979 18 6 0 2.686255 -0.898614 1.033711 19 6 0 -5.272701 -1.025093 0.132716 20 6 0 -4.770217 -0.373128 -2.150418 21 6 0 -3.386295 2.376690 1.465633 22 6 0 2.412294 -1.099351 2.367823 23 6 0 -5.664274 -0.796198 -1.178535 24 6 0 3.994185 -0.576521 0.460229 25 6 0 -3.061304 3.616124 -0.181445 26 6 0 5.137387 -0.443307 1.264810 27 6 0 4.122962 -0.394178 -0.925708 28 6 0 6.367764 -0.140123 0.709611 29 6 0 5.349224 -0.090857 -1.492822 30 6 0 6.484958 0.038847 -0.678635 31 6 0 7.749034 0.349772 -1.255455 32 1 0 -1.485156 -1.973750 1.001771 33 1 0 -0.376938 1.148100 1.181584 34 1 0 -1.740449 0.372544 2.016448 35 1 0 -0.113631 -1.967423 -1.734278 36 1 0 -1.748826 -2.572406 -1.409952 37 1 0 -0.344526 -3.386264 -0.700297 38 1 0 -1.061167 1.326419 -1.272891 39 1 0 -2.720511 0.151427 -2.528268 40 1 0 -5.976269 -1.351902 0.888064 41 1 0 -5.112690 -0.205128 -3.164736 42 1 0 -3.766787 1.878333 2.346784 43 1 0 3.085527 -1.062366 3.212431 44 1 0 -3.184810 4.399613 -0.915865 45 1 0 5.066625 -0.578638 2.339698 46 1 0 3.241230 -0.494676 -1.549124 47 1 0 7.244449 -0.040019 1.340692 48 1 0 5.438405 0.047683 -2.565210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421401 0.000000 3 F 8.741690 4.687502 0.000000 4 O 4.504020 4.261999 6.303305 0.000000 5 N 4.898824 3.411326 6.056197 2.985461 0.000000 6 N 2.573713 5.378892 8.718842 3.125227 4.935841 7 N 5.809562 4.553704 6.340069 2.861454 1.360910 8 N 6.983570 4.544478 5.838142 4.801944 2.196970 9 N 9.351357 12.924246 15.821649 9.613113 11.418040 10 C 3.771301 2.881553 5.669037 1.411250 2.464726 11 C 2.838060 3.129183 6.375640 2.386094 3.822947 12 C 3.503307 2.907649 6.374208 2.405569 1.448437 13 C 4.961383 2.372287 4.139577 2.421316 2.836025 14 C 3.988742 4.131042 6.376972 2.811657 5.003807 15 C 1.756700 4.174932 7.838296 2.983908 4.312251 16 C 5.203776 1.357831 3.592269 3.735351 3.309320 17 C 6.200614 3.618224 3.614674 2.754738 3.625893 18 C 2.543859 6.284727 9.967965 4.345734 5.722555 19 C 6.524833 2.340805 2.347126 4.869222 4.338492 20 C 7.362135 4.114874 2.357623 4.142825 4.587344 21 C 5.760003 3.420068 5.735758 4.210484 1.346198 22 C 1.711086 6.005748 10.134846 5.035399 5.794020 23 C 7.474356 3.595768 1.343356 4.997499 4.861815 24 C 3.976816 7.671789 11.129370 5.174531 6.762167 25 C 6.933096 5.046476 6.175050 4.066932 2.089388 26 C 4.690505 8.728089 12.415245 6.492520 7.787196 27 C 4.984794 8.151603 11.106416 5.001606 7.033478 28 C 6.065367 10.018032 13.529856 7.446699 8.876505 29 C 6.297747 9.518374 12.334325 6.183715 8.220730 30 C 6.765581 10.382849 13.501985 7.321450 9.079228 31 C 8.184827 11.775489 14.764410 8.558462 10.348362 32 H 2.793453 2.391295 6.094522 3.302244 4.046087 33 H 3.177227 3.893745 7.418922 2.541678 2.078499 34 H 3.152076 2.313952 6.437091 3.353357 2.058495 35 H 4.439632 4.972919 6.911422 2.512433 5.195273 36 H 4.847778 3.936797 5.438807 3.112771 5.126133 37 H 3.966135 4.666868 7.074034 3.836170 5.918722 38 H 5.100621 4.559094 6.335134 0.973963 2.529274 39 H 6.394972 4.494818 4.500899 2.336719 3.886222 40 H 6.944656 2.579234 2.610797 5.840116 5.013270 41 H 8.315307 5.198324 2.598511 4.765779 5.408714 42 H 5.629219 2.979945 5.764995 4.856253 2.131095 43 H 2.444929 6.808385 11.091836 6.065150 6.582690 44 H 7.887472 6.049342 6.604036 4.671147 3.130345 45 H 4.408325 8.658833 12.625984 6.929966 7.893570 46 H 4.924918 7.566920 10.205569 4.159761 6.489948 47 H 6.759972 10.855254 14.510562 8.457235 9.718894 48 H 7.127151 10.026525 12.479060 6.403016 8.635772 6 7 8 9 10 6 N 0.000000 7 N 5.277679 0.000000 8 N 7.116747 2.269779 0.000000 9 N 7.619457 11.131797 13.271310 0.000000 10 C 3.256481 2.981289 4.402448 10.462734 0.000000 11 C 2.489022 4.477477 5.835585 10.055312 1.558465 12 C 3.650310 2.430769 3.608260 10.587585 1.545990 13 C 4.679118 3.327682 4.134653 11.880864 1.529528 14 C 2.975958 5.404852 6.877209 10.039654 2.541180 15 C 1.300616 4.944956 6.486724 8.877578 2.538952 16 C 5.546592 4.133791 4.247721 12.987675 2.567023 17 C 5.484093 3.634848 4.474507 12.254399 2.547966 18 C 1.377643 6.113081 7.896347 6.864018 4.425653 19 C 6.871348 5.021056 4.692228 14.275952 3.859067 20 C 6.819247 4.606582 4.899673 13.599124 3.841052 21 C 6.167333 2.211206 1.324584 12.709859 3.513456 22 C 2.318324 6.444311 7.928823 7.767138 4.746977 23 C 7.395559 5.195117 4.982555 14.529619 4.325691 24 C 2.451818 6.929326 8.876668 5.400143 5.562536 25 C 6.588825 1.328067 1.355368 12.322782 4.068383 26 C 3.742023 7.997522 9.858914 4.835633 6.806902 27 C 2.835010 6.957216 9.077989 4.837159 5.708851 28 C 4.878011 8.937713 10.890701 3.515127 7.932753 29 C 4.219591 8.016209 10.186420 3.515548 7.009117 30 C 5.077755 8.953914 11.049421 2.593075 8.029487 31 C 6.468331 10.125469 12.251277 1.169249 9.354897 32 H 3.324199 4.946531 5.916451 10.937418 2.137928 33 H 3.098141 2.718068 4.224058 9.630629 2.160737 34 H 4.051065 3.308634 3.924534 11.176524 2.202429 35 H 2.747829 5.341110 7.079998 9.264976 2.814489 36 H 4.022317 5.495239 6.755932 11.009213 2.758102 37 H 3.185833 6.415343 7.838495 10.018677 3.494432 38 H 3.843788 2.038255 4.127600 9.885289 1.933339 39 H 5.241629 3.566929 4.842993 11.544288 2.713653 40 H 7.612891 5.830074 5.187806 15.120760 4.720632 41 H 7.551351 5.207112 5.527958 13.997232 4.713007 42 H 6.468381 3.238560 2.155238 13.260391 3.898099 43 H 3.361249 7.264197 8.649373 7.727069 5.754864 44 H 7.318821 2.102241 2.147881 12.585374 4.909434 45 H 4.100661 8.258837 9.952199 5.639037 7.043420 46 H 2.456765 6.344076 8.506569 5.656711 4.987542 47 H 5.844425 9.816922 11.702740 3.495706 8.886993 48 H 4.851549 8.286613 10.518181 3.496184 7.382954 11 12 13 14 15 11 C 0.000000 12 C 2.545562 0.000000 13 C 2.524636 2.527603 0.000000 14 C 1.524827 3.896423 3.051064 0.000000 15 C 1.501185 2.895983 3.861842 2.486960 0.000000 16 C 3.177268 3.076814 1.394915 3.831315 4.500526 17 C 3.557822 3.650118 1.396577 3.588220 4.893420 18 C 3.667345 4.454000 5.894470 4.266049 2.218509 19 C 4.456457 4.380917 2.452130 4.851503 5.839443 20 C 4.737499 4.807881 2.440886 4.651793 6.152865 21 C 4.798471 2.532633 3.406929 5.984627 5.405244 22 C 3.907449 4.478277 6.147110 4.791735 2.435571 23 C 5.076530 5.076490 2.796228 5.169727 6.525937 24 C 4.930960 5.626581 7.046799 5.293782 3.579340 25 C 5.597696 3.471864 4.016555 6.503427 6.179146 26 C 6.159528 6.680883 8.310219 6.607773 4.722145 27 C 5.222688 6.018957 7.123148 5.282816 4.128795 28 C 7.354240 7.855144 9.433401 7.667550 5.971950 29 C 6.586206 7.298494 8.401773 6.554785 5.513143 30 C 7.546529 8.135242 9.483069 7.653019 6.311748 31 C 8.918110 9.472455 10.788465 8.949320 7.718364 32 H 1.096122 2.805347 2.641213 2.152434 2.110209 33 H 2.852338 1.093858 3.456210 4.181746 2.639712 34 H 2.732426 1.090804 2.895710 4.205010 3.045984 35 H 2.160597 4.176846 3.508484 1.090887 2.744632 36 H 2.167869 4.228803 2.675633 1.093027 3.441003 37 H 2.163618 4.700730 4.001804 1.092196 2.729691 38 H 3.221166 2.431021 2.696117 3.764173 3.741123 39 H 3.737111 3.895382 2.130714 3.583355 4.906519 40 H 5.174851 5.056647 3.427918 5.641707 6.490866 41 H 5.616939 5.721429 3.426240 5.350688 7.004905 42 H 4.940567 2.866917 3.709636 6.205893 5.545081 43 H 4.943102 5.330469 7.140690 5.843224 3.496281 44 H 6.457892 4.454999 4.811413 7.232824 7.034614 45 H 6.338326 6.754794 8.536027 6.949145 4.844009 46 H 4.575131 5.511671 6.318997 4.473022 3.727848 47 H 8.292433 8.710386 10.398268 8.662874 6.866858 48 H 7.055606 7.804810 8.689030 6.854496 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652135 6.785240 0.000000 19 C 1.384956 2.785479 8.010791 0.000000 20 C 2.757281 1.390997 8.124887 2.426983 0.000000 21 C 3.397660 4.134241 6.913034 4.111852 4.748954 22 C 6.643093 7.238342 1.376664 8.003772 8.516476 23 C 2.366533 2.386157 8.639205 1.387481 1.386680 24 C 7.936710 7.778985 1.464004 9.283516 9.147218 25 C 4.560221 4.134349 7.409041 5.150716 4.765645 26 C 9.121186 9.110238 2.503749 10.487614 10.479949 27 C 8.187752 7.617284 2.481513 9.476117 8.977137 28 C 10.332255 10.122811 3.772778 11.688302 11.501681 29 C 9.514952 8.796832 3.758622 10.786123 10.144713 30 C 10.518575 9.991209 4.270961 11.833546 11.358470 31 C 11.867762 11.216205 5.694776 13.167492 12.572000 32 H 2.770770 3.852826 4.307854 4.000088 4.825962 33 H 4.134130 4.467483 3.687012 5.458149 5.719901 34 H 2.953981 4.202587 4.709281 4.240122 5.205602 35 H 4.548881 3.781110 4.079642 5.566836 4.939509 36 H 3.363056 2.959597 5.333199 4.146288 3.809714 37 H 4.564211 4.592547 4.287286 5.527743 5.546943 38 H 3.975712 2.861334 4.930959 5.024178 4.173196 39 H 3.352056 1.084803 6.559223 3.870233 2.149238 40 H 2.153722 3.868182 8.675598 1.082757 3.412467 41 H 3.840857 2.165498 8.884336 3.401637 1.083675 42 H 3.304107 4.626881 7.146842 3.949653 5.128428 43 H 7.555394 8.270099 2.221048 8.907639 9.536662 44 H 5.441116 4.663582 8.145026 5.906458 5.178483 45 H 9.206536 9.465426 2.733888 10.581671 10.815121 46 H 7.457761 6.695403 2.672489 8.694651 8.034900 47 H 11.246238 11.135836 4.648500 12.613827 12.516030 48 H 9.885176 8.917500 4.628395 11.097632 10.225708 21 22 23 24 25 21 C 0.000000 22 C 6.820589 0.000000 23 C 4.716782 8.826070 0.000000 24 C 8.012726 2.532715 9.798962 0.000000 25 C 2.086788 7.661249 5.219026 8.232250 0.000000 26 C 8.980305 3.012169 11.080178 1.404281 9.262244 27 C 8.353751 3.777697 9.798752 1.403800 8.261363 28 C 10.101860 4.394943 12.196945 2.426213 10.188753 29 C 9.547279 4.954512 11.040535 2.426192 9.284309 30 C 10.368463 5.211813 12.188152 2.807069 10.206626 31 C 11.640802 6.611270 13.462392 4.230895 11.343983 32 H 4.770307 4.221467 4.858538 5.680554 5.927135 33 H 3.262874 3.773330 6.107895 4.754092 3.892917 34 H 2.651190 4.419866 5.193292 6.017356 4.134756 35 H 6.310395 4.895005 5.700023 4.860517 6.502005 36 H 5.953474 5.810025 4.305718 6.361078 6.444357 37 H 6.866968 4.716290 5.936065 5.297726 7.528846 38 H 3.742834 5.586062 5.069813 5.672872 3.230256 39 H 4.620206 7.202905 3.374242 7.385674 4.198552 40 H 4.576456 8.521822 2.162633 10.009706 5.858512 41 H 5.575530 9.382655 2.144435 9.808847 5.264046 42 H 1.081463 6.859161 4.814712 8.355722 3.147947 43 H 7.534116 1.080729 9.793389 2.938762 8.437429 44 H 3.131189 8.505808 5.763089 8.842710 1.080963 45 H 8.997211 2.705070 11.295021 2.163916 9.487645 46 H 7.826722 4.049103 8.918310 2.147357 7.647950 47 H 10.902698 5.052416 13.173969 3.409877 11.040508 48 H 9.977339 5.899818 11.220717 3.410086 9.521615 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427048 0.000000 30 C 2.413586 2.414038 1.404632 1.403430 0.000000 31 C 3.715024 3.716260 2.451405 2.451446 1.423827 32 H 6.802170 6.136873 8.069442 7.515120 8.390294 33 H 5.739973 5.202731 6.882825 6.440217 7.195588 34 H 6.966721 6.604827 8.228838 7.924215 8.662110 35 H 6.236236 4.591035 7.163804 5.781226 6.977168 36 H 7.688130 6.281486 8.734276 7.519791 8.668833 37 H 6.524877 5.381620 7.588156 6.626205 7.640269 38 H 6.927765 5.473224 7.827520 6.568877 7.678215 39 H 8.745725 7.049753 9.652233 8.139501 9.390127 40 H 11.157098 10.305410 12.404652 11.641548 12.636095 41 H 11.168782 9.505065 12.116749 10.595282 11.863628 42 H 9.265258 8.838646 10.462486 10.085729 10.845974 43 H 2.895962 4.318211 4.229387 5.311079 5.282916 44 H 9.872597 8.739797 10.700609 9.660586 10.610229 45 H 1.085683 3.404027 2.131301 3.873758 3.391651 46 H 3.393563 1.084527 3.873345 2.147062 3.400613 47 H 2.146651 3.873716 1.084833 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785912 0.000000 33 H 8.521028 3.317594 0.000000 34 H 10.037737 2.569015 1.776977 0.000000 35 H 8.210978 3.060569 4.275286 4.710619 0.000000 36 H 9.938427 2.498864 4.737120 4.518077 1.773430 37 H 8.931510 2.488628 4.909479 4.843340 1.770745 38 H 8.864185 4.030505 2.554293 3.491569 3.458337 39 H 10.548496 4.301587 4.499854 4.654445 3.451923 40 H 13.995510 4.535385 6.139110 4.710534 6.451827 41 H 13.014500 5.800586 6.568795 6.208895 5.490218 42 H 12.162515 4.674767 3.658143 2.546089 6.692568 43 H 6.610933 5.158371 4.582486 5.174881 5.960174 44 H 11.664710 6.869199 4.780770 5.186707 7.116255 45 H 4.580654 6.830975 5.827112 6.880806 6.735061 46 H 4.595610 5.570767 4.821475 6.187285 3.668563 47 H 2.673298 8.947636 7.715082 9.019715 8.204369 48 H 2.673149 8.046443 7.004827 8.522504 5.964579 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961376 4.801126 0.000000 39 H 3.100657 4.637029 2.389561 0.000000 40 H 4.964049 6.195001 6.000113 4.952906 0.000000 41 H 4.472008 6.239268 4.726474 2.500948 4.299540 42 H 6.163953 6.979438 4.552696 5.276650 4.176613 43 H 6.856940 5.698703 6.558924 8.254636 9.359630 44 H 7.135490 8.290570 3.752579 4.567548 6.642765 45 H 8.030277 6.812113 7.364094 9.212469 11.164707 46 H 5.407124 4.683955 4.680097 6.076062 9.572722 47 H 9.739508 8.541402 8.813696 10.691396 13.293355 48 H 7.736651 6.979411 6.749051 8.159659 12.007444 41 42 43 44 45 41 H 0.000000 42 H 6.043932 0.000000 43 H 10.421799 7.506748 0.000000 44 H 5.475197 4.164184 9.284028 0.000000 45 H 11.578288 9.168747 2.218198 10.171915 0.000000 46 H 8.513637 8.361912 4.797804 8.102411 4.296749 47 H 13.153898 11.222282 4.673888 11.557328 2.455818 48 H 10.571137 10.593136 6.336354 9.798952 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480759 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935725 0.0606677 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6132368191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3426 3127. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2425 673. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000608 -0.000004708 -0.000002088 2 9 -0.000000414 -0.000003297 -0.000002425 3 9 0.000000424 0.000002316 -0.000003446 4 8 0.000000222 0.000002146 0.000000690 5 7 -0.000000537 -0.000002043 0.000002910 6 7 -0.000000148 -0.000000605 -0.000001063 7 7 0.000000069 0.000000526 0.000004520 8 7 -0.000000361 -0.000001807 0.000004933 9 7 0.000000377 0.000003299 0.000003771 10 6 0.000000228 0.000000118 -0.000000425 11 6 -0.000000056 -0.000000384 -0.000002724 12 6 -0.000000358 -0.000002110 0.000001173 13 6 -0.000000083 0.000000792 -0.000001399 14 6 0.000000368 0.000001530 -0.000004329 15 6 -0.000000190 -0.000001224 -0.000002095 16 6 -0.000000007 -0.000000910 -0.000002463 17 6 0.000000505 0.000002960 -0.000000961 18 6 -0.000000315 -0.000001743 -0.000000476 19 6 -0.000000115 -0.000000486 -0.000003074 20 6 0.000000601 0.000003511 -0.000001750 21 6 -0.000000274 -0.000002420 0.000003728 22 6 -0.000000641 -0.000004000 -0.000000965 23 6 0.000000401 0.000001825 -0.000002903 24 6 -0.000000095 -0.000000695 0.000000286 25 6 -0.000000261 0.000000242 0.000005623 26 6 -0.000000184 -0.000002006 0.000000879 27 6 0.000000255 0.000001761 0.000000485 28 6 -0.000000300 -0.000001048 0.000001758 29 6 0.000000427 0.000002770 0.000001687 30 6 0.000000239 0.000001409 0.000002052 31 6 0.000000340 0.000002528 0.000002950 32 1 -0.000000256 -0.000001930 -0.000003610 33 1 -0.000000435 -0.000002059 0.000002127 34 1 -0.000000583 -0.000003680 0.000000436 35 1 0.000000565 0.000003012 -0.000003253 36 1 0.000000557 0.000002362 -0.000004741 37 1 0.000000333 0.000001176 -0.000005830 38 1 0.000000389 0.000002125 0.000002202 39 1 0.000000679 0.000004251 -0.000000232 40 1 -0.000000196 -0.000001847 -0.000003795 41 1 0.000000886 0.000005292 -0.000001579 42 1 -0.000000759 -0.000004347 0.000002384 43 1 -0.000000839 -0.000005503 -0.000000841 44 1 0.000000054 0.000001448 0.000007021 45 1 -0.000000662 -0.000003934 0.000000644 46 1 0.000000445 0.000002808 0.000000264 47 1 -0.000000384 -0.000002093 0.000002175 48 1 0.000000695 0.000004673 0.000001771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007021 RMS 0.000002264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000052 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 24 DE= 5.55D-11 DEPred=-1.11D-11 R=-5.01D+00 Trust test=-5.01D+00 RLast= 4.39D-05 DXMaxT set to 9.72D-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 0 Eigenvalues --- 0.00112 0.00212 0.00288 0.00464 0.00516 Eigenvalues --- 0.00617 0.00984 0.01310 0.01498 0.01533 Eigenvalues --- 0.01645 0.01802 0.01879 0.02029 0.02042 Eigenvalues --- 0.02115 0.02124 0.02132 0.02151 0.02171 Eigenvalues --- 0.02173 0.02196 0.02208 0.02213 0.02234 Eigenvalues --- 0.02238 0.02258 0.02266 0.02273 0.02363 Eigenvalues --- 0.02412 0.02455 0.02621 0.03098 0.03880 Eigenvalues --- 0.04719 0.04959 0.05089 0.05464 0.05636 Eigenvalues --- 0.05671 0.05904 0.06252 0.06651 0.07022 Eigenvalues --- 0.07557 0.08037 0.08291 0.09321 0.12262 Eigenvalues --- 0.14852 0.15722 0.15910 0.15990 0.15996 Eigenvalues --- 0.16000 0.16005 0.16008 0.16008 0.16025 Eigenvalues --- 0.16039 0.16060 0.16174 0.16551 0.17195 Eigenvalues --- 0.17919 0.19344 0.20069 0.21237 0.22068 Eigenvalues --- 0.22595 0.22933 0.23447 0.23662 0.23967 Eigenvalues --- 0.24165 0.24338 0.24765 0.24940 0.24983 Eigenvalues --- 0.25214 0.25270 0.25887 0.26067 0.27338 Eigenvalues --- 0.28305 0.28500 0.29617 0.29875 0.30861 Eigenvalues --- 0.32335 0.33335 0.33716 0.34048 0.34241 Eigenvalues --- 0.34427 0.34541 0.34642 0.34867 0.35254 Eigenvalues --- 0.35370 0.35382 0.35459 0.35543 0.35645 Eigenvalues --- 0.35737 0.35820 0.35931 0.36120 0.36402 Eigenvalues --- 0.36887 0.41153 0.41505 0.42046 0.42287 Eigenvalues --- 0.43188 0.43580 0.44950 0.45207 0.46124 Eigenvalues --- 0.46603 0.46806 0.47043 0.47299 0.47542 Eigenvalues --- 0.47982 0.48267 0.48789 0.50509 0.51521 Eigenvalues --- 0.52331 0.53128 0.54512 0.55434 0.58771 Eigenvalues --- 0.62941 0.64307 1.22240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.05559972D-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= 1.11743905D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 0.00000 0.00000 0.00000 0.00000 3.31968 R2 3.23348 0.00000 0.00000 0.00000 0.00000 3.23348 R3 2.56593 0.00000 0.00000 0.00000 0.00000 2.56593 R4 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R5 2.66688 0.00000 0.00000 0.00000 0.00000 2.66688 R6 1.84052 -0.00000 0.00000 -0.00000 -0.00000 1.84052 R7 2.57175 0.00000 0.00000 0.00000 0.00000 2.57175 R8 2.73715 0.00000 0.00000 0.00000 0.00000 2.73715 R9 2.54394 -0.00000 0.00000 -0.00000 -0.00000 2.54394 R10 2.45781 -0.00000 0.00000 -0.00000 -0.00000 2.45781 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50968 0.00000 0.00000 0.00000 0.00000 2.50968 R13 2.50310 0.00000 0.00000 -0.00000 -0.00000 2.50310 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.20956 -0.00000 0.00000 -0.00000 -0.00000 2.20956 R16 2.94507 0.00000 0.00000 0.00000 0.00000 2.94507 R17 2.92150 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89039 0.00000 0.00000 -0.00000 -0.00000 2.89039 R19 2.88150 0.00000 0.00000 0.00000 0.00000 2.88150 R20 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R21 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 R22 2.06709 -0.00000 0.00000 -0.00000 -0.00000 2.06709 R23 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R24 2.63601 -0.00000 0.00000 -0.00000 -0.00000 2.63601 R25 2.63915 -0.00000 0.00000 -0.00000 -0.00000 2.63915 R26 2.06148 0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R28 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R29 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R30 2.62860 0.00000 0.00000 -0.00000 -0.00000 2.62860 R31 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R32 2.60152 -0.00000 0.00000 -0.00000 -0.00000 2.60152 R33 2.76657 0.00000 0.00000 0.00000 0.00000 2.76657 R34 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R39 2.04228 -0.00000 0.00000 -0.00000 -0.00000 2.04228 R40 2.65371 0.00000 0.00000 0.00000 0.00000 2.65371 R41 2.65280 0.00000 0.00000 0.00000 0.00000 2.65280 R42 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R43 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R44 2.05164 0.00000 0.00000 0.00000 0.00000 2.05164 R45 2.61667 -0.00000 0.00000 -0.00000 -0.00000 2.61667 R46 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R47 2.65437 0.00000 0.00000 -0.00000 -0.00000 2.65437 R48 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R49 2.65210 -0.00000 0.00000 -0.00000 -0.00000 2.65210 R50 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R51 2.69064 -0.00000 0.00000 0.00000 0.00000 2.69064 A1 1.55719 0.00000 0.00000 -0.00000 -0.00000 1.55719 A2 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A3 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A4 1.91172 -0.00000 0.00000 -0.00000 -0.00000 1.91172 A5 2.26802 -0.00000 0.00000 0.00000 0.00000 2.26802 A6 1.95172 0.00000 0.00000 0.00000 0.00000 1.95172 A7 1.77971 0.00000 0.00000 0.00000 0.00000 1.77971 A8 1.78497 0.00000 0.00000 0.00000 0.00000 1.78497 A9 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A10 1.89863 -0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A12 1.92271 0.00000 0.00000 -0.00000 -0.00000 1.92271 A13 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93742 0.00000 0.00000 0.00000 0.00000 1.93742 A16 1.95733 0.00000 0.00000 0.00000 0.00000 1.95733 A17 1.84966 -0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92930 -0.00000 0.00000 -0.00000 -0.00000 1.92930 A19 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A20 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A21 1.93298 0.00000 0.00000 0.00000 0.00000 1.93298 A22 1.90041 -0.00000 0.00000 -0.00000 -0.00000 1.90041 A23 1.87602 0.00000 0.00000 0.00000 0.00000 1.87602 A24 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A25 1.95711 0.00000 0.00000 -0.00000 -0.00000 1.95711 A26 1.89990 -0.00000 0.00000 -0.00000 -0.00000 1.89990 A27 2.14127 -0.00000 0.00000 -0.00000 -0.00000 2.14127 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 A30 1.92473 -0.00000 0.00000 -0.00000 -0.00000 1.92473 A31 1.93259 0.00000 0.00000 -0.00000 -0.00000 1.93259 A32 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A33 1.89528 0.00000 0.00000 0.00000 0.00000 1.89529 A34 1.89213 0.00000 0.00000 -0.00000 -0.00000 1.89213 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98675 -0.00000 0.00000 -0.00000 -0.00000 1.98675 A37 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A38 2.18488 -0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07747 0.00000 0.00000 -0.00000 -0.00000 2.07747 A40 2.04504 -0.00000 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2.25029 -0.00000 0.00000 -0.00000 -0.00000 2.25029 A60 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12202 -0.00000 0.00000 0.00000 0.00000 2.12202 A64 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A65 2.06992 0.00000 0.00000 -0.00000 -0.00000 2.06992 A66 2.01624 -0.00000 0.00000 -0.00000 -0.00000 2.01624 A67 2.11527 0.00000 0.00000 0.00000 0.00000 2.11527 A68 2.15164 0.00000 0.00000 -0.00000 -0.00000 2.15164 A69 2.11164 -0.00000 0.00000 0.00000 0.00000 2.11164 A70 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A71 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A72 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A73 2.07247 0.00000 0.00000 -0.00000 -0.00000 2.07247 A74 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A75 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A76 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A77 2.08951 -0.00000 0.00000 -0.00000 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0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 D121 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D122 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D123 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.203953D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755574 -1.464866 2.590325 2 9 0 -3.558744 -1.029025 1.726997 3 9 0 -6.952122 -0.992209 -1.506624 4 8 0 -0.809200 0.388075 -1.204977 5 7 0 -2.246215 1.997530 0.858422 6 7 0 1.598335 -1.026743 0.198296 7 7 0 -2.024842 2.787055 -0.227728 8 7 0 -3.926040 3.413372 0.842351 9 7 0 8.787177 0.604630 -1.729214 10 6 0 -1.522310 -0.149300 -0.112123 11 6 0 -0.843692 -1.505746 0.246126 12 6 0 -1.418481 0.829717 1.079863 13 6 0 -2.986495 -0.388298 -0.484280 14 6 0 -0.758308 -2.413769 -0.975881 15 6 0 0.514417 -1.315233 0.856701 16 6 0 -3.938905 -0.815344 0.441103 17 6 0 -3.442299 -0.174643 -1.786977 18 6 0 2.686254 -0.898613 1.033710 19 6 0 -5.272699 -1.025101 0.132723 20 6 0 -4.770228 -0.373125 -2.150411 21 6 0 -3.386289 2.376694 1.465641 22 6 0 2.412288 -1.099344 2.367821 23 6 0 -5.664279 -0.796202 -1.178526 24 6 0 3.994186 -0.576522 0.460230 25 6 0 -3.061308 3.616126 -0.181441 26 6 0 5.137383 -0.443292 1.264815 27 6 0 4.122969 -0.394197 -0.925709 28 6 0 6.367761 -0.140111 0.709619 29 6 0 5.349232 -0.090878 -1.492820 30 6 0 6.484962 0.038841 -0.678629 31 6 0 7.749040 0.349763 -1.255447 32 1 0 -1.485156 -1.973753 1.001757 33 1 0 -0.376938 1.148100 1.181577 34 1 0 -1.740447 0.372541 2.016443 35 1 0 -0.113627 -1.967409 -1.734290 36 1 0 -1.748819 -2.572403 -1.409968 37 1 0 -0.344515 -3.386256 -0.700316 38 1 0 -1.061174 1.326424 -1.272897 39 1 0 -2.720525 0.151436 -2.528268 40 1 0 -5.976262 -1.351916 0.888073 41 1 0 -5.112706 -0.205122 -3.164726 42 1 0 -3.766776 1.878337 2.346795 43 1 0 3.085520 -1.062357 3.212432 44 1 0 -3.184818 4.399614 -0.915861 45 1 0 5.066615 -0.578609 2.339705 46 1 0 3.241240 -0.494705 -1.549128 47 1 0 7.244443 -0.039995 1.340703 48 1 0 5.438418 0.047649 -2.565210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421383 0.000000 3 F 8.741680 4.687502 0.000000 4 O 4.504023 4.261999 6.303306 0.000000 5 N 4.898817 3.411332 6.056198 2.985460 0.000000 6 N 2.573713 5.378884 8.718845 3.125238 4.935845 7 N 5.809558 4.553710 6.340071 2.861452 1.360910 8 N 6.983561 4.544491 5.838150 4.801944 2.196970 9 N 9.351357 12.924241 15.821662 9.613125 11.418046 10 C 3.771299 2.881552 5.669037 1.411250 2.464726 11 C 2.838061 3.129178 6.375639 2.386095 3.822947 12 C 3.503301 2.907650 6.374207 2.405569 1.448437 13 C 4.961378 2.372287 4.139577 2.421316 2.836024 14 C 3.988744 4.131042 6.376978 2.811655 5.003808 15 C 1.756701 4.174922 7.838294 2.983913 4.312249 16 C 5.203765 1.357832 3.592269 3.735351 3.309322 17 C 6.200612 3.618224 3.614674 2.754739 3.625891 18 C 2.543859 6.284716 9.967966 4.345743 5.722554 19 C 6.524821 2.340805 2.347126 4.869223 4.338495 20 C 7.362130 4.114874 2.357624 4.142826 4.587343 21 C 5.759993 3.420083 5.735768 4.210486 1.346198 22 C 1.711086 6.005733 10.134840 5.035403 5.794012 23 C 7.474347 3.595768 1.343356 4.997500 4.861815 24 C 3.976816 7.671780 11.129374 5.174541 6.762167 25 C 6.933091 5.046484 6.175054 4.066931 2.089388 26 C 4.690505 8.728077 12.415245 6.492526 7.787188 27 C 4.984794 8.151599 11.106427 5.001623 7.033490 28 C 6.065367 10.018020 13.529859 7.446706 8.876500 29 C 6.297747 9.518371 12.334338 6.183732 8.220743 30 C 6.765581 10.382842 13.501995 7.321462 9.079232 31 C 8.184827 11.775483 14.764421 8.558474 10.348367 32 H 2.793454 2.391287 6.094516 3.302245 4.046090 33 H 3.177223 3.893745 7.418921 2.541679 2.078499 34 H 3.152066 2.313951 6.437088 3.353358 2.058496 35 H 4.439635 4.972918 6.911430 2.512429 5.195270 36 H 4.847779 3.936800 5.438816 3.112770 5.126137 37 H 3.966138 4.666868 7.074042 3.836168 5.918722 38 H 5.100623 4.559097 6.335136 0.973963 2.529274 39 H 6.394974 4.494817 4.500899 2.336720 3.886219 40 H 6.944641 2.579234 2.610798 5.840116 5.013274 41 H 8.315304 5.198324 2.598511 4.765780 5.408712 42 H 5.629206 2.979964 5.765007 4.856256 2.131095 43 H 2.444929 6.808367 11.091828 6.065154 6.582680 44 H 7.887468 6.049350 6.604039 4.671145 3.130345 45 H 4.408326 8.658817 12.625980 6.929968 7.893553 46 H 4.924918 7.566920 10.205584 4.159784 6.489969 47 H 6.759973 10.855241 14.510563 8.457239 9.718884 48 H 7.127151 10.026525 12.479078 6.403035 8.635791 6 7 8 9 10 6 N 0.000000 7 N 5.277686 0.000000 8 N 7.116751 2.269779 0.000000 9 N 7.619457 11.131810 13.271318 0.000000 10 C 3.256485 2.981289 4.402450 10.462740 0.000000 11 C 2.489021 4.477477 5.835588 10.055312 1.558465 12 C 3.650312 2.430770 3.608260 10.587588 1.545990 13 C 4.679122 3.327681 4.134657 11.880872 1.529528 14 C 2.975954 5.404851 6.877213 10.039648 2.541180 15 C 1.300616 4.944956 6.486723 8.877578 2.538952 16 C 5.546591 4.133794 4.247729 12.987678 2.567022 17 C 5.484102 3.634845 4.474508 12.254415 2.547967 18 C 1.377643 6.113084 7.896345 6.864018 4.425654 19 C 6.871348 5.021059 4.692238 14.275957 3.859067 20 C 6.819255 4.606581 4.899676 13.599141 3.841052 21 C 6.167335 2.211206 1.324584 12.709862 3.513460 22 C 2.318324 6.444307 7.928813 7.767138 4.746975 23 C 7.395563 5.195118 4.982562 14.529631 4.325691 24 C 2.451818 6.929331 8.876669 5.400144 5.562539 25 C 6.588832 1.328067 1.355368 12.322796 4.068384 26 C 3.742023 7.997518 9.858904 4.835633 6.806901 27 C 2.835009 6.957235 9.078004 4.837160 5.708859 28 C 4.878011 8.937713 10.890694 3.515127 7.932753 29 C 4.219591 8.016229 10.186436 3.515548 7.009125 30 C 5.077755 8.953924 11.049426 2.593075 8.029492 31 C 6.468331 10.125481 12.251283 1.169248 9.354902 32 H 3.324198 4.946533 5.916455 10.937417 2.137929 33 H 3.098143 2.718069 4.224057 9.630632 2.160737 34 H 4.051063 3.308635 3.924534 11.176523 2.202429 35 H 2.747828 5.341106 7.079999 9.264973 2.814487 36 H 4.022315 5.495241 6.755941 11.009208 2.758104 37 H 3.185823 6.415341 7.838500 10.018662 3.494432 38 H 3.843800 2.038254 4.127600 9.885304 1.933340 39 H 5.241642 3.566924 4.842991 11.544309 2.713653 40 H 7.612887 5.830078 5.187819 15.120761 4.720632 41 H 7.551361 5.207109 5.527960 13.997254 4.713007 42 H 6.468381 3.238560 2.155238 13.260389 3.898104 43 H 3.361249 7.264191 8.649359 7.727070 5.754862 44 H 7.318829 2.102241 2.147881 12.585393 4.909434 45 H 4.100661 8.258824 9.952177 5.639037 7.043416 46 H 2.456765 6.344105 8.506594 5.656711 4.987555 47 H 5.844425 9.816915 11.702726 3.495706 8.886991 48 H 4.851549 8.286641 10.518206 3.496184 7.382965 11 12 13 14 15 11 C 0.000000 12 C 2.545562 0.000000 13 C 2.524636 2.527602 0.000000 14 C 1.524827 3.896422 3.051068 0.000000 15 C 1.501185 2.895980 3.861842 2.486960 0.000000 16 C 3.177266 3.076813 1.394914 3.831318 4.500521 17 C 3.557823 3.650116 1.396577 3.588226 4.893422 18 C 3.667345 4.453998 5.894471 4.266047 2.218509 19 C 4.456455 4.380916 2.452130 4.851508 5.839438 20 C 4.737500 4.807879 2.440886 4.651800 6.152866 21 C 4.798475 2.532634 3.406935 5.984634 5.405242 22 C 3.907449 4.478270 6.147107 4.791736 2.435571 23 C 5.076529 5.076488 2.796228 5.169733 6.525935 24 C 4.930959 5.626581 7.046803 5.293779 3.579340 25 C 5.597697 3.471865 4.016555 6.503427 6.179146 26 C 6.159528 6.680876 8.310219 6.607773 4.722145 27 C 5.222687 6.018965 7.123157 5.282808 4.128794 28 C 7.354239 7.855139 9.433403 7.667548 5.971950 29 C 6.586205 7.298502 8.401783 6.554777 5.513142 30 C 7.546528 8.135244 9.483075 7.653014 6.311748 31 C 8.918109 9.472458 10.788472 8.949315 7.718364 32 H 1.096122 2.805350 2.641210 2.152434 2.110209 33 H 2.852338 1.093858 3.456210 4.181744 2.639710 34 H 2.732426 1.090804 2.895708 4.205011 3.045979 35 H 2.160596 4.176843 3.508488 1.090887 2.744633 36 H 2.167869 4.228806 2.675641 1.093027 3.441003 37 H 2.163619 4.700730 4.001810 1.092196 2.729689 38 H 3.221167 2.431021 2.696117 3.764172 3.741127 39 H 3.737114 3.895381 2.130714 3.583361 4.906524 40 H 5.174847 5.056647 3.427918 5.641711 6.490859 41 H 5.616940 5.721427 3.426240 5.350695 7.004908 42 H 4.940573 2.866917 3.709644 6.205903 5.545078 43 H 4.943103 5.330461 7.140685 5.843226 3.496281 44 H 6.457892 4.455000 4.811413 7.232824 7.034614 45 H 6.338327 6.754780 8.536023 6.949148 4.844009 46 H 4.575129 5.511686 6.319012 4.473008 3.727847 47 H 8.292433 8.710378 10.398267 8.662874 6.866858 48 H 7.055605 7.804822 8.689044 6.854485 6.149204 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652131 6.785246 0.000000 19 C 1.384956 2.785479 8.010787 0.000000 20 C 2.757281 1.390997 8.124892 2.426983 0.000000 21 C 3.397672 4.134246 6.913029 4.111864 4.748960 22 C 6.643083 7.238343 1.376664 8.003762 8.516475 23 C 2.366533 2.386157 8.639206 1.387481 1.386680 24 C 7.936708 7.778994 1.464004 9.283515 9.147227 25 C 4.560226 4.134347 7.409043 5.150722 4.765644 26 C 9.121180 9.110244 2.503749 10.487609 10.479954 27 C 8.187756 7.617300 2.481513 9.476123 8.977153 28 C 10.332251 10.122819 3.772778 11.688299 11.501689 29 C 9.514957 8.796850 3.758622 10.786130 10.144731 30 C 10.518576 9.991222 4.270961 11.833548 11.358484 31 C 11.867763 11.216220 5.694776 13.167496 12.572016 32 H 2.770763 3.852822 4.307854 4.000081 4.825958 33 H 4.134129 4.467483 3.687010 5.458148 5.719901 34 H 2.953978 4.202584 4.709275 4.240119 5.205599 35 H 4.548884 3.781117 4.079643 5.566840 4.939517 36 H 3.363063 2.959605 5.333198 4.146296 3.809724 37 H 4.564216 4.592554 4.287280 5.527749 5.546951 38 H 3.975714 2.861335 4.930967 5.024180 4.173197 39 H 3.352056 1.084803 6.559233 3.870233 2.149238 40 H 2.153721 3.868182 8.675591 1.082757 3.412468 41 H 3.840857 2.165498 8.884344 3.401637 1.083675 42 H 3.304121 4.626888 7.146834 3.949668 5.128436 43 H 7.555384 8.270099 2.221048 8.907627 9.536660 44 H 5.441120 4.663579 8.145030 5.906463 5.178482 45 H 9.206527 9.465427 2.733889 10.581661 10.815121 46 H 7.457769 6.695424 2.672489 8.694660 8.034920 47 H 11.246231 11.135841 4.648500 12.613822 12.516036 48 H 9.885184 8.917522 4.628395 11.097643 10.225730 21 22 23 24 25 21 C 0.000000 22 C 6.820577 0.000000 23 C 4.716792 8.826064 0.000000 24 C 8.012724 2.532715 9.798966 0.000000 25 C 2.086788 7.661243 5.219029 8.232255 0.000000 26 C 8.980291 3.012170 11.080179 1.404281 9.262239 27 C 8.353762 3.777698 9.798763 1.403800 8.261383 28 C 10.101850 4.394944 12.196948 2.426213 10.188751 29 C 9.547289 4.954512 11.040548 2.426192 9.284330 30 C 10.368464 5.211813 12.188160 2.807069 10.206637 31 C 11.640803 6.611270 13.462402 4.230896 11.343995 32 H 4.770313 4.221468 4.858532 5.680554 5.927137 33 H 3.262871 3.773323 6.107894 4.754092 3.892918 34 H 2.651190 4.419855 5.193288 6.017352 4.134757 35 H 6.310397 4.895008 5.700030 4.860516 6.502002 36 H 5.953486 5.810026 4.305727 6.361076 6.444361 37 H 6.866975 4.716290 5.936073 5.297716 7.528847 38 H 3.742835 5.586065 5.069815 5.672883 3.230254 39 H 4.620208 7.202910 3.374242 7.385688 4.198547 40 H 4.576470 8.521809 2.162633 10.009702 5.858520 41 H 5.575536 9.382657 2.144435 9.808859 5.264044 42 H 1.081463 6.859145 4.814724 8.355716 3.147947 43 H 7.534099 1.080729 9.793382 2.938762 8.437420 44 H 3.131189 8.505804 5.763091 8.842717 1.080963 45 H 8.997188 2.705071 11.295016 2.163916 9.487629 46 H 7.826743 4.049103 8.918325 2.147357 7.647981 47 H 10.902681 5.052416 13.173969 3.409877 11.040500 48 H 9.977358 5.899818 11.220734 3.410086 9.521645 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413586 2.414038 1.404632 1.403430 0.000000 31 C 3.715024 3.716260 2.451405 2.451446 1.423827 32 H 6.802171 6.136871 8.069442 7.515117 8.390292 33 H 5.739965 5.202739 6.882819 6.440225 7.195589 34 H 6.966712 6.604830 8.228830 7.924218 8.662108 35 H 6.236239 4.591029 7.163805 5.781220 6.977165 36 H 7.688130 6.281479 8.734275 7.519785 8.668829 37 H 6.524874 5.381601 7.588150 6.626185 7.640256 38 H 6.927769 5.473245 7.827527 6.568898 7.678229 39 H 8.745736 7.049774 9.652246 8.139524 9.390145 40 H 11.157089 10.305411 12.404646 11.641551 12.636094 41 H 11.168790 9.505085 12.116761 10.595304 11.863646 42 H 9.265241 8.838652 10.462472 10.085736 10.845971 43 H 2.895962 4.318211 4.229388 5.311079 5.282916 44 H 9.872594 8.739821 10.700610 9.660612 10.610244 45 H 1.085683 3.404027 2.131301 3.873758 3.391651 46 H 3.393563 1.084527 3.873345 2.147063 3.400613 47 H 2.146651 3.873716 1.084833 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785911 0.000000 33 H 8.521029 3.317597 0.000000 34 H 10.037735 2.569018 1.776978 0.000000 35 H 8.210975 3.060569 4.275280 4.710617 0.000000 36 H 9.938423 2.498863 4.737120 4.518081 1.773430 37 H 8.931496 2.488630 4.909476 4.843341 1.770745 38 H 8.864200 4.030506 2.554295 3.491570 3.458333 39 H 10.548516 4.301586 4.499854 4.654443 3.451930 40 H 13.995510 4.535377 6.139109 4.710531 6.451830 41 H 13.014520 5.800582 6.568795 6.208892 5.490227 42 H 12.162512 4.674775 3.658139 2.546089 6.692573 43 H 6.610933 5.158372 4.582478 5.174869 5.960178 44 H 11.664727 6.869200 4.780772 5.186707 7.116251 45 H 4.580654 6.830976 5.827097 6.880790 6.735066 46 H 4.595610 5.570764 4.821491 6.187295 3.668552 47 H 2.673298 8.947636 7.715072 9.019704 8.204371 48 H 2.673148 8.046440 7.004840 8.522512 5.964570 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961376 4.801125 0.000000 39 H 3.100663 4.637035 2.389560 0.000000 40 H 4.964057 6.195006 6.000116 4.952906 0.000000 41 H 4.472017 6.239276 4.726474 2.500948 4.299540 42 H 6.163969 6.979448 4.552698 5.276653 4.176630 43 H 6.856941 5.698705 6.558926 8.254640 9.359614 44 H 7.135493 8.290570 3.752577 4.567542 6.642773 45 H 8.030280 6.812117 7.364092 9.212474 11.164694 46 H 5.407114 4.683928 4.680127 6.076089 9.572727 47 H 9.739509 8.541399 8.813698 10.691406 13.293346 48 H 7.736642 6.979387 6.749077 8.159687 12.007451 41 42 43 44 45 41 H 0.000000 42 H 6.043939 0.000000 43 H 10.421799 7.506728 0.000000 44 H 5.475194 4.164185 9.284022 0.000000 45 H 11.578291 9.168721 2.218198 10.171901 0.000000 46 H 8.513661 8.361928 4.797804 8.102445 4.296749 47 H 13.153907 11.222262 4.673889 11.557322 2.455818 48 H 10.571165 10.593150 6.336355 9.798988 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480759 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935729 0.0606677 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6129418213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2811 2628. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1461 487. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000806 -0.000004273 -0.000002111 2 9 -0.000000557 -0.000003172 -0.000002590 3 9 0.000000440 0.000002322 -0.000003466 4 8 0.000000263 0.000001928 0.000000740 5 7 -0.000000329 -0.000001349 0.000003157 6 7 -0.000000102 -0.000000123 -0.000001106 7 7 -0.000000145 -0.000000023 0.000004314 8 7 -0.000000322 -0.000001403 0.000005269 9 7 0.000000490 0.000003399 0.000003698 10 6 0.000000132 0.000000135 -0.000000388 11 6 -0.000000019 -0.000000511 -0.000002688 12 6 -0.000000278 -0.000001782 0.000001325 13 6 0.000000039 0.000000617 -0.000001446 14 6 0.000000375 0.000001645 -0.000004293 15 6 -0.000000063 -0.000001842 -0.000001958 16 6 -0.000000182 -0.000001042 -0.000002284 17 6 0.000000550 0.000002990 -0.000000994 18 6 -0.000000283 -0.000001687 -0.000000658 19 6 0.000000081 -0.000000462 -0.000003000 20 6 0.000000502 0.000003525 -0.000001804 21 6 -0.000000577 -0.000003111 0.000003154 22 6 -0.000000559 -0.000004286 -0.000001058 23 6 0.000000399 0.000001818 -0.000002820 24 6 -0.000000086 -0.000000667 0.000000332 25 6 -0.000000086 0.000000146 0.000005811 26 6 -0.000000290 -0.000002030 0.000000884 27 6 0.000000289 0.000001753 0.000000566 28 6 -0.000000217 -0.000001007 0.000001717 29 6 0.000000494 0.000002792 0.000001625 30 6 0.000000251 0.000001480 0.000001976 31 6 0.000000082 0.000002315 0.000003122 32 1 -0.000000147 -0.000001840 -0.000003712 33 1 -0.000000381 -0.000002128 0.000002142 34 1 -0.000000560 -0.000003597 0.000000330 35 1 0.000000552 0.000002990 -0.000003237 36 1 0.000000461 0.000002382 -0.000004795 37 1 0.000000296 0.000001199 -0.000005795 38 1 0.000000340 0.000002147 0.000002280 39 1 0.000000705 0.000004282 -0.000000300 40 1 -0.000000207 -0.000001838 -0.000003836 41 1 0.000000893 0.000005296 -0.000001597 42 1 -0.000000771 -0.000004332 0.000002395 43 1 -0.000000820 -0.000005548 -0.000000790 44 1 0.000000073 0.000001449 0.000007014 45 1 -0.000000659 -0.000003940 0.000000615 46 1 0.000000464 0.000002815 0.000000263 47 1 -0.000000405 -0.000002100 0.000002175 48 1 0.000000677 0.000004668 0.000001825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007014 RMS 0.000002264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000058 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 25 DE= -7.69D-11 DEPred=-7.20D-12 R= 1.07D+01 Trust test= 1.07D+01 RLast= 4.40D-05 DXMaxT set to 9.72D-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 0 Eigenvalues --- 0.00109 0.00212 0.00285 0.00473 0.00514 Eigenvalues --- 0.00605 0.00978 0.01310 0.01505 0.01524 Eigenvalues --- 0.01607 0.01802 0.01881 0.02030 0.02042 Eigenvalues --- 0.02115 0.02124 0.02132 0.02152 0.02171 Eigenvalues --- 0.02173 0.02196 0.02208 0.02213 0.02233 Eigenvalues --- 0.02239 0.02258 0.02265 0.02273 0.02364 Eigenvalues --- 0.02394 0.02457 0.02683 0.03210 0.03872 Eigenvalues --- 0.04730 0.04966 0.05090 0.05470 0.05635 Eigenvalues --- 0.05669 0.05909 0.06292 0.06658 0.07031 Eigenvalues --- 0.07579 0.08069 0.08293 0.09320 0.12264 Eigenvalues --- 0.14799 0.15711 0.15908 0.15990 0.15995 Eigenvalues --- 0.16000 0.16005 0.16007 0.16008 0.16026 Eigenvalues --- 0.16040 0.16060 0.16177 0.16577 0.17171 Eigenvalues --- 0.17912 0.19334 0.20052 0.21382 0.22084 Eigenvalues --- 0.22598 0.22960 0.23446 0.23747 0.24009 Eigenvalues --- 0.24167 0.24317 0.24770 0.24930 0.24984 Eigenvalues --- 0.25221 0.25271 0.25949 0.26065 0.27339 Eigenvalues --- 0.28143 0.28521 0.29596 0.29948 0.31126 Eigenvalues --- 0.32349 0.33334 0.33498 0.34081 0.34265 Eigenvalues --- 0.34452 0.34535 0.34647 0.34861 0.35258 Eigenvalues --- 0.35370 0.35383 0.35460 0.35541 0.35638 Eigenvalues --- 0.35718 0.35808 0.35932 0.36076 0.36388 Eigenvalues --- 0.36855 0.41340 0.41532 0.42091 0.42308 Eigenvalues --- 0.43207 0.43663 0.44924 0.45208 0.46088 Eigenvalues --- 0.46614 0.46816 0.47055 0.47304 0.47540 Eigenvalues --- 0.47986 0.48411 0.48833 0.50596 0.51259 Eigenvalues --- 0.52342 0.53133 0.54533 0.55425 0.58738 Eigenvalues --- 0.62911 0.64144 1.22235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.30128447D-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= 1.08568130D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 -0.00000 0.00000 -0.00000 -0.00000 3.31968 R2 3.23348 0.00000 0.00000 0.00000 0.00000 3.23348 R3 2.56593 -0.00000 0.00000 -0.00000 -0.00000 2.56593 R4 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R5 2.66688 -0.00000 0.00000 -0.00000 -0.00000 2.66688 R6 1.84052 -0.00000 0.00000 -0.00000 -0.00000 1.84052 R7 2.57175 -0.00000 0.00000 -0.00000 -0.00000 2.57175 R8 2.73715 -0.00000 0.00000 -0.00000 -0.00000 2.73715 R9 2.54394 -0.00000 0.00000 -0.00000 -0.00000 2.54394 R10 2.45781 -0.00000 0.00000 0.00000 0.00000 2.45781 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50968 0.00000 0.00000 0.00000 0.00000 2.50968 R13 2.50310 0.00000 0.00000 0.00000 0.00000 2.50310 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.20956 0.00000 0.00000 0.00000 0.00000 2.20956 R16 2.94507 -0.00000 0.00000 -0.00000 -0.00000 2.94507 R17 2.92150 -0.00000 0.00000 0.00000 0.00000 2.92150 R18 2.89039 0.00000 0.00000 0.00000 0.00000 2.89039 R19 2.88150 -0.00000 0.00000 -0.00000 -0.00000 2.88150 R20 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R21 2.07137 -0.00000 0.00000 -0.00000 -0.00000 2.07137 R22 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 R23 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R24 2.63601 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63915 -0.00000 0.00000 -0.00000 -0.00000 2.63915 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R28 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R29 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R30 2.62860 0.00000 0.00000 0.00000 0.00000 2.62860 R31 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R32 2.60152 0.00000 0.00000 0.00000 0.00000 2.60152 R33 2.76657 0.00000 0.00000 0.00000 0.00000 2.76657 R34 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R39 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R40 2.65371 -0.00000 0.00000 0.00000 0.00000 2.65371 R41 2.65280 0.00000 0.00000 0.00000 0.00000 2.65280 R42 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R43 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R44 2.05164 0.00000 0.00000 0.00000 0.00000 2.05164 R45 2.61667 -0.00000 0.00000 -0.00000 -0.00000 2.61667 R46 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R47 2.65437 -0.00000 0.00000 -0.00000 -0.00000 2.65437 R48 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R49 2.65210 -0.00000 0.00000 -0.00000 -0.00000 2.65210 R50 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R51 2.69064 -0.00000 0.00000 -0.00000 -0.00000 2.69064 A1 1.55719 -0.00000 0.00000 -0.00000 -0.00000 1.55719 A2 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A3 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A4 1.91172 0.00000 0.00000 0.00000 0.00000 1.91172 A5 2.26802 -0.00000 0.00000 -0.00000 -0.00000 2.26802 A6 1.95172 0.00000 0.00000 0.00000 0.00000 1.95172 A7 1.77971 -0.00000 0.00000 -0.00000 -0.00000 1.77971 A8 1.78497 -0.00000 0.00000 -0.00000 -0.00000 1.78497 A9 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A10 1.89863 -0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93349 0.00000 0.00000 -0.00000 -0.00000 1.93349 A12 1.92271 0.00000 0.00000 0.00000 0.00000 1.92271 A13 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A14 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93741 A16 1.95733 0.00000 0.00000 0.00000 0.00000 1.95733 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92930 0.00000 0.00000 -0.00000 -0.00000 1.92930 A19 1.90814 0.00000 0.00000 -0.00000 -0.00000 1.90814 A20 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A21 1.93298 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0.00000 0.00000 -2.92960 D47 1.25267 0.00000 0.00000 0.00000 0.00000 1.25267 D48 -3.05159 -0.00000 0.00000 0.00000 0.00000 -3.05159 D49 0.08049 -0.00000 0.00000 -0.00000 -0.00000 0.08049 D50 1.17776 0.00000 0.00000 0.00000 0.00000 1.17777 D51 -1.97334 0.00000 0.00000 0.00000 0.00000 -1.97334 D52 -0.94566 -0.00000 0.00000 0.00000 0.00000 -0.94566 D53 2.18642 -0.00000 0.00000 -0.00000 -0.00000 2.18642 D54 1.11831 0.00000 0.00000 0.00000 0.00000 1.11831 D55 -0.97985 0.00000 0.00000 0.00000 0.00000 -0.97984 D56 -3.07389 0.00000 0.00000 0.00000 0.00000 -3.07389 D57 -1.06522 0.00000 0.00000 0.00001 0.00001 -1.06521 D58 3.11981 0.00000 0.00000 0.00001 0.00001 3.11982 D59 1.02577 0.00000 0.00000 0.00001 0.00001 1.02577 D60 -3.13051 0.00000 0.00000 0.00000 0.00000 -3.13050 D61 1.05452 0.00000 0.00000 0.00000 0.00000 1.05452 D62 -1.03952 0.00000 0.00000 0.00000 0.00000 -1.03952 D63 1.78231 -0.00000 0.00000 -0.00000 -0.00000 1.78231 D64 -1.35275 0.00000 0.00000 0.00000 0.00000 -1.35275 D65 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0.00000 -3.14131 D120 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D121 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D122 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D123 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.120446D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755579 -1.464859 2.590331 2 9 0 -3.558756 -1.029022 1.726996 3 9 0 -6.952115 -0.992205 -1.506645 4 8 0 -0.809195 0.388076 -1.204965 5 7 0 -2.246223 1.997528 0.858428 6 7 0 1.598335 -1.026740 0.198300 7 7 0 -2.024845 2.787057 -0.227718 8 7 0 -3.926049 3.413369 0.842353 9 7 0 8.787174 0.604625 -1.729228 10 6 0 -1.522310 -0.149299 -0.112115 11 6 0 -0.843691 -1.505746 0.246135 12 6 0 -1.418486 0.829717 1.079872 13 6 0 -2.986492 -0.388298 -0.484279 14 6 0 -0.758310 -2.413769 -0.975872 15 6 0 0.514419 -1.315232 0.856707 16 6 0 -3.938908 -0.815343 0.441098 17 6 0 -3.442289 -0.174643 -1.786979 18 6 0 2.686256 -0.898611 1.033710 19 6 0 -5.272701 -1.025098 0.132711 20 6 0 -4.770216 -0.373123 -2.150420 21 6 0 -3.386302 2.376686 1.465640 22 6 0 2.412294 -1.099344 2.367822 23 6 0 -5.664273 -0.796199 -1.178540 24 6 0 3.994187 -0.576521 0.460228 25 6 0 -3.061310 3.616127 -0.181432 26 6 0 5.137385 -0.443286 1.264810 27 6 0 4.122969 -0.394203 -0.925712 28 6 0 6.367762 -0.140106 0.709611 29 6 0 5.349231 -0.090887 -1.492826 30 6 0 6.484962 0.038838 -0.678638 31 6 0 7.749038 0.349758 -1.255458 32 1 0 -1.485154 -1.973752 1.001767 33 1 0 -0.376944 1.148103 1.181591 34 1 0 -1.740455 0.372540 2.016450 35 1 0 -0.113626 -1.967412 -1.734281 36 1 0 -1.748821 -2.572399 -1.409959 37 1 0 -0.344521 -3.386257 -0.700306 38 1 0 -1.061168 1.326425 -1.272884 39 1 0 -2.720511 0.151437 -2.528265 40 1 0 -5.976269 -1.351912 0.888058 41 1 0 -5.112689 -0.205120 -3.164737 42 1 0 -3.766795 1.878323 2.346788 43 1 0 3.085528 -1.062360 3.212431 44 1 0 -3.184816 4.399620 -0.915848 45 1 0 5.066618 -0.578596 2.339702 46 1 0 3.241240 -0.494716 -1.549130 47 1 0 7.244444 -0.039986 1.340694 48 1 0 5.438416 0.047635 -2.565217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421401 0.000000 3 F 8.741691 4.687502 0.000000 4 O 4.504016 4.262000 6.303305 0.000000 5 N 4.898819 3.411328 6.056195 2.985461 0.000000 6 N 2.573713 5.378894 8.718843 3.125229 4.935848 7 N 5.809556 4.553707 6.340068 2.861455 1.360910 8 N 6.983564 4.544483 5.838145 4.801946 2.196970 9 N 9.351357 12.924251 15.821650 9.613118 11.418055 10 C 3.771298 2.881554 5.669037 1.411250 2.464726 11 C 2.838061 3.129184 6.375641 2.386093 3.822947 12 C 3.503302 2.907651 6.374207 2.405569 1.448437 13 C 4.961382 2.372287 4.139577 2.421316 2.836024 14 C 3.988746 4.131043 6.376973 2.811655 5.003807 15 C 1.756701 4.174934 7.838297 2.983908 4.312253 16 C 5.203776 1.357832 3.592269 3.735351 3.309320 17 C 6.200613 3.618224 3.614674 2.754738 3.625890 18 C 2.543859 6.284730 9.967967 4.345735 5.722560 19 C 6.524833 2.340805 2.347126 4.869223 4.338492 20 C 7.362134 4.114874 2.357624 4.142825 4.587341 21 C 5.759998 3.420072 5.735758 4.210485 1.346198 22 C 1.711086 6.005751 10.134847 5.035397 5.794020 23 C 7.474356 3.595768 1.343356 4.997499 4.861813 24 C 3.976816 7.671793 11.129371 5.174533 6.762175 25 C 6.933090 5.046480 6.175052 4.066935 2.089388 26 C 4.690505 8.728091 12.415244 6.492516 7.787193 27 C 4.984795 8.151610 11.106420 5.001618 7.033501 28 C 6.065367 10.018034 13.529855 7.446697 8.876506 29 C 6.297747 9.518381 12.334329 6.183727 8.220754 30 C 6.765581 10.382854 13.501987 7.321455 9.079241 31 C 8.184827 11.775494 14.764412 8.558467 10.348376 32 H 2.793455 2.391296 6.094524 3.302244 4.046089 33 H 3.177220 3.893747 7.418921 2.541678 2.078500 34 H 3.152072 2.313953 6.437090 3.353357 2.058495 35 H 4.439633 4.972920 6.911423 2.512432 5.195273 36 H 4.847782 3.936796 5.438808 3.112769 5.126132 37 H 3.966142 4.666868 7.074035 3.836169 5.918722 38 H 5.100615 4.559096 6.335136 0.973963 2.529274 39 H 6.394970 4.494818 4.500899 2.336718 3.886219 40 H 6.944657 2.579233 2.610798 5.840116 5.013270 41 H 8.315306 5.198324 2.598511 4.765779 5.408710 42 H 5.629214 2.979946 5.764992 4.856253 2.131095 43 H 2.444929 6.808387 11.091838 6.065148 6.582690 44 H 7.887466 6.049347 6.604040 4.671151 3.130345 45 H 4.408326 8.658832 12.625981 6.929956 7.893556 46 H 4.924919 7.566929 10.205576 4.159782 6.489981 47 H 6.759972 10.855255 14.510560 8.457229 9.718889 48 H 7.127151 10.026534 12.479066 6.403033 8.635804 6 7 8 9 10 6 N 0.000000 7 N 5.277686 0.000000 8 N 7.116754 2.269779 0.000000 9 N 7.619457 11.131814 13.271327 0.000000 10 C 3.256484 2.981290 4.402451 10.462739 0.000000 11 C 2.489021 4.477478 5.835588 10.055311 1.558465 12 C 3.650317 2.430770 3.608260 10.587597 1.545990 13 C 4.679120 3.327682 4.134657 11.880868 1.529528 14 C 2.975954 5.404852 6.877212 10.039647 2.541179 15 C 1.300616 4.944958 6.486727 8.877578 2.538953 16 C 5.546594 4.133793 4.247726 12.987679 2.567023 17 C 5.484095 3.634846 4.474509 12.254402 2.547966 18 C 1.377643 6.113086 7.896352 6.864018 4.425654 19 C 6.871350 5.021056 4.692233 14.275956 3.859067 20 C 6.819248 4.606580 4.899676 13.599126 3.841052 21 C 6.167339 2.211206 1.324584 12.709874 3.513457 22 C 2.318324 6.444311 7.928823 7.767137 4.746976 23 C 7.395561 5.195116 4.982559 14.529622 4.325691 24 C 2.451818 6.929334 8.876676 5.400143 5.562539 25 C 6.588832 1.328067 1.355368 12.322800 4.068386 26 C 3.742023 7.997517 9.858909 4.835633 6.806900 27 C 2.835010 6.957242 9.078014 4.837159 5.708861 28 C 4.878011 8.937713 10.890700 3.515127 7.932752 29 C 4.219591 8.016237 10.186447 3.515547 7.009126 30 C 5.077755 8.953928 11.049435 2.593075 8.029492 31 C 6.468331 10.125485 12.251293 1.169249 9.354901 32 H 3.324198 4.946534 5.916455 10.937417 2.137929 33 H 3.098150 2.718069 4.224057 9.630643 2.160738 34 H 4.051071 3.308634 3.924533 11.176535 2.202429 35 H 2.747825 5.341110 7.080001 9.264969 2.814488 36 H 4.022314 5.495239 6.755934 11.009205 2.758101 37 H 3.185828 6.415343 7.838498 10.018666 3.494431 38 H 3.843791 2.038256 4.127603 9.885296 1.933339 39 H 5.241631 3.566926 4.842994 11.544291 2.713653 40 H 7.612892 5.830075 5.187812 15.120763 4.720633 41 H 7.551352 5.207109 5.527960 13.997234 4.713007 42 H 6.468386 3.238560 2.155237 13.260406 3.898099 43 H 3.361249 7.264196 8.649371 7.727069 5.754863 44 H 7.318828 2.102241 2.147881 12.585393 4.909438 45 H 4.100661 8.258820 9.952181 5.639037 7.043413 46 H 2.456765 6.344116 8.506606 5.656711 4.987557 47 H 5.844425 9.816914 11.702731 3.495706 8.886989 48 H 4.851549 8.286652 10.518218 3.496183 7.382967 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527602 0.000000 14 C 1.524827 3.896423 3.051064 0.000000 15 C 1.501185 2.895985 3.861843 2.486959 0.000000 16 C 3.177269 3.076814 1.394915 3.831315 4.500527 17 C 3.557822 3.650116 1.396577 3.588220 4.893420 18 C 3.667345 4.454005 5.894471 4.266047 2.218509 19 C 4.456458 4.380916 2.452130 4.851504 5.839444 20 C 4.737500 4.807879 2.440886 4.651794 6.152865 21 C 4.798472 2.532633 3.406929 5.984628 5.405246 22 C 3.907449 4.478278 6.147110 4.791736 2.435571 23 C 5.076531 5.076489 2.796228 5.169728 6.525938 24 C 4.930959 5.626588 7.046801 5.293778 3.579340 25 C 5.597699 3.471864 4.016558 6.503429 6.179149 26 C 6.159528 6.680882 8.310218 6.607774 4.722145 27 C 5.222687 6.018976 7.123155 5.282806 4.128795 28 C 7.354239 7.855145 9.433401 7.667548 5.971950 29 C 6.586205 7.298512 8.401780 6.554776 5.513143 30 C 7.546528 8.135252 9.483072 7.653013 6.311748 31 C 8.918109 9.472466 10.788469 8.949314 7.718364 32 H 1.096122 2.805349 2.641214 2.152434 2.110209 33 H 2.852340 1.093858 3.456211 4.181747 2.639715 34 H 2.732427 1.090804 2.895709 4.205011 3.045987 35 H 2.160596 4.176846 3.508485 1.090887 2.744631 36 H 2.167869 4.228803 2.675633 1.093027 3.441003 37 H 2.163618 4.700731 4.001804 1.092196 2.729691 38 H 3.221166 2.431019 2.696118 3.764172 3.741121 39 H 3.737112 3.895380 2.130714 3.583356 4.906519 40 H 5.174851 5.056647 3.427918 5.641708 6.490867 41 H 5.616940 5.721427 3.426240 5.350689 7.004906 42 H 4.940567 2.866916 3.709634 6.205893 5.545082 43 H 4.943103 5.330469 7.140690 5.843225 3.496281 44 H 6.457895 4.455000 4.811418 7.232828 7.034616 45 H 6.338327 6.754783 8.536022 6.949149 4.844009 46 H 4.575130 5.511698 6.319009 4.473006 3.727848 47 H 8.292433 8.710383 10.398265 8.662875 6.866858 48 H 7.055605 7.804834 8.689040 6.854483 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652137 6.785241 0.000000 19 C 1.384956 2.785479 8.010793 0.000000 20 C 2.757281 1.390997 8.124888 2.426983 0.000000 21 C 3.397662 4.134240 6.913039 4.111853 4.748953 22 C 6.643094 7.238342 1.376664 8.003773 8.516476 23 C 2.366533 2.386157 8.639206 1.387481 1.386680 24 C 7.936713 7.778986 1.464004 9.283518 9.147219 25 C 4.560226 4.134351 7.409046 5.150720 4.765647 26 C 9.121186 9.110236 2.503749 10.487614 10.479947 27 C 8.187759 7.617291 2.481513 9.476123 8.977143 28 C 10.332255 10.122809 3.772778 11.688302 11.501680 29 C 9.514959 8.796839 3.758622 10.786129 10.144718 30 C 10.518579 9.991211 4.270961 11.833549 11.358472 31 C 11.867765 11.216208 5.694776 13.167495 12.572002 32 H 2.770771 3.852827 4.307855 4.000089 4.825964 33 H 4.134131 4.467482 3.687018 5.458149 5.719900 34 H 2.953980 4.202585 4.709286 4.240122 5.205600 35 H 4.548881 3.781111 4.079639 5.566836 4.939510 36 H 3.363055 2.959597 5.333197 4.146288 3.809715 37 H 4.564211 4.592548 4.287284 5.527744 5.546944 38 H 3.975714 2.861335 4.930959 5.024179 4.173197 39 H 3.352056 1.084803 6.559223 3.870233 2.149238 40 H 2.153721 3.868182 8.675600 1.082757 3.412467 41 H 3.840857 2.165498 8.884336 3.401637 1.083675 42 H 3.304106 4.626878 7.146847 3.949652 5.128425 43 H 7.555396 8.270099 2.221048 8.907641 9.536663 44 H 5.441121 4.663586 8.145031 5.906463 5.178487 45 H 9.206533 9.465420 2.733888 10.581668 10.815115 46 H 7.457770 6.695415 2.672490 8.694658 8.034909 47 H 11.246236 11.135832 4.648500 12.613826 12.516027 48 H 9.885185 8.917510 4.628395 11.097640 10.225716 21 22 23 24 25 21 C 0.000000 22 C 6.820589 0.000000 23 C 4.716782 8.826071 0.000000 24 C 8.012734 2.532715 9.798963 0.000000 25 C 2.086787 7.661248 5.219029 8.232258 0.000000 26 C 8.980302 3.012170 11.080177 1.404281 9.262238 27 C 8.353774 3.777698 9.798757 1.403800 8.261390 28 C 10.101861 4.394943 12.196944 2.426213 10.188752 29 C 9.547302 4.954512 11.040540 2.426192 9.284337 30 C 10.368477 5.211813 12.188154 2.807069 10.206641 31 C 11.640816 6.611270 13.462394 4.230895 11.343999 32 H 4.770309 4.221469 4.858540 5.680554 5.927139 33 H 3.262872 3.773329 6.107895 4.754102 3.892917 34 H 2.651190 4.419868 5.193291 6.017364 4.134756 35 H 6.310395 4.895004 5.700024 4.860512 6.502007 36 H 5.953474 5.810026 4.305718 6.361074 6.444359 37 H 6.866969 4.716292 5.936066 5.297720 7.528849 38 H 3.742834 5.586057 5.069814 5.672874 3.230259 39 H 4.620204 7.202903 3.374242 7.385674 4.198553 40 H 4.576458 8.521824 2.162633 10.009708 5.858516 41 H 5.575529 9.382655 2.144435 9.808848 5.264047 42 H 1.081463 6.859162 4.814710 8.355730 3.147947 43 H 7.534116 1.080729 9.793390 2.938762 8.437427 44 H 3.131189 8.505806 5.763093 8.842718 1.080963 45 H 8.997196 2.705070 11.295017 2.163916 9.487626 46 H 7.826755 4.049104 8.918318 2.147357 7.647991 47 H 10.902692 5.052416 13.173966 3.409877 11.040499 48 H 9.977371 5.899818 11.220724 3.410086 9.521655 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413586 2.414038 1.404632 1.403430 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423827 32 H 6.802172 6.136871 8.069442 7.515118 8.390293 33 H 5.739971 5.202754 6.882827 6.440240 7.195600 34 H 6.966722 6.604843 8.228840 7.924231 8.662120 35 H 6.236235 4.591024 7.163801 5.781216 6.977161 36 H 7.688130 6.281476 8.734274 7.519781 8.668827 37 H 6.524879 5.381604 7.588155 6.626188 7.640260 38 H 6.927758 5.473241 7.827516 6.568894 7.678221 39 H 8.745722 7.049760 9.652230 8.139508 9.390129 40 H 11.157098 10.305414 12.404653 11.641553 12.636098 41 H 11.168779 9.505070 12.116747 10.595287 11.863629 42 H 9.265256 8.838666 10.462488 10.085751 10.845987 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872590 8.739826 10.700607 9.660617 10.610245 45 H 1.085683 3.404027 2.131301 3.873758 3.391651 46 H 3.393563 1.084527 3.873345 2.147063 3.400613 47 H 2.146651 3.873716 1.084832 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785911 0.000000 33 H 8.521041 3.317595 0.000000 34 H 10.037747 2.569017 1.776977 0.000000 35 H 8.210970 3.060569 4.275286 4.710619 0.000000 36 H 9.938420 2.498864 4.737120 4.518077 1.773430 37 H 8.931500 2.488628 4.909481 4.843341 1.770745 38 H 8.864192 4.030505 2.554292 3.491568 3.458336 39 H 10.548499 4.301588 4.499853 4.654443 3.451924 40 H 13.995513 4.535386 6.139110 4.710534 6.451827 41 H 13.014501 5.800588 6.568794 6.208893 5.490219 42 H 12.162529 4.674768 3.658141 2.546088 6.692567 43 H 6.610932 5.158372 4.582485 5.174883 5.960173 44 H 11.664728 6.869204 4.780770 5.186707 7.116258 45 H 4.580654 6.830977 5.827099 6.880799 6.735063 46 H 4.595609 5.570764 4.821508 6.187307 3.668547 47 H 2.673298 8.947637 7.715078 9.019713 8.204367 48 H 2.673148 8.046440 7.004856 8.522525 5.964566 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961375 4.801125 0.000000 39 H 3.100657 4.637029 2.389561 0.000000 40 H 4.964049 6.195002 6.000115 4.952906 0.000000 41 H 4.472009 6.239269 4.726474 2.500948 4.299540 42 H 6.163952 6.979438 4.552696 5.276646 4.176612 43 H 6.856941 5.698706 6.558920 8.254634 9.359632 44 H 7.135494 8.290574 3.752583 4.567551 6.642771 45 H 8.030281 6.812124 7.364078 9.212461 11.164705 46 H 5.407110 4.683929 4.680126 6.076075 9.572728 47 H 9.739509 8.541405 8.813686 10.691390 13.293355 48 H 7.736638 6.979388 6.749076 8.159671 12.007451 41 42 43 44 45 41 H 0.000000 42 H 6.043929 0.000000 43 H 10.421799 7.506750 0.000000 44 H 5.475200 4.164184 9.284025 0.000000 45 H 11.578282 9.168735 2.218197 10.171893 0.000000 46 H 8.513646 8.361940 4.797804 8.102454 4.296749 47 H 13.153893 11.222278 4.673888 11.557316 2.455818 48 H 10.571146 10.593164 6.336354 9.798996 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480758 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935726 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6128412211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1528 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2349 2242. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000597 -0.000004828 -0.000002212 2 9 -0.000000384 -0.000003259 -0.000002663 3 9 0.000000502 0.000002316 -0.000003452 4 8 0.000000291 0.000002224 0.000000578 5 7 -0.000000455 -0.000002126 0.000002825 6 7 0.000000036 -0.000000568 -0.000001160 7 7 0.000000161 0.000000574 0.000004710 8 7 -0.000000389 -0.000001881 0.000004775 9 7 0.000000440 0.000003290 0.000003737 10 6 0.000000218 0.000000025 -0.000000413 11 6 -0.000000097 -0.000000432 -0.000002672 12 6 -0.000000533 -0.000002114 0.000001263 13 6 0.000000049 0.000000752 -0.000001158 14 6 0.000000376 0.000001519 -0.000004263 15 6 -0.000000282 -0.000001144 -0.000001864 16 6 -0.000000173 -0.000000945 -0.000002206 17 6 0.000000425 0.000002931 -0.000001206 18 6 -0.000000293 -0.000001813 -0.000000588 19 6 0.000000052 -0.000000473 -0.000003082 20 6 0.000000549 0.000003517 -0.000001751 21 6 -0.000000266 -0.000002374 0.000003849 22 6 -0.000000664 -0.000003859 -0.000001003 23 6 0.000000332 0.000001807 -0.000002832 24 6 -0.000000097 -0.000000709 0.000000348 25 6 -0.000000321 0.000000269 0.000005586 26 6 -0.000000347 -0.000002049 0.000000876 27 6 0.000000239 0.000001763 0.000000638 28 6 -0.000000263 -0.000001071 0.000001861 29 6 0.000000341 0.000002788 0.000001538 30 6 0.000000173 0.000001369 0.000002072 31 6 0.000000435 0.000002601 0.000002922 32 1 -0.000000254 -0.000001877 -0.000003605 33 1 -0.000000425 -0.000002086 0.000002076 34 1 -0.000000583 -0.000003683 0.000000423 35 1 0.000000573 0.000003021 -0.000003291 36 1 0.000000520 0.000002348 -0.000004770 37 1 0.000000328 0.000001181 -0.000005828 38 1 0.000000347 0.000002179 0.000002147 39 1 0.000000716 0.000004281 -0.000000285 40 1 -0.000000198 -0.000001831 -0.000003832 41 1 0.000000898 0.000005300 -0.000001580 42 1 -0.000000736 -0.000004308 0.000002467 43 1 -0.000000867 -0.000005503 -0.000000797 44 1 0.000000074 0.000001421 0.000007015 45 1 -0.000000643 -0.000003924 0.000000600 46 1 0.000000439 0.000002798 0.000000248 47 1 -0.000000360 -0.000002086 0.000002177 48 1 0.000000712 0.000004670 0.000001783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007015 RMS 0.000002265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000058 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 26 DE= 8.69D-11 DEPred=-9.12D-12 R=-9.52D+00 Trust test=-9.52D+00 RLast= 3.86D-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 0 Eigenvalues --- 0.00112 0.00210 0.00290 0.00458 0.00493 Eigenvalues --- 0.00586 0.00976 0.01316 0.01504 0.01516 Eigenvalues --- 0.01573 0.01802 0.01882 0.02029 0.02042 Eigenvalues --- 0.02115 0.02123 0.02132 0.02152 0.02171 Eigenvalues --- 0.02173 0.02197 0.02208 0.02213 0.02233 Eigenvalues --- 0.02239 0.02258 0.02265 0.02273 0.02365 Eigenvalues --- 0.02385 0.02458 0.02734 0.03214 0.03879 Eigenvalues --- 0.04737 0.04987 0.05112 0.05474 0.05634 Eigenvalues --- 0.05669 0.05915 0.06325 0.06660 0.07037 Eigenvalues --- 0.07627 0.08102 0.08304 0.09320 0.12260 Eigenvalues --- 0.14753 0.15710 0.15906 0.15990 0.15995 Eigenvalues --- 0.16000 0.16005 0.16006 0.16008 0.16025 Eigenvalues --- 0.16041 0.16061 0.16183 0.16623 0.17207 Eigenvalues --- 0.17945 0.19319 0.20031 0.21383 0.22093 Eigenvalues --- 0.22582 0.22973 0.23447 0.23754 0.24064 Eigenvalues --- 0.24163 0.24281 0.24770 0.24919 0.24985 Eigenvalues --- 0.25218 0.25271 0.26006 0.26081 0.27319 Eigenvalues --- 0.28024 0.28545 0.29580 0.29969 0.31443 Eigenvalues --- 0.32355 0.33334 0.33388 0.34098 0.34266 Eigenvalues --- 0.34460 0.34535 0.34646 0.34859 0.35261 Eigenvalues --- 0.35372 0.35386 0.35463 0.35540 0.35632 Eigenvalues --- 0.35709 0.35797 0.35932 0.36049 0.36356 Eigenvalues --- 0.36850 0.41421 0.41662 0.42066 0.42352 Eigenvalues --- 0.43214 0.43886 0.44914 0.45216 0.46070 Eigenvalues --- 0.46597 0.46803 0.47066 0.47294 0.47533 Eigenvalues --- 0.48007 0.48428 0.48847 0.50535 0.51175 Eigenvalues --- 0.52358 0.53145 0.54543 0.55449 0.58712 Eigenvalues --- 0.62947 0.64095 1.22224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.41173016D-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= 1.11773860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 -0.00000 0.00000 0.00000 0.00000 3.31968 R2 3.23348 -0.00000 0.00000 -0.00000 -0.00000 3.23348 R3 2.56593 -0.00000 0.00000 -0.00000 -0.00000 2.56593 R4 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R5 2.66688 0.00000 0.00000 0.00000 0.00000 2.66688 R6 1.84052 0.00000 0.00000 0.00000 0.00000 1.84052 R7 2.57175 0.00000 0.00000 0.00000 0.00000 2.57175 R8 2.73715 -0.00000 0.00000 -0.00000 -0.00000 2.73715 R9 2.54394 0.00000 0.00000 0.00000 0.00000 2.54394 R10 2.45781 -0.00000 0.00000 -0.00000 -0.00000 2.45781 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50968 0.00000 0.00000 0.00000 0.00000 2.50968 R13 2.50310 0.00000 0.00000 0.00000 0.00000 2.50310 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.20956 -0.00000 0.00000 -0.00000 -0.00000 2.20956 R16 2.94507 0.00000 0.00000 0.00000 0.00000 2.94507 R17 2.92150 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89039 0.00000 0.00000 0.00000 0.00000 2.89039 R19 2.88150 0.00000 0.00000 0.00000 0.00000 2.88151 R20 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R21 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 R22 2.06709 -0.00000 0.00000 -0.00000 -0.00000 2.06709 R23 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R24 2.63601 -0.00000 0.00000 -0.00000 -0.00000 2.63601 R25 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R28 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R29 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R30 2.62860 0.00000 0.00000 -0.00000 -0.00000 2.62860 R31 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R32 2.60152 -0.00000 0.00000 -0.00000 -0.00000 2.60152 R33 2.76657 -0.00000 0.00000 -0.00000 -0.00000 2.76657 R34 2.62196 0.00000 0.00000 -0.00000 -0.00000 2.62196 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R39 2.04228 -0.00000 0.00000 0.00000 0.00000 2.04228 R40 2.65371 -0.00000 0.00000 -0.00000 -0.00000 2.65371 R41 2.65280 0.00000 0.00000 0.00000 0.00000 2.65280 R42 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R43 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R44 2.05164 -0.00000 0.00000 -0.00000 -0.00000 2.05164 R45 2.61667 0.00000 0.00000 0.00000 0.00000 2.61667 R46 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R47 2.65437 0.00000 0.00000 0.00000 0.00000 2.65437 R48 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R49 2.65210 0.00000 0.00000 0.00000 0.00000 2.65210 R50 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R51 2.69064 0.00000 0.00000 0.00000 0.00000 2.69064 A1 1.55719 0.00000 0.00000 -0.00000 -0.00000 1.55719 A2 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A3 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A4 1.91172 -0.00000 0.00000 -0.00000 -0.00000 1.91172 A5 2.26802 0.00000 0.00000 0.00000 0.00000 2.26802 A6 1.95172 -0.00000 0.00000 0.00000 0.00000 1.95172 A7 1.77971 0.00000 0.00000 0.00000 0.00000 1.77971 A8 1.78497 0.00000 0.00000 0.00000 0.00000 1.78497 A9 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A10 1.89863 -0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A12 1.92271 -0.00000 0.00000 -0.00000 -0.00000 1.92271 A13 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93741 0.00000 0.00000 0.00000 0.00000 1.93742 A16 1.95733 -0.00000 0.00000 -0.00000 -0.00000 1.95733 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92930 -0.00000 0.00000 0.00000 0.00000 1.92930 A19 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A20 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A21 1.93298 0.00000 0.00000 -0.00000 -0.00000 1.93298 A22 1.90041 -0.00000 0.00000 -0.00000 -0.00000 1.90041 A23 1.87602 0.00000 0.00000 0.00000 0.00000 1.87602 A24 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A25 1.95711 0.00000 0.00000 0.00000 0.00000 1.95711 A26 1.89990 0.00000 0.00000 0.00000 0.00000 1.89990 A27 2.14127 -0.00000 0.00000 -0.00000 -0.00000 2.14127 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 A30 1.92473 -0.00000 0.00000 -0.00000 -0.00000 1.92473 A31 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A32 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A33 1.89529 0.00000 0.00000 0.00000 0.00000 1.89529 A34 1.89213 0.00000 0.00000 -0.00000 -0.00000 1.89213 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98675 -0.00000 0.00000 -0.00000 -0.00000 1.98675 A37 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A38 2.18488 0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07747 -0.00000 0.00000 -0.00000 -0.00000 2.07747 A40 2.04504 0.00000 0.00000 0.00000 0.00000 2.04504 A41 2.16061 -0.00000 0.00000 -0.00000 -0.00000 2.16061 A42 2.13348 -0.00000 0.00000 -0.00000 -0.00000 2.13348 A43 2.05583 -0.00000 0.00000 -0.00000 -0.00000 2.05583 A44 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A45 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A46 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A47 2.20121 -0.00000 0.00000 0.00000 0.00000 2.20121 A48 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A49 2.11316 -0.00000 0.00000 -0.00000 -0.00000 2.11316 A50 2.12433 -0.00000 0.00000 0.00000 0.00000 2.12433 A51 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A52 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A54 1.93187 -0.00000 0.00000 -0.00000 -0.00000 1.93187 A55 2.13611 0.00000 0.00000 0.00000 0.00000 2.13611 A56 2.21516 0.00000 0.00000 0.00000 0.00000 2.21516 A57 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A58 2.10462 0.00000 0.00000 0.00000 0.00000 2.10462 A59 2.25029 0.00000 0.00000 -0.00000 -0.00000 2.25029 A60 2.06839 -0.00000 0.00000 0.00000 0.00000 2.06839 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12202 -0.00000 0.00000 0.00000 0.00000 2.12202 A64 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A65 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A66 2.01624 -0.00000 0.00000 -0.00000 -0.00000 2.01624 A67 2.11527 0.00000 0.00000 0.00000 0.00000 2.11527 A68 2.15164 0.00000 0.00000 0.00000 0.00000 2.15164 A69 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A70 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A71 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A72 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A73 2.07247 0.00000 0.00000 -0.00000 -0.00000 2.07247 A74 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A75 2.09295 -0.00000 0.00000 0.00000 0.00000 2.09295 A76 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A77 2.08951 -0.00000 0.00000 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1.04752 -0.00000 0.00000 0.00000 0.00000 1.04753 D12 3.10300 -0.00000 0.00000 0.00000 0.00000 3.10300 D13 1.91476 0.00000 0.00000 0.00001 0.00001 1.91477 D14 -2.28410 0.00000 0.00000 0.00001 0.00001 -2.28409 D15 -0.22863 0.00000 0.00000 0.00001 0.00001 -0.22862 D16 -0.02336 0.00000 0.00000 0.00001 0.00001 -0.02335 D17 3.12756 0.00000 0.00000 0.00000 0.00000 3.12756 D18 -2.99012 0.00000 0.00000 0.00000 0.00000 -2.99011 D19 0.16080 -0.00000 0.00000 -0.00000 -0.00000 0.16079 D20 -0.00666 -0.00000 0.00000 -0.00001 -0.00001 -0.00666 D21 3.12881 -0.00000 0.00000 -0.00000 -0.00000 3.12881 D22 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D23 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D24 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00498 D25 3.12784 0.00000 0.00000 0.00000 0.00000 3.12784 D26 0.01868 -0.00000 0.00000 -0.00001 -0.00001 0.01867 D27 -3.13276 0.00000 0.00000 0.00000 0.00000 -3.13276 D28 -0.00833 0.00000 0.00000 0.00000 0.00000 -0.00833 D29 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D30 -0.94160 0.00000 0.00000 0.00001 0.00001 -0.94159 D31 1.22608 0.00000 0.00000 0.00001 0.00001 1.22609 D32 -3.01160 -0.00000 0.00000 0.00001 0.00001 -3.01159 D33 -3.00097 0.00000 0.00000 0.00001 0.00001 -3.00097 D34 -0.83330 0.00000 0.00000 0.00001 0.00001 -0.83329 D35 1.21221 -0.00000 0.00000 0.00001 0.00001 1.21222 D36 1.15486 0.00000 0.00000 0.00001 0.00001 1.15487 D37 -2.96065 0.00000 0.00000 0.00001 0.00001 -2.96064 D38 -0.91514 0.00000 0.00000 0.00001 0.00001 -0.91514 D39 1.28367 -0.00000 0.00000 -0.00000 -0.00000 1.28367 D40 -0.80301 -0.00000 0.00000 -0.00000 -0.00000 -0.80301 D41 -2.90392 -0.00000 0.00000 -0.00000 -0.00000 -2.90392 D42 -2.96136 -0.00000 0.00000 -0.00000 -0.00000 -2.96137 D43 1.23514 0.00000 0.00000 -0.00000 -0.00000 1.23514 D44 -0.86577 0.00000 0.00000 -0.00000 -0.00000 -0.86577 D45 -0.84292 -0.00000 0.00000 -0.00000 -0.00000 -0.84292 D46 -2.92960 -0.00000 0.00000 -0.00000 -0.00000 -2.92960 D47 1.25267 -0.00000 0.00000 -0.00000 -0.00000 1.25267 D48 -3.05159 0.00000 0.00000 -0.00000 -0.00000 -3.05159 D49 0.08049 0.00000 0.00000 -0.00000 -0.00000 0.08048 D50 1.17777 -0.00000 0.00000 -0.00001 -0.00001 1.17776 D51 -1.97334 -0.00000 0.00000 -0.00000 -0.00000 -1.97334 D52 -0.94566 -0.00000 0.00000 -0.00000 -0.00000 -0.94566 D53 2.18642 0.00000 0.00000 -0.00000 -0.00000 2.18642 D54 1.11831 -0.00000 0.00000 -0.00000 -0.00000 1.11831 D55 -0.97984 -0.00000 0.00000 -0.00000 -0.00000 -0.97985 D56 -3.07389 -0.00000 0.00000 -0.00000 -0.00000 -3.07389 D57 -1.06521 -0.00000 0.00000 -0.00000 -0.00000 -1.06522 D58 3.11982 -0.00000 0.00000 -0.00000 -0.00000 3.11981 D59 1.02577 -0.00000 0.00000 -0.00001 -0.00001 1.02577 D60 -3.13050 0.00000 0.00000 -0.00000 -0.00000 -3.13051 D61 1.05452 0.00000 0.00000 -0.00000 -0.00000 1.05452 D62 -1.03952 0.00000 0.00000 -0.00000 -0.00000 -1.03952 D63 1.78231 -0.00000 0.00000 -0.00000 -0.00000 1.78231 D64 -1.35275 -0.00000 0.00000 -0.00001 -0.00001 -1.35276 D65 -2.32869 0.00000 0.00000 -0.00000 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3.13636 D84 -0.00541 -0.00000 0.00000 -0.00000 -0.00000 -0.00541 D85 0.00448 0.00000 0.00000 0.00001 0.00001 0.00448 D86 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D87 -3.13377 0.00000 0.00000 0.00000 0.00000 -3.13377 D88 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D89 -3.13408 -0.00000 0.00000 0.00000 0.00000 -3.13408 D90 0.00721 -0.00000 0.00000 0.00000 0.00000 0.00722 D91 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D92 -3.13786 0.00000 0.00000 0.00000 0.00000 -3.13786 D93 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D95 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D96 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D97 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D98 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D99 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D100 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D101 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D102 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D103 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.13995 -0.00000 0.00000 -0.00000 -0.00000 -3.13995 D106 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D107 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D108 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D110 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D111 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D112 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D113 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D114 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D115 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D116 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D117 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D121 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D122 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D123 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.133162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755573 -1.464858 2.590325 2 9 0 -3.558743 -1.029033 1.726996 3 9 0 -6.952122 -0.992213 -1.506624 4 8 0 -0.809201 0.388079 -1.204976 5 7 0 -2.246219 1.997529 0.858423 6 7 0 1.598336 -1.026742 0.198295 7 7 0 -2.024845 2.787057 -0.227724 8 7 0 -3.926044 3.413372 0.842355 9 7 0 8.787181 0.604618 -1.729214 10 6 0 -1.522311 -0.149298 -0.112123 11 6 0 -0.843691 -1.505744 0.246124 12 6 0 -1.418484 0.829717 1.079864 13 6 0 -2.986496 -0.388298 -0.484280 14 6 0 -0.758305 -2.413764 -0.975885 15 6 0 0.514417 -1.315230 0.856700 16 6 0 -3.938905 -0.815349 0.441102 17 6 0 -3.442301 -0.174640 -1.786976 18 6 0 2.686255 -0.898610 1.033709 19 6 0 -5.272699 -1.025106 0.132722 20 6 0 -4.770229 -0.373123 -2.150410 21 6 0 -3.386292 2.376693 1.465644 22 6 0 2.412288 -1.099337 2.367821 23 6 0 -5.664280 -0.796204 -1.178526 24 6 0 3.994187 -0.576522 0.460230 25 6 0 -3.061311 3.616127 -0.181437 26 6 0 5.137383 -0.443286 1.264815 27 6 0 4.122973 -0.394206 -0.925710 28 6 0 6.367762 -0.140108 0.709619 29 6 0 5.349237 -0.090890 -1.492821 30 6 0 6.484965 0.038835 -0.678630 31 6 0 7.749043 0.349754 -1.255447 32 1 0 -1.485154 -1.973753 1.001753 33 1 0 -0.376942 1.148102 1.181580 34 1 0 -1.740450 0.372539 2.016443 35 1 0 -0.113624 -1.967402 -1.734293 36 1 0 -1.748815 -2.572399 -1.409972 37 1 0 -0.344510 -3.386251 -0.700322 38 1 0 -1.061175 1.326429 -1.272894 39 1 0 -2.720527 0.151443 -2.528266 40 1 0 -5.976261 -1.351925 0.888071 41 1 0 -5.112708 -0.205118 -3.164725 42 1 0 -3.766780 1.878335 2.346797 43 1 0 3.085519 -1.062348 3.212432 44 1 0 -3.184821 4.399617 -0.915855 45 1 0 5.066613 -0.578595 2.339706 46 1 0 3.241245 -0.494719 -1.549130 47 1 0 7.244442 -0.039987 1.340705 48 1 0 5.438425 0.047630 -2.565212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421380 0.000000 3 F 8.741679 4.687502 0.000000 4 O 4.504021 4.262000 6.303306 0.000000 5 N 4.898812 3.411336 6.056197 2.985459 0.000000 6 N 2.573713 5.378884 8.718846 3.125241 4.935848 7 N 5.809553 4.553714 6.340073 2.861451 1.360910 8 N 6.983556 4.544498 5.838152 4.801944 2.196970 9 N 9.351357 12.924243 15.821665 9.613130 11.418056 10 C 3.771297 2.881553 5.669037 1.411250 2.464725 11 C 2.838061 3.129176 6.375639 2.386095 3.822947 12 C 3.503296 2.907652 6.374206 2.405569 1.448437 13 C 4.961376 2.372287 4.139577 2.421317 2.836024 14 C 3.988747 4.131041 6.376979 2.811654 5.003807 15 C 1.756701 4.174920 7.838294 2.983913 4.312249 16 C 5.203762 1.357832 3.592269 3.735352 3.309324 17 C 6.200611 3.618224 3.614674 2.754740 3.625889 18 C 2.543859 6.284716 9.967967 4.345744 5.722556 19 C 6.524818 2.340805 2.347126 4.869224 4.338496 20 C 7.362129 4.114874 2.357623 4.142827 4.587341 21 C 5.759989 3.420090 5.735769 4.210486 1.346198 22 C 1.711086 6.005731 10.134839 5.035402 5.794010 23 C 7.474346 3.595768 1.343356 4.997500 4.861815 24 C 3.976816 7.671780 11.129376 5.174544 6.762172 25 C 6.933085 5.046490 6.175057 4.066930 2.089388 26 C 4.690505 8.728076 12.415246 6.492527 7.787189 27 C 4.984794 8.151601 11.106430 5.001630 7.033501 28 C 6.065367 10.018020 13.529860 7.446708 8.876503 29 C 6.297747 9.518373 12.334343 6.183739 8.220754 30 C 6.765581 10.382844 13.501998 7.321467 9.079240 31 C 8.184827 11.775485 14.764424 8.558479 10.348376 32 H 2.793455 2.391285 6.094516 3.302245 4.046091 33 H 3.177217 3.893745 7.418921 2.541679 2.078499 34 H 3.152063 2.313952 6.437086 3.353358 2.058496 35 H 4.439637 4.972917 6.911432 2.512428 5.195269 36 H 4.847781 3.936799 5.438818 3.112769 5.126137 37 H 3.966143 4.666866 7.074043 3.836167 5.918722 38 H 5.100619 4.559099 6.335139 0.973963 2.529273 39 H 6.394973 4.494817 4.500899 2.336720 3.886216 40 H 6.944639 2.579234 2.610798 5.840117 5.013276 41 H 8.315303 5.198324 2.598511 4.765781 5.408709 42 H 5.629202 2.979970 5.765007 4.856256 2.131095 43 H 2.444929 6.808366 11.091828 6.065152 6.582677 44 H 7.887462 6.049356 6.604043 4.671145 3.130345 45 H 4.408326 8.658815 12.625979 6.929966 7.893550 46 H 4.924918 7.566923 10.205589 4.159795 6.489983 47 H 6.759973 10.855240 14.510564 8.457240 9.718885 48 H 7.127151 10.026528 12.479084 6.403044 8.635806 6 7 8 9 10 6 N 0.000000 7 N 5.277689 0.000000 8 N 7.116755 2.269779 0.000000 9 N 7.619457 11.131820 13.271328 0.000000 10 C 3.256487 2.981289 4.402451 10.462744 0.000000 11 C 2.489021 4.477477 5.835589 10.055311 1.558465 12 C 3.650316 2.430770 3.608260 10.587596 1.545990 13 C 4.679124 3.327682 4.134659 11.880876 1.529528 14 C 2.975951 5.404850 6.877214 10.039643 2.541180 15 C 1.300616 4.944955 6.486723 8.877578 2.538952 16 C 5.546592 4.133797 4.247734 12.987681 2.567023 17 C 5.484105 3.634845 4.474508 12.254420 2.547967 18 C 1.377643 6.113086 7.896347 6.864018 4.425656 19 C 6.871348 5.021062 4.692243 14.275960 3.859067 20 C 6.819257 4.606581 4.899676 13.599146 3.841052 21 C 6.167339 2.211206 1.324584 12.709871 3.513461 22 C 2.318324 6.444304 7.928810 7.767138 4.746974 23 C 7.395565 5.195119 4.982565 14.529635 4.325691 24 C 2.451818 6.929336 8.876673 5.400143 5.562541 25 C 6.588835 1.328067 1.355368 12.322807 4.068384 26 C 3.742023 7.997518 9.858904 4.835633 6.806902 27 C 2.835010 6.957246 9.078015 4.837159 5.708864 28 C 4.878011 8.937715 10.890696 3.515127 7.932755 29 C 4.219591 8.016242 10.186448 3.515548 7.009131 30 C 5.077755 8.953932 11.049434 2.593075 8.029495 31 C 6.468331 10.125490 12.251293 1.169248 9.354905 32 H 3.324197 4.946534 5.916457 10.937416 2.137929 33 H 3.098148 2.718069 4.224056 9.630641 2.160737 34 H 4.051067 3.308635 3.924534 11.176531 2.202429 35 H 2.747826 5.341104 7.079999 9.264969 2.814487 36 H 4.022313 5.495241 6.755942 11.009204 2.758104 37 H 3.185819 6.415341 7.838501 10.018654 3.494432 38 H 3.843802 2.038253 4.127600 9.885310 1.933340 39 H 5.241645 3.566921 4.842988 11.544315 2.713653 40 H 7.612887 5.830082 5.187825 15.120763 4.720632 41 H 7.551364 5.207109 5.527959 13.997260 4.713008 42 H 6.468385 3.238560 2.155238 13.260398 3.898105 43 H 3.361249 7.264187 8.649355 7.727069 5.754861 44 H 7.318832 2.102241 2.147881 12.585405 4.909435 45 H 4.100661 8.258819 9.952173 5.639037 7.043415 46 H 2.456765 6.344121 8.506609 5.656711 4.987562 47 H 5.844424 9.816916 11.702726 3.495706 8.886992 48 H 4.851549 8.286658 10.518222 3.496184 7.382972 11 12 13 14 15 11 C 0.000000 12 C 2.545562 0.000000 13 C 2.524636 2.527601 0.000000 14 C 1.524827 3.896423 3.051069 0.000000 15 C 1.501185 2.895981 3.861842 2.486960 0.000000 16 C 3.177265 3.076813 1.394914 3.831318 4.500520 17 C 3.557824 3.650116 1.396577 3.588228 4.893423 18 C 3.667344 4.454000 5.894472 4.266046 2.218509 19 C 4.456455 4.380916 2.452130 4.851508 5.839438 20 C 4.737501 4.807878 2.440886 4.651802 6.152867 21 C 4.798476 2.532634 3.406937 5.984636 5.405242 22 C 3.907449 4.478269 6.147106 4.791737 2.435571 23 C 5.076530 5.076488 2.796228 5.169734 6.525935 24 C 4.930959 5.626585 7.046805 5.293776 3.579340 25 C 5.597697 3.471865 4.016557 6.503428 6.179146 26 C 6.159528 6.680878 8.310220 6.607772 4.722145 27 C 5.222687 6.018974 7.123162 5.282802 4.128794 28 C 7.354239 7.855142 9.433405 7.667546 5.971950 29 C 6.586205 7.298511 8.401788 6.554772 5.513142 30 C 7.546528 8.135250 9.483079 7.653010 6.311748 31 C 8.918109 9.472465 10.788476 8.949310 7.718364 32 H 1.096122 2.805350 2.641210 2.152434 2.110209 33 H 2.852338 1.093858 3.456210 4.181744 2.639710 34 H 2.732427 1.090804 2.895707 4.205012 3.045980 35 H 2.160596 4.176842 3.508489 1.090887 2.744633 36 H 2.167870 4.228806 2.675642 1.093027 3.441003 37 H 2.163619 4.700730 4.001810 1.092196 2.729689 38 H 3.221168 2.431021 2.696120 3.764172 3.741126 39 H 3.737115 3.895379 2.130714 3.583363 4.906526 40 H 5.174846 5.056647 3.427918 5.641711 6.490858 41 H 5.616941 5.721426 3.426240 5.350698 7.004909 42 H 4.940574 2.866917 3.709645 6.205905 5.545078 43 H 4.943103 5.330459 7.140684 5.843227 3.496281 44 H 6.457893 4.455001 4.811415 7.232824 7.034613 45 H 6.338326 6.754778 8.536022 6.949148 4.844009 46 H 4.575129 5.511698 6.319018 4.473001 3.727847 47 H 8.292433 8.710379 10.398268 8.662873 6.866858 48 H 7.055604 7.804834 8.689050 6.854478 6.149204 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652131 6.785248 0.000000 19 C 1.384956 2.785479 8.010788 0.000000 20 C 2.757281 1.390997 8.124894 2.426983 0.000000 21 C 3.397676 4.134245 6.913031 4.111867 4.748960 22 C 6.643082 7.238343 1.376664 8.003761 8.516475 23 C 2.366533 2.386157 8.639207 1.387481 1.386680 24 C 7.936709 7.778997 1.464004 9.283516 9.147230 25 C 4.560231 4.134347 7.409045 5.150726 4.765645 26 C 9.121180 9.110246 2.503749 10.487609 10.479956 27 C 8.187759 7.617306 2.481513 9.476126 8.977159 28 C 10.332252 10.122821 3.772778 11.688300 11.501692 29 C 9.514960 8.796856 3.758622 10.786133 10.144736 30 C 10.518578 9.991227 4.270961 11.833551 11.358488 31 C 11.867766 11.216224 5.694776 13.167499 12.572020 32 H 2.770762 3.852823 4.307854 4.000080 4.825958 33 H 4.134130 4.467483 3.687013 5.458148 5.719900 34 H 2.953977 4.202583 4.709278 4.240118 5.205597 35 H 4.548884 3.781119 4.079641 5.566841 4.939520 36 H 3.363064 2.959607 5.333197 4.146297 3.809726 37 H 4.564215 4.592556 4.287278 5.527749 5.546953 38 H 3.975717 2.861337 4.930968 5.024182 4.173200 39 H 3.352056 1.084803 6.559236 3.870233 2.149238 40 H 2.153721 3.868182 8.675591 1.082757 3.412468 41 H 3.840857 2.165498 8.884346 3.401637 1.083675 42 H 3.304123 4.626886 7.146837 3.949670 5.128435 43 H 7.555382 8.270099 2.221048 8.907626 9.536660 44 H 5.441125 4.663579 8.145031 5.906468 5.178483 45 H 9.206525 9.465427 2.733888 10.581660 10.815121 46 H 7.457773 6.695432 2.672489 8.694664 8.034927 47 H 11.246231 11.135843 4.648500 12.613822 12.516038 48 H 9.885189 8.917530 4.628395 11.097647 10.225738 21 22 23 24 25 21 C 0.000000 22 C 6.820575 0.000000 23 C 4.716794 8.826064 0.000000 24 C 8.012728 2.532715 9.798967 0.000000 25 C 2.086788 7.661240 5.219032 8.232260 0.000000 26 C 8.980292 3.012170 11.080180 1.404281 9.262239 27 C 8.353772 3.777698 9.798766 1.403800 8.261395 28 C 10.101853 4.394943 12.196949 2.426213 10.188753 29 C 9.547301 4.954512 11.040552 2.426192 9.284343 30 C 10.368472 5.211813 12.188164 2.807069 10.206645 31 C 11.640812 6.611270 13.462406 4.230895 11.344005 32 H 4.770315 4.221468 4.858532 5.680553 5.927139 33 H 3.262870 3.773320 6.107894 4.754097 3.892917 34 H 2.651190 4.419855 5.193287 6.017357 4.134757 35 H 6.310398 4.895008 5.700032 4.860513 6.502001 36 H 5.953488 5.810027 4.305729 6.361073 6.444362 37 H 6.866977 4.716292 5.936074 5.297712 7.528848 38 H 3.742835 5.586062 5.069818 5.672885 3.230254 39 H 4.620206 7.202910 3.374242 7.385691 4.198545 40 H 4.576475 8.521807 2.162633 10.009702 5.858526 41 H 5.575534 9.382657 2.144435 9.808862 5.264043 42 H 1.081463 6.859143 4.814724 8.355721 3.147948 43 H 7.534096 1.080729 9.793381 2.938762 8.437416 44 H 3.131189 8.505801 5.763095 8.842722 1.080963 45 H 8.997184 2.705070 11.295015 2.163916 9.487624 46 H 7.826757 4.049103 8.918330 2.147357 7.647997 47 H 10.902681 5.052416 13.173970 3.409877 11.040500 48 H 9.977372 5.899818 11.220739 3.410086 9.521663 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413586 2.414038 1.404632 1.403430 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423827 32 H 6.802171 6.136870 8.069441 7.515116 8.390292 33 H 5.739967 5.202750 6.882823 6.440236 7.195597 34 H 6.966714 6.604838 8.228833 7.924226 8.662115 35 H 6.236237 4.591024 7.163803 5.781215 6.977162 36 H 7.688129 6.281475 8.734273 7.519780 8.668825 37 H 6.524872 5.381592 7.588146 6.626176 7.640249 38 H 6.927769 5.473254 7.827528 6.568907 7.678234 39 H 8.745738 7.049781 9.652249 8.139531 9.390150 40 H 11.157089 10.305413 12.404646 11.641553 12.636096 41 H 11.168792 9.505090 12.116763 10.595310 11.863651 42 H 9.265243 8.838662 10.462476 10.085746 10.845978 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872594 8.739833 10.700612 9.660626 10.610253 45 H 1.085683 3.404027 2.131301 3.873758 3.391651 46 H 3.393563 1.084527 3.873345 2.147063 3.400613 47 H 2.146651 3.873716 1.084833 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785910 0.000000 33 H 8.521038 3.317597 0.000000 34 H 10.037742 2.569019 1.776978 0.000000 35 H 8.210971 3.060570 4.275280 4.710617 0.000000 36 H 9.938419 2.498863 4.737120 4.518081 1.773430 37 H 8.931489 2.488630 4.909476 4.843342 1.770745 38 H 8.864205 4.030506 2.554294 3.491570 3.458333 39 H 10.548521 4.301586 4.499854 4.654441 3.451933 40 H 13.995512 4.535376 6.139109 4.710530 6.451831 41 H 13.014525 5.800583 6.568794 6.208890 5.490230 42 H 12.162520 4.674777 3.658138 2.546089 6.692573 43 H 6.610933 5.158372 4.582475 5.174868 5.960178 44 H 11.664737 6.869202 4.780771 5.186708 7.116250 45 H 4.580654 6.830976 5.827094 6.880790 6.735066 46 H 4.595610 5.570763 4.821505 6.187304 3.668545 47 H 2.673298 8.947636 7.715074 9.019706 8.204369 48 H 2.673148 8.046439 7.004854 8.522522 5.964564 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961376 4.801125 0.000000 39 H 3.100665 4.637038 2.389561 0.000000 40 H 4.964057 6.195006 6.000118 4.952906 0.000000 41 H 4.472019 6.239279 4.726477 2.500949 4.299540 42 H 6.163971 6.979450 4.552698 5.276651 4.176633 43 H 6.856942 5.698707 6.558923 8.254639 9.359613 44 H 7.135494 8.290570 3.752577 4.567540 6.642779 45 H 8.030280 6.812118 7.364088 9.212474 11.164692 46 H 5.407108 4.683916 4.680139 6.076098 9.572730 47 H 9.739508 8.541397 8.813698 10.691408 13.293346 48 H 7.736636 6.979375 6.749089 8.159696 12.007454 41 42 43 44 45 41 H 0.000000 42 H 6.043937 0.000000 43 H 10.421799 7.506726 0.000000 44 H 5.475194 4.164185 9.284017 0.000000 45 H 11.578291 9.168718 2.218198 10.171895 0.000000 46 H 8.513668 8.361940 4.797804 8.102462 4.296749 47 H 13.153909 11.222263 4.673888 11.557321 2.455818 48 H 10.571173 10.593163 6.336354 9.799007 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480759 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935731 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6127115346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3542. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1628 1464. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 3 cycles NFock= 3 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 -0.000000770 -0.000004209 -0.000002191 2 9 -0.000000558 -0.000003126 -0.000002614 3 9 0.000000358 0.000002315 -0.000003490 4 8 0.000000307 0.000001862 0.000000743 5 7 -0.000000251 -0.000001174 0.000003197 6 7 -0.000000039 -0.000000082 -0.000001203 7 7 -0.000000215 -0.000000101 0.000004332 8 7 -0.000000357 -0.000001328 0.000005301 9 7 0.000000447 0.000003397 0.000003721 10 6 -0.000000032 0.000000111 -0.000000442 11 6 -0.000000020 -0.000000522 -0.000002723 12 6 -0.000000229 -0.000001756 0.000001318 13 6 0.000000108 0.000000629 -0.000001554 14 6 0.000000357 0.000001701 -0.000004235 15 6 -0.000000120 -0.000001956 -0.000001843 16 6 -0.000000058 -0.000001043 -0.000002280 17 6 0.000000611 0.000002984 -0.000000893 18 6 -0.000000286 -0.000001643 -0.000000622 19 6 0.000000034 -0.000000477 -0.000002982 20 6 0.000000583 0.000003541 -0.000001820 21 6 -0.000000658 -0.000003201 0.000003047 22 6 -0.000000548 -0.000004346 -0.000001043 23 6 0.000000423 0.000001818 -0.000002801 24 6 -0.000000116 -0.000000650 0.000000320 25 6 -0.000000041 0.000000097 0.000005869 26 6 -0.000000344 -0.000002058 0.000000890 27 6 0.000000264 0.000001746 0.000000666 28 6 -0.000000172 -0.000001008 0.000001799 29 6 0.000000409 0.000002792 0.000001500 30 6 0.000000138 0.000001452 0.000002077 31 6 0.000000349 0.000002365 0.000002996 32 1 -0.000000135 -0.000001825 -0.000003734 33 1 -0.000000360 -0.000002153 0.000002147 34 1 -0.000000575 -0.000003585 0.000000316 35 1 0.000000544 0.000002980 -0.000003240 36 1 0.000000460 0.000002387 -0.000004798 37 1 0.000000300 0.000001186 -0.000005792 38 1 0.000000267 0.000002115 0.000002326 39 1 0.000000673 0.000004278 -0.000000287 40 1 -0.000000233 -0.000001841 -0.000003836 41 1 0.000000888 0.000005294 -0.000001591 42 1 -0.000000762 -0.000004309 0.000002395 43 1 -0.000000858 -0.000005561 -0.000000797 44 1 0.000000077 0.000001446 0.000007018 45 1 -0.000000639 -0.000003934 0.000000606 46 1 0.000000461 0.000002811 0.000000247 47 1 -0.000000385 -0.000002092 0.000002162 48 1 0.000000701 0.000004672 0.000001819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007018 RMS 0.000002265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000064 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 27 DE= -7.59D-11 DEPred=-1.13D-11 R= 6.70D+00 Trust test= 6.70D+00 RLast= 4.27D-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 0 Eigenvalues --- 0.00109 0.00212 0.00285 0.00451 0.00505 Eigenvalues --- 0.00585 0.00975 0.01314 0.01492 0.01513 Eigenvalues --- 0.01556 0.01802 0.01883 0.02030 0.02042 Eigenvalues --- 0.02116 0.02124 0.02133 0.02153 0.02171 Eigenvalues --- 0.02173 0.02197 0.02208 0.02213 0.02233 Eigenvalues --- 0.02239 0.02258 0.02265 0.02273 0.02366 Eigenvalues --- 0.02379 0.02458 0.02759 0.03387 0.03872 Eigenvalues --- 0.04753 0.04992 0.05115 0.05477 0.05634 Eigenvalues --- 0.05669 0.05917 0.06355 0.06666 0.07042 Eigenvalues --- 0.07636 0.08126 0.08309 0.09319 0.12259 Eigenvalues --- 0.14743 0.15711 0.15909 0.15990 0.15995 Eigenvalues --- 0.16000 0.16005 0.16006 0.16008 0.16025 Eigenvalues --- 0.16042 0.16062 0.16189 0.16622 0.17178 Eigenvalues --- 0.17942 0.19312 0.19997 0.21538 0.22112 Eigenvalues --- 0.22594 0.22999 0.23448 0.23788 0.24119 Eigenvalues --- 0.24174 0.24257 0.24773 0.24914 0.24987 Eigenvalues --- 0.25223 0.25271 0.26037 0.26115 0.27335 Eigenvalues --- 0.27946 0.28579 0.29613 0.29986 0.31506 Eigenvalues --- 0.32365 0.33284 0.33366 0.34117 0.34285 Eigenvalues --- 0.34476 0.34536 0.34662 0.34860 0.35265 Eigenvalues --- 0.35373 0.35389 0.35465 0.35540 0.35630 Eigenvalues --- 0.35707 0.35802 0.35934 0.36044 0.36363 Eigenvalues --- 0.36866 0.41435 0.41761 0.42068 0.42384 Eigenvalues --- 0.43239 0.43861 0.44907 0.45211 0.46070 Eigenvalues --- 0.46612 0.46822 0.47077 0.47298 0.47540 Eigenvalues --- 0.48015 0.48520 0.48914 0.50650 0.51075 Eigenvalues --- 0.52346 0.53168 0.54528 0.55462 0.58726 Eigenvalues --- 0.62933 0.64026 1.22227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.84559666D-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= 1.08682980D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 -0.00000 0.00000 -0.00000 -0.00000 3.31968 R2 3.23348 0.00000 0.00000 0.00000 0.00000 3.23348 R3 2.56593 -0.00000 0.00000 -0.00000 -0.00000 2.56593 R4 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R5 2.66688 -0.00000 0.00000 -0.00000 -0.00000 2.66688 R6 1.84052 -0.00000 0.00000 -0.00000 -0.00000 1.84052 R7 2.57175 -0.00000 0.00000 -0.00000 -0.00000 2.57175 R8 2.73715 0.00000 0.00000 0.00000 0.00000 2.73715 R9 2.54394 -0.00000 0.00000 -0.00000 -0.00000 2.54394 R10 2.45781 0.00000 0.00000 0.00000 0.00000 2.45781 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50968 0.00000 0.00000 0.00000 0.00000 2.50968 R13 2.50310 0.00000 0.00000 0.00000 0.00000 2.50310 R14 2.56127 0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.20956 0.00000 0.00000 0.00000 0.00000 2.20956 R16 2.94507 -0.00000 0.00000 -0.00000 -0.00000 2.94507 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92150 R18 2.89039 0.00000 0.00000 -0.00000 -0.00000 2.89039 R19 2.88151 -0.00000 0.00000 -0.00000 -0.00000 2.88150 R20 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R21 2.07137 -0.00000 0.00000 -0.00000 -0.00000 2.07137 R22 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 R23 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R24 2.63601 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63915 -0.00000 0.00000 -0.00000 -0.00000 2.63915 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R28 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R29 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R30 2.62860 0.00000 0.00000 0.00000 0.00000 2.62860 R31 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R32 2.60152 0.00000 0.00000 0.00000 0.00000 2.60152 R33 2.76657 0.00000 0.00000 0.00000 0.00000 2.76657 R34 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R39 2.04228 -0.00000 0.00000 -0.00000 -0.00000 2.04228 R40 2.65371 0.00000 0.00000 0.00000 0.00000 2.65371 R41 2.65280 0.00000 0.00000 -0.00000 -0.00000 2.65280 R42 2.04272 0.00000 0.00000 -0.00000 -0.00000 2.04272 R43 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R44 2.05164 -0.00000 0.00000 -0.00000 -0.00000 2.05164 R45 2.61667 -0.00000 0.00000 0.00000 0.00000 2.61667 R46 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R47 2.65437 0.00000 0.00000 0.00000 0.00000 2.65437 R48 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R49 2.65210 0.00000 0.00000 0.00000 0.00000 2.65210 R50 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R51 2.69064 0.00000 0.00000 -0.00000 -0.00000 2.69064 A1 1.55719 0.00000 0.00000 0.00000 0.00000 1.55719 A2 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A3 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A4 1.91172 0.00000 0.00000 0.00000 0.00000 1.91172 A5 2.26802 -0.00000 0.00000 -0.00000 -0.00000 2.26802 A6 1.95172 -0.00000 0.00000 -0.00000 -0.00000 1.95172 A7 1.77971 -0.00000 0.00000 -0.00000 -0.00000 1.77971 A8 1.78497 -0.00000 0.00000 -0.00000 -0.00000 1.78497 A9 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A10 1.89863 0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A12 1.92271 0.00000 0.00000 0.00000 0.00000 1.92271 A13 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A14 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93741 A16 1.95733 0.00000 0.00000 0.00000 0.00000 1.95733 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92930 0.00000 0.00000 -0.00000 -0.00000 1.92930 A19 1.90814 0.00000 0.00000 -0.00000 -0.00000 1.90814 A20 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A21 1.93298 -0.00000 0.00000 0.00000 0.00000 1.93298 A22 1.90041 0.00000 0.00000 0.00000 0.00000 1.90041 A23 1.87602 -0.00000 0.00000 -0.00000 -0.00000 1.87602 A24 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A25 1.95711 0.00000 0.00000 -0.00000 -0.00000 1.95711 A26 1.89990 -0.00000 0.00000 -0.00000 -0.00000 1.89990 A27 2.14127 0.00000 0.00000 0.00000 0.00000 2.14127 A28 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 A30 1.92473 0.00000 0.00000 0.00000 0.00000 1.92473 A31 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A32 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A33 1.89529 0.00000 0.00000 0.00000 0.00000 1.89529 A34 1.89213 0.00000 0.00000 0.00000 0.00000 1.89213 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98675 0.00000 0.00000 0.00000 0.00000 1.98675 A37 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07747 0.00000 0.00000 0.00000 0.00000 2.07747 A40 2.04504 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0.00000 0.00000 0.00000 0.00047 D121 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D122 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D123 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.253660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755579 -1.464854 2.590332 2 9 0 -3.558757 -1.029023 1.726995 3 9 0 -6.952114 -0.992208 -1.506648 4 8 0 -0.809195 0.388078 -1.204963 5 7 0 -2.246226 1.997528 0.858430 6 7 0 1.598336 -1.026740 0.198300 7 7 0 -2.024848 2.787059 -0.227714 8 7 0 -3.926052 3.413369 0.842358 9 7 0 8.787176 0.604618 -1.729230 10 6 0 -1.522310 -0.149298 -0.112114 11 6 0 -0.843690 -1.505744 0.246135 12 6 0 -1.418488 0.829718 1.079873 13 6 0 -2.986492 -0.388298 -0.484279 14 6 0 -0.758308 -2.413766 -0.975873 15 6 0 0.514419 -1.315230 0.856707 16 6 0 -3.938909 -0.815345 0.441097 17 6 0 -3.442289 -0.174642 -1.786979 18 6 0 2.686257 -0.898610 1.033710 19 6 0 -5.272701 -1.025101 0.132709 20 6 0 -4.770215 -0.373124 -2.150421 21 6 0 -3.386306 2.376685 1.465642 22 6 0 2.412295 -1.099340 2.367822 23 6 0 -5.664273 -0.796201 -1.178542 24 6 0 3.994188 -0.576522 0.460227 25 6 0 -3.061313 3.616129 -0.181427 26 6 0 5.137385 -0.443283 1.264810 27 6 0 4.122970 -0.394209 -0.925713 28 6 0 6.367763 -0.140105 0.709611 29 6 0 5.349233 -0.090894 -1.492828 30 6 0 6.484963 0.038834 -0.678639 31 6 0 7.749040 0.349752 -1.255460 32 1 0 -1.485153 -1.973752 1.001766 33 1 0 -0.376947 1.148104 1.181593 34 1 0 -1.740457 0.372540 2.016451 35 1 0 -0.113624 -1.967408 -1.734281 36 1 0 -1.748819 -2.572396 -1.409961 37 1 0 -0.344519 -3.386254 -0.700308 38 1 0 -1.061169 1.326428 -1.272882 39 1 0 -2.720510 0.151438 -2.528265 40 1 0 -5.976269 -1.351916 0.888055 41 1 0 -5.112687 -0.205120 -3.164739 42 1 0 -3.766799 1.878321 2.346790 43 1 0 3.085528 -1.062354 3.212431 44 1 0 -3.184819 4.399623 -0.915842 45 1 0 5.066618 -0.578588 2.339702 46 1 0 3.241242 -0.494724 -1.549131 47 1 0 7.244444 -0.039981 1.340694 48 1 0 5.438419 0.047623 -2.565219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421402 0.000000 3 F 8.741691 4.687502 0.000000 4 O 4.504014 4.262000 6.303305 0.000000 5 N 4.898817 3.411327 6.056195 2.985461 0.000000 6 N 2.573713 5.378896 8.718843 3.125230 4.935851 7 N 5.809554 4.553707 6.340069 2.861456 1.360910 8 N 6.983562 4.544484 5.838149 4.801948 2.196970 9 N 9.351357 12.924254 15.821651 9.613121 11.418062 10 C 3.771297 2.881554 5.669037 1.411250 2.464726 11 C 2.838062 3.129184 6.375641 2.386093 3.822948 12 C 3.503300 2.907651 6.374207 2.405569 1.448437 13 C 4.961381 2.372287 4.139577 2.421316 2.836024 14 C 3.988747 4.131043 6.376972 2.811655 5.003807 15 C 1.756701 4.174934 7.838297 2.983907 4.312254 16 C 5.203776 1.357832 3.592269 3.735351 3.309320 17 C 6.200612 3.618224 3.614674 2.754738 3.625890 18 C 2.543859 6.284731 9.967967 4.345735 5.722563 19 C 6.524834 2.340805 2.347126 4.869223 4.338492 20 C 7.362134 4.114874 2.357624 4.142825 4.587341 21 C 5.759996 3.420072 5.735760 4.210486 1.346198 22 C 1.711086 6.005752 10.134848 5.035395 5.794020 23 C 7.474356 3.595768 1.343356 4.997499 4.861813 24 C 3.976816 7.671795 11.129372 5.174534 6.762179 25 C 6.933088 5.046481 6.175055 4.066937 2.089388 26 C 4.690505 8.728092 12.415244 6.492516 7.787196 27 C 4.984795 8.151612 11.106420 5.001621 7.033508 28 C 6.065367 10.018035 13.529855 7.446697 8.876510 29 C 6.297747 9.518384 12.334330 6.183730 8.220762 30 C 6.765581 10.382856 13.501988 7.321457 9.079247 31 C 8.184827 11.775497 14.764412 8.558470 10.348383 32 H 2.793457 2.391297 6.094524 3.302244 4.046090 33 H 3.177217 3.893746 7.418921 2.541679 2.078500 34 H 3.152071 2.313953 6.437090 3.353357 2.058495 35 H 4.439634 4.972920 6.911423 2.512431 5.195273 36 H 4.847783 3.936797 5.438807 3.112768 5.126131 37 H 3.966145 4.666869 7.074034 3.836168 5.918722 38 H 5.100612 4.559096 6.335136 0.973963 2.529274 39 H 6.394969 4.494817 4.500899 2.336718 3.886219 40 H 6.944658 2.579234 2.610798 5.840116 5.013270 41 H 8.315306 5.198324 2.598511 4.765779 5.408710 42 H 5.629212 2.979946 5.764993 4.856253 2.131095 43 H 2.444929 6.808389 11.091839 6.065146 6.582690 44 H 7.887463 6.049348 6.604044 4.671153 3.130345 45 H 4.408326 8.658833 12.625981 6.929955 7.893556 46 H 4.924919 7.566932 10.205576 4.159787 6.489991 47 H 6.759973 10.855256 14.510560 8.457229 9.718891 48 H 7.127151 10.026537 12.479067 6.403037 8.635813 6 7 8 9 10 6 N 0.000000 7 N 5.277690 0.000000 8 N 7.116758 2.269779 0.000000 9 N 7.619457 11.131822 13.271335 0.000000 10 C 3.256485 2.981291 4.402452 10.462742 0.000000 11 C 2.489021 4.477479 5.835590 10.055311 1.558465 12 C 3.650320 2.430770 3.608261 10.587602 1.545990 13 C 4.679121 3.327684 4.134660 11.880870 1.529528 14 C 2.975952 5.404853 6.877213 10.039644 2.541179 15 C 1.300616 4.944959 6.486728 8.877578 2.538953 16 C 5.546595 4.133794 4.247728 12.987681 2.567023 17 C 5.484095 3.634848 4.474513 12.254403 2.547966 18 C 1.377643 6.113088 7.896354 6.864018 4.425655 19 C 6.871350 5.021057 4.692236 14.275957 3.859067 20 C 6.819248 4.606582 4.899680 13.599127 3.841052 21 C 6.167342 2.211206 1.324584 12.709882 3.513458 22 C 2.318324 6.444310 7.928822 7.767138 4.746976 23 C 7.395561 5.195117 4.982562 14.529622 4.325691 24 C 2.451818 6.929338 8.876680 5.400143 5.562540 25 C 6.588836 1.328067 1.355368 12.322808 4.068388 26 C 3.742023 7.997519 9.858911 4.835633 6.806900 27 C 2.835010 6.957250 9.078022 4.837159 5.708863 28 C 4.878011 8.937716 10.890704 3.515127 7.932753 29 C 4.219592 8.016246 10.186455 3.515548 7.009129 30 C 5.077755 8.953935 11.049441 2.593075 8.029494 31 C 6.468331 10.125492 12.251300 1.169249 9.354904 32 H 3.324198 4.946535 5.916457 10.937416 2.137929 33 H 3.098154 2.718069 4.224057 9.630650 2.160738 34 H 4.051074 3.308634 3.924533 11.176541 2.202429 35 H 2.747823 5.341111 7.080002 9.264966 2.814488 36 H 4.022312 5.495239 6.755936 11.009202 2.758100 37 H 3.185826 6.415344 7.838499 10.018662 3.494431 38 H 3.843793 2.038257 4.127604 9.885301 1.933339 39 H 5.241631 3.566928 4.842997 11.544292 2.713653 40 H 7.612893 5.830075 5.187814 15.120764 4.720633 41 H 7.551352 5.207110 5.527964 13.997234 4.713007 42 H 6.468389 3.238560 2.155238 13.260413 3.898099 43 H 3.361249 7.264194 8.649370 7.727069 5.754863 44 H 7.318832 2.102241 2.147881 12.585402 4.909439 45 H 4.100661 8.258819 9.952179 5.639037 7.043413 46 H 2.456765 6.344126 8.506616 5.656711 4.987561 47 H 5.844425 9.816916 11.702733 3.495706 8.886990 48 H 4.851549 8.286663 10.518229 3.496183 7.382971 11 12 13 14 15 11 C 0.000000 12 C 2.545564 0.000000 13 C 2.524637 2.527602 0.000000 14 C 1.524827 3.896423 3.051063 0.000000 15 C 1.501185 2.895986 3.861843 2.486959 0.000000 16 C 3.177269 3.076814 1.394915 3.831315 4.500527 17 C 3.557822 3.650116 1.396577 3.588219 4.893420 18 C 3.667345 4.454007 5.894472 4.266046 2.218509 19 C 4.456458 4.380916 2.452130 4.851504 5.839444 20 C 4.737500 4.807879 2.440886 4.651793 6.152865 21 C 4.798473 2.532633 3.406931 5.984629 5.405247 22 C 3.907449 4.478278 6.147110 4.791736 2.435571 23 C 5.076531 5.076489 2.796228 5.169727 6.525938 24 C 4.930959 5.626592 7.046802 5.293777 3.579340 25 C 5.597700 3.471865 4.016561 6.503431 6.179150 26 C 6.159528 6.680884 8.310218 6.607773 4.722145 27 C 5.222687 6.018982 7.123157 5.282803 4.128795 28 C 7.354239 7.855148 9.433401 7.667547 5.971950 29 C 6.586205 7.298519 8.401782 6.554772 5.513143 30 C 7.546528 8.135257 9.483074 7.653010 6.311749 31 C 8.918109 9.472472 10.788470 8.949311 7.718364 32 H 1.096122 2.805349 2.641214 2.152434 2.110209 33 H 2.852340 1.093858 3.456211 4.181748 2.639716 34 H 2.732428 1.090804 2.895709 4.205011 3.045988 35 H 2.160596 4.176846 3.508485 1.090887 2.744630 36 H 2.167869 4.228803 2.675632 1.093027 3.441003 37 H 2.163618 4.700731 4.001804 1.092196 2.729691 38 H 3.221165 2.431019 2.696118 3.764171 3.741121 39 H 3.737111 3.895380 2.130714 3.583354 4.906519 40 H 5.174851 5.056647 3.427918 5.641708 6.490868 41 H 5.616940 5.721427 3.426240 5.350688 7.004905 42 H 4.940568 2.866916 3.709635 6.205893 5.545083 43 H 4.943103 5.330469 7.140690 5.843225 3.496281 44 H 6.457897 4.455000 4.811421 7.232829 7.034617 45 H 6.338327 6.754783 8.536021 6.949149 4.844009 46 H 4.575130 5.511705 6.319012 4.473002 3.727848 47 H 8.292433 8.710385 10.398265 8.662874 6.866858 48 H 7.055605 7.804841 8.689043 6.854479 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652138 6.785240 0.000000 19 C 1.384956 2.785479 8.010794 0.000000 20 C 2.757281 1.390997 8.124888 2.426983 0.000000 21 C 3.397664 4.134241 6.913041 4.111854 4.748955 22 C 6.643094 7.238341 1.376664 8.003774 8.516476 23 C 2.366533 2.386157 8.639207 1.387481 1.386680 24 C 7.936714 7.778987 1.464004 9.283519 9.147219 25 C 4.560227 4.134355 7.409048 5.150722 4.765650 26 C 9.121186 9.110235 2.503749 10.487615 10.479946 27 C 8.187760 7.617292 2.481513 9.476124 8.977144 28 C 10.332256 10.122809 3.772778 11.688303 11.501680 29 C 9.514961 8.796840 3.758622 10.786130 10.144719 30 C 10.518580 9.991212 4.270961 11.833550 11.358472 31 C 11.867767 11.216209 5.694776 13.167497 12.572003 32 H 2.770771 3.852826 4.307855 4.000090 4.825964 33 H 4.134131 4.467483 3.687021 5.458149 5.719900 34 H 2.953980 4.202585 4.709289 4.240122 5.205600 35 H 4.548881 3.781110 4.079637 5.566836 4.939510 36 H 3.363055 2.959596 5.333196 4.146288 3.809713 37 H 4.564211 4.592547 4.287283 5.527743 5.546943 38 H 3.975714 2.861335 4.930959 5.024179 4.173197 39 H 3.352056 1.084803 6.559222 3.870233 2.149238 40 H 2.153721 3.868182 8.675601 1.082757 3.412467 41 H 3.840857 2.165498 8.884336 3.401637 1.083675 42 H 3.304107 4.626879 7.146849 3.949652 5.128426 43 H 7.555397 8.270098 2.221048 8.907641 9.536662 44 H 5.441123 4.663590 8.145033 5.906466 5.178492 45 H 9.206533 9.465419 2.733888 10.581668 10.815115 46 H 7.457772 6.695417 2.672490 8.694660 8.034910 47 H 11.246237 11.135831 4.648500 12.613827 12.516026 48 H 9.885187 8.917512 4.628395 11.097641 10.225717 21 22 23 24 25 21 C 0.000000 22 C 6.820590 0.000000 23 C 4.716784 8.826071 0.000000 24 C 8.012738 2.532715 9.798964 0.000000 25 C 2.086787 7.661247 5.219032 8.232262 0.000000 26 C 8.980304 3.012170 11.080178 1.404281 9.262240 27 C 8.353781 3.777698 9.798757 1.403800 8.261399 28 C 10.101864 4.394943 12.196945 2.426213 10.188755 29 C 9.547310 4.954512 11.040541 2.426192 9.284347 30 C 10.368483 5.211813 12.188155 2.807069 10.206648 31 C 11.640823 6.611270 13.462395 4.230895 11.344007 32 H 4.770310 4.221469 4.858540 5.680554 5.927141 33 H 3.262872 3.773329 6.107895 4.754106 3.892916 34 H 2.651189 4.419869 5.193290 6.017367 4.134756 35 H 6.310396 4.895003 5.700024 4.860509 6.502008 36 H 5.953475 5.810026 4.305717 6.361073 6.444361 37 H 6.866970 4.716293 5.936065 5.297718 7.528850 38 H 3.742835 5.586056 5.069814 5.672876 3.230260 39 H 4.620206 7.202902 3.374242 7.385674 4.198557 40 H 4.576459 8.521825 2.162633 10.009710 5.858518 41 H 5.575531 9.382654 2.144435 9.808848 5.264051 42 H 1.081463 6.859162 4.814711 8.355734 3.147947 43 H 7.534115 1.080729 9.793391 2.938762 8.437425 44 H 3.131189 8.505805 5.763097 8.842722 1.080963 45 H 8.997196 2.705070 11.295017 2.163916 9.487624 46 H 7.826764 4.049104 8.918319 2.147357 7.648002 47 H 10.902694 5.052416 13.173967 3.409877 11.040500 48 H 9.977381 5.899818 11.220725 3.410086 9.521667 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427048 0.000000 30 C 2.413586 2.414038 1.404632 1.403430 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423827 32 H 6.802172 6.136871 8.069442 7.515117 8.390293 33 H 5.739973 5.202762 6.882831 6.440247 7.195606 34 H 6.966724 6.604848 8.228844 7.924237 8.662125 35 H 6.236233 4.591020 7.163799 5.781212 6.977158 36 H 7.688129 6.281473 8.734273 7.519778 8.668824 37 H 6.524879 5.381598 7.588154 6.626183 7.640256 38 H 6.927758 5.473246 7.827517 6.568899 7.678225 39 H 8.745721 7.049761 9.652230 8.139509 9.390129 40 H 11.157099 10.305416 12.404654 11.641554 12.636100 41 H 11.168778 9.505070 12.116746 10.595287 11.863629 42 H 9.265259 8.838672 10.462492 10.085758 10.845993 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872591 8.739835 10.700610 9.660627 10.610251 45 H 1.085683 3.404027 2.131301 3.873758 3.391651 46 H 3.393564 1.084527 3.873345 2.147063 3.400613 47 H 2.146651 3.873717 1.084833 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785911 0.000000 33 H 8.521048 3.317596 0.000000 34 H 10.037753 2.569017 1.776977 0.000000 35 H 8.210967 3.060569 4.275287 4.710619 0.000000 36 H 9.938417 2.498864 4.737120 4.518077 1.773430 37 H 8.931496 2.488627 4.909481 4.843342 1.770745 38 H 8.864197 4.030505 2.554292 3.491568 3.458336 39 H 10.548499 4.301588 4.499853 4.654443 3.451923 40 H 13.995515 4.535387 6.139110 4.710533 6.451828 41 H 13.014501 5.800588 6.568794 6.208893 5.490218 42 H 12.162535 4.674768 3.658141 2.546087 6.692567 43 H 6.610932 5.158373 4.582484 5.174884 5.960172 44 H 11.664736 6.869206 4.780769 5.186706 7.116260 45 H 4.580654 6.830977 5.827099 6.880800 6.735062 46 H 4.595610 5.570764 4.821518 6.187314 3.668542 47 H 2.673298 8.947637 7.715080 9.019716 8.204366 48 H 2.673148 8.046439 7.004866 8.522531 5.964561 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961373 4.801125 0.000000 39 H 3.100655 4.637028 2.389561 0.000000 40 H 4.964049 6.195001 6.000115 4.952906 0.000000 41 H 4.472007 6.239267 4.726474 2.500948 4.299540 42 H 6.163952 6.979438 4.552696 5.276647 4.176613 43 H 6.856942 5.698707 6.558918 8.254633 9.359634 44 H 7.135496 8.290575 3.752585 4.567555 6.642773 45 H 8.030281 6.812125 7.364076 9.212459 11.164706 46 H 5.407105 4.683922 4.680133 6.076077 9.572730 47 H 9.739508 8.541405 8.813686 10.691389 13.293356 48 H 7.736634 6.979382 6.749083 8.159673 12.007452 41 42 43 44 45 41 H 0.000000 42 H 6.043930 0.000000 43 H 10.421798 7.506750 0.000000 44 H 5.475205 4.164184 9.284023 0.000000 45 H 11.578281 9.168735 2.218197 10.171891 0.000000 46 H 8.513647 8.361948 4.797804 8.102466 4.296749 47 H 13.153893 11.222281 4.673888 11.557317 2.455818 48 H 10.571146 10.593173 6.336354 9.799009 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480758 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935726 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6126131996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2389. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2389. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2827 2503. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000606 -0.000004835 -0.000002182 2 9 -0.000000370 -0.000003294 -0.000002606 3 9 0.000000521 0.000002318 -0.000003450 4 8 0.000000259 0.000002322 0.000000580 5 7 -0.000000454 -0.000002109 0.000002873 6 7 0.000000027 -0.000000529 -0.000001139 7 7 0.000000175 0.000000554 0.000004681 8 7 -0.000000372 -0.000001944 0.000004823 9 7 0.000000451 0.000003292 0.000003736 10 6 0.000000162 -0.000000009 -0.000000414 11 6 -0.000000109 -0.000000434 -0.000002626 12 6 -0.000000540 -0.000002147 0.000001269 13 6 0.000000093 0.000000781 -0.000001155 14 6 0.000000369 0.000001521 -0.000004250 15 6 -0.000000248 -0.000001140 -0.000001924 16 6 -0.000000179 -0.000000897 -0.000002299 17 6 0.000000436 0.000002917 -0.000001171 18 6 -0.000000320 -0.000001843 -0.000000600 19 6 0.000000005 -0.000000479 -0.000003115 20 6 0.000000557 0.000003517 -0.000001746 21 6 -0.000000292 -0.000002409 0.000003850 22 6 -0.000000669 -0.000003845 -0.000001010 23 6 0.000000329 0.000001795 -0.000002782 24 6 -0.000000099 -0.000000709 0.000000310 25 6 -0.000000278 0.000000284 0.000005522 26 6 -0.000000321 -0.000002036 0.000000860 27 6 0.000000267 0.000001767 0.000000646 28 6 -0.000000241 -0.000001041 0.000001729 29 6 0.000000409 0.000002786 0.000001593 30 6 0.000000212 0.000001372 0.000002099 31 6 0.000000276 0.000002564 0.000002983 32 1 -0.000000246 -0.000001875 -0.000003589 33 1 -0.000000438 -0.000002076 0.000002064 34 1 -0.000000572 -0.000003686 0.000000415 35 1 0.000000568 0.000003014 -0.000003296 36 1 0.000000527 0.000002341 -0.000004774 37 1 0.000000332 0.000001173 -0.000005833 38 1 0.000000380 0.000002184 0.000002115 39 1 0.000000710 0.000004280 -0.000000295 40 1 -0.000000189 -0.000001827 -0.000003834 41 1 0.000000889 0.000005303 -0.000001590 42 1 -0.000000731 -0.000004288 0.000002472 43 1 -0.000000868 -0.000005508 -0.000000784 44 1 0.000000070 0.000001431 0.000007004 45 1 -0.000000644 -0.000003930 0.000000618 46 1 0.000000441 0.000002800 0.000000253 47 1 -0.000000386 -0.000002096 0.000002169 48 1 0.000000707 0.000004671 0.000001800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007004 RMS 0.000002264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000064 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 18 19 20 22 28 DE= 8.82D-11 DEPred=-1.25D-11 R=-7.04D+00 Trust test=-7.04D+00 RLast= 4.26D-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 0 Eigenvalues --- 0.00111 0.00210 0.00291 0.00440 0.00484 Eigenvalues --- 0.00574 0.00975 0.01318 0.01478 0.01514 Eigenvalues --- 0.01546 0.01802 0.01884 0.02030 0.02042 Eigenvalues --- 0.02115 0.02124 0.02133 0.02153 0.02171 Eigenvalues --- 0.02174 0.02197 0.02208 0.02213 0.02233 Eigenvalues --- 0.02239 0.02258 0.02265 0.02274 0.02367 Eigenvalues --- 0.02376 0.02459 0.02811 0.03408 0.03878 Eigenvalues --- 0.04757 0.05004 0.05139 0.05480 0.05633 Eigenvalues --- 0.05669 0.05921 0.06379 0.06666 0.07045 Eigenvalues --- 0.07676 0.08154 0.08323 0.09317 0.12253 Eigenvalues --- 0.14709 0.15711 0.15904 0.15990 0.15994 Eigenvalues --- 0.16000 0.16005 0.16005 0.16008 0.16024 Eigenvalues --- 0.16043 0.16063 0.16194 0.16670 0.17209 Eigenvalues --- 0.17971 0.19304 0.19990 0.21510 0.22111 Eigenvalues --- 0.22584 0.22991 0.23443 0.23771 0.24127 Eigenvalues --- 0.24190 0.24245 0.24763 0.24905 0.24988 Eigenvalues --- 0.25217 0.25271 0.26050 0.26140 0.27310 Eigenvalues --- 0.27912 0.28600 0.29609 0.29997 0.31803 Eigenvalues --- 0.32364 0.33214 0.33374 0.34119 0.34287 Eigenvalues --- 0.34477 0.34538 0.34661 0.34862 0.35267 Eigenvalues --- 0.35373 0.35389 0.35468 0.35538 0.35624 Eigenvalues --- 0.35698 0.35796 0.35936 0.36033 0.36348 Eigenvalues --- 0.36870 0.41452 0.41836 0.42094 0.42450 Eigenvalues --- 0.43249 0.44171 0.44915 0.45227 0.46045 Eigenvalues --- 0.46589 0.46804 0.47084 0.47299 0.47529 Eigenvalues --- 0.48020 0.48553 0.48928 0.50592 0.51057 Eigenvalues --- 0.52359 0.53184 0.54533 0.55462 0.58721 Eigenvalues --- 0.62948 0.64033 1.22215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-8.19018463D-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= 1.11289211D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 0.00000 0.00000 0.00000 0.00000 3.31968 R2 3.23348 -0.00000 0.00000 -0.00000 -0.00000 3.23348 R3 2.56593 0.00000 0.00000 0.00000 0.00000 2.56593 R4 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R5 2.66688 0.00000 0.00000 0.00000 0.00000 2.66688 R6 1.84052 0.00000 0.00000 0.00000 0.00000 1.84052 R7 2.57175 0.00000 0.00000 0.00000 0.00000 2.57175 R8 2.73715 -0.00000 0.00000 -0.00000 -0.00000 2.73715 R9 2.54394 0.00000 0.00000 0.00000 0.00000 2.54394 R10 2.45781 -0.00000 0.00000 -0.00000 -0.00000 2.45781 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50968 0.00000 0.00000 0.00000 0.00000 2.50968 R13 2.50310 0.00000 0.00000 -0.00000 -0.00000 2.50310 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.20956 -0.00000 0.00000 -0.00000 -0.00000 2.20956 R16 2.94507 0.00000 0.00000 0.00000 0.00000 2.94507 R17 2.92150 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89039 0.00000 0.00000 0.00000 0.00000 2.89039 R19 2.88150 0.00000 0.00000 0.00000 0.00000 2.88151 R20 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R21 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 R22 2.06709 -0.00000 0.00000 -0.00000 -0.00000 2.06709 R23 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R24 2.63601 -0.00000 0.00000 -0.00000 -0.00000 2.63601 R25 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R28 2.06395 0.00000 0.00000 -0.00000 -0.00000 2.06395 R29 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R30 2.62860 0.00000 0.00000 -0.00000 -0.00000 2.62860 R31 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R32 2.60152 -0.00000 0.00000 -0.00000 -0.00000 2.60152 R33 2.76657 -0.00000 0.00000 -0.00000 -0.00000 2.76657 R34 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R39 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R40 2.65371 -0.00000 0.00000 -0.00000 -0.00000 2.65371 R41 2.65280 -0.00000 0.00000 0.00000 0.00000 2.65280 R42 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R43 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R44 2.05164 0.00000 0.00000 0.00000 0.00000 2.05164 R45 2.61667 -0.00000 0.00000 -0.00000 -0.00000 2.61667 R46 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R47 2.65437 -0.00000 0.00000 -0.00000 -0.00000 2.65437 R48 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R49 2.65210 -0.00000 0.00000 -0.00000 -0.00000 2.65210 R50 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R51 2.69064 -0.00000 0.00000 0.00000 0.00000 2.69064 A1 1.55719 0.00000 0.00000 -0.00000 -0.00000 1.55719 A2 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A3 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A4 1.91172 -0.00000 0.00000 -0.00000 -0.00000 1.91172 A5 2.26802 0.00000 0.00000 0.00000 0.00000 2.26802 A6 1.95172 -0.00000 0.00000 0.00000 0.00000 1.95172 A7 1.77971 0.00000 0.00000 0.00000 0.00000 1.77971 A8 1.78497 0.00000 0.00000 0.00000 0.00000 1.78497 A9 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A10 1.89863 -0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A12 1.92271 -0.00000 0.00000 -0.00000 -0.00000 1.92271 A13 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A14 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93741 0.00000 0.00000 0.00000 0.00000 1.93742 A16 1.95733 -0.00000 0.00000 -0.00000 -0.00000 1.95733 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92930 -0.00000 0.00000 0.00000 0.00000 1.92930 A19 1.90814 -0.00000 0.00000 0.00000 0.00000 1.90814 A20 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A21 1.93298 -0.00000 0.00000 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0.00000 -0.00068 D103 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.13995 -0.00000 0.00000 -0.00000 -0.00000 -3.13995 D106 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D107 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D108 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D110 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D111 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D112 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D113 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D114 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D115 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D116 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D117 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00047 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.123429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755573 -1.464857 2.590325 2 9 0 -3.558743 -1.029034 1.726995 3 9 0 -6.952122 -0.992212 -1.506624 4 8 0 -0.809201 0.388079 -1.204975 5 7 0 -2.246220 1.997529 0.858424 6 7 0 1.598336 -1.026742 0.198295 7 7 0 -2.024845 2.787056 -0.227724 8 7 0 -3.926044 3.413372 0.842354 9 7 0 8.787181 0.604618 -1.729215 10 6 0 -1.522311 -0.149298 -0.112123 11 6 0 -0.843691 -1.505744 0.246124 12 6 0 -1.418484 0.829716 1.079865 13 6 0 -2.986496 -0.388298 -0.484280 14 6 0 -0.758305 -2.413764 -0.975885 15 6 0 0.514418 -1.315230 0.856700 16 6 0 -3.938905 -0.815349 0.441102 17 6 0 -3.442301 -0.174639 -1.786976 18 6 0 2.686255 -0.898610 1.033709 19 6 0 -5.272699 -1.025107 0.132721 20 6 0 -4.770229 -0.373121 -2.150410 21 6 0 -3.386293 2.376693 1.465643 22 6 0 2.412288 -1.099337 2.367821 23 6 0 -5.664280 -0.796203 -1.178526 24 6 0 3.994187 -0.576522 0.460230 25 6 0 -3.061311 3.616127 -0.181437 26 6 0 5.137383 -0.443285 1.264815 27 6 0 4.122973 -0.394207 -0.925711 28 6 0 6.367761 -0.140106 0.709619 29 6 0 5.349237 -0.090892 -1.492822 30 6 0 6.484965 0.038835 -0.678630 31 6 0 7.749043 0.349754 -1.255447 32 1 0 -1.485154 -1.973754 1.001754 33 1 0 -0.376942 1.148102 1.181581 34 1 0 -1.740451 0.372539 2.016444 35 1 0 -0.113623 -1.967402 -1.734292 36 1 0 -1.748815 -2.572398 -1.409973 37 1 0 -0.344510 -3.386251 -0.700322 38 1 0 -1.061174 1.326429 -1.272892 39 1 0 -2.720527 0.151444 -2.528266 40 1 0 -5.976261 -1.351926 0.888071 41 1 0 -5.112708 -0.205116 -3.164725 42 1 0 -3.766782 1.878334 2.346796 43 1 0 3.085519 -1.062348 3.212431 44 1 0 -3.184820 4.399617 -0.915854 45 1 0 5.066613 -0.578592 2.339707 46 1 0 3.241245 -0.494722 -1.549131 47 1 0 7.244442 -0.039984 1.340704 48 1 0 5.438425 0.047627 -2.565213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421381 0.000000 3 F 8.741679 4.687502 0.000000 4 O 4.504020 4.262000 6.303306 0.000000 5 N 4.898812 3.411337 6.056196 2.985459 0.000000 6 N 2.573713 5.378884 8.718847 3.125240 4.935848 7 N 5.809552 4.553715 6.340072 2.861451 1.360910 8 N 6.983556 4.544499 5.838152 4.801943 2.196970 9 N 9.351357 12.924243 15.821665 9.613130 11.418057 10 C 3.771296 2.881553 5.669037 1.411250 2.464725 11 C 2.838062 3.129176 6.375640 2.386095 3.822947 12 C 3.503296 2.907652 6.374206 2.405569 1.448436 13 C 4.961376 2.372287 4.139577 2.421317 2.836024 14 C 3.988747 4.131040 6.376980 2.811654 5.003807 15 C 1.756701 4.174920 7.838295 2.983913 4.312249 16 C 5.203763 1.357832 3.592269 3.735352 3.309324 17 C 6.200611 3.618224 3.614674 2.754739 3.625888 18 C 2.543859 6.284716 9.967967 4.345744 5.722556 19 C 6.524819 2.340805 2.347126 4.869224 4.338495 20 C 7.362129 4.114874 2.357624 4.142827 4.587340 21 C 5.759989 3.420091 5.735768 4.210486 1.346198 22 C 1.711086 6.005732 10.134840 5.035402 5.794010 23 C 7.474346 3.595768 1.343356 4.997500 4.861814 24 C 3.976816 7.671781 11.129376 5.174544 6.762173 25 C 6.933085 5.046492 6.175056 4.066930 2.089388 26 C 4.690505 8.728076 12.415246 6.492526 7.787189 27 C 4.984795 8.151602 11.106431 5.001630 7.033502 28 C 6.065367 10.018021 13.529860 7.446707 8.876503 29 C 6.297747 9.518374 12.334343 6.183739 8.220756 30 C 6.765581 10.382844 13.501998 7.321467 9.079240 31 C 8.184827 11.775485 14.764424 8.558479 10.348376 32 H 2.793455 2.391285 6.094516 3.302245 4.046091 33 H 3.177216 3.893746 7.418921 2.541679 2.078499 34 H 3.152063 2.313952 6.437086 3.353358 2.058496 35 H 4.439636 4.972917 6.911433 2.512429 5.195269 36 H 4.847782 3.936799 5.438818 3.112768 5.126136 37 H 3.966144 4.666865 7.074043 3.836168 5.918722 38 H 5.100617 4.559100 6.335140 0.973963 2.529272 39 H 6.394973 4.494817 4.500900 2.336720 3.886214 40 H 6.944639 2.579234 2.610798 5.840117 5.013275 41 H 8.315303 5.198324 2.598511 4.765781 5.408708 42 H 5.629203 2.979970 5.765004 4.856256 2.131095 43 H 2.444929 6.808366 11.091828 6.065152 6.582677 44 H 7.887462 6.049358 6.604043 4.671145 3.130345 45 H 4.408326 8.658815 12.625978 6.929965 7.893549 46 H 4.924918 7.566924 10.205589 4.159796 6.489985 47 H 6.759973 10.855240 14.510563 8.457239 9.718884 48 H 7.127151 10.026529 12.479084 6.403045 8.635808 6 7 8 9 10 6 N 0.000000 7 N 5.277689 0.000000 8 N 7.116755 2.269779 0.000000 9 N 7.619457 11.131820 13.271329 0.000000 10 C 3.256487 2.981289 4.402451 10.462744 0.000000 11 C 2.489021 4.477477 5.835589 10.055311 1.558465 12 C 3.650316 2.430770 3.608260 10.587597 1.545989 13 C 4.679124 3.327682 4.134659 11.880876 1.529529 14 C 2.975951 5.404850 6.877214 10.039643 2.541180 15 C 1.300616 4.944955 6.486723 8.877578 2.538952 16 C 5.546592 4.133797 4.247735 12.987681 2.567023 17 C 5.484105 3.634844 4.474506 12.254420 2.547967 18 C 1.377643 6.113085 7.896347 6.864018 4.425655 19 C 6.871348 5.021062 4.692243 14.275960 3.859067 20 C 6.819257 4.606580 4.899675 13.599146 3.841052 21 C 6.167339 2.211206 1.324584 12.709872 3.513460 22 C 2.318324 6.444304 7.928811 7.767138 4.746974 23 C 7.395565 5.195119 4.982564 14.529635 4.325691 24 C 2.451818 6.929335 8.876674 5.400143 5.562541 25 C 6.588835 1.328067 1.355368 12.322807 4.068384 26 C 3.742023 7.997517 9.858903 4.835633 6.806902 27 C 2.835010 6.957247 9.078016 4.837159 5.708865 28 C 4.878011 8.937714 10.890696 3.515127 7.932754 29 C 4.219591 8.016243 10.186449 3.515548 7.009131 30 C 5.077755 8.953932 11.049434 2.593075 8.029496 31 C 6.468331 10.125490 12.251293 1.169248 9.354905 32 H 3.324197 4.946534 5.916458 10.937415 2.137929 33 H 3.098148 2.718069 4.224056 9.630642 2.160737 34 H 4.051068 3.308635 3.924534 11.176531 2.202429 35 H 2.747825 5.341104 7.079999 9.264968 2.814487 36 H 4.022313 5.495240 6.755942 11.009203 2.758103 37 H 3.185820 6.415341 7.838501 10.018655 3.494432 38 H 3.843801 2.038252 4.127600 9.885309 1.933341 39 H 5.241645 3.566920 4.842987 11.544315 2.713653 40 H 7.612888 5.830082 5.187826 15.120763 4.720632 41 H 7.551364 5.207107 5.527957 13.997260 4.713008 42 H 6.468386 3.238560 2.155238 13.260400 3.898104 43 H 3.361249 7.264187 8.649355 7.727069 5.754861 44 H 7.318831 2.102241 2.147881 12.585404 4.909435 45 H 4.100661 8.258817 9.952171 5.639037 7.043414 46 H 2.456765 6.344123 8.506611 5.656711 4.987563 47 H 5.844424 9.816914 11.702725 3.495706 8.886991 48 H 4.851549 8.286660 10.518224 3.496184 7.382972 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527601 0.000000 14 C 1.524827 3.896423 3.051069 0.000000 15 C 1.501185 2.895981 3.861842 2.486960 0.000000 16 C 3.177265 3.076813 1.394914 3.831318 4.500520 17 C 3.557824 3.650115 1.396577 3.588229 4.893423 18 C 3.667344 4.454001 5.894472 4.266046 2.218509 19 C 4.456455 4.380915 2.452130 4.851508 5.839438 20 C 4.737501 4.807878 2.440886 4.651803 6.152867 21 C 4.798476 2.532633 3.406936 5.984635 5.405243 22 C 3.907449 4.478269 6.147106 4.791737 2.435571 23 C 5.076530 5.076487 2.796228 5.169735 6.525936 24 C 4.930959 5.626586 7.046805 5.293776 3.579340 25 C 5.597697 3.471865 4.016557 6.503428 6.179146 26 C 6.159528 6.680878 8.310220 6.607772 4.722145 27 C 5.222687 6.018976 7.123162 5.282802 4.128794 28 C 7.354239 7.855142 9.433404 7.667546 5.971950 29 C 6.586205 7.298513 8.401788 6.554771 5.513142 30 C 7.546528 8.135251 9.483079 7.653010 6.311748 31 C 8.918109 9.472465 10.788476 8.949310 7.718364 32 H 1.096122 2.805350 2.641210 2.152434 2.110209 33 H 2.852338 1.093858 3.456210 4.181744 2.639710 34 H 2.732427 1.090804 2.895707 4.205012 3.045981 35 H 2.160596 4.176843 3.508490 1.090887 2.744632 36 H 2.167870 4.228805 2.675641 1.093027 3.441003 37 H 2.163619 4.700730 4.001810 1.092196 2.729689 38 H 3.221167 2.431021 2.696121 3.764172 3.741125 39 H 3.737115 3.895379 2.130714 3.583364 4.906526 40 H 5.174846 5.056647 3.427918 5.641711 6.490858 41 H 5.616942 5.721425 3.426240 5.350699 7.004909 42 H 4.940574 2.866917 3.709643 6.205904 5.545079 43 H 4.943103 5.330459 7.140685 5.843227 3.496281 44 H 6.457893 4.455000 4.811416 7.232824 7.034613 45 H 6.338326 6.754777 8.536022 6.949148 4.844009 46 H 4.575129 5.511700 6.319018 4.473001 3.727847 47 H 8.292433 8.710379 10.398268 8.662873 6.866858 48 H 7.055605 7.804836 8.689051 6.854478 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652132 6.785248 0.000000 19 C 1.384956 2.785479 8.010788 0.000000 20 C 2.757281 1.390997 8.124894 2.426983 0.000000 21 C 3.397675 4.134243 6.913032 4.111867 4.748958 22 C 6.643083 7.238343 1.376664 8.003762 8.516475 23 C 2.366533 2.386157 8.639207 1.387481 1.386680 24 C 7.936709 7.778997 1.464004 9.283516 9.147230 25 C 4.560231 4.134346 7.409044 5.150727 4.765644 26 C 9.121180 9.110245 2.503749 10.487609 10.479955 27 C 8.187760 7.617306 2.481513 9.476126 8.977159 28 C 10.332252 10.122821 3.772778 11.688300 11.501691 29 C 9.514961 8.796856 3.758622 10.786133 10.144736 30 C 10.518578 9.991226 4.270961 11.833551 11.358488 31 C 11.867766 11.216224 5.694776 13.167499 12.572020 32 H 2.770763 3.852824 4.307854 4.000081 4.825959 33 H 4.134130 4.467482 3.687014 5.458148 5.719900 34 H 2.953977 4.202582 4.709279 4.240118 5.205597 35 H 4.548884 3.781120 4.079640 5.566842 4.939521 36 H 3.363063 2.959608 5.333197 4.146297 3.809726 37 H 4.564215 4.592556 4.287279 5.527749 5.546954 38 H 3.975718 2.861338 4.930966 5.024183 4.173201 39 H 3.352056 1.084803 6.559235 3.870233 2.149238 40 H 2.153721 3.868182 8.675591 1.082757 3.412467 41 H 3.840857 2.165498 8.884346 3.401637 1.083675 42 H 3.304122 4.626884 7.146838 3.949668 5.128432 43 H 7.555383 8.270099 2.221048 8.907627 9.536660 44 H 5.441126 4.663579 8.145031 5.906469 5.178483 45 H 9.206525 9.465426 2.733888 10.581660 10.815120 46 H 7.457774 6.695432 2.672490 8.694664 8.034927 47 H 11.246231 11.135842 4.648500 12.613822 12.516037 48 H 9.885190 8.917530 4.628395 11.097648 10.225738 21 22 23 24 25 21 C 0.000000 22 C 6.820575 0.000000 23 C 4.716792 8.826064 0.000000 24 C 8.012729 2.532715 9.798968 0.000000 25 C 2.086788 7.661240 5.219032 8.232259 0.000000 26 C 8.980292 3.012170 11.080179 1.404281 9.262237 27 C 8.353774 3.777698 9.798767 1.403800 8.261396 28 C 10.101853 4.394943 12.196949 2.426213 10.188752 29 C 9.547302 4.954512 11.040552 2.426192 9.284344 30 C 10.368473 5.211813 12.188164 2.807069 10.206645 31 C 11.640813 6.611270 13.462406 4.230895 11.344005 32 H 4.770315 4.221468 4.858533 5.680553 5.927139 33 H 3.262870 3.773321 6.107894 4.754098 3.892917 34 H 2.651190 4.419856 5.193286 6.017358 4.134757 35 H 6.310398 4.895007 5.700033 4.860512 6.502002 36 H 5.953487 5.810027 4.305729 6.361073 6.444362 37 H 6.866976 4.716292 5.936074 5.297712 7.528848 38 H 3.742835 5.586060 5.069819 5.672884 3.230254 39 H 4.620204 7.202910 3.374242 7.385691 4.198543 40 H 4.576475 8.521808 2.162633 10.009702 5.858526 41 H 5.575532 9.382657 2.144435 9.808862 5.264042 42 H 1.081463 6.859145 4.814721 8.355722 3.147948 43 H 7.534097 1.080729 9.793381 2.938762 8.437416 44 H 3.131189 8.505800 5.763095 8.842721 1.080963 45 H 8.997183 2.705070 11.295015 2.163916 9.487622 46 H 7.826758 4.049103 8.918330 2.147357 7.647998 47 H 10.902681 5.052416 13.173970 3.409877 11.040498 48 H 9.977374 5.899818 11.220740 3.410086 9.521664 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413586 2.414038 1.404632 1.403430 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423827 32 H 6.802171 6.136870 8.069441 7.515116 8.390292 33 H 5.739967 5.202752 6.882823 6.440238 7.195598 34 H 6.966714 6.604840 8.228834 7.924228 8.662116 35 H 6.236236 4.591023 7.163802 5.781214 6.977161 36 H 7.688129 6.281474 8.734273 7.519779 8.668825 37 H 6.524873 5.381592 7.588147 6.626176 7.640250 38 H 6.927766 5.473253 7.827525 6.568906 7.678232 39 H 8.745737 7.049781 9.652248 8.139531 9.390150 40 H 11.157089 10.305414 12.404646 11.641553 12.636096 41 H 11.168792 9.505090 12.116763 10.595310 11.863650 42 H 9.265243 8.838663 10.462476 10.085748 10.845979 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872592 8.739833 10.700611 9.660626 10.610252 45 H 1.085683 3.404027 2.131301 3.873758 3.391651 46 H 3.393563 1.084527 3.873345 2.147063 3.400613 47 H 2.146651 3.873717 1.084833 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785910 0.000000 33 H 8.521039 3.317597 0.000000 34 H 10.037743 2.569019 1.776978 0.000000 35 H 8.210970 3.060569 4.275280 4.710617 0.000000 36 H 9.938418 2.498863 4.737120 4.518081 1.773430 37 H 8.931490 2.488630 4.909477 4.843342 1.770745 38 H 8.864204 4.030507 2.554293 3.491570 3.458333 39 H 10.548521 4.301587 4.499853 4.654441 3.451935 40 H 13.995512 4.535376 6.139109 4.710530 6.451831 41 H 13.014525 5.800584 6.568794 6.208890 5.490231 42 H 12.162521 4.674777 3.658138 2.546089 6.692573 43 H 6.610932 5.158372 4.582475 5.174869 5.960177 44 H 11.664737 6.869202 4.780771 5.186708 7.116251 45 H 4.580654 6.830976 5.827093 6.880789 6.735065 46 H 4.595610 5.570763 4.821508 6.187306 3.668544 47 H 2.673298 8.947636 7.715074 9.019706 8.204369 48 H 2.673148 8.046439 7.004856 8.522523 5.964563 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961376 4.801125 0.000000 39 H 3.100665 4.637038 2.389562 0.000000 40 H 4.964057 6.195005 6.000119 4.952906 0.000000 41 H 4.472020 6.239280 4.726478 2.500949 4.299540 42 H 6.163969 6.979450 4.552698 5.276649 4.176632 43 H 6.856942 5.698707 6.558921 8.254639 9.359614 44 H 7.135493 8.290570 3.752577 4.567539 6.642780 45 H 8.030281 6.812120 7.364085 9.212473 11.164692 46 H 5.407107 4.683915 4.680140 6.076098 9.572731 47 H 9.739508 8.541398 8.813695 10.691407 13.293346 48 H 7.736635 6.979375 6.749090 8.159696 12.007455 41 42 43 44 45 41 H 0.000000 42 H 6.043934 0.000000 43 H 10.421799 7.506728 0.000000 44 H 5.475193 4.164185 9.284017 0.000000 45 H 11.578291 9.168718 2.218197 10.171892 0.000000 46 H 8.513669 8.361942 4.797804 8.102463 4.296749 47 H 13.153909 11.222264 4.673888 11.557319 2.455818 48 H 10.571173 10.593165 6.336354 9.799008 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480759 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935731 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6127360268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1592 761. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2328 1755. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 2 cycles NFock= 2 Conv=0.94D-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 -0.000000804 -0.000004292 -0.000002096 2 9 -0.000000523 -0.000003136 -0.000002546 3 9 0.000000573 0.000002349 -0.000003444 4 8 0.000000429 0.000001718 0.000000664 5 7 -0.000000166 -0.000001452 0.000003410 6 7 0.000000162 -0.000000116 -0.000001151 7 7 -0.000000088 0.000000247 0.000003979 8 7 -0.000000070 -0.000001566 0.000005179 9 7 0.000000586 0.000003421 0.000003661 10 6 0.000000152 0.000000177 -0.000000515 11 6 0.000000029 -0.000000579 -0.000002804 12 6 -0.000000174 -0.000001916 0.000001254 13 6 0.000000333 0.000000675 -0.000001357 14 6 0.000000392 0.000001701 -0.000004222 15 6 -0.000000104 -0.000001832 -0.000001844 16 6 -0.000000369 -0.000001156 -0.000002049 17 6 0.000000330 0.000003020 -0.000001339 18 6 -0.000000361 -0.000001644 -0.000000735 19 6 -0.000000011 -0.000000450 -0.000003146 20 6 0.000000480 0.000003495 -0.000001709 21 6 -0.000001109 -0.000002705 0.000003070 22 6 -0.000000527 -0.000004286 -0.000001111 23 6 0.000000385 0.000001818 -0.000002831 24 6 -0.000000124 -0.000000660 0.000000364 25 6 -0.000000313 0.000000093 0.000006080 26 6 -0.000000353 -0.000002057 0.000000860 27 6 0.000000313 0.000001754 0.000000674 28 6 -0.000000161 -0.000000990 0.000001603 29 6 0.000000584 0.000002818 0.000001616 30 6 0.000000319 0.000001493 0.000001956 31 6 -0.000000168 0.000002257 0.000003229 32 1 -0.000000233 -0.000001843 -0.000003672 33 1 -0.000000274 -0.000002134 0.000002144 34 1 -0.000000634 -0.000003643 0.000000412 35 1 0.000000550 0.000003001 -0.000003246 36 1 0.000000399 0.000002382 -0.000004811 37 1 0.000000299 0.000001191 -0.000005784 38 1 0.000000156 0.000002191 0.000002375 39 1 0.000000752 0.000004300 -0.000000298 40 1 -0.000000186 -0.000001828 -0.000003843 41 1 0.000000935 0.000005291 -0.000001538 42 1 -0.000000712 -0.000004355 0.000002408 43 1 -0.000000876 -0.000005560 -0.000000789 44 1 0.000000128 0.000001377 0.000007050 45 1 -0.000000644 -0.000003934 0.000000600 46 1 0.000000452 0.000002807 0.000000250 47 1 -0.000000425 -0.000002099 0.000002169 48 1 0.000000669 0.000004659 0.000001873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007050 RMS 0.000002266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000085 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 29 DE= -1.18D-10 DEPred=-1.12D-11 R= 1.05D+01 Trust test= 1.05D+01 RLast= 3.91D-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 0 Eigenvalues --- 0.00109 0.00211 0.00285 0.00428 0.00499 Eigenvalues --- 0.00580 0.00975 0.01315 0.01469 0.01514 Eigenvalues --- 0.01543 0.01802 0.01885 0.02030 0.02042 Eigenvalues --- 0.02116 0.02124 0.02133 0.02154 0.02171 Eigenvalues --- 0.02174 0.02198 0.02208 0.02213 0.02233 Eigenvalues --- 0.02239 0.02258 0.02265 0.02274 0.02368 Eigenvalues --- 0.02374 0.02459 0.02802 0.03539 0.03873 Eigenvalues --- 0.04768 0.05009 0.05141 0.05482 0.05633 Eigenvalues --- 0.05669 0.05927 0.06377 0.06668 0.07050 Eigenvalues --- 0.07694 0.08166 0.08328 0.09321 0.12255 Eigenvalues --- 0.14706 0.15714 0.15908 0.15990 0.15994 Eigenvalues --- 0.16000 0.16005 0.16005 0.16008 0.16026 Eigenvalues --- 0.16044 0.16064 0.16207 0.16663 0.17161 Eigenvalues --- 0.17949 0.19293 0.19954 0.21592 0.22118 Eigenvalues --- 0.22592 0.23012 0.23443 0.23794 0.24140 Eigenvalues --- 0.24198 0.24255 0.24768 0.24900 0.24989 Eigenvalues --- 0.25218 0.25278 0.26056 0.26207 0.27336 Eigenvalues --- 0.27869 0.28625 0.29642 0.30009 0.31809 Eigenvalues --- 0.32380 0.33172 0.33381 0.34149 0.34306 Eigenvalues --- 0.34489 0.34538 0.34663 0.34860 0.35272 Eigenvalues --- 0.35372 0.35389 0.35473 0.35539 0.35620 Eigenvalues --- 0.35691 0.35801 0.35937 0.36024 0.36374 Eigenvalues --- 0.36888 0.41452 0.41783 0.42175 0.42538 Eigenvalues --- 0.43245 0.44091 0.44943 0.45252 0.46046 Eigenvalues --- 0.46597 0.46811 0.47103 0.47321 0.47596 Eigenvalues --- 0.48022 0.48648 0.48940 0.50609 0.51070 Eigenvalues --- 0.52361 0.53170 0.54509 0.55511 0.58770 Eigenvalues --- 0.62937 0.64019 1.22229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-8.66245766D-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= 1.09205462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 -0.00000 0.00000 -0.00000 -0.00000 3.31968 R2 3.23348 0.00000 0.00000 0.00000 0.00000 3.23348 R3 2.56593 0.00000 0.00000 0.00000 0.00000 2.56593 R4 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R5 2.66688 -0.00000 0.00000 -0.00000 -0.00000 2.66688 R6 1.84052 0.00000 0.00000 0.00000 0.00000 1.84052 R7 2.57175 0.00000 0.00000 0.00000 0.00000 2.57175 R8 2.73715 0.00000 0.00000 0.00000 0.00000 2.73715 R9 2.54394 0.00000 0.00000 0.00000 0.00000 2.54395 R10 2.45781 0.00000 0.00000 0.00000 0.00000 2.45781 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50968 0.00000 0.00000 0.00000 0.00000 2.50968 R13 2.50310 -0.00000 0.00000 -0.00000 -0.00000 2.50310 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.20956 0.00000 0.00000 0.00000 0.00000 2.20956 R16 2.94507 -0.00000 0.00000 -0.00000 -0.00000 2.94507 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92150 R18 2.89039 0.00000 0.00000 0.00000 0.00000 2.89039 R19 2.88151 -0.00000 0.00000 -0.00000 -0.00000 2.88150 R20 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R21 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 R22 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 R23 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R24 2.63601 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R28 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R29 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R30 2.62860 -0.00000 0.00000 -0.00000 -0.00000 2.62860 R31 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R32 2.60152 0.00000 0.00000 -0.00000 -0.00000 2.60152 R33 2.76657 -0.00000 0.00000 -0.00000 -0.00000 2.76657 R34 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R39 2.04228 -0.00000 0.00000 -0.00000 -0.00000 2.04228 R40 2.65371 -0.00000 0.00000 -0.00000 -0.00000 2.65371 R41 2.65280 -0.00000 0.00000 -0.00000 -0.00000 2.65280 R42 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R43 2.61438 -0.00000 0.00000 0.00000 0.00000 2.61438 R44 2.05164 -0.00000 0.00000 -0.00000 -0.00000 2.05164 R45 2.61667 -0.00000 0.00000 -0.00000 -0.00000 2.61667 R46 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R47 2.65437 -0.00000 0.00000 -0.00000 -0.00000 2.65437 R48 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R49 2.65210 -0.00000 0.00000 -0.00000 -0.00000 2.65210 R50 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R51 2.69064 -0.00000 0.00000 -0.00000 -0.00000 2.69064 A1 1.55719 -0.00000 0.00000 -0.00000 -0.00000 1.55719 A2 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A3 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A4 1.91172 -0.00000 0.00000 -0.00000 -0.00000 1.91172 A5 2.26802 -0.00000 0.00000 -0.00000 -0.00000 2.26802 A6 1.95172 -0.00000 0.00000 -0.00000 -0.00000 1.95172 A7 1.77971 -0.00000 0.00000 -0.00000 -0.00000 1.77971 A8 1.78497 -0.00000 0.00000 -0.00000 -0.00000 1.78497 A9 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A10 1.89863 0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A12 1.92271 0.00000 0.00000 0.00000 0.00000 1.92271 A13 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A14 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93741 A16 1.95733 0.00000 0.00000 0.00000 0.00000 1.95733 A17 1.84966 0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A19 1.90814 0.00000 0.00000 -0.00000 -0.00000 1.90814 A20 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A21 1.93298 0.00000 0.00000 0.00000 0.00000 1.93298 A22 1.90041 0.00000 0.00000 0.00000 0.00000 1.90041 A23 1.87602 -0.00000 0.00000 -0.00000 -0.00000 1.87602 A24 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A25 1.95711 -0.00000 0.00000 -0.00000 -0.00000 1.95711 A26 1.89990 -0.00000 0.00000 -0.00000 -0.00000 1.89990 A27 2.14127 0.00000 0.00000 0.00000 0.00000 2.14127 A28 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.02952 -0.00000 0.00000 -0.00000 -0.00000 2.02952 A30 1.92473 -0.00000 0.00000 -0.00000 -0.00000 1.92473 A31 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A32 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A33 1.89529 0.00000 0.00000 0.00000 0.00000 1.89529 A34 1.89213 0.00000 0.00000 0.00000 0.00000 1.89213 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98675 0.00000 0.00000 0.00000 0.00000 1.98675 A37 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07747 0.00000 0.00000 0.00000 0.00000 2.07747 A40 2.04504 -0.00000 0.00000 -0.00000 -0.00000 2.04504 A41 2.16061 -0.00000 0.00000 -0.00000 -0.00000 2.16061 A42 2.13348 -0.00000 0.00000 -0.00000 -0.00000 2.13348 A43 2.05583 -0.00000 0.00000 -0.00000 -0.00000 2.05583 A44 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A45 2.00088 0.00000 0.00000 -0.00000 -0.00000 2.00088 A46 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A47 2.20121 -0.00000 0.00000 -0.00000 -0.00000 2.20121 A48 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A49 2.11316 -0.00000 0.00000 -0.00000 -0.00000 2.11316 A50 2.12433 -0.00000 0.00000 -0.00000 -0.00000 2.12433 A51 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A54 1.93187 0.00000 0.00000 0.00000 0.00000 1.93187 A55 2.13611 -0.00000 0.00000 -0.00000 -0.00000 2.13611 A56 2.21516 0.00000 0.00000 0.00000 0.00000 2.21516 A57 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A58 2.10462 -0.00000 0.00000 -0.00000 -0.00000 2.10462 A59 2.25029 -0.00000 0.00000 0.00000 0.00000 2.25029 A60 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.13027 0.00000 0.00000 0.00000 0.00000 2.13027 A63 2.12202 0.00000 0.00000 0.00000 0.00000 2.12202 A64 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A65 2.06992 -0.00000 0.00000 -0.00000 -0.00000 2.06992 A66 2.01624 0.00000 0.00000 0.00000 0.00000 2.01624 A67 2.11527 -0.00000 0.00000 -0.00000 -0.00000 2.11527 A68 2.15164 -0.00000 0.00000 -0.00000 -0.00000 2.15164 A69 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A70 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A71 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A72 2.11069 0.00000 0.00000 0.00000 0.00000 2.11069 A73 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 A74 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A75 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A76 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A77 2.08951 0.00000 0.00000 0.00000 0.00000 2.08951 A78 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A79 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A80 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A81 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A82 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A83 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14210 -0.00000 0.00000 -0.00000 -0.00000 3.14210 D1 0.00782 -0.00000 0.00000 -0.00001 -0.00001 0.00781 D2 -3.12794 -0.00000 0.00000 -0.00000 -0.00000 -3.12794 D3 -0.00658 0.00000 0.00000 0.00001 0.00001 -0.00658 D4 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13724 D5 -2.87331 -0.00000 0.00000 -0.00000 -0.00000 -2.87331 D6 -0.79822 0.00000 0.00000 -0.00000 -0.00000 -0.79822 D7 1.32580 -0.00000 0.00000 -0.00000 -0.00000 1.32580 D8 3.00382 0.00000 0.00000 0.00000 0.00000 3.00383 D9 0.01649 0.00000 0.00000 0.00001 0.00001 0.01650 D10 -1.03679 -0.00000 0.00000 -0.00000 -0.00000 -1.03680 D11 1.04752 0.00000 0.00000 -0.00000 -0.00000 1.04752 D12 3.10300 0.00000 0.00000 -0.00000 -0.00000 3.10300 D13 1.91477 -0.00000 0.00000 -0.00001 -0.00001 1.91476 D14 -2.28410 -0.00000 0.00000 -0.00001 -0.00001 -2.28410 D15 -0.22862 -0.00000 0.00000 -0.00001 -0.00001 -0.22863 D16 -0.02335 -0.00000 0.00000 -0.00001 -0.00001 -0.02336 D17 3.12756 -0.00000 0.00000 -0.00000 -0.00000 3.12756 D18 -2.99011 -0.00000 0.00000 -0.00000 -0.00000 -2.99012 D19 0.16079 -0.00000 0.00000 0.00000 0.00000 0.16079 D20 -0.00666 0.00000 0.00000 0.00000 0.00000 -0.00666 D21 3.12881 0.00000 0.00000 -0.00000 -0.00000 3.12881 D22 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D23 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D24 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D25 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D26 0.01867 0.00000 0.00000 0.00001 0.00001 0.01868 D27 -3.13276 -0.00000 0.00000 0.00000 0.00000 -3.13276 D28 -0.00833 -0.00000 0.00000 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0.00000 0.00000 -2.92960 D47 1.25267 0.00000 0.00000 0.00000 0.00000 1.25267 D48 -3.05159 0.00000 0.00000 0.00000 0.00000 -3.05159 D49 0.08048 -0.00000 0.00000 0.00000 0.00000 0.08049 D50 1.17776 0.00000 0.00000 0.00001 0.00001 1.17777 D51 -1.97335 0.00000 0.00000 0.00000 0.00000 -1.97334 D52 -0.94566 0.00000 0.00000 0.00000 0.00000 -0.94566 D53 2.18642 -0.00000 0.00000 0.00000 0.00000 2.18642 D54 1.11831 0.00000 0.00000 0.00000 0.00000 1.11831 D55 -0.97985 0.00000 0.00000 0.00000 0.00000 -0.97984 D56 -3.07389 0.00000 0.00000 0.00000 0.00000 -3.07389 D57 -1.06522 0.00000 0.00000 0.00000 0.00000 -1.06521 D58 3.11981 0.00000 0.00000 0.00000 0.00000 3.11982 D59 1.02577 0.00000 0.00000 0.00000 0.00000 1.02577 D60 -3.13051 -0.00000 0.00000 0.00000 0.00000 -3.13050 D61 1.05452 -0.00000 0.00000 0.00000 0.00000 1.05453 D62 -1.03952 -0.00000 0.00000 0.00000 0.00000 -1.03952 D63 1.78231 0.00000 0.00000 -0.00000 -0.00000 1.78230 D64 -1.35276 0.00000 0.00000 0.00000 0.00000 -1.35276 D65 -2.32869 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0.00000 3.13636 D84 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D85 0.00448 -0.00000 0.00000 -0.00000 -0.00000 0.00448 D86 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D87 -3.13377 -0.00000 0.00000 -0.00000 -0.00000 -3.13377 D88 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D89 -3.13408 0.00000 0.00000 -0.00000 -0.00000 -3.13409 D90 0.00721 0.00000 0.00000 -0.00000 -0.00000 0.00721 D91 0.00403 -0.00000 0.00000 -0.00000 -0.00000 0.00402 D92 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D95 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D96 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D97 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D98 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D99 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D100 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D101 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D102 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D103 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D106 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D107 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D108 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D109 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D110 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D111 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D112 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D113 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D114 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D115 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D117 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14130 D120 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D121 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D122 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D123 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.859858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755578 -1.464852 2.590330 2 9 0 -3.558755 -1.029025 1.726996 3 9 0 -6.952115 -0.992208 -1.506643 4 8 0 -0.809196 0.388079 -1.204966 5 7 0 -2.246226 1.997528 0.858429 6 7 0 1.598337 -1.026741 0.198298 7 7 0 -2.024847 2.787059 -0.227715 8 7 0 -3.926053 3.413367 0.842357 9 7 0 8.787178 0.604616 -1.729227 10 6 0 -1.522310 -0.149298 -0.112116 11 6 0 -0.843690 -1.505744 0.246132 12 6 0 -1.418487 0.829717 1.079872 13 6 0 -2.986493 -0.388298 -0.484279 14 6 0 -0.758307 -2.413765 -0.975876 15 6 0 0.514420 -1.315230 0.856706 16 6 0 -3.938908 -0.815345 0.441099 17 6 0 -3.442291 -0.174642 -1.786979 18 6 0 2.686257 -0.898609 1.033709 19 6 0 -5.272701 -1.025101 0.132711 20 6 0 -4.770218 -0.373123 -2.150419 21 6 0 -3.386305 2.376685 1.465642 22 6 0 2.412293 -1.099338 2.367822 23 6 0 -5.664274 -0.796201 -1.178539 24 6 0 3.994188 -0.576522 0.460227 25 6 0 -3.061314 3.616129 -0.181428 26 6 0 5.137385 -0.443282 1.264811 27 6 0 4.122972 -0.394210 -0.925713 28 6 0 6.367763 -0.140104 0.709612 29 6 0 5.349235 -0.090896 -1.492827 30 6 0 6.484964 0.038833 -0.678637 31 6 0 7.749041 0.349751 -1.255457 32 1 0 -1.485153 -1.973752 1.001763 33 1 0 -0.376946 1.148104 1.181591 34 1 0 -1.740456 0.372539 2.016450 35 1 0 -0.113623 -1.967406 -1.734283 36 1 0 -1.748817 -2.572395 -1.409965 37 1 0 -0.344517 -3.386253 -0.700312 38 1 0 -1.061171 1.326429 -1.272883 39 1 0 -2.720513 0.151440 -2.528265 40 1 0 -5.976268 -1.351917 0.888058 41 1 0 -5.112691 -0.205119 -3.164736 42 1 0 -3.766798 1.878320 2.346789 43 1 0 3.085526 -1.062350 3.212431 44 1 0 -3.184820 4.399622 -0.915843 45 1 0 5.066616 -0.578587 2.339703 46 1 0 3.241244 -0.494726 -1.549132 47 1 0 7.244444 -0.039980 1.340696 48 1 0 5.438421 0.047620 -2.565218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421398 0.000000 3 F 8.741689 4.687502 0.000000 4 O 4.504014 4.262001 6.303305 0.000000 5 N 4.898814 3.411328 6.056194 2.985461 0.000000 6 N 2.573713 5.378895 8.718844 3.125233 4.935852 7 N 5.809552 4.553709 6.340069 2.861456 1.360911 8 N 6.983559 4.544485 5.838146 4.801947 2.196970 9 N 9.351356 12.924252 15.821654 9.613123 11.418063 10 C 3.771296 2.881554 5.669037 1.411250 2.464726 11 C 2.838062 3.129184 6.375641 2.386093 3.822948 12 C 3.503297 2.907651 6.374206 2.405569 1.448437 13 C 4.961379 2.372288 4.139577 2.421316 2.836023 14 C 3.988748 4.131044 6.376974 2.811654 5.003807 15 C 1.756701 4.174933 7.838297 2.983908 4.312253 16 C 5.203773 1.357832 3.592269 3.735352 3.309320 17 C 6.200611 3.618225 3.614674 2.754738 3.625890 18 C 2.543859 6.284729 9.967967 4.345736 5.722562 19 C 6.524831 2.340805 2.347126 4.869223 4.338491 20 C 7.362133 4.114875 2.357623 4.142826 4.587340 21 C 5.759993 3.420073 5.735758 4.210486 1.346198 22 C 1.711086 6.005749 10.134846 5.035396 5.794018 23 C 7.474354 3.595768 1.343356 4.997499 4.861812 24 C 3.976816 7.671793 11.129373 5.174536 6.762179 25 C 6.933086 5.046482 6.175054 4.066936 2.089388 26 C 4.690505 8.728090 12.415244 6.492517 7.787195 27 C 4.984795 8.151612 11.106423 5.001624 7.033509 28 C 6.065367 10.018033 13.529856 7.446699 8.876509 29 C 6.297747 9.518383 12.334333 6.183733 8.220763 30 C 6.765581 10.382855 13.501990 7.321459 9.079247 31 C 8.184827 11.775495 14.764414 8.558472 10.348383 32 H 2.793457 2.391296 6.094523 3.302244 4.046090 33 H 3.177215 3.893747 7.418921 2.541679 2.078500 34 H 3.152067 2.313952 6.437089 3.353357 2.058496 35 H 4.439635 4.972921 6.911426 2.512431 5.195272 36 H 4.847784 3.936799 5.438809 3.112767 5.126131 37 H 3.966147 4.666869 7.074035 3.836168 5.918722 38 H 5.100612 4.559096 6.335136 0.973963 2.529273 39 H 6.394969 4.494818 4.500899 2.336718 3.886218 40 H 6.944655 2.579233 2.610797 5.840116 5.013270 41 H 8.315305 5.198324 2.598511 4.765779 5.408709 42 H 5.629209 2.979946 5.764991 4.856253 2.131095 43 H 2.444929 6.808385 11.091836 6.065146 6.582686 44 H 7.887461 6.049349 6.604043 4.671152 3.130345 45 H 4.408325 8.658830 12.625980 6.929956 7.893554 46 H 4.924919 7.566932 10.205580 4.159791 6.489992 47 H 6.759972 10.855254 14.510560 8.457230 9.718890 48 H 7.127151 10.026537 12.479071 6.403040 8.635815 6 7 8 9 10 6 N 0.000000 7 N 5.277691 0.000000 8 N 7.116759 2.269779 0.000000 9 N 7.619456 11.131823 13.271336 0.000000 10 C 3.256486 2.981292 4.402452 10.462742 0.000000 11 C 2.489021 4.477480 5.835589 10.055311 1.558465 12 C 3.650320 2.430770 3.608261 10.587601 1.545990 13 C 4.679122 3.327684 4.134658 11.880871 1.529529 14 C 2.975952 5.404853 6.877213 10.039643 2.541179 15 C 1.300616 4.944959 6.486728 8.877577 2.538953 16 C 5.546595 4.133795 4.247727 12.987681 2.567024 17 C 5.484098 3.634848 4.474510 12.254407 2.547967 18 C 1.377643 6.113088 7.896353 6.864018 4.425655 19 C 6.871351 5.021058 4.692234 14.275958 3.859067 20 C 6.819251 4.606582 4.899677 13.599131 3.841052 21 C 6.167343 2.211206 1.324584 12.709882 3.513458 22 C 2.318324 6.444308 7.928819 7.767137 4.746975 23 C 7.395562 5.195117 4.982560 14.529625 4.325691 24 C 2.451818 6.929339 8.876680 5.400143 5.562540 25 C 6.588838 1.328067 1.355367 12.322810 4.068388 26 C 3.742023 7.997519 9.858910 4.835632 6.806900 27 C 2.835010 6.957252 9.078024 4.837159 5.708864 28 C 4.878011 8.937716 10.890703 3.515126 7.932753 29 C 4.219591 8.016248 10.186457 3.515547 7.009130 30 C 5.077754 8.953936 11.049442 2.593075 8.029494 31 C 6.468330 10.125493 12.251301 1.169249 9.354904 32 H 3.324198 4.946535 5.916457 10.937416 2.137929 33 H 3.098154 2.718069 4.224057 9.630649 2.160738 34 H 4.051073 3.308635 3.924534 11.176539 2.202429 35 H 2.747822 5.341111 7.080001 9.264965 2.814488 36 H 4.022312 5.495239 6.755935 11.009201 2.758100 37 H 3.185825 6.415344 7.838499 10.018660 3.494431 38 H 3.843795 2.038257 4.127603 9.885304 1.933339 39 H 5.241634 3.566928 4.842994 11.544296 2.713653 40 H 7.612893 5.830076 5.187813 15.120764 4.720633 41 H 7.551354 5.207110 5.527961 13.997239 4.713008 42 H 6.468390 3.238560 2.155238 13.260412 3.898099 43 H 3.361249 7.264191 8.649366 7.727068 5.754862 44 H 7.318833 2.102241 2.147880 12.585404 4.909439 45 H 4.100661 8.258817 9.952177 5.639036 7.043412 46 H 2.456765 6.344129 8.506618 5.656710 4.987563 47 H 5.844424 9.816915 11.702732 3.495706 8.886990 48 H 4.851549 8.286666 10.518232 3.496183 7.382972 11 12 13 14 15 11 C 0.000000 12 C 2.545564 0.000000 13 C 2.524637 2.527602 0.000000 14 C 1.524827 3.896423 3.051064 0.000000 15 C 1.501185 2.895985 3.861843 2.486960 0.000000 16 C 3.177269 3.076814 1.394915 3.831316 4.500527 17 C 3.557823 3.650116 1.396577 3.588221 4.893421 18 C 3.667344 4.454006 5.894472 4.266046 2.218509 19 C 4.456458 4.380916 2.452130 4.851505 5.839444 20 C 4.737500 4.807879 2.440887 4.651795 6.152866 21 C 4.798474 2.532634 3.406930 5.984629 5.405247 22 C 3.907449 4.478275 6.147109 4.791737 2.435571 23 C 5.076531 5.076488 2.796228 5.169729 6.525938 24 C 4.930959 5.626591 7.046803 5.293776 3.579340 25 C 5.597700 3.471865 4.016560 6.503430 6.179150 26 C 6.159528 6.680882 8.310218 6.607773 4.722145 27 C 5.222687 6.018982 7.123159 5.282802 4.128795 28 C 7.354239 7.855147 9.433402 7.667547 5.971950 29 C 6.586205 7.298519 8.401784 6.554771 5.513142 30 C 7.546528 8.135256 9.483075 7.653010 6.311748 31 C 8.918108 9.472471 10.788471 8.949310 7.718364 32 H 1.096122 2.805350 2.641213 2.152434 2.110209 33 H 2.852340 1.093858 3.456211 4.181747 2.639715 34 H 2.732428 1.090804 2.895709 4.205012 3.045987 35 H 2.160596 4.176846 3.508486 1.090887 2.744630 36 H 2.167869 4.228803 2.675633 1.093027 3.441003 37 H 2.163618 4.700731 4.001805 1.092196 2.729691 38 H 3.221166 2.431019 2.696118 3.764171 3.741122 39 H 3.737112 3.895380 2.130714 3.583355 4.906520 40 H 5.174851 5.056647 3.427918 5.641710 6.490867 41 H 5.616940 5.721427 3.426240 5.350690 7.004906 42 H 4.940568 2.866917 3.709634 6.205894 5.545082 43 H 4.943103 5.330466 7.140688 5.843226 3.496281 44 H 6.457897 4.455001 4.811420 7.232829 7.034617 45 H 6.338326 6.754781 8.536021 6.949149 4.844009 46 H 4.575130 5.511706 6.319014 4.473001 3.727848 47 H 8.292433 8.710383 10.398265 8.662874 6.866858 48 H 7.055605 7.804842 8.689046 6.854478 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652137 6.785242 0.000000 19 C 1.384956 2.785479 8.010793 0.000000 20 C 2.757281 1.390997 8.124889 2.426983 0.000000 21 C 3.397663 4.134240 6.913040 4.111854 4.748953 22 C 6.643092 7.238341 1.376664 8.003772 8.516475 23 C 2.366533 2.386157 8.639207 1.387480 1.386680 24 C 7.936714 7.778989 1.464004 9.283519 9.147222 25 C 4.560227 4.134353 7.409048 5.150721 4.765649 26 C 9.121186 9.110237 2.503749 10.487614 10.479948 27 C 8.187762 7.617296 2.481513 9.476125 8.977147 28 C 10.332256 10.122811 3.772778 11.688303 11.501682 29 C 9.514962 8.796844 3.758622 10.786132 10.144723 30 C 10.518581 9.991215 4.270961 11.833551 11.358476 31 C 11.867767 11.216212 5.694775 13.167497 12.572006 32 H 2.770770 3.852826 4.307855 4.000089 4.825963 33 H 4.134131 4.467483 3.687020 5.458149 5.719901 34 H 2.953980 4.202585 4.709287 4.240121 5.205600 35 H 4.548883 3.781113 4.079637 5.566839 4.939513 36 H 3.363058 2.959597 5.333197 4.146290 3.809715 37 H 4.564212 4.592548 4.287283 5.527745 5.546944 38 H 3.975714 2.861335 4.930961 5.024179 4.173197 39 H 3.352056 1.084803 6.559225 3.870233 2.149238 40 H 2.153721 3.868182 8.675600 1.082757 3.412467 41 H 3.840857 2.165498 8.884338 3.401637 1.083675 42 H 3.304105 4.626877 7.146848 3.949650 5.128424 43 H 7.555394 8.270098 2.221048 8.907638 9.536661 44 H 5.441123 4.663588 8.145033 5.906465 5.178490 45 H 9.206532 9.465420 2.733888 10.581667 10.815115 46 H 7.457774 6.695421 2.672490 8.694662 8.034915 47 H 11.246236 11.135833 4.648500 12.613826 12.516028 48 H 9.885189 8.917517 4.628395 11.097644 10.225722 21 22 23 24 25 21 C 0.000000 22 C 6.820587 0.000000 23 C 4.716783 8.826070 0.000000 24 C 8.012738 2.532715 9.798965 0.000000 25 C 2.086787 7.661245 5.219031 8.232263 0.000000 26 C 8.980302 3.012169 11.080178 1.404281 9.262240 27 C 8.353782 3.777697 9.798760 1.403800 8.261401 28 C 10.101863 4.394943 12.196946 2.426213 10.188755 29 C 9.547311 4.954512 11.040544 2.426191 9.284349 30 C 10.368483 5.211813 12.188157 2.807069 10.206649 31 C 11.640823 6.611269 13.462397 4.230895 11.344009 32 H 4.770311 4.221470 4.858538 5.680554 5.927141 33 H 3.262873 3.773326 6.107894 4.754105 3.892917 34 H 2.651190 4.419865 5.193290 6.017366 4.134756 35 H 6.310396 4.895004 5.700026 4.860509 6.502008 36 H 5.953475 5.810027 4.305720 6.361073 6.444360 37 H 6.866970 4.716294 5.936066 5.297717 7.528850 38 H 3.742834 5.586056 5.069814 5.672878 3.230259 39 H 4.620205 7.202903 3.374242 7.385677 4.198555 40 H 4.576459 8.521822 2.162633 10.009709 5.858518 41 H 5.575529 9.382655 2.144435 9.808851 5.264049 42 H 1.081463 6.859159 4.814708 8.355733 3.147947 43 H 7.534111 1.080729 9.793388 2.938761 8.437422 44 H 3.131189 8.505803 5.763096 8.842723 1.080963 45 H 8.997194 2.705070 11.295016 2.163916 9.487623 46 H 7.826766 4.049103 8.918322 2.147357 7.648005 47 H 10.902692 5.052415 13.173967 3.409877 11.040500 48 H 9.977383 5.899817 11.220729 3.410086 9.521671 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413586 2.414038 1.404632 1.403429 0.000000 31 C 3.715023 3.716259 2.451405 2.451445 1.423826 32 H 6.802172 6.136871 8.069442 7.515117 8.390292 33 H 5.739972 5.202761 6.882829 6.440247 7.195605 34 H 6.966722 6.604848 8.228841 7.924236 8.662124 35 H 6.236233 4.591020 7.163799 5.781212 6.977158 36 H 7.688129 6.281473 8.734272 7.519777 8.668824 37 H 6.524878 5.381597 7.588153 6.626181 7.640255 38 H 6.927760 5.473249 7.827519 6.568903 7.678228 39 H 8.745724 7.049765 9.652233 8.139514 9.390134 40 H 11.157098 10.305416 12.404653 11.641555 12.636100 41 H 11.168781 9.505075 12.116749 10.595293 11.863633 42 H 9.265257 8.838673 10.462490 10.085758 10.845992 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872592 8.739837 10.700610 9.660630 10.610253 45 H 1.085683 3.404027 2.131301 3.873758 3.391651 46 H 3.393563 1.084527 3.873345 2.147063 3.400613 47 H 2.146650 3.873716 1.084832 3.409290 2.158872 48 H 3.873078 2.147929 3.409315 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785910 0.000000 33 H 8.521046 3.317597 0.000000 34 H 10.037751 2.569018 1.776978 0.000000 35 H 8.210966 3.060569 4.275285 4.710619 0.000000 36 H 9.938416 2.498864 4.737120 4.518078 1.773430 37 H 8.931494 2.488628 4.909481 4.843342 1.770745 38 H 8.864199 4.030505 2.554292 3.491568 3.458335 39 H 10.548503 4.301587 4.499854 4.654442 3.451925 40 H 13.995514 4.535385 6.139110 4.710533 6.451830 41 H 13.014506 5.800587 6.568794 6.208893 5.490221 42 H 12.162534 4.674769 3.658142 2.546088 6.692567 43 H 6.610931 5.158374 4.582481 5.174880 5.960173 44 H 11.664738 6.869205 4.780770 5.186707 7.116259 45 H 4.580653 6.830977 5.827096 6.880797 6.735062 46 H 4.595609 5.570763 4.821518 6.187314 3.668541 47 H 2.673298 8.947637 7.715078 9.019714 8.204365 48 H 2.673148 8.046439 7.004866 8.522531 5.964560 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961373 4.801125 0.000000 39 H 3.100655 4.637029 2.389561 0.000000 40 H 4.964052 6.195003 6.000115 4.952906 0.000000 41 H 4.472008 6.239269 4.726475 2.500949 4.299540 42 H 6.163953 6.979439 4.552695 5.276645 4.176611 43 H 6.856942 5.698709 6.558917 8.254633 9.359630 44 H 7.135495 8.290575 3.752584 4.567553 6.642773 45 H 8.030281 6.812125 7.364077 9.212461 11.164703 46 H 5.407105 4.683919 4.680138 6.076082 9.572731 47 H 9.739508 8.541404 8.813688 10.691392 13.293354 48 H 7.736633 6.979379 6.749087 8.159679 12.007454 41 42 43 44 45 41 H 0.000000 42 H 6.043927 0.000000 43 H 10.421798 7.506745 0.000000 44 H 5.475203 4.164184 9.284020 0.000000 45 H 11.578282 9.168732 2.218197 10.171890 0.000000 46 H 8.513652 8.361949 4.797804 8.102469 4.296749 47 H 13.153895 11.222279 4.673887 11.557317 2.455818 48 H 10.571153 10.593174 6.336354 9.799013 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480758 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935728 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6126660623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 965. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2631 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 965. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2827 2503. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000575 -0.000004736 -0.000002294 2 9 -0.000000415 -0.000003253 -0.000002711 3 9 0.000000292 0.000002288 -0.000003511 4 8 0.000000182 0.000002381 0.000000678 5 7 -0.000000484 -0.000001809 0.000002815 6 7 -0.000000190 -0.000000484 -0.000001162 7 7 -0.000000010 0.000000271 0.000004934 8 7 -0.000000651 -0.000001731 0.000004983 9 7 0.000000341 0.000003279 0.000003788 10 6 -0.000000052 -0.000000030 -0.000000393 11 6 -0.000000093 -0.000000429 -0.000002552 12 6 -0.000000511 -0.000002012 0.000001306 13 6 -0.000000087 0.000000702 -0.000001299 14 6 0.000000343 0.000001560 -0.000004236 15 6 -0.000000326 -0.000001282 -0.000001957 16 6 0.000000142 -0.000000821 -0.000002503 17 6 0.000000680 0.000002895 -0.000000780 18 6 -0.000000219 -0.000001826 -0.000000522 19 6 0.000000058 -0.000000499 -0.000002963 20 6 0.000000686 0.000003570 -0.000001852 21 6 0.000000030 -0.000002826 0.000003740 22 6 -0.000000675 -0.000003922 -0.000000929 23 6 0.000000350 0.000001789 -0.000002748 24 6 -0.000000100 -0.000000701 0.000000300 25 6 0.000000046 0.000000224 0.000005360 26 6 -0.000000321 -0.000002044 0.000000917 27 6 0.000000207 0.000001757 0.000000636 28 6 -0.000000250 -0.000001060 0.000001930 29 6 0.000000242 0.000002767 0.000001452 30 6 0.000000085 0.000001350 0.000002186 31 6 0.000000765 0.000002656 0.000002761 32 1 -0.000000167 -0.000001846 -0.000003657 33 1 -0.000000525 -0.000002094 0.000002084 34 1 -0.000000541 -0.000003622 0.000000316 35 1 0.000000553 0.000002985 -0.000003294 36 1 0.000000575 0.000002350 -0.000004761 37 1 0.000000332 0.000001164 -0.000005845 38 1 0.000000439 0.000002115 0.000002066 39 1 0.000000639 0.000004255 -0.000000266 40 1 -0.000000233 -0.000001841 -0.000003818 41 1 0.000000849 0.000005304 -0.000001635 42 1 -0.000000762 -0.000004253 0.000002469 43 1 -0.000000855 -0.000005513 -0.000000783 44 1 0.000000025 0.000001510 0.000006964 45 1 -0.000000637 -0.000003929 0.000000616 46 1 0.000000443 0.000002802 0.000000243 47 1 -0.000000349 -0.000002090 0.000002178 48 1 0.000000725 0.000004681 0.000001753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006964 RMS 0.000002265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000082 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 30 DE= 9.19D-11 DEPred=-9.86D-12 R=-9.32D+00 Trust test=-9.32D+00 RLast= 3.43D-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 0 Eigenvalues --- 0.00112 0.00210 0.00291 0.00421 0.00487 Eigenvalues --- 0.00569 0.00976 0.01320 0.01463 0.01515 Eigenvalues --- 0.01539 0.01802 0.01885 0.02030 0.02042 Eigenvalues --- 0.02115 0.02124 0.02133 0.02154 0.02171 Eigenvalues --- 0.02174 0.02198 0.02207 0.02213 0.02232 Eigenvalues --- 0.02240 0.02258 0.02265 0.02274 0.02368 Eigenvalues --- 0.02373 0.02459 0.02833 0.03553 0.03876 Eigenvalues --- 0.04771 0.05014 0.05158 0.05484 0.05632 Eigenvalues --- 0.05669 0.05930 0.06400 0.06668 0.07050 Eigenvalues --- 0.07710 0.08179 0.08345 0.09317 0.12246 Eigenvalues --- 0.14686 0.15710 0.15900 0.15990 0.15994 Eigenvalues --- 0.16000 0.16005 0.16005 0.16008 0.16023 Eigenvalues --- 0.16044 0.16065 0.16206 0.16714 0.17213 Eigenvalues --- 0.17985 0.19290 0.19945 0.21598 0.22121 Eigenvalues --- 0.22587 0.23006 0.23442 0.23771 0.24133 Eigenvalues --- 0.24197 0.24280 0.24765 0.24894 0.24989 Eigenvalues --- 0.25216 0.25271 0.26063 0.26211 0.27312 Eigenvalues --- 0.27866 0.28647 0.29668 0.30018 0.31977 Eigenvalues --- 0.32367 0.33128 0.33386 0.34153 0.34307 Eigenvalues --- 0.34489 0.34540 0.34663 0.34859 0.35273 Eigenvalues --- 0.35373 0.35390 0.35474 0.35539 0.35622 Eigenvalues --- 0.35694 0.35798 0.35939 0.36037 0.36361 Eigenvalues --- 0.36901 0.41457 0.41788 0.42162 0.42583 Eigenvalues --- 0.43262 0.44380 0.45048 0.45244 0.46046 Eigenvalues --- 0.46587 0.46808 0.47102 0.47354 0.47560 Eigenvalues --- 0.48032 0.48637 0.48977 0.50607 0.50991 Eigenvalues --- 0.52374 0.53166 0.54513 0.55504 0.58758 Eigenvalues --- 0.62923 0.64067 1.22221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.97260973D-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= 1.12102264D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 -0.00000 0.00000 0.00000 0.00000 3.31968 R2 3.23348 -0.00000 0.00000 -0.00000 -0.00000 3.23348 R3 2.56593 -0.00000 0.00000 -0.00000 -0.00000 2.56593 R4 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R5 2.66688 0.00000 0.00000 0.00000 0.00000 2.66688 R6 1.84052 -0.00000 0.00000 -0.00000 -0.00000 1.84052 R7 2.57175 -0.00000 0.00000 -0.00000 -0.00000 2.57175 R8 2.73715 -0.00000 0.00000 -0.00000 -0.00000 2.73715 R9 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54394 R10 2.45781 -0.00000 0.00000 -0.00000 -0.00000 2.45781 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50968 -0.00000 0.00000 -0.00000 -0.00000 2.50968 R13 2.50310 0.00000 0.00000 0.00000 0.00000 2.50310 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.20956 -0.00000 0.00000 -0.00000 -0.00000 2.20956 R16 2.94507 0.00000 0.00000 0.00000 0.00000 2.94507 R17 2.92150 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89039 -0.00000 0.00000 -0.00000 -0.00000 2.89039 R19 2.88150 0.00000 0.00000 0.00000 0.00000 2.88150 R20 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R21 2.07137 -0.00000 0.00000 -0.00000 -0.00000 2.07137 R22 2.06709 -0.00000 0.00000 -0.00000 -0.00000 2.06709 R23 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R24 2.63601 -0.00000 0.00000 -0.00000 -0.00000 2.63601 R25 2.63915 -0.00000 0.00000 -0.00000 -0.00000 2.63915 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R28 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R29 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R30 2.62860 0.00000 0.00000 0.00000 0.00000 2.62860 R31 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R32 2.60152 0.00000 0.00000 0.00000 0.00000 2.60152 R33 2.76657 0.00000 0.00000 0.00000 0.00000 2.76657 R34 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R39 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R40 2.65371 0.00000 0.00000 0.00000 0.00000 2.65371 R41 2.65280 0.00000 0.00000 0.00000 0.00000 2.65280 R42 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R43 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R44 2.05164 0.00000 0.00000 0.00000 0.00000 2.05164 R45 2.61667 0.00000 0.00000 0.00000 0.00000 2.61667 R46 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R47 2.65437 0.00000 0.00000 0.00000 0.00000 2.65437 R48 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R49 2.65210 0.00000 0.00000 0.00000 0.00000 2.65210 R50 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R51 2.69064 0.00000 0.00000 0.00000 0.00000 2.69064 A1 1.55719 0.00000 0.00000 0.00000 0.00000 1.55719 A2 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A3 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A4 1.91172 0.00000 0.00000 0.00000 0.00000 1.91172 A5 2.26802 0.00000 0.00000 0.00000 0.00000 2.26802 A6 1.95172 0.00000 0.00000 0.00000 0.00000 1.95172 A7 1.77971 0.00000 0.00000 0.00000 0.00000 1.77971 A8 1.78497 0.00000 0.00000 0.00000 0.00000 1.78497 A9 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A10 1.89863 -0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93349 -0.00000 0.00000 0.00000 0.00000 1.93349 A12 1.92271 -0.00000 0.00000 -0.00000 -0.00000 1.92271 A13 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A14 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93741 0.00000 0.00000 0.00000 0.00000 1.93742 A16 1.95733 -0.00000 0.00000 -0.00000 -0.00000 1.95733 A17 1.84966 -0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92930 -0.00000 0.00000 -0.00000 -0.00000 1.92930 A19 1.90814 -0.00000 0.00000 0.00000 0.00000 1.90814 A20 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A21 1.93298 -0.00000 0.00000 -0.00000 -0.00000 1.93298 A22 1.90041 -0.00000 0.00000 -0.00000 -0.00000 1.90041 A23 1.87602 0.00000 0.00000 0.00000 0.00000 1.87602 A24 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A25 1.95711 0.00000 0.00000 0.00000 0.00000 1.95711 A26 1.89990 -0.00000 0.00000 0.00000 0.00000 1.89990 A27 2.14127 -0.00000 0.00000 -0.00000 -0.00000 2.14127 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 A30 1.92473 0.00000 0.00000 0.00000 0.00000 1.92473 A31 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A32 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A33 1.89529 -0.00000 0.00000 -0.00000 -0.00000 1.89529 A34 1.89213 -0.00000 0.00000 -0.00000 -0.00000 1.89213 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98675 -0.00000 0.00000 -0.00000 -0.00000 1.98675 A37 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A38 2.18488 0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07747 -0.00000 0.00000 -0.00000 -0.00000 2.07747 A40 2.04504 0.00000 0.00000 0.00000 0.00000 2.04504 A41 2.16061 0.00000 0.00000 0.00000 0.00000 2.16061 A42 2.13348 0.00000 0.00000 0.00000 0.00000 2.13348 A43 2.05583 0.00000 0.00000 0.00000 0.00000 2.05583 A44 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A45 2.00088 -0.00000 0.00000 0.00000 0.00000 2.00088 A46 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A47 2.20121 0.00000 0.00000 0.00000 0.00000 2.20121 A48 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 A49 2.11316 0.00000 0.00000 0.00000 0.00000 2.11316 A50 2.12433 0.00000 0.00000 0.00000 0.00000 2.12433 A51 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A54 1.93187 -0.00000 0.00000 -0.00000 -0.00000 1.93187 A55 2.13611 0.00000 0.00000 0.00000 0.00000 2.13611 A56 2.21516 -0.00000 0.00000 -0.00000 -0.00000 2.21516 A57 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A58 2.10462 0.00000 0.00000 0.00000 0.00000 2.10462 A59 2.25029 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2.08951 A78 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A79 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A80 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A81 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A82 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A84 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14210 0.00000 0.00000 0.00000 0.00000 3.14210 D1 0.00781 0.00000 0.00000 0.00000 0.00000 0.00782 D2 -3.12794 0.00000 0.00000 0.00000 0.00000 -3.12794 D3 -0.00658 -0.00000 0.00000 -0.00000 -0.00000 -0.00658 D4 -3.13724 -0.00000 0.00000 -0.00000 -0.00000 -3.13725 D5 -2.87331 0.00000 0.00000 0.00000 0.00000 -2.87331 D6 -0.79822 -0.00000 0.00000 0.00000 0.00000 -0.79822 D7 1.32580 0.00000 0.00000 0.00000 0.00000 1.32580 D8 3.00383 -0.00000 0.00000 -0.00000 -0.00000 3.00382 D9 0.01650 -0.00000 0.00000 -0.00000 -0.00000 0.01649 D10 -1.03680 0.00000 0.00000 0.00000 0.00000 -1.03679 D11 1.04752 -0.00000 0.00000 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-0.00000 0.00047 D121 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D122 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D123 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.419595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755575 -1.464855 2.590327 2 9 0 -3.558746 -1.029033 1.726995 3 9 0 -6.952120 -0.992212 -1.506630 4 8 0 -0.809200 0.388079 -1.204973 5 7 0 -2.246222 1.997529 0.858424 6 7 0 1.598336 -1.026741 0.198297 7 7 0 -2.024847 2.787056 -0.227723 8 7 0 -3.926046 3.413372 0.842354 9 7 0 8.787181 0.604617 -1.729218 10 6 0 -1.522311 -0.149298 -0.112121 11 6 0 -0.843690 -1.505744 0.246127 12 6 0 -1.418486 0.829717 1.079867 13 6 0 -2.986495 -0.388298 -0.484279 14 6 0 -0.758305 -2.413764 -0.975881 15 6 0 0.514418 -1.315229 0.856702 16 6 0 -3.938906 -0.815349 0.441101 17 6 0 -3.442298 -0.174640 -1.786977 18 6 0 2.686255 -0.898609 1.033709 19 6 0 -5.272699 -1.025106 0.132718 20 6 0 -4.770226 -0.373123 -2.150412 21 6 0 -3.386296 2.376692 1.465643 22 6 0 2.412290 -1.099336 2.367821 23 6 0 -5.664278 -0.796204 -1.178530 24 6 0 3.994188 -0.576522 0.460229 25 6 0 -3.061312 3.616127 -0.181436 26 6 0 5.137384 -0.443289 1.264814 27 6 0 4.122972 -0.394203 -0.925711 28 6 0 6.367763 -0.140111 0.709617 29 6 0 5.349236 -0.090889 -1.492823 30 6 0 6.484965 0.038834 -0.678632 31 6 0 7.749043 0.349753 -1.255450 32 1 0 -1.485153 -1.973753 1.001757 33 1 0 -0.376944 1.148103 1.181584 34 1 0 -1.740453 0.372540 2.016445 35 1 0 -0.113623 -1.967404 -1.734289 36 1 0 -1.748815 -2.572399 -1.409969 37 1 0 -0.344512 -3.386251 -0.700317 38 1 0 -1.061173 1.326429 -1.272891 39 1 0 -2.720523 0.151443 -2.528265 40 1 0 -5.976263 -1.351925 0.888067 41 1 0 -5.112703 -0.205117 -3.164728 42 1 0 -3.766785 1.878333 2.346795 43 1 0 3.085521 -1.062347 3.212432 44 1 0 -3.184821 4.399617 -0.915854 45 1 0 5.066616 -0.578600 2.339705 46 1 0 3.241243 -0.494715 -1.549130 47 1 0 7.244444 -0.039991 1.340701 48 1 0 5.438422 0.047633 -2.565214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421385 0.000000 3 F 8.741682 4.687502 0.000000 4 O 4.504019 4.262000 6.303306 0.000000 5 N 4.898813 3.411336 6.056196 2.985459 0.000000 6 N 2.573713 5.378887 8.718846 3.125238 4.935849 7 N 5.809552 4.553714 6.340071 2.861451 1.360910 8 N 6.983558 4.544497 5.838152 4.801944 2.196970 9 N 9.351357 12.924246 15.821662 9.613129 11.418059 10 C 3.771297 2.881553 5.669037 1.411250 2.464725 11 C 2.838062 3.129177 6.375640 2.386095 3.822947 12 C 3.503297 2.907652 6.374206 2.405569 1.448437 13 C 4.961377 2.372287 4.139577 2.421317 2.836024 14 C 3.988747 4.131040 6.376978 2.811655 5.003807 15 C 1.756701 4.174923 7.838295 2.983911 4.312250 16 C 5.203766 1.357832 3.592269 3.735352 3.309323 17 C 6.200611 3.618224 3.614674 2.754739 3.625888 18 C 2.543859 6.284720 9.967967 4.345742 5.722559 19 C 6.524822 2.340805 2.347126 4.869223 4.338495 20 C 7.362131 4.114874 2.357624 4.142827 4.587340 21 C 5.759991 3.420089 5.735767 4.210486 1.346198 22 C 1.711086 6.005736 10.134842 5.035401 5.794013 23 C 7.474349 3.595768 1.343356 4.997500 4.861814 24 C 3.976816 7.671784 11.129375 5.174542 6.762175 25 C 6.933086 5.046490 6.175056 4.066931 2.089388 26 C 4.690505 8.728081 12.415246 6.492525 7.787194 27 C 4.984795 8.151604 11.106428 5.001627 7.033502 28 C 6.065367 10.018025 13.529860 7.446706 8.876508 29 C 6.297747 9.518376 12.334339 6.183737 8.220756 30 C 6.765581 10.382847 13.501996 7.321465 9.079243 31 C 8.184827 11.775488 14.764422 8.558477 10.348379 32 H 2.793455 2.391287 6.094518 3.302245 4.046090 33 H 3.177216 3.893746 7.418921 2.541679 2.078499 34 H 3.152065 2.313952 6.437086 3.353358 2.058496 35 H 4.439636 4.972916 6.911430 2.512430 5.195270 36 H 4.847782 3.936797 5.438816 3.112769 5.126135 37 H 3.966144 4.666865 7.074041 3.836168 5.918722 38 H 5.100616 4.559099 6.335139 0.973963 2.529273 39 H 6.394972 4.494817 4.500900 2.336719 3.886214 40 H 6.944644 2.579234 2.610798 5.840117 5.013275 41 H 8.315304 5.198324 2.598511 4.765780 5.408708 42 H 5.629205 2.979968 5.765004 4.856256 2.131095 43 H 2.444929 6.808372 11.091831 6.065151 6.582681 44 H 7.887462 6.049356 6.604043 4.671146 3.130345 45 H 4.408326 8.658821 12.625980 6.929965 7.893556 46 H 4.924919 7.566925 10.205585 4.159791 6.489983 47 H 6.759972 10.855245 14.510564 8.457239 9.718890 48 H 7.127151 10.026530 12.479079 6.403042 8.635806 6 7 8 9 10 6 N 0.000000 7 N 5.277689 0.000000 8 N 7.116756 2.269779 0.000000 9 N 7.619457 11.131822 13.271331 0.000000 10 C 3.256487 2.981289 4.402451 10.462744 0.000000 11 C 2.489021 4.477477 5.835589 10.055312 1.558465 12 C 3.650318 2.430770 3.608260 10.587599 1.545990 13 C 4.679124 3.327682 4.134659 11.880875 1.529529 14 C 2.975951 5.404850 6.877214 10.039643 2.541180 15 C 1.300616 4.944956 6.486724 8.877578 2.538952 16 C 5.546593 4.133796 4.247734 12.987681 2.567023 17 C 5.484103 3.634843 4.474508 12.254417 2.547967 18 C 1.377643 6.113087 7.896349 6.864018 4.425656 19 C 6.871349 5.021061 4.692243 14.275960 3.859067 20 C 6.819255 4.606579 4.899676 13.599142 3.841052 21 C 6.167340 2.211206 1.324584 12.709875 3.513460 22 C 2.318324 6.444306 7.928814 7.767137 4.746975 23 C 7.395564 5.195118 4.982564 14.529632 4.325691 24 C 2.451818 6.929337 8.876676 5.400143 5.562541 25 C 6.588835 1.328067 1.355368 12.322808 4.068385 26 C 3.742023 7.997521 9.858908 4.835633 6.806903 27 C 2.835010 6.957246 9.078016 4.837159 5.708864 28 C 4.878011 8.937718 10.890701 3.515127 7.932755 29 C 4.219591 8.016242 10.186449 3.515548 7.009130 30 C 5.077755 8.953934 11.049437 2.593075 8.029496 31 C 6.468331 10.125492 12.251296 1.169249 9.354906 32 H 3.324197 4.946533 5.916458 10.937416 2.137929 33 H 3.098150 2.718069 4.224056 9.630645 2.160738 34 H 4.051070 3.308635 3.924534 11.176535 2.202429 35 H 2.747824 5.341105 7.080000 9.264968 2.814488 36 H 4.022312 5.495239 6.755941 11.009203 2.758103 37 H 3.185820 6.415341 7.838501 10.018656 3.494432 38 H 3.843799 2.038253 4.127601 9.885308 1.933341 39 H 5.241642 3.566920 4.842989 11.544310 2.713653 40 H 7.612889 5.830081 5.187825 15.120764 4.720632 41 H 7.551361 5.207106 5.527958 13.997254 4.713008 42 H 6.468387 3.238560 2.155238 13.260403 3.898104 43 H 3.361249 7.264189 8.649359 7.727069 5.754861 44 H 7.318832 2.102241 2.147881 12.585405 4.909435 45 H 4.100661 8.258824 9.952179 5.639037 7.043416 46 H 2.456765 6.344119 8.506608 5.656711 4.987561 47 H 5.844425 9.816920 11.702732 3.495706 8.886993 48 H 4.851549 8.286657 10.518222 3.496184 7.382971 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527601 0.000000 14 C 1.524827 3.896423 3.051068 0.000000 15 C 1.501185 2.895982 3.861842 2.486959 0.000000 16 C 3.177266 3.076814 1.394914 3.831317 4.500522 17 C 3.557824 3.650115 1.396577 3.588227 4.893423 18 C 3.667344 4.454003 5.894472 4.266046 2.218509 19 C 4.456455 4.380916 2.452130 4.851507 5.839439 20 C 4.737501 4.807878 2.440886 4.651801 6.152867 21 C 4.798476 2.532633 3.406936 5.984635 5.405244 22 C 3.907449 4.478272 6.147108 4.791737 2.435571 23 C 5.076530 5.076488 2.796228 5.169733 6.525936 24 C 4.930959 5.626588 7.046805 5.293776 3.579340 25 C 5.597698 3.471865 4.016558 6.503428 6.179147 26 C 6.159528 6.680882 8.310221 6.607771 4.722145 27 C 5.222687 6.018976 7.123160 5.282803 4.128795 28 C 7.354239 7.855146 9.433405 7.667545 5.971950 29 C 6.586205 7.298514 8.401787 6.554772 5.513142 30 C 7.546528 8.135253 9.483078 7.653010 6.311748 31 C 8.918109 9.472468 10.788475 8.949310 7.718364 32 H 1.096122 2.805350 2.641211 2.152434 2.110209 33 H 2.852339 1.093858 3.456210 4.181745 2.639712 34 H 2.732427 1.090804 2.895707 4.205012 3.045983 35 H 2.160596 4.176844 3.508488 1.090887 2.744632 36 H 2.167869 4.228805 2.675639 1.093027 3.441003 37 H 2.163619 4.700730 4.001808 1.092196 2.729690 38 H 3.221167 2.431021 2.696120 3.764172 3.741124 39 H 3.737115 3.895379 2.130714 3.583362 4.906524 40 H 5.174847 5.056647 3.427918 5.641709 6.490860 41 H 5.616942 5.721425 3.426240 5.350697 7.004909 42 H 4.940573 2.866917 3.709643 6.205903 5.545080 43 H 4.943103 5.330462 7.140686 5.843226 3.496281 44 H 6.457893 4.455000 4.811416 7.232825 7.034614 45 H 6.338327 6.754783 8.536023 6.949147 4.844009 46 H 4.575130 5.511698 6.319016 4.473003 3.727848 47 H 8.292433 8.710384 10.398269 8.662872 6.866858 48 H 7.055605 7.804835 8.689048 6.854479 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652133 6.785246 0.000000 19 C 1.384956 2.785479 8.010789 0.000000 20 C 2.757281 1.390997 8.124893 2.426983 0.000000 21 C 3.397675 4.134243 6.913035 4.111866 4.748958 22 C 6.643086 7.238343 1.376664 8.003765 8.516476 23 C 2.366533 2.386157 8.639207 1.387481 1.386680 24 C 7.936711 7.778995 1.464004 9.283517 9.147228 25 C 4.560231 4.134347 7.409046 5.150726 4.765644 26 C 9.121183 9.110244 2.503749 10.487612 10.479954 27 C 8.187759 7.617302 2.481513 9.476125 8.977155 28 C 10.332254 10.122819 3.772778 11.688301 11.501690 29 C 9.514960 8.796852 3.758622 10.786132 10.144732 30 C 10.518579 9.991224 4.270961 11.833551 11.358485 31 C 11.867767 11.216221 5.694776 13.167498 12.572016 32 H 2.770764 3.852825 4.307854 4.000083 4.825960 33 H 4.134130 4.467482 3.687016 5.458148 5.719900 34 H 2.953978 4.202583 4.709282 4.240118 5.205597 35 H 4.548883 3.781118 4.079639 5.566840 4.939518 36 H 3.363061 2.959605 5.333197 4.146294 3.809724 37 H 4.564213 4.592555 4.287279 5.527747 5.546952 38 H 3.975717 2.861337 4.930965 5.024183 4.173200 39 H 3.352056 1.084803 6.559232 3.870233 2.149238 40 H 2.153721 3.868182 8.675594 1.082757 3.412467 41 H 3.840857 2.165498 8.884344 3.401637 1.083675 42 H 3.304122 4.626884 7.146841 3.949668 5.128433 43 H 7.555386 8.270099 2.221048 8.907630 9.536661 44 H 5.441125 4.663580 8.145032 5.906468 5.178483 45 H 9.206528 9.465426 2.733888 10.581663 10.815121 46 H 7.457772 6.695427 2.672490 8.694662 8.034922 47 H 11.246234 11.135841 4.648500 12.613824 12.516036 48 H 9.885188 8.917525 4.628395 11.097645 10.225732 21 22 23 24 25 21 C 0.000000 22 C 6.820579 0.000000 23 C 4.716792 8.826066 0.000000 24 C 8.012732 2.532715 9.798967 0.000000 25 C 2.086788 7.661242 5.219032 8.232261 0.000000 26 C 8.980298 3.012170 11.080180 1.404281 9.262242 27 C 8.353774 3.777698 9.798764 1.403800 8.261394 28 C 10.101858 4.394943 12.196949 2.426213 10.188757 29 C 9.547303 4.954512 11.040549 2.426192 9.284343 30 C 10.368476 5.211813 12.188162 2.807069 10.206647 31 C 11.640816 6.611270 13.462403 4.230895 11.344006 32 H 4.770315 4.221469 4.858534 5.680553 5.927139 33 H 3.262870 3.773323 6.107894 4.754101 3.892917 34 H 2.651190 4.419860 5.193287 6.017361 4.134757 35 H 6.310398 4.895007 5.700030 4.860512 6.502003 36 H 5.953485 5.810026 4.305726 6.361073 6.444361 37 H 6.866976 4.716292 5.936072 5.297713 7.528848 38 H 3.742835 5.586060 5.069818 5.672883 3.230255 39 H 4.620205 7.202908 3.374242 7.385687 4.198545 40 H 4.576473 8.521812 2.162633 10.009704 5.858525 41 H 5.575532 9.382657 2.144435 9.808859 5.264043 42 H 1.081463 6.859149 4.814721 8.355725 3.147947 43 H 7.534102 1.080729 9.793384 2.938762 8.437418 44 H 3.131189 8.505802 5.763095 8.842722 1.080963 45 H 8.997191 2.705070 11.295017 2.163916 9.487629 46 H 7.826756 4.049103 8.918327 2.147357 7.647994 47 H 10.902688 5.052416 13.173970 3.409877 11.040504 48 H 9.977373 5.899818 11.220736 3.410086 9.521661 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413586 2.414038 1.404632 1.403430 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423827 32 H 6.802171 6.136870 8.069441 7.515117 8.390292 33 H 5.739972 5.202754 6.882828 6.440240 7.195601 34 H 6.966719 6.604842 8.228838 7.924230 8.662119 35 H 6.236235 4.591023 7.163801 5.781215 6.977160 36 H 7.688128 6.281474 8.734272 7.519779 8.668825 37 H 6.524872 5.381595 7.588147 6.626178 7.640251 38 H 6.927767 5.473250 7.827526 6.568904 7.678231 39 H 8.745734 7.049776 9.652245 8.139526 9.390146 40 H 11.157092 10.305414 12.404649 11.641553 12.636097 41 H 11.168790 9.505085 12.116760 10.595305 11.863646 42 H 9.265250 8.838664 10.462482 10.085749 10.845983 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872596 8.739831 10.700614 9.660624 10.610253 45 H 1.085683 3.404027 2.131301 3.873758 3.391651 46 H 3.393564 1.084527 3.873345 2.147063 3.400613 47 H 2.146651 3.873717 1.084833 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785910 0.000000 33 H 8.521042 3.317597 0.000000 34 H 10.037746 2.569019 1.776978 0.000000 35 H 8.210969 3.060569 4.275282 4.710618 0.000000 36 H 9.938418 2.498863 4.737120 4.518080 1.773430 37 H 8.931490 2.488629 4.909478 4.843342 1.770745 38 H 8.864203 4.030506 2.554294 3.491570 3.458334 39 H 10.548516 4.301588 4.499853 4.654441 3.451932 40 H 13.995513 4.535378 6.139109 4.710530 6.451829 41 H 13.014520 5.800585 6.568794 6.208890 5.490228 42 H 12.162525 4.674776 3.658138 2.546088 6.692573 43 H 6.610932 5.158373 4.582477 5.174874 5.960176 44 H 11.664738 6.869203 4.780770 5.186707 7.116252 45 H 4.580654 6.830976 5.827100 6.880796 6.735063 46 H 4.595610 5.570763 4.821507 6.187306 3.668546 47 H 2.673298 8.947636 7.715079 9.019712 8.204367 48 H 2.673148 8.046439 7.004856 8.522524 5.964564 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961376 4.801125 0.000000 39 H 3.100664 4.637037 2.389561 0.000000 40 H 4.964054 6.195003 6.000119 4.952906 0.000000 41 H 4.472018 6.239278 4.726477 2.500949 4.299540 42 H 6.163967 6.979448 4.552698 5.276649 4.176631 43 H 6.856942 5.698707 6.558921 8.254638 9.359618 44 H 7.135493 8.290571 3.752578 4.567540 6.642779 45 H 8.030279 6.812117 7.364087 9.212471 11.164697 46 H 5.407108 4.683920 4.680135 6.076092 9.572730 47 H 9.739507 8.541397 8.813696 10.691404 13.293349 48 H 7.736636 6.979378 6.749085 8.159690 12.007453 41 42 43 44 45 41 H 0.000000 42 H 6.043935 0.000000 43 H 10.421799 7.506733 0.000000 44 H 5.475193 4.164185 9.284018 0.000000 45 H 11.578290 9.168726 2.218197 10.171898 0.000000 46 H 8.513662 8.361941 4.797804 8.102458 4.296749 47 H 13.153906 11.222271 4.673888 11.557324 2.455818 48 H 10.571166 10.593165 6.336354 9.799004 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480758 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935730 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6126525504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1353 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1353 250. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000729 -0.000004368 -0.000002258 2 9 -0.000000543 -0.000003138 -0.000002671 3 9 0.000000306 0.000002303 -0.000003514 4 8 0.000000317 0.000001984 0.000000698 5 7 -0.000000329 -0.000001155 0.000002870 6 7 -0.000000154 -0.000000240 -0.000001208 7 7 -0.000000320 -0.000000042 0.000004762 8 7 -0.000000697 -0.000001315 0.000005294 9 7 0.000000447 0.000003371 0.000003721 10 6 -0.000000084 0.000000165 -0.000000481 11 6 0.000000087 -0.000000511 -0.000002645 12 6 -0.000000305 -0.000001766 0.000001347 13 6 0.000000018 0.000000617 -0.000001501 14 6 0.000000361 0.000001673 -0.000004230 15 6 -0.000000152 -0.000001751 -0.000001842 16 6 0.000000059 -0.000000983 -0.000002296 17 6 0.000000655 0.000002958 -0.000000843 18 6 -0.000000179 -0.000001654 -0.000000591 19 6 0.000000042 -0.000000505 -0.000002921 20 6 0.000000645 0.000003565 -0.000001880 21 6 -0.000000256 -0.000003297 0.000003287 22 6 -0.000000634 -0.000004239 -0.000001005 23 6 0.000000422 0.000001818 -0.000002787 24 6 -0.000000085 -0.000000654 0.000000309 25 6 0.000000271 0.000000065 0.000005529 26 6 -0.000000340 -0.000002054 0.000000867 27 6 0.000000286 0.000001751 0.000000666 28 6 -0.000000202 -0.000001026 0.000001771 29 6 0.000000424 0.000002801 0.000001525 30 6 0.000000143 0.000001431 0.000002067 31 6 0.000000320 0.000002411 0.000003012 32 1 -0.000000166 -0.000001824 -0.000003737 33 1 -0.000000403 -0.000002187 0.000002130 34 1 -0.000000564 -0.000003605 0.000000310 35 1 0.000000540 0.000002978 -0.000003244 36 1 0.000000471 0.000002368 -0.000004797 37 1 0.000000306 0.000001189 -0.000005811 38 1 0.000000269 0.000002016 0.000002322 39 1 0.000000648 0.000004273 -0.000000301 40 1 -0.000000238 -0.000001839 -0.000003839 41 1 0.000000869 0.000005291 -0.000001585 42 1 -0.000000802 -0.000004275 0.000002421 43 1 -0.000000849 -0.000005546 -0.000000786 44 1 0.000000019 0.000001492 0.000007020 45 1 -0.000000648 -0.000003932 0.000000606 46 1 0.000000432 0.000002802 0.000000245 47 1 -0.000000386 -0.000002089 0.000002154 48 1 0.000000707 0.000004668 0.000001838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007020 RMS 0.000002265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000059 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 31 DE= -3.64D-11 DEPred=-7.42D-12 R= 4.90D+00 Trust test= 4.90D+00 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -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 0 Eigenvalues --- 0.00111 0.00211 0.00289 0.00413 0.00500 Eigenvalues --- 0.00573 0.00975 0.01318 0.01457 0.01515 Eigenvalues --- 0.01537 0.01802 0.01885 0.02030 0.02042 Eigenvalues --- 0.02115 0.02124 0.02133 0.02154 0.02171 Eigenvalues --- 0.02174 0.02198 0.02208 0.02213 0.02232 Eigenvalues --- 0.02240 0.02258 0.02265 0.02274 0.02367 Eigenvalues --- 0.02373 0.02459 0.02821 0.03630 0.03877 Eigenvalues --- 0.04779 0.05019 0.05158 0.05486 0.05632 Eigenvalues --- 0.05670 0.05928 0.06412 0.06670 0.07050 Eigenvalues --- 0.07701 0.08185 0.08351 0.09318 0.12250 Eigenvalues --- 0.14692 0.15703 0.15903 0.15989 0.15995 Eigenvalues --- 0.16000 0.16005 0.16006 0.16009 0.16024 Eigenvalues --- 0.16046 0.16065 0.16201 0.16709 0.17203 Eigenvalues --- 0.17992 0.19296 0.19928 0.21663 0.22130 Eigenvalues --- 0.22596 0.23029 0.23440 0.23800 0.24144 Eigenvalues --- 0.24218 0.24315 0.24779 0.24893 0.24990 Eigenvalues --- 0.25218 0.25272 0.26066 0.26239 0.27335 Eigenvalues --- 0.27842 0.28686 0.29748 0.30020 0.31951 Eigenvalues --- 0.32358 0.33108 0.33402 0.34146 0.34315 Eigenvalues --- 0.34494 0.34539 0.34674 0.34855 0.35277 Eigenvalues --- 0.35373 0.35392 0.35472 0.35539 0.35617 Eigenvalues --- 0.35689 0.35802 0.35938 0.36055 0.36382 Eigenvalues --- 0.36911 0.41459 0.41859 0.42134 0.42540 Eigenvalues --- 0.43279 0.44225 0.45074 0.45256 0.46027 Eigenvalues --- 0.46608 0.46822 0.47103 0.47342 0.47545 Eigenvalues --- 0.48051 0.48647 0.49035 0.50707 0.50969 Eigenvalues --- 0.52370 0.53225 0.54550 0.55481 0.58755 Eigenvalues --- 0.62918 0.64041 1.22236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.09559449D-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= 1.11388288D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 -0.00000 0.00000 -0.00000 -0.00000 3.31968 R2 3.23348 0.00000 0.00000 0.00000 0.00000 3.23348 R3 2.56593 -0.00000 0.00000 -0.00000 -0.00000 2.56593 R4 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R5 2.66688 -0.00000 0.00000 -0.00000 -0.00000 2.66688 R6 1.84052 -0.00000 0.00000 -0.00000 -0.00000 1.84052 R7 2.57175 -0.00000 0.00000 -0.00000 -0.00000 2.57175 R8 2.73715 -0.00000 0.00000 0.00000 0.00000 2.73715 R9 2.54394 -0.00000 0.00000 -0.00000 -0.00000 2.54394 R10 2.45781 -0.00000 0.00000 0.00000 0.00000 2.45781 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50968 -0.00000 0.00000 -0.00000 -0.00000 2.50968 R13 2.50310 0.00000 0.00000 0.00000 0.00000 2.50310 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.20956 0.00000 0.00000 0.00000 0.00000 2.20956 R16 2.94507 0.00000 0.00000 -0.00000 -0.00000 2.94507 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92150 R18 2.89039 -0.00000 0.00000 -0.00000 -0.00000 2.89039 R19 2.88150 -0.00000 0.00000 -0.00000 -0.00000 2.88150 R20 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R21 2.07137 -0.00000 0.00000 -0.00000 -0.00000 2.07137 R22 2.06709 -0.00000 0.00000 -0.00000 -0.00000 2.06709 R23 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R24 2.63601 -0.00000 0.00000 -0.00000 -0.00000 2.63601 R25 2.63915 -0.00000 0.00000 -0.00000 -0.00000 2.63915 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R28 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R29 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R30 2.62860 0.00000 0.00000 0.00000 0.00000 2.62860 R31 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R32 2.60152 0.00000 0.00000 0.00000 0.00000 2.60152 R33 2.76657 0.00000 0.00000 0.00000 0.00000 2.76657 R34 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R39 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R40 2.65371 -0.00000 0.00000 -0.00000 -0.00000 2.65371 R41 2.65280 0.00000 0.00000 -0.00000 -0.00000 2.65280 R42 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R43 2.61438 -0.00000 0.00000 0.00000 0.00000 2.61438 R44 2.05164 -0.00000 0.00000 -0.00000 -0.00000 2.05164 R45 2.61667 -0.00000 0.00000 0.00000 0.00000 2.61667 R46 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R47 2.65437 0.00000 0.00000 -0.00000 -0.00000 2.65437 R48 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R49 2.65210 -0.00000 0.00000 -0.00000 -0.00000 2.65210 R50 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R51 2.69064 -0.00000 0.00000 -0.00000 -0.00000 2.69064 A1 1.55719 0.00000 0.00000 0.00000 0.00000 1.55719 A2 1.86516 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.641774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755579 -1.464848 2.590332 2 9 0 -3.558756 -1.029025 1.726994 3 9 0 -6.952113 -0.992215 -1.506649 4 8 0 -0.809196 0.388081 -1.204963 5 7 0 -2.246229 1.997529 0.858430 6 7 0 1.598336 -1.026739 0.198300 7 7 0 -2.024852 2.787059 -0.227715 8 7 0 -3.926054 3.413370 0.842359 9 7 0 8.787178 0.604611 -1.729230 10 6 0 -1.522311 -0.149296 -0.112114 11 6 0 -0.843690 -1.505742 0.246135 12 6 0 -1.418490 0.829719 1.079873 13 6 0 -2.986493 -0.388298 -0.484280 14 6 0 -0.758306 -2.413763 -0.975873 15 6 0 0.514419 -1.315226 0.856708 16 6 0 -3.938908 -0.815346 0.441097 17 6 0 -3.442289 -0.174643 -1.786980 18 6 0 2.686257 -0.898608 1.033710 19 6 0 -5.272700 -1.025105 0.132708 20 6 0 -4.770215 -0.373127 -2.150422 21 6 0 -3.386306 2.376688 1.465645 22 6 0 2.412294 -1.099334 2.367823 23 6 0 -5.664272 -0.796206 -1.178543 24 6 0 3.994189 -0.576522 0.460227 25 6 0 -3.061317 3.616130 -0.181428 26 6 0 5.137388 -0.443291 1.264809 27 6 0 4.122970 -0.394203 -0.925713 28 6 0 6.367765 -0.140114 0.709610 29 6 0 5.349233 -0.090890 -1.492827 30 6 0 6.484964 0.038831 -0.678639 31 6 0 7.749041 0.349748 -1.255460 32 1 0 -1.485152 -1.973749 1.001766 33 1 0 -0.376949 1.148107 1.181594 34 1 0 -1.740459 0.372541 2.016451 35 1 0 -0.113623 -1.967404 -1.734281 36 1 0 -1.748816 -2.572396 -1.409961 37 1 0 -0.344514 -3.386251 -0.700308 38 1 0 -1.061171 1.326430 -1.272883 39 1 0 -2.720511 0.151438 -2.528266 40 1 0 -5.976268 -1.351921 0.888054 41 1 0 -5.112687 -0.205124 -3.164740 42 1 0 -3.766798 1.878325 2.346794 43 1 0 3.085527 -1.062345 3.212432 44 1 0 -3.184825 4.399622 -0.915844 45 1 0 5.066621 -0.578602 2.339700 46 1 0 3.241240 -0.494713 -1.549130 47 1 0 7.244448 -0.039997 1.340692 48 1 0 5.438418 0.047632 -2.565218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421400 0.000000 3 F 8.741690 4.687502 0.000000 4 O 4.504013 4.262000 6.303305 0.000000 5 N 4.898815 3.411328 6.056196 2.985461 0.000000 6 N 2.573713 5.378895 8.718843 3.125233 4.935854 7 N 5.809552 4.553707 6.340070 2.861455 1.360910 8 N 6.983560 4.544487 5.838155 4.801949 2.196970 9 N 9.351357 12.924254 15.821652 9.613123 11.418068 10 C 3.771296 2.881553 5.669037 1.411250 2.464726 11 C 2.838062 3.129183 6.375640 2.386093 3.822948 12 C 3.503299 2.907650 6.374207 2.405569 1.448437 13 C 4.961380 2.372287 4.139577 2.421316 2.836024 14 C 3.988747 4.131042 6.376972 2.811655 5.003807 15 C 1.756701 4.174933 7.838297 2.983908 4.312254 16 C 5.203775 1.357831 3.592269 3.735351 3.309320 17 C 6.200611 3.618224 3.614674 2.754738 3.625891 18 C 2.543859 6.284731 9.967967 4.345736 5.722565 19 C 6.524832 2.340805 2.347126 4.869223 4.338493 20 C 7.362133 4.114874 2.357624 4.142826 4.587342 21 C 5.759994 3.420076 5.735766 4.210487 1.346197 22 C 1.711086 6.005751 10.134847 5.035395 5.794020 23 C 7.474355 3.595768 1.343357 4.997499 4.861814 24 C 3.976816 7.671794 11.129372 5.174536 6.762183 25 C 6.933086 5.046482 6.175058 4.066936 2.089388 26 C 4.690505 8.728093 12.415245 6.492520 7.787203 27 C 4.984795 8.151611 11.106420 5.001621 7.033509 28 C 6.065367 10.018036 13.529857 7.446701 8.876517 29 C 6.297747 9.518383 12.334330 6.183731 8.220763 30 C 6.765581 10.382856 13.501989 7.321460 9.079252 31 C 8.184827 11.775497 14.764413 8.558472 10.348388 32 H 2.793457 2.391295 6.094523 3.302244 4.046089 33 H 3.177215 3.893745 7.418922 2.541679 2.078499 34 H 3.152070 2.313952 6.437090 3.353357 2.058495 35 H 4.439634 4.972918 6.911422 2.512431 5.195272 36 H 4.847783 3.936796 5.438807 3.112770 5.126132 37 H 3.966145 4.666868 7.074034 3.836169 5.918722 38 H 5.100612 4.559096 6.335136 0.973963 2.529274 39 H 6.394969 4.494817 4.500900 2.336718 3.886219 40 H 6.944657 2.579234 2.610798 5.840116 5.013271 41 H 8.315305 5.198324 2.598512 4.765779 5.408711 42 H 5.629210 2.979952 5.765002 4.856255 2.131095 43 H 2.444929 6.808387 11.091838 6.065146 6.582688 44 H 7.887462 6.049349 6.604046 4.671152 3.130345 45 H 4.408326 8.658834 12.625983 6.929960 7.893566 46 H 4.924918 7.566929 10.205575 4.159785 6.489987 47 H 6.759973 10.855258 14.510562 8.457234 9.718901 48 H 7.127151 10.026535 12.479066 6.403037 8.635812 6 7 8 9 10 6 N 0.000000 7 N 5.277693 0.000000 8 N 7.116761 2.269779 0.000000 9 N 7.619457 11.131829 13.271341 0.000000 10 C 3.256486 2.981290 4.402453 10.462744 0.000000 11 C 2.489021 4.477479 5.835591 10.055311 1.558465 12 C 3.650322 2.430770 3.608260 10.587606 1.545990 13 C 4.679122 3.327683 4.134662 11.880871 1.529528 14 C 2.975950 5.404852 6.877215 10.039642 2.541180 15 C 1.300616 4.944959 6.486728 8.877578 2.538953 16 C 5.546595 4.133793 4.247731 12.987682 2.567023 17 C 5.484096 3.634847 4.474516 12.254405 2.547966 18 C 1.377643 6.113091 7.896356 6.864018 4.425656 19 C 6.871350 5.021057 4.692241 14.275958 3.859067 20 C 6.819249 4.606582 4.899685 13.599128 3.841052 21 C 6.167344 2.211206 1.324585 12.709886 3.513459 22 C 2.318324 6.444310 7.928821 7.767138 4.746976 23 C 7.395561 5.195117 4.982568 14.529624 4.325691 24 C 2.451818 6.929343 8.876684 5.400143 5.562542 25 C 6.588839 1.328067 1.355368 12.322816 4.068388 26 C 3.742023 7.997528 9.858919 4.835633 6.806904 27 C 2.835010 6.957251 9.078022 4.837159 5.708863 28 C 4.878011 8.937726 10.890712 3.515127 7.932756 29 C 4.219592 8.016248 10.186457 3.515547 7.009130 30 C 5.077755 8.953941 11.049447 2.593075 8.029496 31 C 6.468331 10.125499 12.251306 1.169249 9.354906 32 H 3.324197 4.946534 5.916458 10.937416 2.137929 33 H 3.098157 2.718069 4.224056 9.630655 2.160738 34 H 4.051076 3.308634 3.924533 11.176544 2.202429 35 H 2.747822 5.341110 7.080003 9.264964 2.814488 36 H 4.022311 5.495240 6.755939 11.009200 2.758101 37 H 3.185822 6.415343 7.838501 10.018656 3.494432 38 H 3.843796 2.038257 4.127605 9.885306 1.933339 39 H 5.241632 3.566927 4.843000 11.544294 2.713653 40 H 7.612892 5.830076 5.187819 15.120765 4.720632 41 H 7.551352 5.207111 5.527969 13.997236 4.713007 42 H 6.468391 3.238560 2.155238 13.260416 3.898102 43 H 3.361249 7.264193 8.649367 7.727069 5.754863 44 H 7.318835 2.102241 2.147881 12.585411 4.909439 45 H 4.100661 8.258831 9.952190 5.639037 7.043417 46 H 2.456765 6.344122 8.506612 5.656711 4.987559 47 H 5.844425 9.816928 11.702744 3.495706 8.886994 48 H 4.851549 8.286662 10.518228 3.496183 7.382970 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527602 0.000000 14 C 1.524827 3.896423 3.051064 0.000000 15 C 1.501185 2.895986 3.861843 2.486959 0.000000 16 C 3.177268 3.076814 1.394914 3.831314 4.500526 17 C 3.557822 3.650117 1.396577 3.588219 4.893420 18 C 3.667344 4.454009 5.894472 4.266045 2.218509 19 C 4.456457 4.380916 2.452130 4.851503 5.839443 20 C 4.737500 4.807880 2.440886 4.651793 6.152865 21 C 4.798475 2.532633 3.406935 5.984632 5.405247 22 C 3.907449 4.478278 6.147110 4.791736 2.435571 23 C 5.076530 5.076489 2.796228 5.169726 6.525937 24 C 4.930959 5.626595 7.046804 5.293775 3.579340 25 C 5.597700 3.471865 4.016561 6.503431 6.179150 26 C 6.159528 6.680890 8.310221 6.607770 4.722145 27 C 5.222687 6.018982 7.123157 5.282802 4.128795 28 C 7.354239 7.855154 9.433404 7.667544 5.971950 29 C 6.586205 7.298520 8.401783 6.554771 5.513143 30 C 7.546528 8.135261 9.483075 7.653008 6.311749 31 C 8.918108 9.472476 10.788472 8.949308 7.718364 32 H 1.096122 2.805349 2.641214 2.152434 2.110209 33 H 2.852339 1.093858 3.456210 4.181747 2.639715 34 H 2.732428 1.090804 2.895709 4.205011 3.045988 35 H 2.160596 4.176846 3.508484 1.090887 2.744631 36 H 2.167869 4.228803 2.675633 1.093027 3.441002 37 H 2.163618 4.700731 4.001804 1.092196 2.729690 38 H 3.221166 2.431020 2.696118 3.764172 3.741122 39 H 3.737111 3.895380 2.130714 3.583355 4.906519 40 H 5.174850 5.056647 3.427918 5.641707 6.490866 41 H 5.616939 5.721427 3.426240 5.350688 7.004905 42 H 4.940570 2.866916 3.709641 6.205897 5.545083 43 H 4.943103 5.330468 7.140690 5.843225 3.496281 44 H 6.457897 4.455001 4.811420 7.232829 7.034617 45 H 6.338326 6.754791 8.536025 6.949145 4.844009 46 H 4.575129 5.511703 6.319010 4.473002 3.727848 47 H 8.292433 8.710393 10.398269 8.662870 6.866858 48 H 7.055604 7.804841 8.689042 6.854478 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652138 6.785241 0.000000 19 C 1.384956 2.785479 8.010793 0.000000 20 C 2.757281 1.390997 8.124889 2.426984 0.000000 21 C 3.397668 4.134246 6.913042 4.111861 4.748961 22 C 6.643094 7.238341 1.376664 8.003773 8.516476 23 C 2.366533 2.386157 8.639207 1.387481 1.386680 24 C 7.936714 7.778988 1.464004 9.283519 9.147220 25 C 4.560228 4.134355 7.409050 5.150724 4.765652 26 C 9.121188 9.110238 2.503749 10.487616 10.479949 27 C 8.187760 7.617292 2.481513 9.476123 8.977143 28 C 10.332258 10.122812 3.772778 11.688304 11.501682 29 C 9.514960 8.796841 3.758622 10.786130 10.144719 30 C 10.518581 9.991214 4.270961 11.833551 11.358474 31 C 11.867768 11.216211 5.694776 13.167497 12.572004 32 H 2.770770 3.852826 4.307854 4.000088 4.825963 33 H 4.134130 4.467483 3.687024 5.458148 5.719901 34 H 2.953980 4.202585 4.709291 4.240121 5.205600 35 H 4.548880 3.781109 4.079636 5.566835 4.939509 36 H 3.363055 2.959597 5.333195 4.146287 3.809714 37 H 4.564211 4.592547 4.287279 5.527743 5.546943 38 H 3.975714 2.861335 4.930962 5.024179 4.173197 39 H 3.352056 1.084803 6.559223 3.870233 2.149238 40 H 2.153722 3.868182 8.675601 1.082757 3.412468 41 H 3.840857 2.165498 8.884337 3.401637 1.083675 42 H 3.304114 4.626885 7.146850 3.949661 5.128434 43 H 7.555396 8.270098 2.221048 8.907640 9.536662 44 H 5.441124 4.663590 8.145036 5.906467 5.178492 45 H 9.206536 9.465423 2.733888 10.581670 10.815118 46 H 7.457770 6.695415 2.672490 8.694658 8.034909 47 H 11.246239 11.135835 4.648500 12.613828 12.516030 48 H 9.885186 8.917512 4.628395 11.097640 10.225717 21 22 23 24 25 21 C 0.000000 22 C 6.820588 0.000000 23 C 4.716791 8.826071 0.000000 24 C 8.012741 2.532715 9.798964 0.000000 25 C 2.086788 7.661247 5.219034 8.232267 0.000000 26 C 8.980310 3.012170 11.080179 1.404281 9.262249 27 C 8.353781 3.777698 9.798757 1.403800 8.261399 28 C 10.101870 4.394943 12.196946 2.426213 10.188764 29 C 9.547311 4.954512 11.040541 2.426192 9.284348 30 C 10.368486 5.211813 12.188156 2.807069 10.206654 31 C 11.640827 6.611270 13.462396 4.230895 11.344014 32 H 4.770312 4.221469 4.858538 5.680554 5.927140 33 H 3.262870 3.773329 6.107895 4.754110 3.892916 34 H 2.651189 4.419869 5.193290 6.017370 4.134756 35 H 6.310397 4.895004 5.700022 4.860508 6.502008 36 H 5.953479 5.810026 4.305717 6.361071 6.444362 37 H 6.866972 4.716292 5.936065 5.297713 7.528850 38 H 3.742836 5.586057 5.069815 5.672880 3.230260 39 H 4.620210 7.202902 3.374242 7.385676 4.198557 40 H 4.576466 8.521824 2.162633 10.009709 5.858520 41 H 5.575537 9.382654 2.144435 9.808849 5.264053 42 H 1.081463 6.859160 4.814719 8.355736 3.147947 43 H 7.534112 1.080729 9.793390 2.938762 8.437424 44 H 3.131189 8.505806 5.763098 8.842727 1.080963 45 H 8.997204 2.705070 11.295019 2.163916 9.487636 46 H 7.826760 4.049104 8.918317 2.147357 7.647998 47 H 10.902702 5.052416 13.173969 3.409877 11.040512 48 H 9.977380 5.899818 11.220724 3.410086 9.521666 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427048 0.000000 30 C 2.413586 2.414038 1.404632 1.403430 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423827 32 H 6.802171 6.136870 8.069442 7.515117 8.390292 33 H 5.739981 5.202762 6.882838 6.440249 7.195611 34 H 6.966730 6.604849 8.228849 7.924238 8.662129 35 H 6.236231 4.591020 7.163797 5.781212 6.977157 36 H 7.688126 6.281472 8.734270 7.519777 8.668822 37 H 6.524872 5.381596 7.588146 6.626179 7.640251 38 H 6.927765 5.473247 7.827524 6.568901 7.678229 39 H 8.745724 7.049761 9.652233 8.139510 9.390132 40 H 11.157100 10.305415 12.404655 11.641553 12.636100 41 H 11.168781 9.505070 12.116749 10.595288 11.863631 42 H 9.265263 8.838672 10.462497 10.085758 10.845995 43 H 2.895961 4.318211 4.229387 5.311078 5.282915 44 H 9.872602 8.739836 10.700621 9.660629 10.610259 45 H 1.085683 3.404027 2.131301 3.873758 3.391651 46 H 3.393564 1.084527 3.873345 2.147063 3.400613 47 H 2.146651 3.873716 1.084833 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785910 0.000000 33 H 8.521052 3.317595 0.000000 34 H 10.037756 2.569017 1.776977 0.000000 35 H 8.210966 3.060569 4.275286 4.710619 0.000000 36 H 9.938415 2.498864 4.737121 4.518077 1.773430 37 H 8.931490 2.488628 4.909481 4.843342 1.770744 38 H 8.864201 4.030505 2.554293 3.491569 3.458335 39 H 10.548502 4.301587 4.499854 4.654443 3.451923 40 H 13.995515 4.535385 6.139110 4.710533 6.451826 41 H 13.014503 5.800587 6.568794 6.208893 5.490217 42 H 12.162538 4.674771 3.658139 2.546087 6.692570 43 H 6.610932 5.158374 4.582483 5.174883 5.960173 44 H 11.664744 6.869205 4.780770 5.186707 7.116259 45 H 4.580654 6.830977 5.827108 6.880807 6.735060 46 H 4.595610 5.570763 4.821515 6.187312 3.668543 47 H 2.673298 8.947636 7.715089 9.019723 8.204363 48 H 2.673148 8.046439 7.004865 8.522531 5.964561 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961375 4.801125 0.000000 39 H 3.100656 4.637029 2.389561 0.000000 40 H 4.964048 6.195001 6.000115 4.952906 0.000000 41 H 4.472008 6.239268 4.726475 2.500948 4.299540 42 H 6.163957 6.979442 4.552698 5.276652 4.176622 43 H 6.856941 5.698706 6.558918 8.254633 9.359632 44 H 7.135497 8.290575 3.752584 4.567555 6.642774 45 H 8.030278 6.812116 7.364085 9.212463 11.164707 46 H 5.407106 4.683922 4.680131 6.076076 9.572728 47 H 9.739504 8.541396 8.813695 10.691393 13.293357 48 H 7.736633 6.979380 6.749083 8.159673 12.007451 41 42 43 44 45 41 H 0.000000 42 H 6.043937 0.000000 43 H 10.421798 7.506746 0.000000 44 H 5.475206 4.164185 9.284022 0.000000 45 H 11.578284 9.168742 2.218198 10.171904 0.000000 46 H 8.513645 8.361945 4.797804 8.102461 4.296749 47 H 13.153896 11.222287 4.673888 11.557331 2.455818 48 H 10.571146 10.593172 6.336354 9.799009 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480758 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935725 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6124593996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2750 1491. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3346 2939. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 4 cycles NFock= 4 Conv=0.16D-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 -0.000000656 -0.000004676 -0.000002061 2 9 -0.000000384 -0.000003275 -0.000002487 3 9 0.000000592 0.000002337 -0.000003434 4 8 0.000000281 0.000002134 0.000000621 5 7 -0.000000324 -0.000001965 0.000003088 6 7 0.000000120 -0.000000375 -0.000001125 7 7 0.000000143 0.000000474 0.000004401 8 7 -0.000000183 -0.000001898 0.000004923 9 7 0.000000431 0.000003314 0.000003742 10 6 0.000000134 0.000000028 -0.000000470 11 6 -0.000000115 -0.000000458 -0.000002681 12 6 -0.000000425 -0.000002148 0.000001212 13 6 0.000000247 0.000000785 -0.000001187 14 6 0.000000355 0.000001594 -0.000004240 15 6 -0.000000181 -0.000001356 -0.000001968 16 6 -0.000000270 -0.000000948 -0.000002324 17 6 0.000000379 0.000002947 -0.000001241 18 6 -0.000000340 -0.000001806 -0.000000621 19 6 -0.000000068 -0.000000471 -0.000003181 20 6 0.000000536 0.000003499 -0.000001707 21 6 -0.000000666 -0.000002378 0.000003566 22 6 -0.000000630 -0.000003969 -0.000001086 23 6 0.000000329 0.000001787 -0.000002766 24 6 -0.000000152 -0.000000703 0.000000305 25 6 -0.000000374 0.000000249 0.000005747 26 6 -0.000000355 -0.000002042 0.000000862 27 6 0.000000248 0.000001753 0.000000674 28 6 -0.000000204 -0.000001019 0.000001713 29 6 0.000000404 0.000002779 0.000001584 30 6 0.000000171 0.000001385 0.000002127 31 6 0.000000350 0.000002526 0.000002959 32 1 -0.000000255 -0.000001879 -0.000003596 33 1 -0.000000354 -0.000002075 0.000002084 34 1 -0.000000599 -0.000003676 0.000000438 35 1 0.000000569 0.000003012 -0.000003284 36 1 0.000000497 0.000002347 -0.000004780 37 1 0.000000335 0.000001163 -0.000005815 38 1 0.000000330 0.000002234 0.000002176 39 1 0.000000723 0.000004291 -0.000000302 40 1 -0.000000178 -0.000001824 -0.000003839 41 1 0.000000896 0.000005299 -0.000001575 42 1 -0.000000719 -0.000004303 0.000002452 43 1 -0.000000882 -0.000005524 -0.000000795 44 1 0.000000096 0.000001374 0.000007043 45 1 -0.000000641 -0.000003930 0.000000626 46 1 0.000000457 0.000002806 0.000000261 47 1 -0.000000380 -0.000002096 0.000002170 48 1 0.000000711 0.000004676 0.000001789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007043 RMS 0.000002263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000047 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 32 DE= 5.50D-11 DEPred=-4.64D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -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 0 Eigenvalues --- 0.00112 0.00210 0.00291 0.00409 0.00490 Eigenvalues --- 0.00569 0.00977 0.01318 0.01452 0.01516 Eigenvalues --- 0.01535 0.01802 0.01886 0.02030 0.02042 Eigenvalues --- 0.02115 0.02124 0.02133 0.02155 0.02171 Eigenvalues --- 0.02174 0.02198 0.02207 0.02213 0.02232 Eigenvalues --- 0.02240 0.02258 0.02265 0.02274 0.02366 Eigenvalues --- 0.02373 0.02459 0.02842 0.03640 0.03877 Eigenvalues --- 0.04780 0.05021 0.05169 0.05487 0.05632 Eigenvalues --- 0.05670 0.05931 0.06423 0.06669 0.07051 Eigenvalues --- 0.07712 0.08203 0.08361 0.09324 0.12255 Eigenvalues --- 0.14669 0.15704 0.15900 0.15989 0.15995 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16024 Eigenvalues --- 0.16045 0.16065 0.16204 0.16736 0.17206 Eigenvalues --- 0.17997 0.19292 0.19922 0.21621 0.22121 Eigenvalues --- 0.22593 0.23015 0.23438 0.23784 0.24139 Eigenvalues --- 0.24205 0.24326 0.24767 0.24887 0.24991 Eigenvalues --- 0.25219 0.25272 0.26071 0.26266 0.27301 Eigenvalues --- 0.27828 0.28693 0.29750 0.30025 0.32085 Eigenvalues --- 0.32370 0.33062 0.33404 0.34143 0.34309 Eigenvalues --- 0.34491 0.34540 0.34662 0.34851 0.35279 Eigenvalues --- 0.35372 0.35391 0.35475 0.35539 0.35610 Eigenvalues --- 0.35682 0.35800 0.35936 0.36056 0.36376 Eigenvalues --- 0.36919 0.41465 0.41874 0.42130 0.42560 Eigenvalues --- 0.43282 0.44387 0.45063 0.45269 0.46020 Eigenvalues --- 0.46598 0.46816 0.47113 0.47349 0.47551 Eigenvalues --- 0.48051 0.48669 0.49061 0.50631 0.50957 Eigenvalues --- 0.52370 0.53254 0.54572 0.55499 0.58781 Eigenvalues --- 0.62918 0.64051 1.22222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.65196911D-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= 1.12129042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 0.00000 0.00000 0.00000 0.00000 3.31968 R2 3.23348 -0.00000 0.00000 0.00000 0.00000 3.23348 R3 2.56593 0.00000 0.00000 0.00000 0.00000 2.56593 R4 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R5 2.66688 0.00000 0.00000 0.00000 0.00000 2.66688 R6 1.84052 0.00000 0.00000 0.00000 0.00000 1.84052 R7 2.57175 0.00000 0.00000 0.00000 0.00000 2.57175 R8 2.73715 -0.00000 0.00000 -0.00000 -0.00000 2.73715 R9 2.54394 0.00000 0.00000 0.00000 0.00000 2.54394 R10 2.45781 0.00000 0.00000 -0.00000 -0.00000 2.45781 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50968 0.00000 0.00000 0.00000 0.00000 2.50968 R13 2.50310 -0.00000 0.00000 -0.00000 -0.00000 2.50310 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.20956 -0.00000 0.00000 -0.00000 -0.00000 2.20956 R16 2.94507 0.00000 0.00000 0.00000 0.00000 2.94507 R17 2.92150 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89039 0.00000 0.00000 0.00000 0.00000 2.89039 R19 2.88150 0.00000 0.00000 0.00000 0.00000 2.88150 R20 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R21 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 R22 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 R23 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R24 2.63601 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R28 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R29 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R30 2.62860 -0.00000 0.00000 -0.00000 -0.00000 2.62860 R31 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R32 2.60152 -0.00000 0.00000 -0.00000 -0.00000 2.60152 R33 2.76657 -0.00000 0.00000 -0.00000 -0.00000 2.76657 R34 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R35 2.04611 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0.00000 0.00000 -0.00068 D103 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.13995 -0.00000 0.00000 -0.00000 -0.00000 -3.13995 D106 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D107 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D108 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D109 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D110 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D111 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D112 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D113 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D114 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D115 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D117 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D121 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D122 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D123 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.017745D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755575 -1.464854 2.590328 2 9 0 -3.558748 -1.029031 1.726995 3 9 0 -6.952119 -0.992211 -1.506633 4 8 0 -0.809199 0.388079 -1.204971 5 7 0 -2.246222 1.997529 0.858425 6 7 0 1.598336 -1.026742 0.198297 7 7 0 -2.024846 2.787056 -0.227723 8 7 0 -3.926046 3.413372 0.842354 9 7 0 8.787179 0.604618 -1.729220 10 6 0 -1.522311 -0.149298 -0.112120 11 6 0 -0.843691 -1.505744 0.246129 12 6 0 -1.418486 0.829717 1.079867 13 6 0 -2.986495 -0.388298 -0.484279 14 6 0 -0.758306 -2.413765 -0.975879 15 6 0 0.514418 -1.315229 0.856704 16 6 0 -3.938906 -0.815348 0.441100 17 6 0 -3.442297 -0.174641 -1.786977 18 6 0 2.686255 -0.898610 1.033710 19 6 0 -5.272700 -1.025105 0.132717 20 6 0 -4.770224 -0.373123 -2.150414 21 6 0 -3.386297 2.376691 1.465643 22 6 0 2.412290 -1.099336 2.367822 23 6 0 -5.664277 -0.796204 -1.178532 24 6 0 3.994188 -0.576522 0.460229 25 6 0 -3.061312 3.616128 -0.181435 26 6 0 5.137385 -0.443290 1.264813 27 6 0 4.122971 -0.394202 -0.925711 28 6 0 6.367763 -0.140111 0.709615 29 6 0 5.349234 -0.090887 -1.492823 30 6 0 6.484964 0.038835 -0.678633 31 6 0 7.749042 0.349754 -1.255452 32 1 0 -1.485154 -1.973752 1.001759 33 1 0 -0.376944 1.148103 1.181585 34 1 0 -1.740454 0.372540 2.016446 35 1 0 -0.113623 -1.967405 -1.734287 36 1 0 -1.748816 -2.572399 -1.409967 37 1 0 -0.344513 -3.386253 -0.700315 38 1 0 -1.061172 1.326429 -1.272889 39 1 0 -2.720521 0.151442 -2.528266 40 1 0 -5.976264 -1.351923 0.888065 41 1 0 -5.112701 -0.205119 -3.164730 42 1 0 -3.766787 1.878332 2.346794 43 1 0 3.085522 -1.062347 3.212432 44 1 0 -3.184820 4.399618 -0.915853 45 1 0 5.066617 -0.578602 2.339704 46 1 0 3.241242 -0.494713 -1.549129 47 1 0 7.244445 -0.039993 1.340699 48 1 0 5.438420 0.047636 -2.565214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421388 0.000000 3 F 8.741684 4.687502 0.000000 4 O 4.504018 4.262000 6.303306 0.000000 5 N 4.898813 3.411334 6.056196 2.985459 0.000000 6 N 2.573713 5.378888 8.718845 3.125237 4.935850 7 N 5.809552 4.553712 6.340070 2.861452 1.360910 8 N 6.983558 4.544495 5.838152 4.801945 2.196970 9 N 9.351357 12.924246 15.821660 9.613126 11.418058 10 C 3.771296 2.881553 5.669037 1.411250 2.464725 11 C 2.838062 3.129178 6.375640 2.386094 3.822947 12 C 3.503297 2.907652 6.374206 2.405569 1.448436 13 C 4.961378 2.372287 4.139577 2.421317 2.836023 14 C 3.988747 4.131041 6.376977 2.811655 5.003807 15 C 1.756701 4.174925 7.838296 2.983911 4.312251 16 C 5.203767 1.357832 3.592269 3.735352 3.309322 17 C 6.200611 3.618224 3.614674 2.754739 3.625888 18 C 2.543859 6.284721 9.967967 4.345741 5.722559 19 C 6.524824 2.340805 2.347126 4.869223 4.338494 20 C 7.362131 4.114874 2.357624 4.142827 4.587340 21 C 5.759991 3.420086 5.735766 4.210486 1.346198 22 C 1.711086 6.005739 10.134843 5.035399 5.794013 23 C 7.474350 3.595768 1.343356 4.997500 4.861813 24 C 3.976816 7.671786 11.129374 5.174541 6.762175 25 C 6.933085 5.046489 6.175056 4.066932 2.089388 26 C 4.690505 8.728083 12.415246 6.492524 7.787195 27 C 4.984795 8.151605 11.106426 5.001625 7.033501 28 C 6.065367 10.018027 13.529859 7.446705 8.876508 29 C 6.297747 9.518376 12.334337 6.183734 8.220755 30 C 6.765581 10.382848 13.501994 7.321463 9.079243 31 C 8.184827 11.775489 14.764420 8.558475 10.348378 32 H 2.793456 2.391288 6.094519 3.302245 4.046090 33 H 3.177216 3.893746 7.418921 2.541679 2.078499 34 H 3.152065 2.313953 6.437087 3.353358 2.058496 35 H 4.439635 4.972917 6.911429 2.512430 5.195270 36 H 4.847782 3.936797 5.438814 3.112769 5.126134 37 H 3.966144 4.666866 7.074040 3.836168 5.918722 38 H 5.100615 4.559099 6.335139 0.973963 2.529272 39 H 6.394972 4.494817 4.500900 2.336719 3.886215 40 H 6.944646 2.579234 2.610797 5.840117 5.013274 41 H 8.315304 5.198324 2.598511 4.765780 5.408708 42 H 5.629206 2.979964 5.765003 4.856255 2.131095 43 H 2.444929 6.808374 11.091832 6.065149 6.582681 44 H 7.887462 6.049355 6.604043 4.671147 3.130345 45 H 4.408326 8.658823 12.625981 6.929964 7.893558 46 H 4.924918 7.566925 10.205583 4.159788 6.489981 47 H 6.759972 10.855247 14.510563 8.457237 9.718891 48 H 7.127151 10.026530 12.479076 6.403039 8.635804 6 7 8 9 10 6 N 0.000000 7 N 5.277689 0.000000 8 N 7.116756 2.269779 0.000000 9 N 7.619457 11.131820 13.271330 0.000000 10 C 3.256487 2.981289 4.402452 10.462743 0.000000 11 C 2.489021 4.477477 5.835589 10.055311 1.558465 12 C 3.650318 2.430770 3.608260 10.587598 1.545990 13 C 4.679123 3.327682 4.134660 11.880873 1.529529 14 C 2.975951 5.404851 6.877215 10.039644 2.541180 15 C 1.300616 4.944956 6.486725 8.877578 2.538953 16 C 5.546593 4.133796 4.247734 12.987680 2.567023 17 C 5.484102 3.634844 4.474509 12.254414 2.547967 18 C 1.377643 6.113086 7.896349 6.864018 4.425655 19 C 6.871349 5.021060 4.692242 14.275959 3.859067 20 C 6.819254 4.606580 4.899678 13.599139 3.841052 21 C 6.167340 2.211206 1.324584 12.709874 3.513460 22 C 2.318324 6.444306 7.928814 7.767137 4.746975 23 C 7.395563 5.195118 4.982565 14.529630 4.325691 24 C 2.451818 6.929336 8.876676 5.400143 5.562541 25 C 6.588835 1.328067 1.355368 12.322806 4.068385 26 C 3.742023 7.997522 9.858909 4.835633 6.806903 27 C 2.835010 6.957244 9.078015 4.837159 5.708863 28 C 4.878011 8.937718 10.890701 3.515127 7.932755 29 C 4.219591 8.016240 10.186448 3.515548 7.009129 30 C 5.077755 8.953933 11.049436 2.593075 8.029495 31 C 6.468331 10.125490 12.251295 1.169249 9.354905 32 H 3.324197 4.946533 5.916458 10.937416 2.137929 33 H 3.098150 2.718069 4.224056 9.630645 2.160737 34 H 4.051070 3.308635 3.924534 11.176535 2.202429 35 H 2.747824 5.341106 7.080001 9.264967 2.814488 36 H 4.022312 5.495240 6.755941 11.009203 2.758103 37 H 3.185821 6.415341 7.838501 10.018657 3.494432 38 H 3.843798 2.038253 4.127601 9.885305 1.933340 39 H 5.241640 3.566921 4.842991 11.544306 2.713653 40 H 7.612889 5.830080 5.187824 15.120763 4.720632 41 H 7.551360 5.207107 5.527960 13.997250 4.713008 42 H 6.468387 3.238560 2.155238 13.260403 3.898103 43 H 3.361249 7.264188 8.649359 7.727069 5.754861 44 H 7.318832 2.102241 2.147881 12.585402 4.909436 45 H 4.100661 8.258824 9.952180 5.639037 7.043416 46 H 2.456765 6.344116 8.506606 5.656711 4.987559 47 H 5.844424 9.816920 11.702732 3.495706 8.886993 48 H 4.851549 8.286655 10.518219 3.496184 7.382969 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527601 0.000000 14 C 1.524827 3.896423 3.051067 0.000000 15 C 1.501185 2.895983 3.861842 2.486959 0.000000 16 C 3.177266 3.076813 1.394914 3.831317 4.500523 17 C 3.557824 3.650115 1.396577 3.588226 4.893422 18 C 3.667344 4.454003 5.894472 4.266046 2.218509 19 C 4.456456 4.380916 2.452130 4.851506 5.839440 20 C 4.737501 4.807878 2.440886 4.651800 6.152867 21 C 4.798475 2.532633 3.406935 5.984634 5.405244 22 C 3.907449 4.478272 6.147108 4.791737 2.435571 23 C 5.076530 5.076488 2.796228 5.169732 6.525936 24 C 4.930959 5.626588 7.046804 5.293776 3.579340 25 C 5.597698 3.471865 4.016558 6.503429 6.179147 26 C 6.159528 6.680883 8.310220 6.607771 4.722145 27 C 5.222687 6.018975 7.123159 5.282803 4.128794 28 C 7.354239 7.855147 9.433404 7.667545 5.971950 29 C 6.586205 7.298513 8.401785 6.554772 5.513142 30 C 7.546528 8.135253 9.483077 7.653010 6.311748 31 C 8.918109 9.472467 10.788474 8.949310 7.718364 32 H 1.096122 2.805350 2.641212 2.152434 2.110209 33 H 2.852338 1.093858 3.456210 4.181745 2.639712 34 H 2.732427 1.090804 2.895707 4.205012 3.045983 35 H 2.160596 4.176844 3.508488 1.090887 2.744632 36 H 2.167870 4.228805 2.675639 1.093027 3.441003 37 H 2.163618 4.700730 4.001808 1.092196 2.729690 38 H 3.221167 2.431020 2.696120 3.764172 3.741124 39 H 3.737114 3.895379 2.130714 3.583362 4.906524 40 H 5.174848 5.056647 3.427918 5.641709 6.490861 41 H 5.616941 5.721426 3.426240 5.350695 7.004908 42 H 4.940572 2.866917 3.709642 6.205901 5.545080 43 H 4.943103 5.330462 7.140686 5.843226 3.496281 44 H 6.457894 4.455000 4.811417 7.232826 7.034615 45 H 6.338326 6.754784 8.536024 6.949147 4.844009 46 H 4.575130 5.511697 6.319014 4.473003 3.727848 47 H 8.292433 8.710385 10.398268 8.662872 6.866858 48 H 7.055605 7.804834 8.689046 6.854480 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652134 6.785245 0.000000 19 C 1.384956 2.785479 8.010790 0.000000 20 C 2.757281 1.390997 8.124892 2.426983 0.000000 21 C 3.397673 4.134243 6.913035 4.111864 4.748958 22 C 6.643087 7.238343 1.376664 8.003766 8.516476 23 C 2.366533 2.386157 8.639207 1.387481 1.386680 24 C 7.936711 7.778994 1.464004 9.283517 9.147226 25 C 4.560230 4.134349 7.409046 5.150725 4.765646 26 C 9.121183 9.110243 2.503749 10.487612 10.479953 27 C 8.187759 7.617300 2.481513 9.476124 8.977152 28 C 10.332254 10.122818 3.772778 11.688302 11.501688 29 C 9.514960 8.796849 3.758622 10.786131 10.144729 30 C 10.518579 9.991221 4.270961 11.833550 11.358482 31 C 11.867766 11.216218 5.694776 13.167498 12.572014 32 H 2.770765 3.852825 4.307854 4.000084 4.825961 33 H 4.134130 4.467482 3.687016 5.458148 5.719900 34 H 2.953978 4.202583 4.709283 4.240119 5.205598 35 H 4.548883 3.781117 4.079639 5.566839 4.939517 36 H 3.363060 2.959604 5.333197 4.146294 3.809723 37 H 4.564213 4.592554 4.287279 5.527747 5.546950 38 H 3.975717 2.861337 4.930964 5.024182 4.173200 39 H 3.352056 1.084803 6.559231 3.870233 2.149238 40 H 2.153721 3.868182 8.675595 1.082757 3.412467 41 H 3.840857 2.165498 8.884342 3.401637 1.083675 42 H 3.304119 4.626884 7.146842 3.949665 5.128432 43 H 7.555388 8.270099 2.221048 8.907632 9.536661 44 H 5.441125 4.663582 8.145032 5.906468 5.178485 45 H 9.206530 9.465426 2.733888 10.581664 10.815120 46 H 7.457771 6.695424 2.672490 8.694661 8.034919 47 H 11.246235 11.135840 4.648500 12.613825 12.516035 48 H 9.885187 8.917522 4.628395 11.097644 10.225729 21 22 23 24 25 21 C 0.000000 22 C 6.820580 0.000000 23 C 4.716791 8.826067 0.000000 24 C 8.012732 2.532715 9.798966 0.000000 25 C 2.086788 7.661242 5.219032 8.232260 0.000000 26 C 8.980299 3.012170 11.080180 1.404281 9.262242 27 C 8.353773 3.777698 9.798762 1.403800 8.261392 28 C 10.101859 4.394943 12.196948 2.426213 10.188756 29 C 9.547301 4.954512 11.040547 2.426192 9.284341 30 C 10.368475 5.211813 12.188160 2.807069 10.206645 31 C 11.640816 6.611270 13.462401 4.230895 11.344005 32 H 4.770314 4.221469 4.858535 5.680554 5.927139 33 H 3.262870 3.773323 6.107894 4.754101 3.892917 34 H 2.651190 4.419860 5.193288 6.017361 4.134757 35 H 6.310398 4.895006 5.700029 4.860511 6.502004 36 H 5.953484 5.810026 4.305725 6.361073 6.444362 37 H 6.866975 4.716292 5.936071 5.297714 7.528848 38 H 3.742835 5.586058 5.069818 5.672881 3.230256 39 H 4.620205 7.202907 3.374242 7.385685 4.198547 40 H 4.576471 8.521814 2.162633 10.009705 5.858524 41 H 5.575532 9.382656 2.144435 9.808857 5.264045 42 H 1.081463 6.859150 4.814720 8.355726 3.147947 43 H 7.534102 1.080729 9.793385 2.938762 8.437418 44 H 3.131189 8.505802 5.763096 8.842721 1.080963 45 H 8.997193 2.705070 11.295017 2.163916 9.487630 46 H 7.826754 4.049103 8.918324 2.147357 7.647992 47 H 10.902690 5.052416 13.173970 3.409877 11.040504 48 H 9.977371 5.899818 11.220733 3.410086 9.521659 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413586 2.414038 1.404632 1.403430 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423827 32 H 6.802171 6.136870 8.069441 7.515117 8.390292 33 H 5.739972 5.202753 6.882828 6.440239 7.195601 34 H 6.966720 6.604841 8.228839 7.924229 8.662119 35 H 6.236234 4.591023 7.163800 5.781214 6.977160 36 H 7.688128 6.281475 8.734272 7.519779 8.668825 37 H 6.524872 5.381596 7.588147 6.626180 7.640252 38 H 6.927766 5.473247 7.827524 6.568901 7.678229 39 H 8.745732 7.049772 9.652243 8.139522 9.390143 40 H 11.157094 10.305414 12.404649 11.641553 12.636097 41 H 11.168788 9.505082 12.116758 10.595301 11.863643 42 H 9.265251 8.838663 10.462484 10.085748 10.845983 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872596 8.739829 10.700614 9.660622 10.610251 45 H 1.085683 3.404027 2.131301 3.873758 3.391651 46 H 3.393564 1.084527 3.873345 2.147063 3.400613 47 H 2.146651 3.873717 1.084833 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785910 0.000000 33 H 8.521042 3.317596 0.000000 34 H 10.037746 2.569018 1.776978 0.000000 35 H 8.210969 3.060569 4.275282 4.710618 0.000000 36 H 9.938418 2.498864 4.737120 4.518080 1.773430 37 H 8.931492 2.488629 4.909478 4.843342 1.770745 38 H 8.864201 4.030506 2.554293 3.491569 3.458335 39 H 10.548513 4.301588 4.499853 4.654441 3.451932 40 H 13.995513 4.535380 6.139109 4.710531 6.451829 41 H 13.014516 5.800586 6.568794 6.208891 5.490227 42 H 12.162525 4.674775 3.658139 2.546088 6.692572 43 H 6.610932 5.158373 4.582477 5.174874 5.960176 44 H 11.664736 6.869203 4.780770 5.186707 7.116254 45 H 4.580654 6.830976 5.827101 6.880797 6.735062 46 H 4.595610 5.570763 4.821505 6.187305 3.668546 47 H 2.673298 8.947636 7.715080 9.019713 8.204366 48 H 2.673148 8.046439 7.004855 8.522523 5.964564 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961376 4.801125 0.000000 39 H 3.100663 4.637036 2.389562 0.000000 40 H 4.964054 6.195003 6.000118 4.952906 0.000000 41 H 4.472016 6.239276 4.726477 2.500949 4.299540 42 H 6.163965 6.979447 4.552697 5.276649 4.176628 43 H 6.856942 5.698707 6.558919 8.254637 9.359621 44 H 7.135494 8.290572 3.752579 4.567543 6.642778 45 H 8.030279 6.812117 7.364086 9.212470 11.164698 46 H 5.407108 4.683922 4.680131 6.076088 9.572729 47 H 9.739506 8.541397 8.813695 10.691402 13.293351 48 H 7.736636 6.979381 6.749082 8.159686 12.007452 41 42 43 44 45 41 H 0.000000 42 H 6.043934 0.000000 43 H 10.421799 7.506734 0.000000 44 H 5.475196 4.164185 9.284018 0.000000 45 H 11.578289 9.168729 2.218197 10.171899 0.000000 46 H 8.513659 8.361939 4.797804 8.102456 4.296749 47 H 13.153904 11.222273 4.673888 11.557324 2.455818 48 H 10.571162 10.593163 6.336354 9.799001 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480759 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935729 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6126985134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1353 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 1628 1464. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000764 -0.000004465 -0.000002070 2 9 -0.000000466 -0.000003172 -0.000002540 3 9 0.000000544 0.000002335 -0.000003456 4 8 0.000000387 0.000001837 0.000000664 5 7 -0.000000179 -0.000001610 0.000003230 6 7 0.000000100 -0.000000241 -0.000001092 7 7 -0.000000071 0.000000332 0.000004246 8 7 -0.000000177 -0.000001637 0.000005046 9 7 0.000000521 0.000003381 0.000003691 10 6 0.000000107 0.000000132 -0.000000491 11 6 -0.000000023 -0.000000541 -0.000002751 12 6 -0.000000248 -0.000001991 0.000001232 13 6 0.000000313 0.000000679 -0.000001276 14 6 0.000000379 0.000001676 -0.000004216 15 6 -0.000000134 -0.000001600 -0.000001962 16 6 -0.000000296 -0.000001075 -0.000002213 17 6 0.000000376 0.000002984 -0.000001259 18 6 -0.000000378 -0.000001698 -0.000000766 19 6 -0.000000019 -0.000000457 -0.000003148 20 6 0.000000509 0.000003505 -0.000001722 21 6 -0.000000880 -0.000002612 0.000003278 22 6 -0.000000561 -0.000004153 -0.000001071 23 6 0.000000363 0.000001810 -0.000002783 24 6 -0.000000146 -0.000000680 0.000000326 25 6 -0.000000277 0.000000112 0.000005939 26 6 -0.000000313 -0.000002042 0.000000878 27 6 0.000000317 0.000001752 0.000000655 28 6 -0.000000142 -0.000000983 0.000001536 29 6 0.000000593 0.000002814 0.000001651 30 6 0.000000286 0.000001458 0.000002000 31 6 -0.000000076 0.000002332 0.000003183 32 1 -0.000000228 -0.000001848 -0.000003664 33 1 -0.000000336 -0.000002118 0.000002135 34 1 -0.000000624 -0.000003642 0.000000406 35 1 0.000000554 0.000002998 -0.000003264 36 1 0.000000442 0.000002371 -0.000004797 37 1 0.000000313 0.000001181 -0.000005805 38 1 0.000000205 0.000002190 0.000002299 39 1 0.000000736 0.000004291 -0.000000294 40 1 -0.000000182 -0.000001827 -0.000003838 41 1 0.000000920 0.000005296 -0.000001556 42 1 -0.000000725 -0.000004353 0.000002453 43 1 -0.000000860 -0.000005551 -0.000000762 44 1 0.000000109 0.000001405 0.000007028 45 1 -0.000000649 -0.000003936 0.000000622 46 1 0.000000443 0.000002806 0.000000255 47 1 -0.000000431 -0.000002103 0.000002170 48 1 0.000000671 0.000004659 0.000001870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007028 RMS 0.000002264 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 0.000000055 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 33 DE= -5.32D-11 DEPred=-3.02D-12 R= 1.76D+01 Trust test= 1.76D+01 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00111 0.00210 0.00288 0.00404 0.00497 Eigenvalues --- 0.00571 0.00977 0.01318 0.01449 0.01515 Eigenvalues --- 0.01536 0.01802 0.01886 0.02030 0.02042 Eigenvalues --- 0.02115 0.02124 0.02133 0.02155 0.02171 Eigenvalues --- 0.02174 0.02198 0.02208 0.02213 0.02232 Eigenvalues --- 0.02240 0.02258 0.02265 0.02274 0.02367 Eigenvalues --- 0.02373 0.02459 0.02831 0.03686 0.03875 Eigenvalues --- 0.04786 0.05023 0.05172 0.05488 0.05632 Eigenvalues --- 0.05670 0.05935 0.06421 0.06671 0.07053 Eigenvalues --- 0.07719 0.08203 0.08369 0.09323 0.12254 Eigenvalues --- 0.14674 0.15708 0.15899 0.15990 0.15994 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16027 Eigenvalues --- 0.16046 0.16066 0.16215 0.16737 0.17174 Eigenvalues --- 0.17980 0.19279 0.19896 0.21650 0.22123 Eigenvalues --- 0.22597 0.23027 0.23439 0.23787 0.24142 Eigenvalues --- 0.24187 0.24350 0.24764 0.24887 0.24992 Eigenvalues --- 0.25220 0.25275 0.26072 0.26298 0.27309 Eigenvalues --- 0.27797 0.28693 0.29770 0.30032 0.32093 Eigenvalues --- 0.32384 0.33046 0.33407 0.34151 0.34314 Eigenvalues --- 0.34495 0.34539 0.34655 0.34847 0.35283 Eigenvalues --- 0.35370 0.35388 0.35478 0.35541 0.35612 Eigenvalues --- 0.35680 0.35803 0.35936 0.36065 0.36391 Eigenvalues --- 0.36939 0.41475 0.41806 0.42188 0.42654 Eigenvalues --- 0.43276 0.44368 0.45030 0.45281 0.46004 Eigenvalues --- 0.46611 0.46828 0.47122 0.47364 0.47587 Eigenvalues --- 0.48046 0.48698 0.49050 0.50592 0.50974 Eigenvalues --- 0.52370 0.53262 0.54562 0.55537 0.58838 Eigenvalues --- 0.62905 0.64070 1.22240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.49216268D-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= 1.11258784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 0.00000 0.00000 0.00000 0.00000 3.31968 R2 3.23348 0.00000 0.00000 0.00000 0.00000 3.23348 R3 2.56593 0.00000 0.00000 0.00000 0.00000 2.56593 R4 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R5 2.66688 -0.00000 0.00000 -0.00000 -0.00000 2.66688 R6 1.84052 0.00000 0.00000 0.00000 0.00000 1.84052 R7 2.57175 0.00000 0.00000 0.00000 0.00000 2.57175 R8 2.73715 0.00000 0.00000 0.00000 0.00000 2.73715 R9 2.54394 0.00000 0.00000 0.00000 0.00000 2.54395 R10 2.45781 0.00000 0.00000 0.00000 0.00000 2.45781 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50968 0.00000 0.00000 0.00000 0.00000 2.50968 R13 2.50310 -0.00000 0.00000 -0.00000 -0.00000 2.50310 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.20956 0.00000 0.00000 0.00000 0.00000 2.20956 R16 2.94507 -0.00000 0.00000 -0.00000 -0.00000 2.94507 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92150 R18 2.89039 0.00000 0.00000 0.00000 0.00000 2.89039 R19 2.88150 -0.00000 0.00000 -0.00000 -0.00000 2.88150 R20 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R21 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 R22 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 R23 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R24 2.63601 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R28 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R29 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R30 2.62860 -0.00000 0.00000 -0.00000 -0.00000 2.62860 R31 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R32 2.60152 0.00000 0.00000 0.00000 0.00000 2.60152 R33 2.76657 -0.00000 0.00000 -0.00000 -0.00000 2.76657 R34 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R39 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R40 2.65371 -0.00000 0.00000 0.00000 0.00000 2.65371 R41 2.65280 -0.00000 0.00000 -0.00000 -0.00000 2.65280 R42 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R43 2.61438 -0.00000 0.00000 0.00000 0.00000 2.61438 R44 2.05164 0.00000 0.00000 0.00000 0.00000 2.05164 R45 2.61667 -0.00000 0.00000 -0.00000 -0.00000 2.61667 R46 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R47 2.65437 -0.00000 0.00000 -0.00000 -0.00000 2.65437 R48 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R49 2.65210 -0.00000 0.00000 -0.00000 -0.00000 2.65210 R50 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R51 2.69064 -0.00000 0.00000 -0.00000 -0.00000 2.69064 A1 1.55719 -0.00000 0.00000 -0.00000 -0.00000 1.55719 A2 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A3 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A4 1.91172 -0.00000 0.00000 -0.00000 -0.00000 1.91172 A5 2.26802 -0.00000 0.00000 -0.00000 -0.00000 2.26802 A6 1.95172 -0.00000 0.00000 -0.00000 -0.00000 1.95172 A7 1.77971 -0.00000 0.00000 -0.00000 -0.00000 1.77971 A8 1.78497 0.00000 0.00000 -0.00000 -0.00000 1.78497 A9 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A10 1.89863 0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93349 0.00000 0.00000 -0.00000 -0.00000 1.93349 A12 1.92271 0.00000 0.00000 0.00000 0.00000 1.92271 A13 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A14 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93741 A16 1.95733 0.00000 0.00000 -0.00000 -0.00000 1.95733 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A19 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A20 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A21 1.93298 0.00000 0.00000 0.00000 0.00000 1.93298 A22 1.90041 0.00000 0.00000 0.00000 0.00000 1.90041 A23 1.87602 -0.00000 0.00000 -0.00000 -0.00000 1.87602 A24 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A25 1.95711 -0.00000 0.00000 -0.00000 -0.00000 1.95711 A26 1.89990 0.00000 0.00000 -0.00000 -0.00000 1.89990 A27 2.14127 0.00000 0.00000 0.00000 0.00000 2.14127 A28 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.02952 -0.00000 0.00000 -0.00000 -0.00000 2.02952 A30 1.92473 -0.00000 0.00000 -0.00000 -0.00000 1.92473 A31 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A32 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A33 1.89529 0.00000 0.00000 0.00000 0.00000 1.89529 A34 1.89213 0.00000 0.00000 0.00000 0.00000 1.89213 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98675 0.00000 0.00000 0.00000 0.00000 1.98675 A37 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07747 0.00000 0.00000 0.00000 0.00000 2.07747 A40 2.04504 0.00000 0.00000 0.00000 0.00000 2.04504 A41 2.16061 -0.00000 0.00000 -0.00000 -0.00000 2.16061 A42 2.13348 -0.00000 0.00000 -0.00000 -0.00000 2.13348 A43 2.05583 -0.00000 0.00000 -0.00000 -0.00000 2.05583 A44 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A45 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A46 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A47 2.20121 -0.00000 0.00000 -0.00000 -0.00000 2.20121 A48 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A49 2.11316 -0.00000 0.00000 -0.00000 -0.00000 2.11316 A50 2.12433 -0.00000 0.00000 -0.00000 -0.00000 2.12433 A51 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A54 1.93187 0.00000 0.00000 0.00000 0.00000 1.93187 A55 2.13611 -0.00000 0.00000 -0.00000 -0.00000 2.13611 A56 2.21516 0.00000 0.00000 0.00000 0.00000 2.21516 A57 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A58 2.10462 -0.00000 0.00000 -0.00000 -0.00000 2.10462 A59 2.25029 0.00000 0.00000 0.00000 0.00000 2.25029 A60 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.13027 0.00000 0.00000 0.00000 0.00000 2.13027 A63 2.12202 0.00000 0.00000 0.00000 0.00000 2.12202 A64 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A65 2.06992 -0.00000 0.00000 -0.00000 -0.00000 2.06992 A66 2.01624 0.00000 0.00000 0.00000 0.00000 2.01624 A67 2.11527 -0.00000 0.00000 -0.00000 -0.00000 2.11527 A68 2.15164 -0.00000 0.00000 0.00000 0.00000 2.15164 A69 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A70 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A71 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A72 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A73 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07247 A74 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A75 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A76 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A77 2.08951 0.00000 0.00000 0.00000 0.00000 2.08951 A78 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A79 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A80 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A81 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A82 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A83 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14210 -0.00000 0.00000 -0.00000 -0.00000 3.14210 D1 0.00782 -0.00000 0.00000 -0.00000 -0.00000 0.00782 D2 -3.12794 -0.00000 0.00000 -0.00000 -0.00000 -3.12794 D3 -0.00658 0.00000 0.00000 0.00000 0.00000 -0.00658 D4 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D5 -2.87331 -0.00000 0.00000 -0.00000 -0.00000 -2.87331 D6 -0.79822 0.00000 0.00000 -0.00000 -0.00000 -0.79822 D7 1.32580 -0.00000 0.00000 -0.00000 -0.00000 1.32580 D8 3.00383 0.00000 0.00000 0.00000 0.00000 3.00383 D9 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D10 -1.03679 -0.00000 0.00000 -0.00000 -0.00000 -1.03680 D11 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0.00000 0.00000 0.00047 D121 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D122 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D123 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 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 NO Predicted change in Energy=-2.268253D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755577 -1.464852 2.590331 2 9 0 -3.558753 -1.029026 1.726995 3 9 0 -6.952115 -0.992211 -1.506642 4 8 0 -0.809197 0.388079 -1.204967 5 7 0 -2.246225 1.997529 0.858428 6 7 0 1.598336 -1.026741 0.198299 7 7 0 -2.024848 2.787058 -0.227718 8 7 0 -3.926051 3.413370 0.842356 9 7 0 8.787177 0.604617 -1.729226 10 6 0 -1.522311 -0.149298 -0.112116 11 6 0 -0.843690 -1.505744 0.246132 12 6 0 -1.418488 0.829718 1.079871 13 6 0 -2.986493 -0.388299 -0.484279 14 6 0 -0.758306 -2.413765 -0.975876 15 6 0 0.514419 -1.315229 0.856706 16 6 0 -3.938908 -0.815346 0.441099 17 6 0 -3.442292 -0.174642 -1.786979 18 6 0 2.686257 -0.898609 1.033710 19 6 0 -5.272700 -1.025103 0.132712 20 6 0 -4.770219 -0.373124 -2.150418 21 6 0 -3.386303 2.376688 1.465642 22 6 0 2.412293 -1.099336 2.367822 23 6 0 -5.664274 -0.796203 -1.178538 24 6 0 3.994188 -0.576522 0.460228 25 6 0 -3.061314 3.616129 -0.181431 26 6 0 5.137386 -0.443289 1.264811 27 6 0 4.122970 -0.394203 -0.925712 28 6 0 6.367764 -0.140111 0.709612 29 6 0 5.349234 -0.090889 -1.492825 30 6 0 6.484964 0.038833 -0.678637 31 6 0 7.749040 0.349752 -1.255456 32 1 0 -1.485153 -1.973751 1.001763 33 1 0 -0.376946 1.148104 1.181590 34 1 0 -1.740456 0.372540 2.016449 35 1 0 -0.113623 -1.967406 -1.734283 36 1 0 -1.748817 -2.572397 -1.409964 37 1 0 -0.344515 -3.386253 -0.700311 38 1 0 -1.061171 1.326429 -1.272885 39 1 0 -2.720515 0.151439 -2.528265 40 1 0 -5.976267 -1.351919 0.888059 41 1 0 -5.112693 -0.205121 -3.164735 42 1 0 -3.766795 1.878326 2.346791 43 1 0 3.085526 -1.062347 3.212432 44 1 0 -3.184821 4.399621 -0.915847 45 1 0 5.066619 -0.578600 2.339702 46 1 0 3.241241 -0.494714 -1.549130 47 1 0 7.244446 -0.039993 1.340695 48 1 0 5.438419 0.047633 -2.565216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421396 0.000000 3 F 8.741688 4.687502 0.000000 4 O 4.504015 4.262001 6.303305 0.000000 5 N 4.898815 3.411331 6.056195 2.985460 0.000000 6 N 2.573713 5.378893 8.718844 3.125234 4.935852 7 N 5.809552 4.553710 6.340070 2.861455 1.360910 8 N 6.983560 4.544489 5.838150 4.801947 2.196970 9 N 9.351356 12.924251 15.821654 9.613123 11.418062 10 C 3.771296 2.881554 5.669037 1.411250 2.464726 11 C 2.838062 3.129182 6.375641 2.386094 3.822948 12 C 3.503298 2.907651 6.374206 2.405569 1.448437 13 C 4.961379 2.372288 4.139577 2.421316 2.836024 14 C 3.988748 4.131043 6.376974 2.811655 5.003807 15 C 1.756701 4.174931 7.838297 2.983909 4.312253 16 C 5.203772 1.357832 3.592269 3.735352 3.309321 17 C 6.200612 3.618224 3.614674 2.754738 3.625890 18 C 2.543859 6.284728 9.967967 4.345737 5.722562 19 C 6.524830 2.340805 2.347126 4.869223 4.338493 20 C 7.362133 4.114875 2.357623 4.142826 4.587341 21 C 5.759993 3.420078 5.735763 4.210486 1.346198 22 C 1.711087 6.005747 10.134845 5.035397 5.794017 23 C 7.474353 3.595768 1.343356 4.997499 4.861813 24 C 3.976816 7.671792 11.129373 5.174537 6.762179 25 C 6.933086 5.046484 6.175056 4.066935 2.089388 26 C 4.690505 8.728089 12.415245 6.492521 7.787198 27 C 4.984795 8.151609 11.106423 5.001622 7.033505 28 C 6.065367 10.018033 13.529857 7.446702 8.876512 29 C 6.297747 9.518381 12.334333 6.183732 8.220759 30 C 6.765581 10.382853 13.501990 7.321460 9.079246 31 C 8.184827 11.775493 14.764415 8.558472 10.348382 32 H 2.793456 2.391294 6.094522 3.302244 4.046090 33 H 3.177215 3.893746 7.418921 2.541679 2.078499 34 H 3.152068 2.313952 6.437088 3.353357 2.058496 35 H 4.439635 4.972919 6.911425 2.512431 5.195272 36 H 4.847783 3.936798 5.438810 3.112769 5.126133 37 H 3.966145 4.666868 7.074036 3.836168 5.918722 38 H 5.100613 4.559097 6.335137 0.973963 2.529273 39 H 6.394970 4.494818 4.500899 2.336719 3.886217 40 H 6.944653 2.579234 2.610797 5.840116 5.013271 41 H 8.315305 5.198324 2.598511 4.765779 5.408710 42 H 5.629209 2.979954 5.764997 4.856254 2.131095 43 H 2.444929 6.808383 11.091835 6.065147 6.582685 44 H 7.887462 6.049351 6.604044 4.671150 3.130345 45 H 4.408325 8.658830 12.625981 6.929961 7.893561 46 H 4.924919 7.566929 10.205578 4.159786 6.489984 47 H 6.759972 10.855254 14.510562 8.457234 9.718895 48 H 7.127151 10.026534 12.479070 6.403037 8.635808 6 7 8 9 10 6 N 0.000000 7 N 5.277691 0.000000 8 N 7.116758 2.269779 0.000000 9 N 7.619456 11.131822 13.271334 0.000000 10 C 3.256486 2.981291 4.402452 10.462742 0.000000 11 C 2.489021 4.477479 5.835590 10.055311 1.558465 12 C 3.650320 2.430770 3.608261 10.587601 1.545990 13 C 4.679122 3.327683 4.134660 11.880871 1.529529 14 C 2.975951 5.404852 6.877214 10.039643 2.541180 15 C 1.300616 4.944958 6.486727 8.877577 2.538952 16 C 5.546595 4.133795 4.247730 12.987681 2.567024 17 C 5.484098 3.634847 4.474511 12.254408 2.547967 18 C 1.377643 6.113088 7.896353 6.864018 4.425655 19 C 6.871350 5.021059 4.692239 14.275958 3.859067 20 C 6.819251 4.606582 4.899679 13.599132 3.841052 21 C 6.167343 2.211206 1.324584 12.709880 3.513459 22 C 2.318324 6.444308 7.928819 7.767137 4.746975 23 C 7.395562 5.195118 4.982563 14.529625 4.325691 24 C 2.451818 6.929339 8.876680 5.400143 5.562541 25 C 6.588837 1.328067 1.355367 12.322809 4.068387 26 C 3.742023 7.997523 9.858913 4.835632 6.806902 27 C 2.835010 6.957247 9.078019 4.837159 5.708863 28 C 4.878011 8.937720 10.890706 3.515126 7.932755 29 C 4.219591 8.016243 10.186452 3.515547 7.009129 30 C 5.077755 8.953936 11.049441 2.593075 8.029494 31 C 6.468330 10.125493 12.251299 1.169249 9.354904 32 H 3.324198 4.946534 5.916458 10.937415 2.137929 33 H 3.098154 2.718069 4.224056 9.630649 2.160738 34 H 4.051074 3.308635 3.924534 11.176539 2.202429 35 H 2.747823 5.341109 7.080001 9.264965 2.814488 36 H 4.022312 5.495240 6.755938 11.009201 2.758101 37 H 3.185823 6.415343 7.838500 10.018658 3.494432 38 H 3.843796 2.038255 4.127602 9.885304 1.933339 39 H 5.241635 3.566926 4.842995 11.544298 2.713653 40 H 7.612892 5.830078 5.187818 15.120764 4.720633 41 H 7.551355 5.207110 5.527963 13.997241 4.713008 42 H 6.468390 3.238560 2.155238 13.260410 3.898101 43 H 3.361249 7.264191 8.649365 7.727068 5.754862 44 H 7.318833 2.102241 2.147880 12.585404 4.909438 45 H 4.100661 8.258826 9.952185 5.639036 7.043416 46 H 2.456765 6.344120 8.506609 5.656710 4.987559 47 H 5.844424 9.816921 11.702737 3.495706 8.886992 48 H 4.851549 8.286658 10.518224 3.496183 7.382969 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527602 0.000000 14 C 1.524827 3.896423 3.051065 0.000000 15 C 1.501185 2.895985 3.861843 2.486960 0.000000 16 C 3.177268 3.076814 1.394915 3.831316 4.500526 17 C 3.557823 3.650116 1.396577 3.588222 4.893421 18 C 3.667344 4.454006 5.894472 4.266046 2.218509 19 C 4.456457 4.380916 2.452130 4.851505 5.839443 20 C 4.737500 4.807879 2.440887 4.651796 6.152866 21 C 4.798475 2.532634 3.406933 5.984632 5.405246 22 C 3.907449 4.478275 6.147109 4.791736 2.435571 23 C 5.076531 5.076488 2.796228 5.169729 6.525937 24 C 4.930959 5.626591 7.046803 5.293776 3.579340 25 C 5.597700 3.471865 4.016560 6.503430 6.179149 26 C 6.159528 6.680885 8.310220 6.607771 4.722145 27 C 5.222687 6.018979 7.123158 5.282803 4.128795 28 C 7.354239 7.855150 9.433404 7.667545 5.971950 29 C 6.586205 7.298516 8.401783 6.554772 5.513142 30 C 7.546528 8.135256 9.483075 7.653009 6.311748 31 C 8.918108 9.472470 10.788472 8.949309 7.718364 32 H 1.096122 2.805349 2.641213 2.152434 2.110209 33 H 2.852339 1.093858 3.456210 4.181747 2.639714 34 H 2.732428 1.090804 2.895708 4.205012 3.045986 35 H 2.160596 4.176845 3.508486 1.090887 2.744631 36 H 2.167869 4.228803 2.675635 1.093027 3.441003 37 H 2.163618 4.700731 4.001806 1.092196 2.729690 38 H 3.221166 2.431019 2.696118 3.764172 3.741122 39 H 3.737112 3.895380 2.130714 3.583357 4.906521 40 H 5.174850 5.056647 3.427918 5.641709 6.490865 41 H 5.616940 5.721426 3.426240 5.350691 7.004906 42 H 4.940570 2.866917 3.709638 6.205897 5.545082 43 H 4.943103 5.330466 7.140688 5.843226 3.496281 44 H 6.457896 4.455001 4.811419 7.232828 7.034616 45 H 6.338326 6.754786 8.536024 6.949147 4.844009 46 H 4.575130 5.511700 6.319012 4.473003 3.727848 47 H 8.292433 8.710387 10.398268 8.662871 6.866858 48 H 7.055604 7.804837 8.689044 6.854479 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652137 6.785243 0.000000 19 C 1.384956 2.785479 8.010792 0.000000 20 C 2.757281 1.390997 8.124890 2.426983 0.000000 21 C 3.397668 4.134243 6.913039 4.111859 4.748956 22 C 6.643091 7.238342 1.376664 8.003771 8.516476 23 C 2.366533 2.386157 8.639207 1.387480 1.386680 24 C 7.936713 7.778990 1.464004 9.283519 9.147223 25 C 4.560229 4.134352 7.409048 5.150723 4.765649 26 C 9.121186 9.110240 2.503749 10.487614 10.479950 27 C 8.187760 7.617295 2.481513 9.476124 8.977147 28 C 10.332256 10.122814 3.772778 11.688303 11.501684 29 C 9.514961 8.796844 3.758622 10.786131 10.144723 30 C 10.518580 9.991216 4.270961 11.833550 11.358477 31 C 11.867767 11.216213 5.694775 13.167497 12.572007 32 H 2.770769 3.852826 4.307854 4.000087 4.825962 33 H 4.134131 4.467483 3.687020 5.458148 5.719901 34 H 2.953979 4.202584 4.709287 4.240120 5.205599 35 H 4.548882 3.781113 4.079637 5.566838 4.939513 36 H 3.363058 2.959599 5.333196 4.146290 3.809717 37 H 4.564212 4.592549 4.287281 5.527745 5.546946 38 H 3.975715 2.861336 4.930962 5.024180 4.173198 39 H 3.352056 1.084803 6.559226 3.870233 2.149238 40 H 2.153721 3.868182 8.675599 1.082757 3.412467 41 H 3.840857 2.165498 8.884339 3.401637 1.083675 42 H 3.304112 4.626881 7.146847 3.949658 5.128429 43 H 7.555393 8.270098 2.221048 8.907637 9.536661 44 H 5.441124 4.663587 8.145033 5.906467 5.178489 45 H 9.206533 9.465423 2.733888 10.581668 10.815118 46 H 7.457771 6.695419 2.672490 8.694660 8.034913 47 H 11.246237 11.135836 4.648500 12.613827 12.516031 48 H 9.885187 8.917516 4.628395 11.097642 10.225722 21 22 23 24 25 21 C 0.000000 22 C 6.820585 0.000000 23 C 4.716787 8.826069 0.000000 24 C 8.012737 2.532715 9.798965 0.000000 25 C 2.086788 7.661245 5.219032 8.232263 0.000000 26 C 8.980305 3.012170 11.080179 1.404281 9.262244 27 C 8.353778 3.777698 9.798759 1.403800 8.261396 28 C 10.101865 4.394943 12.196947 2.426213 10.188759 29 C 9.547307 4.954512 11.040544 2.426191 9.284344 30 C 10.368481 5.211813 12.188157 2.807069 10.206648 31 C 11.640821 6.611269 13.462397 4.230895 11.344008 32 H 4.770312 4.221469 4.858538 5.680554 5.927140 33 H 3.262871 3.773326 6.107894 4.754105 3.892917 34 H 2.651190 4.419865 5.193289 6.017366 4.134756 35 H 6.310397 4.895004 5.700026 4.860510 6.502006 36 H 5.953479 5.810026 4.305721 6.361072 6.444361 37 H 6.866973 4.716293 5.936067 5.297715 7.528850 38 H 3.742835 5.586057 5.069815 5.672879 3.230258 39 H 4.620206 7.202904 3.374242 7.385679 4.198553 40 H 4.576465 8.521821 2.162633 10.009708 5.858520 41 H 5.575532 9.382655 2.144435 9.808852 5.264048 42 H 1.081463 6.859157 4.814715 8.355732 3.147947 43 H 7.534109 1.080729 9.793388 2.938761 8.437421 44 H 3.131189 8.505803 5.763097 8.842723 1.080963 45 H 8.997199 2.705070 11.295018 2.163916 9.487631 46 H 7.826758 4.049103 8.918321 2.147357 7.647995 47 H 10.902696 5.052416 13.173969 3.409877 11.040506 48 H 9.977376 5.899818 11.220728 3.410086 9.521662 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413586 2.414038 1.404632 1.403429 0.000000 31 C 3.715023 3.716259 2.451405 2.451445 1.423826 32 H 6.802171 6.136871 8.069442 7.515117 8.390292 33 H 5.739976 5.202758 6.882832 6.440244 7.195605 34 H 6.966725 6.604845 8.228844 7.924234 8.662124 35 H 6.236233 4.591022 7.163798 5.781213 6.977158 36 H 7.688128 6.281474 8.734271 7.519778 8.668824 37 H 6.524874 5.381597 7.588149 6.626181 7.640253 38 H 6.927764 5.473247 7.827523 6.568901 7.678228 39 H 8.745727 7.049765 9.652236 8.139515 9.390135 40 H 11.157098 10.305415 12.404653 11.641554 12.636099 41 H 11.168783 9.505075 12.116752 10.595293 11.863635 42 H 9.265258 8.838668 10.462491 10.085754 10.845990 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872597 8.739832 10.700615 9.660624 10.610253 45 H 1.085683 3.404027 2.131301 3.873758 3.391651 46 H 3.393563 1.084527 3.873345 2.147063 3.400613 47 H 2.146650 3.873716 1.084832 3.409290 2.158872 48 H 3.873078 2.147929 3.409315 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785910 0.000000 33 H 8.521046 3.317596 0.000000 34 H 10.037751 2.569018 1.776978 0.000000 35 H 8.210967 3.060569 4.275285 4.710619 0.000000 36 H 9.938416 2.498864 4.737120 4.518078 1.773430 37 H 8.931492 2.488628 4.909480 4.843342 1.770745 38 H 8.864199 4.030505 2.554292 3.491568 3.458335 39 H 10.548505 4.301587 4.499854 4.654442 3.451926 40 H 13.995514 4.535384 6.139110 4.710532 6.451829 41 H 13.014507 5.800586 6.568794 6.208892 5.490222 42 H 12.162532 4.674771 3.658140 2.546088 6.692569 43 H 6.610931 5.158373 4.582480 5.174880 5.960174 44 H 11.664737 6.869205 4.780770 5.186707 7.116257 45 H 4.580653 6.830977 5.827103 6.880802 6.735061 46 H 4.595609 5.570764 4.821511 6.187309 3.668544 47 H 2.673298 8.947636 7.715083 9.019717 8.204365 48 H 2.673148 8.046439 7.004860 8.522528 5.964562 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961375 4.801125 0.000000 39 H 3.100658 4.637031 2.389561 0.000000 40 H 4.964052 6.195003 6.000116 4.952906 0.000000 41 H 4.472011 6.239271 4.726475 2.500949 4.299540 42 H 6.163958 6.979442 4.552696 5.276648 4.176619 43 H 6.856942 5.698708 6.558918 8.254634 9.359628 44 H 7.135495 8.290574 3.752582 4.567551 6.642775 45 H 8.030279 6.812119 7.364083 9.212465 11.164704 46 H 5.407107 4.683923 4.680131 6.076080 9.572729 47 H 9.739506 8.541399 8.813693 10.691396 13.293355 48 H 7.736635 6.979381 6.749082 8.159678 12.007452 41 42 43 44 45 41 H 0.000000 42 H 6.043932 0.000000 43 H 10.421798 7.506743 0.000000 44 H 5.475202 4.164184 9.284020 0.000000 45 H 11.578285 9.168736 2.218197 10.171899 0.000000 46 H 8.513651 8.361943 4.797804 8.102459 4.296749 47 H 13.153898 11.222281 4.673887 11.557325 2.455818 48 H 10.571152 10.593168 6.336354 9.799004 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480758 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935727 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6126219433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1353 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3659 2934. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 3 cycles NFock= 3 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 -0.000000645 -0.000004615 -0.000002160 2 9 -0.000000427 -0.000003227 -0.000002633 3 9 0.000000430 0.000002318 -0.000003479 4 8 0.000000282 0.000002150 0.000000651 5 7 -0.000000369 -0.000001734 0.000003018 6 7 -0.000000034 -0.000000367 -0.000001103 7 7 -0.000000001 0.000000329 0.000004573 8 7 -0.000000415 -0.000001737 0.000005035 9 7 0.000000363 0.000003306 0.000003769 10 6 0.000000029 0.000000058 -0.000000453 11 6 -0.000000067 -0.000000479 -0.000002632 12 6 -0.000000397 -0.000002029 0.000001265 13 6 0.000000098 0.000000706 -0.000001245 14 6 0.000000355 0.000001605 -0.000004229 15 6 -0.000000234 -0.000001435 -0.000001993 16 6 -0.000000071 -0.000000931 -0.000002350 17 6 0.000000501 0.000002942 -0.000001047 18 6 -0.000000263 -0.000001779 -0.000000621 19 6 0.000000013 -0.000000477 -0.000003067 20 6 0.000000619 0.000003538 -0.000001786 21 6 -0.000000438 -0.000002684 0.000003538 22 6 -0.000000622 -0.000004018 -0.000001022 23 6 0.000000334 0.000001784 -0.000002757 24 6 -0.000000123 -0.000000693 0.000000341 25 6 -0.000000096 0.000000156 0.000005633 26 6 -0.000000416 -0.000002060 0.000000890 27 6 0.000000198 0.000001739 0.000000715 28 6 -0.000000249 -0.000001063 0.000001993 29 6 0.000000200 0.000002765 0.000001411 30 6 0.000000040 0.000001363 0.000002170 31 6 0.000000830 0.000002625 0.000002749 32 1 -0.000000206 -0.000001852 -0.000003651 33 1 -0.000000427 -0.000002106 0.000002101 34 1 -0.000000581 -0.000003638 0.000000360 35 1 0.000000557 0.000002995 -0.000003280 36 1 0.000000513 0.000002357 -0.000004777 37 1 0.000000326 0.000001170 -0.000005824 38 1 0.000000338 0.000002165 0.000002174 39 1 0.000000690 0.000004274 -0.000000281 40 1 -0.000000205 -0.000001834 -0.000003824 41 1 0.000000881 0.000005302 -0.000001602 42 1 -0.000000736 -0.000004289 0.000002452 43 1 -0.000000875 -0.000005528 -0.000000790 44 1 0.000000064 0.000001452 0.000006994 45 1 -0.000000627 -0.000003924 0.000000598 46 1 0.000000456 0.000002805 0.000000242 47 1 -0.000000328 -0.000002085 0.000002183 48 1 0.000000734 0.000004683 0.000001751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006994 RMS 0.000002263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000046 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 34 DE= 5.91D-11 DEPred=-2.27D-12 R=-2.61D+01 Trust test=-2.61D+01 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00112 0.00209 0.00290 0.00403 0.00491 Eigenvalues --- 0.00566 0.00978 0.01319 0.01449 0.01516 Eigenvalues --- 0.01534 0.01802 0.01886 0.02030 0.02042 Eigenvalues --- 0.02115 0.02123 0.02133 0.02155 0.02171 Eigenvalues --- 0.02174 0.02198 0.02207 0.02213 0.02232 Eigenvalues --- 0.02240 0.02258 0.02265 0.02275 0.02368 Eigenvalues --- 0.02373 0.02459 0.02842 0.03695 0.03877 Eigenvalues --- 0.04788 0.05025 0.05180 0.05490 0.05632 Eigenvalues --- 0.05670 0.05937 0.06421 0.06669 0.07053 Eigenvalues --- 0.07734 0.08210 0.08380 0.09321 0.12252 Eigenvalues --- 0.14665 0.15707 0.15892 0.15989 0.15995 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16025 Eigenvalues --- 0.16047 0.16067 0.16220 0.16749 0.17183 Eigenvalues --- 0.17992 0.19273 0.19886 0.21647 0.22121 Eigenvalues --- 0.22597 0.23023 0.23437 0.23776 0.24137 Eigenvalues --- 0.24192 0.24367 0.24760 0.24883 0.24992 Eigenvalues --- 0.25215 0.25270 0.26075 0.26293 0.27317 Eigenvalues --- 0.27777 0.28705 0.29780 0.30036 0.32157 Eigenvalues --- 0.32378 0.33021 0.33411 0.34156 0.34315 Eigenvalues --- 0.34494 0.34539 0.34644 0.34843 0.35285 Eigenvalues --- 0.35372 0.35390 0.35481 0.35543 0.35615 Eigenvalues --- 0.35680 0.35802 0.35936 0.36066 0.36392 Eigenvalues --- 0.36958 0.41478 0.41851 0.42178 0.42685 Eigenvalues --- 0.43265 0.44565 0.45034 0.45277 0.46023 Eigenvalues --- 0.46610 0.46829 0.47121 0.47334 0.47567 Eigenvalues --- 0.48053 0.48719 0.49046 0.50543 0.50947 Eigenvalues --- 0.52372 0.53252 0.54552 0.55539 0.58829 Eigenvalues --- 0.62901 0.64090 1.22244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.69988376D-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= 1.11963458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 0.00000 0.00000 0.00000 0.00000 3.31968 R2 3.23348 -0.00000 0.00000 -0.00000 -0.00000 3.23348 R3 2.56593 -0.00000 0.00000 -0.00000 -0.00000 2.56593 R4 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R5 2.66688 0.00000 0.00000 0.00000 0.00000 2.66688 R6 1.84052 0.00000 0.00000 0.00000 0.00000 1.84052 R7 2.57175 0.00000 0.00000 0.00000 0.00000 2.57175 R8 2.73715 -0.00000 0.00000 -0.00000 -0.00000 2.73715 R9 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54394 R10 2.45781 -0.00000 0.00000 -0.00000 -0.00000 2.45781 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50968 -0.00000 0.00000 -0.00000 -0.00000 2.50968 R13 2.50310 0.00000 0.00000 0.00000 0.00000 2.50310 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.20956 -0.00000 0.00000 -0.00000 -0.00000 2.20956 R16 2.94507 0.00000 0.00000 0.00000 0.00000 2.94507 R17 2.92150 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89039 -0.00000 0.00000 0.00000 0.00000 2.89039 R19 2.88150 0.00000 0.00000 0.00000 0.00000 2.88150 R20 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R21 2.07137 0.00000 0.00000 -0.00000 -0.00000 2.07137 R22 2.06709 -0.00000 0.00000 -0.00000 -0.00000 2.06709 R23 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R24 2.63601 -0.00000 0.00000 -0.00000 -0.00000 2.63601 R25 2.63915 -0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R28 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R29 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R30 2.62860 0.00000 0.00000 0.00000 0.00000 2.62860 R31 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R32 2.60152 -0.00000 0.00000 -0.00000 -0.00000 2.60152 R33 2.76657 -0.00000 0.00000 -0.00000 -0.00000 2.76657 R34 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R39 2.04228 -0.00000 0.00000 -0.00000 -0.00000 2.04228 R40 2.65371 0.00000 0.00000 0.00000 0.00000 2.65371 R41 2.65280 0.00000 0.00000 0.00000 0.00000 2.65280 R42 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R43 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R44 2.05164 -0.00000 0.00000 -0.00000 -0.00000 2.05164 R45 2.61667 0.00000 0.00000 0.00000 0.00000 2.61667 R46 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R47 2.65437 0.00000 0.00000 0.00000 0.00000 2.65437 R48 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R49 2.65210 0.00000 0.00000 0.00000 0.00000 2.65210 R50 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R51 2.69064 0.00000 0.00000 0.00000 0.00000 2.69064 A1 1.55719 0.00000 0.00000 0.00000 0.00000 1.55719 A2 1.86516 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.571600D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755576 -1.464856 2.590328 2 9 0 -3.558748 -1.029031 1.726996 3 9 0 -6.952120 -0.992209 -1.506632 4 8 0 -0.809199 0.388077 -1.204972 5 7 0 -2.246222 1.997529 0.858424 6 7 0 1.598336 -1.026742 0.198297 7 7 0 -2.024845 2.787056 -0.227723 8 7 0 -3.926046 3.413371 0.842352 9 7 0 8.787179 0.604621 -1.729220 10 6 0 -1.522311 -0.149299 -0.112120 11 6 0 -0.843691 -1.505745 0.246129 12 6 0 -1.418485 0.829717 1.079867 13 6 0 -2.986495 -0.388299 -0.484279 14 6 0 -0.758306 -2.413766 -0.975879 15 6 0 0.514418 -1.315230 0.856704 16 6 0 -3.938906 -0.815348 0.441101 17 6 0 -3.442297 -0.174641 -1.786977 18 6 0 2.686255 -0.898610 1.033709 19 6 0 -5.272700 -1.025104 0.132718 20 6 0 -4.770225 -0.373122 -2.150413 21 6 0 -3.386297 2.376691 1.465641 22 6 0 2.412291 -1.099338 2.367822 23 6 0 -5.664278 -0.796202 -1.178531 24 6 0 3.994188 -0.576522 0.460229 25 6 0 -3.061310 3.616127 -0.181437 26 6 0 5.137385 -0.443290 1.264813 27 6 0 4.122971 -0.394201 -0.925711 28 6 0 6.367763 -0.140111 0.709616 29 6 0 5.349234 -0.090885 -1.492823 30 6 0 6.484964 0.038836 -0.678633 31 6 0 7.749041 0.349756 -1.255451 32 1 0 -1.485154 -1.973753 1.001759 33 1 0 -0.376944 1.148102 1.181585 34 1 0 -1.740453 0.372540 2.016446 35 1 0 -0.113624 -1.967407 -1.734287 36 1 0 -1.748816 -2.572399 -1.409967 37 1 0 -0.344514 -3.386254 -0.700314 38 1 0 -1.061171 1.326427 -1.272889 39 1 0 -2.720521 0.151441 -2.528265 40 1 0 -5.976264 -1.351922 0.888066 41 1 0 -5.112701 -0.205118 -3.164729 42 1 0 -3.766787 1.878331 2.346792 43 1 0 3.085523 -1.062349 3.212432 44 1 0 -3.184818 4.399618 -0.915854 45 1 0 5.066617 -0.578603 2.339704 46 1 0 3.241242 -0.494711 -1.549129 47 1 0 7.244445 -0.039993 1.340700 48 1 0 5.438420 0.047638 -2.565214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421388 0.000000 3 F 8.741684 4.687502 0.000000 4 O 4.504018 4.262000 6.303306 0.000000 5 N 4.898814 3.411335 6.056195 2.985459 0.000000 6 N 2.573713 5.378888 8.718846 3.125237 4.935849 7 N 5.809553 4.553713 6.340070 2.861452 1.360910 8 N 6.983559 4.544495 5.838149 4.801945 2.196970 9 N 9.351357 12.924247 15.821660 9.613126 11.418056 10 C 3.771297 2.881553 5.669037 1.411250 2.464725 11 C 2.838062 3.129179 6.375641 2.386094 3.822947 12 C 3.503298 2.907652 6.374206 2.405569 1.448437 13 C 4.961378 2.372287 4.139577 2.421317 2.836023 14 C 3.988747 4.131041 6.376978 2.811655 5.003807 15 C 1.756701 4.174925 7.838296 2.983911 4.312251 16 C 5.203768 1.357832 3.592269 3.735352 3.309322 17 C 6.200612 3.618224 3.614674 2.754739 3.625888 18 C 2.543859 6.284721 9.967967 4.345740 5.722558 19 C 6.524824 2.340805 2.347126 4.869223 4.338494 20 C 7.362131 4.114875 2.357623 4.142827 4.587339 21 C 5.759992 3.420086 5.735764 4.210485 1.346198 22 C 1.711087 6.005739 10.134843 5.035400 5.794014 23 C 7.474350 3.595768 1.343356 4.997500 4.861813 24 C 3.976816 7.671786 11.129374 5.174540 6.762174 25 C 6.933086 5.046489 6.175055 4.066932 2.089388 26 C 4.690505 8.728083 12.415246 6.492524 7.787194 27 C 4.984795 8.151605 11.106426 5.001624 7.033499 28 C 6.065367 10.018027 13.529859 7.446705 8.876507 29 C 6.297747 9.518377 12.334337 6.183734 8.220753 30 C 6.765581 10.382848 13.501994 7.321462 9.079241 31 C 8.184827 11.775489 14.764420 8.558475 10.348377 32 H 2.793456 2.391289 6.094520 3.302244 4.046090 33 H 3.177217 3.893746 7.418921 2.541679 2.078499 34 H 3.152067 2.313952 6.437086 3.353358 2.058496 35 H 4.439635 4.972918 6.911430 2.512430 5.195271 36 H 4.847782 3.936797 5.438815 3.112768 5.126134 37 H 3.966144 4.666865 7.074040 3.836168 5.918722 38 H 5.100616 4.559099 6.335139 0.973963 2.529272 39 H 6.394972 4.494818 4.500900 2.336719 3.886214 40 H 6.944646 2.579234 2.610797 5.840117 5.013274 41 H 8.315305 5.198324 2.598511 4.765780 5.408707 42 H 5.629207 2.979963 5.764999 4.856254 2.131095 43 H 2.444929 6.808374 11.091832 6.065150 6.582682 44 H 7.887463 6.049356 6.604043 4.671147 3.130345 45 H 4.408325 8.658823 12.625981 6.929964 7.893558 46 H 4.924919 7.566925 10.205583 4.159787 6.489979 47 H 6.759972 10.855247 14.510563 8.457237 9.718891 48 H 7.127151 10.026530 12.479076 6.403038 8.635802 6 7 8 9 10 6 N 0.000000 7 N 5.277688 0.000000 8 N 7.116756 2.269779 0.000000 9 N 7.619457 11.131818 13.271328 0.000000 10 C 3.256486 2.981289 4.402451 10.462743 0.000000 11 C 2.489021 4.477477 5.835589 10.055312 1.558465 12 C 3.650317 2.430770 3.608260 10.587597 1.545990 13 C 4.679123 3.327682 4.134659 11.880873 1.529529 14 C 2.975952 5.404851 6.877214 10.039645 2.541180 15 C 1.300616 4.944956 6.486725 8.877578 2.538952 16 C 5.546593 4.133796 4.247733 12.987681 2.567023 17 C 5.484102 3.634844 4.474507 12.254414 2.547967 18 C 1.377643 6.113086 7.896349 6.864018 4.425655 19 C 6.871349 5.021060 4.692241 14.275959 3.859067 20 C 6.819254 4.606580 4.899675 13.599139 3.841052 21 C 6.167340 2.211206 1.324584 12.709873 3.513459 22 C 2.318324 6.444306 7.928815 7.767137 4.746975 23 C 7.395564 5.195118 4.982562 14.529630 4.325691 24 C 2.451818 6.929335 8.876675 5.400143 5.562540 25 C 6.588835 1.328067 1.355368 12.322804 4.068385 26 C 3.742023 7.997521 9.858909 4.835633 6.806902 27 C 2.835010 6.957242 9.078013 4.837159 5.708862 28 C 4.878011 8.937717 10.890700 3.515127 7.932755 29 C 4.219591 8.016238 10.186446 3.515548 7.009128 30 C 5.077755 8.953931 11.049435 2.593075 8.029494 31 C 6.468331 10.125488 12.251293 1.169248 9.354904 32 H 3.324198 4.946534 5.916458 10.937416 2.137929 33 H 3.098150 2.718069 4.224056 9.630644 2.160738 34 H 4.051070 3.308635 3.924534 11.176534 2.202429 35 H 2.747824 5.341107 7.080000 9.264968 2.814488 36 H 4.022313 5.495239 6.755939 11.009204 2.758102 37 H 3.185823 6.415342 7.838500 10.018660 3.494432 38 H 3.843797 2.038253 4.127601 9.885304 1.933340 39 H 5.241640 3.566921 4.842989 11.544306 2.713653 40 H 7.612890 5.830080 5.187822 15.120763 4.720633 41 H 7.551360 5.207107 5.527957 13.997251 4.713008 42 H 6.468387 3.238560 2.155238 13.260402 3.898103 43 H 3.361249 7.264189 8.649361 7.727069 5.754861 44 H 7.318831 2.102241 2.147881 12.585399 4.909436 45 H 4.100661 8.258824 9.952181 5.639037 7.043416 46 H 2.456765 6.344114 8.506604 5.656711 4.987558 47 H 5.844425 9.816919 11.702732 3.495706 8.886992 48 H 4.851549 8.286652 10.518217 3.496184 7.382969 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527601 0.000000 14 C 1.524827 3.896423 3.051067 0.000000 15 C 1.501185 2.895983 3.861842 2.486960 0.000000 16 C 3.177267 3.076814 1.394915 3.831317 4.500523 17 C 3.557824 3.650115 1.396577 3.588226 4.893423 18 C 3.667344 4.454003 5.894472 4.266046 2.218509 19 C 4.456456 4.380916 2.452130 4.851507 5.839441 20 C 4.737501 4.807878 2.440887 4.651801 6.152867 21 C 4.798475 2.532633 3.406934 5.984633 5.405244 22 C 3.907449 4.478272 6.147108 4.791737 2.435571 23 C 5.076531 5.076487 2.796228 5.169733 6.525937 24 C 4.930959 5.626588 7.046804 5.293777 3.579340 25 C 5.597698 3.471865 4.016558 6.503429 6.179147 26 C 6.159528 6.680882 8.310220 6.607772 4.722145 27 C 5.222687 6.018974 7.123159 5.282805 4.128795 28 C 7.354239 7.855146 9.433404 7.667546 5.971950 29 C 6.586205 7.298511 8.401785 6.554774 5.513142 30 C 7.546528 8.135252 9.483077 7.653011 6.311748 31 C 8.918109 9.472467 10.788474 8.949312 7.718364 32 H 1.096122 2.805350 2.641212 2.152434 2.110209 33 H 2.852339 1.093858 3.456210 4.181746 2.639712 34 H 2.732428 1.090804 2.895707 4.205012 3.045984 35 H 2.160596 4.176844 3.508488 1.090887 2.744632 36 H 2.167869 4.228804 2.675638 1.093027 3.441003 37 H 2.163618 4.700731 4.001808 1.092196 2.729690 38 H 3.221167 2.431020 2.696120 3.764172 3.741123 39 H 3.737114 3.895379 2.130714 3.583362 4.906524 40 H 5.174848 5.056647 3.427918 5.641710 6.490862 41 H 5.616942 5.721425 3.426240 5.350696 7.004908 42 H 4.940572 2.866917 3.709640 6.205900 5.545081 43 H 4.943103 5.330463 7.140687 5.843227 3.496281 44 H 6.457894 4.455000 4.811417 7.232826 7.034615 45 H 6.338326 6.754784 8.536023 6.949147 4.844009 46 H 4.575130 5.511696 6.319013 4.473005 3.727848 47 H 8.292433 8.710384 10.398268 8.662872 6.866858 48 H 7.055605 7.804833 8.689046 6.854481 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652134 6.785246 0.000000 19 C 1.384956 2.785479 8.010790 0.000000 20 C 2.757281 1.390997 8.124892 2.426983 0.000000 21 C 3.397672 4.134241 6.913035 4.111862 4.748955 22 C 6.643087 7.238343 1.376664 8.003767 8.516476 23 C 2.366533 2.386157 8.639207 1.387481 1.386680 24 C 7.936711 7.778994 1.464004 9.283517 9.147226 25 C 4.560230 4.134348 7.409045 5.150725 4.765645 26 C 9.121183 9.110243 2.503749 10.487612 10.479953 27 C 8.187759 7.617300 2.481513 9.476124 8.977152 28 C 10.332254 10.122818 3.772778 11.688302 11.501688 29 C 9.514960 8.796849 3.758622 10.786131 10.144729 30 C 10.518579 9.991221 4.270961 11.833550 11.358482 31 C 11.867766 11.216219 5.694776 13.167498 12.572014 32 H 2.770766 3.852825 4.307854 4.000084 4.825961 33 H 4.134130 4.467482 3.687016 5.458148 5.719900 34 H 2.953978 4.202583 4.709283 4.240119 5.205597 35 H 4.548883 3.781118 4.079639 5.566840 4.939518 36 H 3.363060 2.959604 5.333197 4.146294 3.809723 37 H 4.564213 4.592554 4.287281 5.527747 5.546951 38 H 3.975717 2.861337 4.930963 5.024182 4.173200 39 H 3.352056 1.084803 6.559231 3.870233 2.149238 40 H 2.153721 3.868182 8.675595 1.082757 3.412467 41 H 3.840857 2.165498 8.884342 3.401637 1.083675 42 H 3.304117 4.626881 7.146842 3.949662 5.128429 43 H 7.555388 8.270099 2.221048 8.907632 9.536661 44 H 5.441125 4.663581 8.145031 5.906468 5.178484 45 H 9.206530 9.465426 2.733888 10.581664 10.815120 46 H 7.457771 6.695424 2.672490 8.694661 8.034919 47 H 11.246235 11.135840 4.648500 12.613825 12.516035 48 H 9.885187 8.917522 4.628395 11.097644 10.225729 21 22 23 24 25 21 C 0.000000 22 C 6.820581 0.000000 23 C 4.716788 8.826067 0.000000 24 C 8.012732 2.532715 9.798966 0.000000 25 C 2.086788 7.661243 5.219031 8.232259 0.000000 26 C 8.980299 3.012169 11.080180 1.404281 9.262241 27 C 8.353772 3.777698 9.798763 1.403800 8.261390 28 C 10.101859 4.394943 12.196948 2.426213 10.188755 29 C 9.547300 4.954512 11.040548 2.426192 9.284338 30 C 10.368475 5.211813 12.188160 2.807069 10.206644 31 C 11.640815 6.611270 13.462402 4.230896 11.344003 32 H 4.770314 4.221469 4.858536 5.680554 5.927140 33 H 3.262871 3.773324 6.107894 4.754100 3.892917 34 H 2.651190 4.419861 5.193287 6.017361 4.134757 35 H 6.310397 4.895006 5.700030 4.860512 6.502004 36 H 5.953483 5.810027 4.305726 6.361073 6.444361 37 H 6.866974 4.716293 5.936071 5.297715 7.528848 38 H 3.742834 5.586059 5.069817 5.672880 3.230256 39 H 4.620203 7.202907 3.374242 7.385685 4.198546 40 H 4.576470 8.521815 2.162633 10.009705 5.858524 41 H 5.575530 9.382657 2.144435 9.808857 5.264043 42 H 1.081463 6.859152 4.814717 8.355726 3.147947 43 H 7.534104 1.080729 9.793385 2.938761 8.437419 44 H 3.131189 8.505802 5.763095 8.842720 1.080963 45 H 8.997194 2.705070 11.295017 2.163916 9.487630 46 H 7.826753 4.049103 8.918325 2.147357 7.647989 47 H 10.902690 5.052416 13.173970 3.409877 11.040503 48 H 9.977369 5.899818 11.220733 3.410086 9.521655 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427048 0.000000 30 C 2.413586 2.414038 1.404633 1.403430 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423827 32 H 6.802171 6.136871 8.069442 7.515117 8.390292 33 H 5.739972 5.202751 6.882828 6.440237 7.195600 34 H 6.966720 6.604841 8.228839 7.924229 8.662119 35 H 6.236234 4.591024 7.163801 5.781215 6.977161 36 H 7.688128 6.281475 8.734272 7.519780 8.668826 37 H 6.524874 5.381599 7.588149 6.626182 7.640254 38 H 6.927765 5.473246 7.827524 6.568900 7.678228 39 H 8.745732 7.049772 9.652243 8.139522 9.390143 40 H 11.157094 10.305414 12.404649 11.641553 12.636097 41 H 11.168788 9.505082 12.116758 10.595301 11.863643 42 H 9.265251 8.838662 10.462484 10.085747 10.845983 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872595 8.739827 10.700612 9.660619 10.610249 45 H 1.085683 3.404027 2.131301 3.873758 3.391651 46 H 3.393563 1.084527 3.873345 2.147063 3.400613 47 H 2.146651 3.873717 1.084833 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785911 0.000000 33 H 8.521041 3.317596 0.000000 34 H 10.037746 2.569019 1.776978 0.000000 35 H 8.210970 3.060569 4.275283 4.710618 0.000000 36 H 9.938419 2.498864 4.737120 4.518079 1.773430 37 H 8.931494 2.488629 4.909479 4.843342 1.770745 38 H 8.864200 4.030506 2.554293 3.491569 3.458335 39 H 10.548513 4.301588 4.499853 4.654441 3.451932 40 H 13.995513 4.535380 6.139109 4.710531 6.451830 41 H 13.014517 5.800586 6.568793 6.208890 5.490228 42 H 12.162525 4.674774 3.658139 2.546088 6.692571 43 H 6.610932 5.158373 4.582478 5.174875 5.960175 44 H 11.664733 6.869203 4.780770 5.186707 7.116254 45 H 4.580654 6.830976 5.827101 6.880798 6.735062 46 H 4.595610 5.570764 4.821504 6.187305 3.668547 47 H 2.673298 8.947636 7.715079 9.019712 8.204367 48 H 2.673149 8.046440 7.004854 8.522523 5.964565 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961375 4.801125 0.000000 39 H 3.100663 4.637036 2.389561 0.000000 40 H 4.964054 6.195003 6.000118 4.952906 0.000000 41 H 4.472016 6.239277 4.726476 2.500949 4.299540 42 H 6.163963 6.979446 4.552697 5.276647 4.176625 43 H 6.856942 5.698708 6.558920 8.254637 9.359621 44 H 7.135494 8.290572 3.752579 4.567542 6.642778 45 H 8.030279 6.812118 7.364086 9.212470 11.164698 46 H 5.407110 4.683925 4.680130 6.076088 9.572729 47 H 9.739507 8.541399 8.813695 10.691402 13.293351 48 H 7.736637 6.979383 6.749081 8.159685 12.007453 41 42 43 44 45 41 H 0.000000 42 H 6.043931 0.000000 43 H 10.421799 7.506736 0.000000 44 H 5.475195 4.164185 9.284018 0.000000 45 H 11.578289 9.168730 2.218197 10.171899 0.000000 46 H 8.513659 8.361938 4.797804 8.102453 4.296749 47 H 13.153905 11.222274 4.673887 11.557323 2.455818 48 H 10.571162 10.593162 6.336354 9.798997 4.958692 46 47 48 46 H 0.000000 47 H 4.958177 0.000000 48 H 2.480758 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935729 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6126997312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3062 372. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 3 cycles NFock= 3 Conv=0.94D-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 -0.000000663 -0.000004472 -0.000002196 2 9 -0.000000491 -0.000003176 -0.000002614 3 9 0.000000388 0.000002310 -0.000003495 4 8 0.000000321 0.000001986 0.000000683 5 7 -0.000000333 -0.000001493 0.000003084 6 7 -0.000000069 -0.000000289 -0.000001206 7 7 -0.000000148 0.000000166 0.000004596 8 7 -0.000000444 -0.000001565 0.000005139 9 7 0.000000463 0.000003357 0.000003717 10 6 -0.000000036 0.000000100 -0.000000473 11 6 0.000000004 -0.000000506 -0.000002672 12 6 -0.000000317 -0.000001913 0.000001286 13 6 0.000000093 0.000000657 -0.000001403 14 6 0.000000353 0.000001664 -0.000004223 15 6 -0.000000230 -0.000001602 -0.000001893 16 6 -0.000000015 -0.000000964 -0.000002349 17 6 0.000000575 0.000002947 -0.000000940 18 6 -0.000000233 -0.000001706 -0.000000557 19 6 0.000000010 -0.000000492 -0.000003004 20 6 0.000000639 0.000003553 -0.000001820 21 6 -0.000000433 -0.000002902 0.000003329 22 6 -0.000000647 -0.000004147 -0.000001012 23 6 0.000000366 0.000001806 -0.000002771 24 6 -0.000000091 -0.000000671 0.000000304 25 6 -0.000000049 0.000000168 0.000005649 26 6 -0.000000306 -0.000002038 0.000000856 27 6 0.000000296 0.000001752 0.000000661 28 6 -0.000000187 -0.000001011 0.000001670 29 6 0.000000491 0.000002804 0.000001571 30 6 0.000000189 0.000001422 0.000002090 31 6 0.000000185 0.000002414 0.000003061 32 1 -0.000000181 -0.000001838 -0.000003697 33 1 -0.000000391 -0.000002141 0.000002125 34 1 -0.000000580 -0.000003618 0.000000342 35 1 0.000000551 0.000002986 -0.000003264 36 1 0.000000487 0.000002365 -0.000004789 37 1 0.000000318 0.000001176 -0.000005816 38 1 0.000000274 0.000002114 0.000002259 39 1 0.000000671 0.000004274 -0.000000291 40 1 -0.000000220 -0.000001836 -0.000003833 41 1 0.000000875 0.000005295 -0.000001590 42 1 -0.000000750 -0.000004291 0.000002422 43 1 -0.000000870 -0.000005544 -0.000000799 44 1 0.000000059 0.000001456 0.000007016 45 1 -0.000000645 -0.000003932 0.000000616 46 1 0.000000429 0.000002803 0.000000240 47 1 -0.000000407 -0.000002095 0.000002151 48 1 0.000000700 0.000004668 0.000001839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007016 RMS 0.000002262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000027 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 35 DE= -2.77D-11 DEPred=-1.57D-12 R= 1.77D+01 Trust test= 1.77D+01 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00111 0.00209 0.00289 0.00400 0.00497 Eigenvalues --- 0.00569 0.00977 0.01319 0.01448 0.01515 Eigenvalues --- 0.01533 0.01802 0.01886 0.02030 0.02042 Eigenvalues --- 0.02115 0.02124 0.02133 0.02155 0.02171 Eigenvalues --- 0.02174 0.02198 0.02207 0.02213 0.02232 Eigenvalues --- 0.02240 0.02258 0.02265 0.02275 0.02367 Eigenvalues --- 0.02374 0.02459 0.02836 0.03724 0.03878 Eigenvalues --- 0.04792 0.05027 0.05180 0.05491 0.05632 Eigenvalues --- 0.05670 0.05938 0.06426 0.06669 0.07054 Eigenvalues --- 0.07739 0.08209 0.08386 0.09319 0.12256 Eigenvalues --- 0.14667 0.15705 0.15891 0.15987 0.15995 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16025 Eigenvalues --- 0.16049 0.16067 0.16216 0.16750 0.17181 Eigenvalues --- 0.17993 0.19272 0.19877 0.21665 0.22121 Eigenvalues --- 0.22602 0.23029 0.23435 0.23783 0.24142 Eigenvalues --- 0.24209 0.24389 0.24767 0.24882 0.24992 Eigenvalues --- 0.25218 0.25268 0.26077 0.26302 0.27328 Eigenvalues --- 0.27754 0.28727 0.29814 0.30042 0.32149 Eigenvalues --- 0.32369 0.33009 0.33419 0.34160 0.34319 Eigenvalues --- 0.34494 0.34538 0.34637 0.34839 0.35288 Eigenvalues --- 0.35371 0.35390 0.35479 0.35544 0.35614 Eigenvalues --- 0.35678 0.35806 0.35935 0.36073 0.36404 Eigenvalues --- 0.36974 0.41483 0.41911 0.42163 0.42676 Eigenvalues --- 0.43266 0.44526 0.45053 0.45284 0.45993 Eigenvalues --- 0.46611 0.46839 0.47124 0.47322 0.47560 Eigenvalues --- 0.48065 0.48696 0.49041 0.50547 0.50945 Eigenvalues --- 0.52371 0.53243 0.54535 0.55534 0.58821 Eigenvalues --- 0.62904 0.64091 1.22253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.77900091D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11423118D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 -0.00000 0.00000 -0.00000 -0.00000 3.31968 R2 3.23348 -0.00000 0.00000 -0.00000 -0.00000 3.23348 R3 2.56593 -0.00000 0.00000 -0.00000 -0.00000 2.56593 R4 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R5 2.66688 -0.00000 0.00000 -0.00000 -0.00000 2.66688 R6 1.84052 -0.00000 0.00000 -0.00000 -0.00000 1.84052 R7 2.57175 -0.00000 0.00000 -0.00000 -0.00000 2.57175 R8 2.73715 0.00000 0.00000 0.00000 0.00000 2.73715 R9 2.54394 -0.00000 0.00000 -0.00000 -0.00000 2.54394 R10 2.45781 0.00000 0.00000 0.00000 0.00000 2.45781 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50968 0.00000 0.00000 0.00000 0.00000 2.50968 R13 2.50310 0.00000 0.00000 0.00000 0.00000 2.50310 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.20956 0.00000 0.00000 0.00000 0.00000 2.20956 R16 2.94507 -0.00000 0.00000 -0.00000 -0.00000 2.94507 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92150 R18 2.89039 -0.00000 0.00000 -0.00000 -0.00000 2.89039 R19 2.88150 -0.00000 0.00000 -0.00000 -0.00000 2.88150 R20 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R21 2.07137 -0.00000 0.00000 -0.00000 -0.00000 2.07137 R22 2.06709 -0.00000 0.00000 -0.00000 -0.00000 2.06709 R23 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R24 2.63601 -0.00000 0.00000 -0.00000 -0.00000 2.63601 R25 2.63915 -0.00000 0.00000 -0.00000 -0.00000 2.63915 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R28 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R29 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R30 2.62860 0.00000 0.00000 0.00000 0.00000 2.62860 R31 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R32 2.60152 0.00000 0.00000 0.00000 0.00000 2.60152 R33 2.76657 0.00000 0.00000 0.00000 0.00000 2.76657 R34 2.62196 0.00000 0.00000 0.00000 0.00000 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-0.00000 3.14028 D102 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D103 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D106 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D107 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D108 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D110 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D111 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D112 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D113 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D114 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D115 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D117 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D121 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D122 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D123 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 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=-8.549398D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755577 -1.464853 2.590330 2 9 0 -3.558752 -1.029026 1.726995 3 9 0 -6.952116 -0.992211 -1.506640 4 8 0 -0.809197 0.388079 -1.204967 5 7 0 -2.246225 1.997529 0.858427 6 7 0 1.598336 -1.026741 0.198299 7 7 0 -2.024848 2.787058 -0.227720 8 7 0 -3.926050 3.413371 0.842355 9 7 0 8.787178 0.604618 -1.729225 10 6 0 -1.522311 -0.149298 -0.112117 11 6 0 -0.843690 -1.505744 0.246132 12 6 0 -1.418487 0.829718 1.079870 13 6 0 -2.986494 -0.388299 -0.484279 14 6 0 -0.758306 -2.413765 -0.975876 15 6 0 0.514419 -1.315229 0.856706 16 6 0 -3.938908 -0.815346 0.441099 17 6 0 -3.442293 -0.174643 -1.786978 18 6 0 2.686256 -0.898609 1.033710 19 6 0 -5.272700 -1.025103 0.132713 20 6 0 -4.770220 -0.373125 -2.150418 21 6 0 -3.386301 2.376689 1.465642 22 6 0 2.412292 -1.099337 2.367822 23 6 0 -5.664275 -0.796203 -1.178537 24 6 0 3.994188 -0.576522 0.460228 25 6 0 -3.061313 3.616128 -0.181433 26 6 0 5.137386 -0.443291 1.264811 27 6 0 4.122970 -0.394201 -0.925711 28 6 0 6.367764 -0.140113 0.709613 29 6 0 5.349233 -0.090887 -1.492825 30 6 0 6.484964 0.038834 -0.678636 31 6 0 7.749041 0.349753 -1.255456 32 1 0 -1.485153 -1.973751 1.001763 33 1 0 -0.376946 1.148104 1.181589 34 1 0 -1.740456 0.372541 2.016449 35 1 0 -0.113623 -1.967406 -1.734284 36 1 0 -1.748817 -2.572398 -1.409964 37 1 0 -0.344515 -3.386253 -0.700311 38 1 0 -1.061171 1.326428 -1.272886 39 1 0 -2.720515 0.151439 -2.528266 40 1 0 -5.976266 -1.351919 0.888060 41 1 0 -5.112694 -0.205121 -3.164735 42 1 0 -3.766792 1.878328 2.346792 43 1 0 3.085525 -1.062348 3.212432 44 1 0 -3.184821 4.399620 -0.915849 45 1 0 5.066619 -0.578603 2.339702 46 1 0 3.241241 -0.494711 -1.549129 47 1 0 7.244446 -0.039995 1.340696 48 1 0 5.438418 0.047637 -2.565216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421395 0.000000 3 F 8.741687 4.687502 0.000000 4 O 4.504016 4.262000 6.303305 0.000000 5 N 4.898815 3.411331 6.056195 2.985460 0.000000 6 N 2.573713 5.378892 8.718844 3.125234 4.935851 7 N 5.809553 4.553710 6.340070 2.861454 1.360910 8 N 6.983560 4.544490 5.838151 4.801947 2.196970 9 N 9.351357 12.924250 15.821655 9.613124 11.418061 10 C 3.771297 2.881553 5.669037 1.411250 2.464725 11 C 2.838062 3.129182 6.375641 2.386094 3.822947 12 C 3.503299 2.907651 6.374207 2.405569 1.448437 13 C 4.961379 2.372287 4.139577 2.421316 2.836024 14 C 3.988747 4.131042 6.376975 2.811655 5.003807 15 C 1.756701 4.174930 7.838296 2.983909 4.312252 16 C 5.203772 1.357832 3.592269 3.735352 3.309321 17 C 6.200612 3.618224 3.614674 2.754738 3.625890 18 C 2.543859 6.284727 9.967967 4.345738 5.722561 19 C 6.524829 2.340805 2.347126 4.869223 4.338493 20 C 7.362132 4.114874 2.357624 4.142826 4.587341 21 C 5.759994 3.420080 5.735764 4.210486 1.346198 22 C 1.711086 6.005746 10.134845 5.035398 5.794017 23 C 7.474353 3.595768 1.343356 4.997499 4.861813 24 C 3.976816 7.671791 11.129373 5.174538 6.762178 25 C 6.933087 5.046485 6.175056 4.066935 2.089388 26 C 4.690505 8.728088 12.415246 6.492522 7.787198 27 C 4.984795 8.151608 11.106423 5.001622 7.033503 28 C 6.065367 10.018032 13.529858 7.446702 8.876512 29 C 6.297747 9.518380 12.334333 6.183732 8.220757 30 C 6.765581 10.382852 13.501991 7.321460 9.079245 31 C 8.184827 11.775493 14.764416 8.558473 10.348381 32 H 2.793456 2.391293 6.094522 3.302244 4.046090 33 H 3.177217 3.893746 7.418921 2.541679 2.078499 34 H 3.152069 2.313952 6.437088 3.353357 2.058496 35 H 4.439634 4.972919 6.911426 2.512431 5.195272 36 H 4.847783 3.936797 5.438811 3.112769 5.126133 37 H 3.966144 4.666868 7.074037 3.836168 5.918722 38 H 5.100614 4.559097 6.335137 0.973963 2.529273 39 H 6.394970 4.494817 4.500900 2.336719 3.886217 40 H 6.944652 2.579234 2.610797 5.840116 5.013272 41 H 8.315305 5.198324 2.598511 4.765779 5.408709 42 H 5.629209 2.979956 5.765000 4.856254 2.131095 43 H 2.444929 6.808381 11.091835 6.065148 6.582685 44 H 7.887463 6.049352 6.604043 4.671150 3.130345 45 H 4.408326 8.658829 12.625982 6.929962 7.893562 46 H 4.924919 7.566927 10.205579 4.159785 6.489982 47 H 6.759973 10.855253 14.510563 8.457235 9.718895 48 H 7.127151 10.026533 12.479071 6.403036 8.635806 6 7 8 9 10 6 N 0.000000 7 N 5.277690 0.000000 8 N 7.116758 2.269779 0.000000 9 N 7.619457 11.131822 13.271333 0.000000 10 C 3.256486 2.981290 4.402452 10.462742 0.000000 11 C 2.489021 4.477478 5.835590 10.055311 1.558465 12 C 3.650319 2.430770 3.608260 10.587601 1.545990 13 C 4.679122 3.327683 4.134660 11.880872 1.529529 14 C 2.975951 5.404852 6.877214 10.039643 2.541180 15 C 1.300616 4.944958 6.486727 8.877578 2.538952 16 C 5.546594 4.133795 4.247731 12.987681 2.567023 17 C 5.484098 3.634846 4.474512 12.254408 2.547967 18 C 1.377643 6.113088 7.896352 6.864018 4.425655 19 C 6.871350 5.021058 4.692240 14.275958 3.859067 20 C 6.819251 4.606581 4.899680 13.599133 3.841052 21 C 6.167342 2.211206 1.324584 12.709878 3.513459 22 C 2.318324 6.444309 7.928819 7.767137 4.746975 23 C 7.395562 5.195117 4.982564 14.529626 4.325691 24 C 2.451818 6.929338 8.876679 5.400143 5.562541 25 C 6.588837 1.328067 1.355368 12.322808 4.068387 26 C 3.742023 7.997524 9.858914 4.835633 6.806903 27 C 2.835010 6.957245 9.078017 4.837159 5.708862 28 C 4.878011 8.937721 10.890705 3.515127 7.932755 29 C 4.219591 8.016241 10.186450 3.515547 7.009129 30 C 5.077755 8.953935 11.049439 2.593075 8.029494 31 C 6.468331 10.125492 12.251298 1.169249 9.354904 32 H 3.324198 4.946534 5.916458 10.937416 2.137929 33 H 3.098153 2.718069 4.224056 9.630648 2.160738 34 H 4.051073 3.308634 3.924534 11.176538 2.202429 35 H 2.747823 5.341109 7.080002 9.264966 2.814488 36 H 4.022312 5.495239 6.755939 11.009202 2.758102 37 H 3.185823 6.415343 7.838501 10.018659 3.494432 38 H 3.843796 2.038255 4.127603 9.885304 1.933340 39 H 5.241635 3.566925 4.842995 11.544299 2.713653 40 H 7.612891 5.830077 5.187819 15.120764 4.720633 41 H 7.551356 5.207109 5.527963 13.997242 4.713008 42 H 6.468389 3.238560 2.155238 13.260408 3.898102 43 H 3.361249 7.264192 8.649365 7.727069 5.754862 44 H 7.318832 2.102241 2.147881 12.585403 4.909438 45 H 4.100661 8.258827 9.952186 5.639037 7.043416 46 H 2.456765 6.344117 8.506606 5.656711 4.987558 47 H 5.844425 9.816923 11.702737 3.495706 8.886993 48 H 4.851549 8.286655 10.518221 3.496183 7.382969 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527602 0.000000 14 C 1.524827 3.896423 3.051065 0.000000 15 C 1.501185 2.895984 3.861843 2.486959 0.000000 16 C 3.177268 3.076814 1.394915 3.831316 4.500525 17 C 3.557823 3.650116 1.396577 3.588222 4.893421 18 C 3.667344 4.454006 5.894472 4.266046 2.218509 19 C 4.456457 4.380916 2.452130 4.851505 5.839442 20 C 4.737500 4.807879 2.440887 4.651797 6.152866 21 C 4.798475 2.532633 3.406934 5.984632 5.405246 22 C 3.907449 4.478275 6.147109 4.791736 2.435571 23 C 5.076531 5.076488 2.796228 5.169730 6.525937 24 C 4.930959 5.626591 7.046803 5.293776 3.579340 25 C 5.597699 3.471865 4.016560 6.503430 6.179149 26 C 6.159528 6.680886 8.310220 6.607771 4.722145 27 C 5.222687 6.018977 7.123157 5.282804 4.128795 28 C 7.354239 7.855150 9.433404 7.667545 5.971950 29 C 6.586205 7.298515 8.401783 6.554773 5.513142 30 C 7.546528 8.135255 9.483075 7.653010 6.311748 31 C 8.918109 9.472470 10.788472 8.949310 7.718364 32 H 1.096122 2.805349 2.641213 2.152434 2.110209 33 H 2.852339 1.093858 3.456210 4.181747 2.639714 34 H 2.732428 1.090804 2.895708 4.205012 3.045986 35 H 2.160596 4.176845 3.508486 1.090887 2.744631 36 H 2.167869 4.228804 2.675635 1.093027 3.441003 37 H 2.163618 4.700731 4.001806 1.092196 2.729690 38 H 3.221166 2.431020 2.696118 3.764172 3.741123 39 H 3.737112 3.895380 2.130714 3.583357 4.906521 40 H 5.174850 5.056647 3.427918 5.641709 6.490865 41 H 5.616940 5.721426 3.426240 5.350691 7.004907 42 H 4.940571 2.866916 3.709640 6.205898 5.545082 43 H 4.943103 5.330466 7.140688 5.843226 3.496281 44 H 6.457895 4.455001 4.811419 7.232828 7.034616 45 H 6.338327 6.754787 8.536024 6.949146 4.844009 46 H 4.575130 5.511698 6.319011 4.473004 3.727848 47 H 8.292433 8.710388 10.398268 8.662871 6.866858 48 H 7.055605 7.804835 8.689043 6.854480 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652136 6.785243 0.000000 19 C 1.384956 2.785479 8.010792 0.000000 20 C 2.757281 1.390997 8.124890 2.426983 0.000000 21 C 3.397669 4.134244 6.913038 4.111860 4.748958 22 C 6.643091 7.238342 1.376664 8.003770 8.516476 23 C 2.366533 2.386157 8.639207 1.387481 1.386680 24 C 7.936713 7.778990 1.464004 9.283518 9.147223 25 C 4.560229 4.134352 7.409048 5.150723 4.765648 26 C 9.121186 9.110240 2.503749 10.487614 10.479951 27 C 8.187759 7.617295 2.481513 9.476124 8.977147 28 C 10.332256 10.122814 3.772778 11.688303 11.501685 29 C 9.514960 8.796844 3.758622 10.786130 10.144724 30 C 10.518580 9.991217 4.270961 11.833550 11.358477 31 C 11.867767 11.216214 5.694776 13.167497 12.572008 32 H 2.770768 3.852826 4.307854 4.000087 4.825962 33 H 4.134130 4.467483 3.687019 5.458148 5.719900 34 H 2.953979 4.202584 4.709286 4.240120 5.205599 35 H 4.548882 3.781113 4.079638 5.566838 4.939513 36 H 3.363058 2.959600 5.333196 4.146291 3.809718 37 H 4.564212 4.592550 4.287280 5.527745 5.546946 38 H 3.975715 2.861336 4.930962 5.024180 4.173198 39 H 3.352056 1.084803 6.559226 3.870233 2.149238 40 H 2.153721 3.868182 8.675598 1.082757 3.412467 41 H 3.840857 2.165498 8.884339 3.401637 1.083675 42 H 3.304114 4.626883 7.146846 3.949660 5.128431 43 H 7.555392 8.270099 2.221048 8.907637 9.536662 44 H 5.441124 4.663586 8.145033 5.906466 5.178488 45 H 9.206533 9.465424 2.733888 10.581668 10.815119 46 H 7.457771 6.695419 2.672490 8.694659 8.034913 47 H 11.246237 11.135837 4.648500 12.613827 12.516032 48 H 9.885186 8.917516 4.628395 11.097642 10.225722 21 22 23 24 25 21 C 0.000000 22 C 6.820585 0.000000 23 C 4.716789 8.826069 0.000000 24 C 8.012736 2.532715 9.798965 0.000000 25 C 2.086788 7.661245 5.219032 8.232263 0.000000 26 C 8.980304 3.012170 11.080179 1.404281 9.262245 27 C 8.353775 3.777698 9.798759 1.403800 8.261394 28 C 10.101864 4.394943 12.196947 2.426213 10.188759 29 C 9.547304 4.954512 11.040544 2.426192 9.284342 30 C 10.368479 5.211813 12.188158 2.807069 10.206648 31 C 11.640820 6.611270 13.462398 4.230895 11.344007 32 H 4.770313 4.221469 4.858537 5.680554 5.927140 33 H 3.262871 3.773326 6.107894 4.754104 3.892917 34 H 2.651190 4.419865 5.193289 6.017365 4.134756 35 H 6.310397 4.895004 5.700026 4.860510 6.502006 36 H 5.953480 5.810026 4.305721 6.361072 6.444361 37 H 6.866973 4.716292 5.936068 5.297715 7.528849 38 H 3.742835 5.586058 5.069815 5.672880 3.230258 39 H 4.620207 7.202905 3.374242 7.385680 4.198552 40 H 4.576466 8.521820 2.162633 10.009707 5.858521 41 H 5.575533 9.382655 2.144435 9.808852 5.264048 42 H 1.081463 6.859156 4.814717 8.355730 3.147947 43 H 7.534109 1.080729 9.793388 2.938762 8.437422 44 H 3.131189 8.505804 5.763096 8.842723 1.080963 45 H 8.997199 2.705070 11.295018 2.163916 9.487633 46 H 7.826755 4.049103 8.918320 2.147357 7.647992 47 H 10.902696 5.052416 13.173969 3.409877 11.040507 48 H 9.977373 5.899818 11.220728 3.410086 9.521659 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413586 2.414038 1.404632 1.403430 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423827 32 H 6.802171 6.136871 8.069442 7.515117 8.390292 33 H 5.739976 5.202756 6.882832 6.440242 7.195604 34 H 6.966725 6.604844 8.228843 7.924232 8.662123 35 H 6.236233 4.591022 7.163799 5.781214 6.977159 36 H 7.688128 6.281474 8.734271 7.519779 8.668824 37 H 6.524873 5.381598 7.588149 6.626182 7.640253 38 H 6.927765 5.473246 7.827523 6.568899 7.678228 39 H 8.745728 7.049766 9.652237 8.139515 9.390136 40 H 11.157097 10.305414 12.404652 11.641553 12.636099 41 H 11.168784 9.505075 12.116753 10.595293 11.863636 42 H 9.265257 8.838666 10.462490 10.085752 10.845988 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872598 8.739830 10.700616 9.660622 10.610252 45 H 1.085683 3.404027 2.131301 3.873758 3.391651 46 H 3.393564 1.084527 3.873345 2.147063 3.400613 47 H 2.146651 3.873716 1.084833 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785910 0.000000 33 H 8.521045 3.317596 0.000000 34 H 10.037750 2.569018 1.776977 0.000000 35 H 8.210968 3.060569 4.275285 4.710619 0.000000 36 H 9.938417 2.498864 4.737120 4.518079 1.773430 37 H 8.931493 2.488628 4.909480 4.843342 1.770745 38 H 8.864200 4.030505 2.554293 3.491569 3.458335 39 H 10.548506 4.301587 4.499853 4.654442 3.451927 40 H 13.995514 4.535383 6.139110 4.710532 6.451829 41 H 13.014509 5.800586 6.568794 6.208892 5.490222 42 H 12.162530 4.674772 3.658139 2.546087 6.692570 43 H 6.610932 5.158373 4.582481 5.174879 5.960174 44 H 11.664737 6.869204 4.780770 5.186707 7.116257 45 H 4.580654 6.830976 5.827104 6.880802 6.735061 46 H 4.595609 5.570764 4.821508 6.187307 3.668545 47 H 2.673298 8.947636 7.715084 9.019717 8.204365 48 H 2.673148 8.046439 7.004858 8.522526 5.964563 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961375 4.801125 0.000000 39 H 3.100658 4.637031 2.389561 0.000000 40 H 4.964052 6.195003 6.000116 4.952906 0.000000 41 H 4.472011 6.239272 4.726475 2.500949 4.299540 42 H 6.163960 6.979443 4.552697 5.276649 4.176622 43 H 6.856942 5.698707 6.558919 8.254635 9.359627 44 H 7.135495 8.290574 3.752582 4.567550 6.642775 45 H 8.030279 6.812118 7.364085 9.212466 11.164703 46 H 5.407108 4.683925 4.680129 6.076080 9.572729 47 H 9.739506 8.541398 8.813694 10.691397 13.293354 48 H 7.736636 6.979383 6.749080 8.159678 12.007452 41 42 43 44 45 41 H 0.000000 42 H 6.043934 0.000000 43 H 10.421798 7.506741 0.000000 44 H 5.475201 4.164185 9.284021 0.000000 45 H 11.578286 9.168736 2.218197 10.171902 0.000000 46 H 8.513651 8.361940 4.797804 8.102456 4.296749 47 H 13.153900 11.222280 4.673888 11.557326 2.455818 48 H 10.571153 10.593165 6.336354 9.799001 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480758 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935727 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6126033539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3041 1918. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 3 cycles NFock= 3 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 -0.000000652 -0.000004584 -0.000002152 2 9 -0.000000434 -0.000003226 -0.000002593 3 9 0.000000447 0.000002321 -0.000003476 4 8 0.000000295 0.000002123 0.000000642 5 7 -0.000000392 -0.000001671 0.000003019 6 7 -0.000000042 -0.000000350 -0.000001149 7 7 -0.000000009 0.000000298 0.000004557 8 7 -0.000000413 -0.000001723 0.000005079 9 7 0.000000429 0.000003328 0.000003739 10 6 0.000000019 0.000000085 -0.000000476 11 6 -0.000000027 -0.000000483 -0.000002638 12 6 -0.000000383 -0.000002008 0.000001261 13 6 0.000000105 0.000000708 -0.000001282 14 6 0.000000355 0.000001618 -0.000004236 15 6 -0.000000205 -0.000001470 -0.000001952 16 6 -0.000000075 -0.000000938 -0.000002347 17 6 0.000000505 0.000002945 -0.000001047 18 6 -0.000000235 -0.000001765 -0.000000570 19 6 -0.000000015 -0.000000485 -0.000003062 20 6 0.000000619 0.000003536 -0.000001790 21 6 -0.000000446 -0.000002723 0.000003498 22 6 -0.000000656 -0.000004047 -0.000001050 23 6 0.000000346 0.000001790 -0.000002766 24 6 -0.000000114 -0.000000687 0.000000315 25 6 -0.000000078 0.000000166 0.000005622 26 6 -0.000000364 -0.000002047 0.000000871 27 6 0.000000244 0.000001749 0.000000672 28 6 -0.000000224 -0.000001036 0.000001803 29 6 0.000000355 0.000002782 0.000001519 30 6 0.000000152 0.000001395 0.000002121 31 6 0.000000447 0.000002520 0.000002925 32 1 -0.000000220 -0.000001858 -0.000003650 33 1 -0.000000400 -0.000002116 0.000002100 34 1 -0.000000585 -0.000003644 0.000000375 35 1 0.000000556 0.000002995 -0.000003270 36 1 0.000000500 0.000002354 -0.000004782 37 1 0.000000325 0.000001172 -0.000005820 38 1 0.000000324 0.000002147 0.000002209 39 1 0.000000684 0.000004278 -0.000000292 40 1 -0.000000205 -0.000001832 -0.000003832 41 1 0.000000876 0.000005298 -0.000001589 42 1 -0.000000749 -0.000004283 0.000002444 43 1 -0.000000867 -0.000005530 -0.000000793 44 1 0.000000063 0.000001438 0.000007015 45 1 -0.000000643 -0.000003929 0.000000613 46 1 0.000000446 0.000002804 0.000000251 47 1 -0.000000370 -0.000002091 0.000002169 48 1 0.000000714 0.000004675 0.000001795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007015 RMS 0.000002262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000019 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 36 Trust test= 0.00D+00 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00112 0.00209 0.00290 0.00399 0.00493 Eigenvalues --- 0.00566 0.00978 0.01320 0.01447 0.01516 Eigenvalues --- 0.01532 0.01802 0.01886 0.02030 0.02042 Eigenvalues --- 0.02115 0.02123 0.02133 0.02155 0.02171 Eigenvalues --- 0.02175 0.02198 0.02207 0.02213 0.02232 Eigenvalues --- 0.02240 0.02258 0.02265 0.02275 0.02367 Eigenvalues --- 0.02375 0.02459 0.02842 0.03734 0.03879 Eigenvalues --- 0.04793 0.05028 0.05184 0.05492 0.05632 Eigenvalues --- 0.05670 0.05939 0.06430 0.06669 0.07054 Eigenvalues --- 0.07740 0.08215 0.08393 0.09319 0.12258 Eigenvalues --- 0.14660 0.15704 0.15888 0.15987 0.15995 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16024 Eigenvalues --- 0.16049 0.16068 0.16213 0.16761 0.17187 Eigenvalues --- 0.18000 0.19273 0.19873 0.21648 0.22116 Eigenvalues --- 0.22601 0.23025 0.23435 0.23776 0.24139 Eigenvalues --- 0.24212 0.24398 0.24762 0.24880 0.24992 Eigenvalues --- 0.25216 0.25266 0.26080 0.26304 0.27318 Eigenvalues --- 0.27745 0.28744 0.29821 0.30044 0.32189 Eigenvalues --- 0.32366 0.32986 0.33421 0.34162 0.34317 Eigenvalues --- 0.34491 0.34538 0.34629 0.34835 0.35291 Eigenvalues --- 0.35371 0.35390 0.35479 0.35545 0.35612 Eigenvalues --- 0.35676 0.35805 0.35935 0.36076 0.36407 Eigenvalues --- 0.36983 0.41489 0.41929 0.42149 0.42676 Eigenvalues --- 0.43269 0.44609 0.45086 0.45291 0.46003 Eigenvalues --- 0.46598 0.46830 0.47126 0.47341 0.47560 Eigenvalues --- 0.48071 0.48685 0.49051 0.50529 0.50949 Eigenvalues --- 0.52372 0.53247 0.54538 0.55532 0.58823 Eigenvalues --- 0.62894 0.64103 1.22250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.22225425D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12035106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 0.00000 0.00000 0.00000 0.00000 3.31968 R2 3.23348 -0.00000 0.00000 -0.00000 -0.00000 3.23348 R3 2.56593 0.00000 0.00000 0.00000 0.00000 2.56593 R4 2.53858 0.00000 0.00000 -0.00000 -0.00000 2.53858 R5 2.66688 0.00000 0.00000 0.00000 0.00000 2.66688 R6 1.84052 -0.00000 0.00000 -0.00000 -0.00000 1.84052 R7 2.57175 -0.00000 0.00000 0.00000 0.00000 2.57175 R8 2.73715 -0.00000 0.00000 -0.00000 -0.00000 2.73715 R9 2.54394 -0.00000 0.00000 -0.00000 -0.00000 2.54394 R10 2.45781 -0.00000 0.00000 -0.00000 -0.00000 2.45781 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50968 -0.00000 0.00000 -0.00000 -0.00000 2.50968 R13 2.50310 0.00000 0.00000 -0.00000 -0.00000 2.50310 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.20956 -0.00000 0.00000 -0.00000 -0.00000 2.20956 R16 2.94507 0.00000 0.00000 0.00000 0.00000 2.94507 R17 2.92150 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89039 -0.00000 0.00000 0.00000 0.00000 2.89039 R19 2.88150 0.00000 0.00000 0.00000 0.00000 2.88150 R20 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R21 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 R22 2.06709 -0.00000 0.00000 -0.00000 -0.00000 2.06709 R23 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R24 2.63601 -0.00000 0.00000 -0.00000 -0.00000 2.63601 R25 2.63915 -0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R28 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R29 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R30 2.62860 0.00000 0.00000 0.00000 0.00000 2.62860 R31 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R32 2.60152 -0.00000 0.00000 -0.00000 -0.00000 2.60152 R33 2.76657 -0.00000 0.00000 -0.00000 -0.00000 2.76657 R34 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04367 -0.00000 0.00000 0.00000 0.00000 2.04367 R39 2.04228 -0.00000 0.00000 -0.00000 -0.00000 2.04228 R40 2.65371 -0.00000 0.00000 -0.00000 -0.00000 2.65371 R41 2.65280 0.00000 0.00000 0.00000 0.00000 2.65280 R42 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R43 2.61438 0.00000 0.00000 -0.00000 -0.00000 2.61438 R44 2.05164 -0.00000 0.00000 -0.00000 -0.00000 2.05164 R45 2.61667 0.00000 0.00000 0.00000 0.00000 2.61667 R46 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R47 2.65437 0.00000 0.00000 0.00000 0.00000 2.65437 R48 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R49 2.65210 0.00000 0.00000 0.00000 0.00000 2.65210 R50 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R51 2.69064 0.00000 0.00000 0.00000 0.00000 2.69064 A1 1.55719 0.00000 0.00000 -0.00000 -0.00000 1.55719 A2 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A3 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A4 1.91172 0.00000 0.00000 0.00000 0.00000 1.91172 A5 2.26802 0.00000 0.00000 0.00000 0.00000 2.26802 A6 1.95172 -0.00000 0.00000 0.00000 0.00000 1.95172 A7 1.77971 -0.00000 0.00000 -0.00000 -0.00000 1.77971 A8 1.78497 0.00000 0.00000 0.00000 0.00000 1.78497 A9 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A10 1.89863 -0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A12 1.92271 -0.00000 0.00000 -0.00000 -0.00000 1.92271 A13 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A14 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93741 0.00000 0.00000 0.00000 0.00000 1.93742 A16 1.95733 -0.00000 0.00000 -0.00000 -0.00000 1.95733 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92930 -0.00000 0.00000 0.00000 0.00000 1.92930 A19 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A20 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A21 1.93298 -0.00000 0.00000 -0.00000 -0.00000 1.93298 A22 1.90041 0.00000 0.00000 -0.00000 -0.00000 1.90041 A23 1.87602 0.00000 0.00000 0.00000 0.00000 1.87602 A24 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A25 1.95711 0.00000 0.00000 0.00000 0.00000 1.95711 A26 1.89990 -0.00000 0.00000 0.00000 0.00000 1.89990 A27 2.14127 -0.00000 0.00000 -0.00000 -0.00000 2.14127 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 A30 1.92473 -0.00000 0.00000 -0.00000 -0.00000 1.92473 A31 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A32 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A33 1.89529 -0.00000 0.00000 -0.00000 -0.00000 1.89529 A34 1.89213 -0.00000 0.00000 -0.00000 -0.00000 1.89213 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98675 -0.00000 0.00000 -0.00000 -0.00000 1.98675 A37 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A38 2.18488 0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07747 -0.00000 0.00000 -0.00000 -0.00000 2.07747 A40 2.04504 0.00000 0.00000 0.00000 0.00000 2.04504 A41 2.16061 0.00000 0.00000 0.00000 0.00000 2.16061 A42 2.13348 -0.00000 0.00000 -0.00000 -0.00000 2.13348 A43 2.05583 0.00000 0.00000 0.00000 0.00000 2.05583 A44 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A45 2.00088 0.00000 0.00000 -0.00000 -0.00000 2.00088 A46 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A47 2.20121 0.00000 0.00000 0.00000 0.00000 2.20121 A48 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 A49 2.11316 0.00000 0.00000 -0.00000 -0.00000 2.11316 A50 2.12433 0.00000 0.00000 0.00000 0.00000 2.12433 A51 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A54 1.93187 -0.00000 0.00000 -0.00000 -0.00000 1.93187 A55 2.13611 0.00000 0.00000 0.00000 0.00000 2.13611 A56 2.21516 0.00000 0.00000 -0.00000 -0.00000 2.21516 A57 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A58 2.10462 0.00000 0.00000 0.00000 0.00000 2.10462 A59 2.25029 -0.00000 0.00000 -0.00000 -0.00000 2.25029 A60 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12202 -0.00000 0.00000 -0.00000 -0.00000 2.12202 A64 2.09124 -0.00000 0.00000 0.00000 0.00000 2.09124 A65 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A66 2.01624 -0.00000 0.00000 -0.00000 -0.00000 2.01624 A67 2.11527 0.00000 0.00000 0.00000 0.00000 2.11527 A68 2.15164 0.00000 0.00000 -0.00000 -0.00000 2.15164 A69 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A70 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A71 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A72 2.11069 0.00000 0.00000 -0.00000 -0.00000 2.11069 A73 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07247 A74 2.10002 -0.00000 0.00000 0.00000 0.00000 2.10002 A75 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A76 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A77 2.08951 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0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D121 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D122 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D123 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.969336D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755576 -1.464855 2.590329 2 9 0 -3.558749 -1.029030 1.726995 3 9 0 -6.952119 -0.992210 -1.506634 4 8 0 -0.809199 0.388078 -1.204971 5 7 0 -2.246222 1.997529 0.858424 6 7 0 1.598336 -1.026742 0.198298 7 7 0 -2.024846 2.787056 -0.227723 8 7 0 -3.926046 3.413372 0.842353 9 7 0 8.787178 0.604620 -1.729221 10 6 0 -1.522311 -0.149299 -0.112119 11 6 0 -0.843691 -1.505745 0.246130 12 6 0 -1.418486 0.829717 1.079868 13 6 0 -2.986494 -0.388299 -0.484279 14 6 0 -0.758306 -2.413766 -0.975878 15 6 0 0.514418 -1.315230 0.856704 16 6 0 -3.938907 -0.815348 0.441100 17 6 0 -3.442296 -0.174641 -1.786977 18 6 0 2.686256 -0.898610 1.033710 19 6 0 -5.272700 -1.025104 0.132717 20 6 0 -4.770224 -0.373123 -2.150414 21 6 0 -3.386298 2.376691 1.465641 22 6 0 2.412291 -1.099337 2.367822 23 6 0 -5.664277 -0.796203 -1.178532 24 6 0 3.994188 -0.576522 0.460229 25 6 0 -3.061311 3.616128 -0.181436 26 6 0 5.137385 -0.443291 1.264812 27 6 0 4.122970 -0.394200 -0.925711 28 6 0 6.367763 -0.140113 0.709615 29 6 0 5.349234 -0.090885 -1.492823 30 6 0 6.484964 0.038835 -0.678634 31 6 0 7.749041 0.349755 -1.255452 32 1 0 -1.485154 -1.973752 1.001760 33 1 0 -0.376944 1.148103 1.181586 34 1 0 -1.740454 0.372540 2.016446 35 1 0 -0.113623 -1.967407 -1.734286 36 1 0 -1.748816 -2.572399 -1.409966 37 1 0 -0.344514 -3.386254 -0.700313 38 1 0 -1.061171 1.326428 -1.272889 39 1 0 -2.720520 0.151441 -2.528266 40 1 0 -5.976264 -1.351921 0.888065 41 1 0 -5.112699 -0.205119 -3.164730 42 1 0 -3.766788 1.878331 2.346792 43 1 0 3.085523 -1.062349 3.212432 44 1 0 -3.184819 4.399618 -0.915853 45 1 0 5.066618 -0.578605 2.339703 46 1 0 3.241241 -0.494710 -1.549129 47 1 0 7.244445 -0.039995 1.340699 48 1 0 5.438419 0.047639 -2.565214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421389 0.000000 3 F 8.741685 4.687502 0.000000 4 O 4.504018 4.262000 6.303306 0.000000 5 N 4.898815 3.411334 6.056195 2.985460 0.000000 6 N 2.573713 5.378889 8.718845 3.125236 4.935849 7 N 5.809553 4.553712 6.340070 2.861453 1.360910 8 N 6.983559 4.544494 5.838151 4.801945 2.196970 9 N 9.351357 12.924247 15.821659 9.613125 11.418057 10 C 3.771297 2.881553 5.669037 1.411250 2.464725 11 C 2.838062 3.129179 6.375641 2.386094 3.822947 12 C 3.503298 2.907652 6.374206 2.405569 1.448437 13 C 4.961378 2.372287 4.139577 2.421317 2.836023 14 C 3.988747 4.131041 6.376977 2.811655 5.003807 15 C 1.756701 4.174926 7.838296 2.983910 4.312251 16 C 5.203769 1.357832 3.592269 3.735352 3.309322 17 C 6.200612 3.618224 3.614674 2.754739 3.625888 18 C 2.543859 6.284722 9.967967 4.345740 5.722559 19 C 6.524825 2.340805 2.347126 4.869223 4.338494 20 C 7.362132 4.114874 2.357624 4.142826 4.587340 21 C 5.759992 3.420085 5.735765 4.210486 1.346198 22 C 1.711086 6.005740 10.134843 5.035399 5.794015 23 C 7.474351 3.595768 1.343356 4.997500 4.861813 24 C 3.976816 7.671787 11.129374 5.174540 6.762175 25 C 6.933087 5.046488 6.175056 4.066933 2.089388 26 C 4.690505 8.728084 12.415246 6.492523 7.787196 27 C 4.984795 8.151605 11.106425 5.001623 7.033500 28 C 6.065367 10.018028 13.529859 7.446704 8.876509 29 C 6.297747 9.518377 12.334336 6.183733 8.220753 30 C 6.765581 10.382849 13.501993 7.321462 9.079242 31 C 8.184827 11.775490 14.764419 8.558474 10.348378 32 H 2.793456 2.391289 6.094520 3.302244 4.046090 33 H 3.177217 3.893746 7.418921 2.541679 2.078499 34 H 3.152067 2.313952 6.437087 3.353358 2.058496 35 H 4.439635 4.972918 6.911429 2.512431 5.195271 36 H 4.847782 3.936797 5.438814 3.112768 5.126134 37 H 3.966144 4.666866 7.074039 3.836168 5.918722 38 H 5.100615 4.559098 6.335139 0.973963 2.529272 39 H 6.394971 4.494817 4.500900 2.336719 3.886215 40 H 6.944648 2.579234 2.610797 5.840117 5.013273 41 H 8.315305 5.198324 2.598511 4.765780 5.408708 42 H 5.629207 2.979962 5.765000 4.856255 2.131095 43 H 2.444929 6.808376 11.091833 6.065149 6.582683 44 H 7.887463 6.049355 6.604043 4.671148 3.130345 45 H 4.408326 8.658824 12.625981 6.929964 7.893560 46 H 4.924919 7.566925 10.205582 4.159786 6.489978 47 H 6.759972 10.855248 14.510563 8.457237 9.718892 48 H 7.127151 10.026530 12.479075 6.403037 8.635802 6 7 8 9 10 6 N 0.000000 7 N 5.277689 0.000000 8 N 7.116756 2.269779 0.000000 9 N 7.619457 11.131819 13.271329 0.000000 10 C 3.256486 2.981289 4.402452 10.462743 0.000000 11 C 2.489021 4.477478 5.835590 10.055311 1.558465 12 C 3.650318 2.430770 3.608260 10.587598 1.545990 13 C 4.679123 3.327682 4.134660 11.880873 1.529529 14 C 2.975952 5.404851 6.877214 10.039644 2.541180 15 C 1.300616 4.944957 6.486725 8.877578 2.538953 16 C 5.546593 4.133796 4.247733 12.987680 2.567023 17 C 5.484101 3.634844 4.474509 12.254412 2.547967 18 C 1.377643 6.113086 7.896350 6.864018 4.425655 19 C 6.871349 5.021060 4.692241 14.275959 3.859067 20 C 6.819254 4.606580 4.899677 13.599137 3.841052 21 C 6.167340 2.211206 1.324584 12.709874 3.513459 22 C 2.318324 6.444307 7.928816 7.767137 4.746975 23 C 7.395563 5.195117 4.982564 14.529629 4.325691 24 C 2.451818 6.929336 8.876676 5.400143 5.562541 25 C 6.588835 1.328067 1.355368 12.322805 4.068386 26 C 3.742023 7.997522 9.858910 4.835633 6.806903 27 C 2.835010 6.957243 9.078013 4.837159 5.708862 28 C 4.878011 8.937718 10.890702 3.515127 7.932755 29 C 4.219591 8.016238 10.186446 3.515548 7.009128 30 C 5.077755 8.953932 11.049436 2.593075 8.029494 31 C 6.468331 10.125489 12.251294 1.169248 9.354904 32 H 3.324198 4.946534 5.916458 10.937416 2.137929 33 H 3.098150 2.718069 4.224056 9.630645 2.160738 34 H 4.051071 3.308635 3.924534 11.176535 2.202429 35 H 2.747824 5.341107 7.080001 9.264967 2.814488 36 H 4.022313 5.495239 6.755940 11.009203 2.758102 37 H 3.185823 6.415342 7.838501 10.018660 3.494432 38 H 3.843797 2.038254 4.127602 9.885304 1.933340 39 H 5.241639 3.566922 4.842991 11.544305 2.713653 40 H 7.612890 5.830079 5.187822 15.120763 4.720632 41 H 7.551359 5.207107 5.527960 13.997249 4.713008 42 H 6.468387 3.238560 2.155238 13.260403 3.898103 43 H 3.361249 7.264190 8.649361 7.727069 5.754862 44 H 7.318831 2.102241 2.147881 12.585400 4.909437 45 H 4.100661 8.258826 9.952183 5.639037 7.043416 46 H 2.456765 6.344113 8.506603 5.656711 4.987558 47 H 5.844425 9.816921 11.702734 3.495706 8.886993 48 H 4.851549 8.286652 10.518217 3.496184 7.382968 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527601 0.000000 14 C 1.524827 3.896423 3.051067 0.000000 15 C 1.501185 2.895983 3.861842 2.486959 0.000000 16 C 3.177267 3.076814 1.394915 3.831317 4.500523 17 C 3.557824 3.650115 1.396577 3.588225 4.893422 18 C 3.667344 4.454004 5.894472 4.266046 2.218509 19 C 4.456456 4.380916 2.452130 4.851506 5.839441 20 C 4.737501 4.807878 2.440887 4.651800 6.152867 21 C 4.798475 2.532633 3.406934 5.984633 5.405245 22 C 3.907449 4.478273 6.147108 4.791737 2.435571 23 C 5.076531 5.076488 2.796228 5.169732 6.525937 24 C 4.930959 5.626588 7.046804 5.293776 3.579340 25 C 5.597699 3.471865 4.016559 6.503429 6.179148 26 C 6.159528 6.680883 8.310221 6.607771 4.722145 27 C 5.222687 6.018975 7.123158 5.282804 4.128795 28 C 7.354239 7.855147 9.433404 7.667546 5.971950 29 C 6.586205 7.298512 8.401784 6.554773 5.513142 30 C 7.546528 8.135253 9.483076 7.653010 6.311748 31 C 8.918109 9.472467 10.788473 8.949311 7.718364 32 H 1.096122 2.805350 2.641212 2.152434 2.110209 33 H 2.852339 1.093858 3.456210 4.181746 2.639713 34 H 2.732427 1.090804 2.895707 4.205012 3.045984 35 H 2.160596 4.176844 3.508488 1.090887 2.744631 36 H 2.167869 4.228804 2.675638 1.093027 3.441003 37 H 2.163618 4.700731 4.001807 1.092196 2.729690 38 H 3.221167 2.431020 2.696120 3.764172 3.741123 39 H 3.737114 3.895379 2.130714 3.583361 4.906523 40 H 5.174848 5.056647 3.427918 5.641709 6.490862 41 H 5.616941 5.721426 3.426240 5.350695 7.004908 42 H 4.940572 2.866917 3.709641 6.205900 5.545081 43 H 4.943103 5.330464 7.140687 5.843226 3.496281 44 H 6.457894 4.455000 4.811418 7.232826 7.034615 45 H 6.338326 6.754786 8.536024 6.949146 4.844009 46 H 4.575130 5.511695 6.319012 4.473005 3.727848 47 H 8.292433 8.710385 10.398269 8.662872 6.866858 48 H 7.055605 7.804833 8.689045 6.854481 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652134 6.785245 0.000000 19 C 1.384956 2.785479 8.010790 0.000000 20 C 2.757281 1.390997 8.124892 2.426983 0.000000 21 C 3.397672 4.134242 6.913036 4.111862 4.748957 22 C 6.643088 7.238343 1.376664 8.003767 8.516476 23 C 2.366533 2.386157 8.639207 1.387481 1.386680 24 C 7.936711 7.778993 1.464004 9.283517 9.147226 25 C 4.560230 4.134349 7.409046 5.150725 4.765646 26 C 9.121184 9.110243 2.503749 10.487613 10.479953 27 C 8.187759 7.617298 2.481513 9.476124 8.977151 28 C 10.332255 10.122817 3.772778 11.688302 11.501687 29 C 9.514959 8.796848 3.758622 10.786131 10.144728 30 C 10.518579 9.991220 4.270961 11.833550 11.358481 31 C 11.867766 11.216217 5.694776 13.167497 12.572013 32 H 2.770766 3.852825 4.307854 4.000085 4.825961 33 H 4.134130 4.467482 3.687017 5.458148 5.719900 34 H 2.953978 4.202583 4.709284 4.240119 5.205598 35 H 4.548883 3.781117 4.079638 5.566840 4.939517 36 H 3.363060 2.959603 5.333197 4.146293 3.809722 37 H 4.564213 4.592553 4.287280 5.527746 5.546950 38 H 3.975716 2.861337 4.930963 5.024182 4.173199 39 H 3.352056 1.084803 6.559230 3.870233 2.149238 40 H 2.153721 3.868182 8.675595 1.082757 3.412467 41 H 3.840857 2.165498 8.884342 3.401637 1.083675 42 H 3.304117 4.626882 7.146843 3.949663 5.128430 43 H 7.555389 8.270099 2.221048 8.907633 9.536661 44 H 5.441125 4.663583 8.145031 5.906468 5.178486 45 H 9.206531 9.465426 2.733888 10.581665 10.815120 46 H 7.457770 6.695422 2.672490 8.694660 8.034917 47 H 11.246235 11.135840 4.648500 12.613825 12.516034 48 H 9.885186 8.917520 4.628395 11.097643 10.225727 21 22 23 24 25 21 C 0.000000 22 C 6.820582 0.000000 23 C 4.716789 8.826067 0.000000 24 C 8.012732 2.532715 9.798966 0.000000 25 C 2.086788 7.661243 5.219032 8.232260 0.000000 26 C 8.980301 3.012170 11.080180 1.404281 9.262243 27 C 8.353772 3.777698 9.798762 1.403800 8.261391 28 C 10.101860 4.394943 12.196948 2.426213 10.188757 29 C 9.547300 4.954512 11.040546 2.426192 9.284339 30 C 10.368475 5.211813 12.188160 2.807069 10.206644 31 C 11.640816 6.611270 13.462401 4.230895 11.344004 32 H 4.770314 4.221469 4.858536 5.680554 5.927140 33 H 3.262870 3.773325 6.107894 4.754101 3.892917 34 H 2.651190 4.419862 5.193288 6.017362 4.134756 35 H 6.310398 4.895005 5.700029 4.860511 6.502005 36 H 5.953483 5.810026 4.305725 6.361073 6.444361 37 H 6.866974 4.716292 5.936070 5.297715 7.528849 38 H 3.742835 5.586059 5.069817 5.672880 3.230256 39 H 4.620205 7.202907 3.374242 7.385684 4.198548 40 H 4.576469 8.521816 2.162633 10.009705 5.858523 41 H 5.575531 9.382656 2.144435 9.808856 5.264045 42 H 1.081463 6.859152 4.814718 8.355727 3.147947 43 H 7.534105 1.080729 9.793386 2.938762 8.437420 44 H 3.131189 8.505803 5.763096 8.842721 1.080963 45 H 8.997196 2.705070 11.295018 2.163916 9.487632 46 H 7.826752 4.049103 8.918323 2.147357 7.647989 47 H 10.902691 5.052416 13.173970 3.409877 11.040505 48 H 9.977369 5.899818 11.220731 3.410086 9.521655 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427048 0.000000 30 C 2.413586 2.414038 1.404632 1.403430 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423827 32 H 6.802171 6.136871 8.069442 7.515117 8.390292 33 H 5.739973 5.202752 6.882829 6.440238 7.195601 34 H 6.966721 6.604841 8.228840 7.924229 8.662119 35 H 6.236234 4.591024 7.163800 5.781215 6.977160 36 H 7.688128 6.281475 8.734272 7.519780 8.668825 37 H 6.524873 5.381599 7.588149 6.626182 7.640254 38 H 6.927766 5.473245 7.827524 6.568899 7.678228 39 H 8.745732 7.049771 9.652242 8.139520 9.390141 40 H 11.157094 10.305414 12.404650 11.641552 12.636097 41 H 11.168787 9.505080 12.116757 10.595299 11.863641 42 H 9.265253 8.838663 10.462485 10.085748 10.845984 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872596 8.739827 10.700614 9.660619 10.610250 45 H 1.085683 3.404027 2.131301 3.873758 3.391651 46 H 3.393564 1.084527 3.873345 2.147063 3.400613 47 H 2.146651 3.873717 1.084833 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785911 0.000000 33 H 8.521042 3.317596 0.000000 34 H 10.037747 2.569018 1.776977 0.000000 35 H 8.210969 3.060569 4.275283 4.710618 0.000000 36 H 9.938418 2.498864 4.737120 4.518079 1.773430 37 H 8.931494 2.488628 4.909479 4.843342 1.770745 38 H 8.864200 4.030506 2.554293 3.491569 3.458335 39 H 10.548511 4.301588 4.499853 4.654441 3.451931 40 H 13.995513 4.535381 6.139109 4.710531 6.451830 41 H 13.014515 5.800586 6.568794 6.208891 5.490227 42 H 12.162526 4.674774 3.658139 2.546088 6.692571 43 H 6.610932 5.158373 4.582479 5.174876 5.960175 44 H 11.664734 6.869204 4.780770 5.186707 7.116255 45 H 4.580654 6.830976 5.827102 6.880799 6.735062 46 H 4.595610 5.570764 4.821504 6.187305 3.668547 47 H 2.673298 8.947636 7.715081 9.019714 8.204366 48 H 2.673148 8.046440 7.004854 8.522523 5.964564 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961375 4.801125 0.000000 39 H 3.100662 4.637035 2.389561 0.000000 40 H 4.964054 6.195003 6.000118 4.952906 0.000000 41 H 4.472015 6.239275 4.726476 2.500949 4.299540 42 H 6.163963 6.979445 4.552697 5.276648 4.176626 43 H 6.856942 5.698707 6.558920 8.254637 9.359622 44 H 7.135494 8.290572 3.752580 4.567544 6.642778 45 H 8.030279 6.812117 7.364086 9.212470 11.164700 46 H 5.407109 4.683925 4.680128 6.076085 9.572728 47 H 9.739506 8.541398 8.813695 10.691402 13.293352 48 H 7.736637 6.979384 6.749080 8.159683 12.007452 41 42 43 44 45 41 H 0.000000 42 H 6.043933 0.000000 43 H 10.421799 7.506737 0.000000 44 H 5.475197 4.164185 9.284019 0.000000 45 H 11.578289 9.168732 2.218197 10.171901 0.000000 46 H 8.513657 8.361937 4.797804 8.102452 4.296749 47 H 13.153904 11.222275 4.673888 11.557325 2.455818 48 H 10.571159 10.593162 6.336354 9.798997 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480758 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935728 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6126828460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2768. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3360 2957. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 2 cycles NFock= 2 Conv=0.55D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000735 -0.000004520 -0.000002119 2 9 -0.000000468 -0.000003186 -0.000002600 3 9 0.000000530 0.000002332 -0.000003462 4 8 0.000000327 0.000001967 0.000000649 5 7 -0.000000165 -0.000001555 0.000002944 6 7 0.000000029 -0.000000294 -0.000001116 7 7 -0.000000161 0.000000275 0.000004544 8 7 -0.000000433 -0.000001549 0.000005072 9 7 0.000000364 0.000003329 0.000003761 10 6 0.000000090 0.000000127 -0.000000461 11 6 -0.000000001 -0.000000527 -0.000002686 12 6 -0.000000335 -0.000001961 0.000001279 13 6 0.000000245 0.000000673 -0.000001246 14 6 0.000000375 0.000001650 -0.000004224 15 6 -0.000000154 -0.000001541 -0.000001941 16 6 -0.000000247 -0.000001037 -0.000002211 17 6 0.000000439 0.000002978 -0.000001197 18 6 -0.000000305 -0.000001715 -0.000000724 19 6 0.000000010 -0.000000461 -0.000003137 20 6 0.000000507 0.000003511 -0.000001762 21 6 -0.000000613 -0.000002778 0.000003418 22 6 -0.000000618 -0.000004113 -0.000001048 23 6 0.000000347 0.000001794 -0.000002739 24 6 -0.000000148 -0.000000687 0.000000328 25 6 -0.000000017 0.000000067 0.000005711 26 6 -0.000000387 -0.000002055 0.000000878 27 6 0.000000260 0.000001742 0.000000688 28 6 -0.000000193 -0.000001030 0.000001829 29 6 0.000000345 0.000002783 0.000001503 30 6 0.000000039 0.000001387 0.000002114 31 6 0.000000611 0.000002527 0.000002871 32 1 -0.000000223 -0.000001849 -0.000003666 33 1 -0.000000377 -0.000002133 0.000002116 34 1 -0.000000600 -0.000003648 0.000000389 35 1 0.000000557 0.000002999 -0.000003270 36 1 0.000000458 0.000002363 -0.000004794 37 1 0.000000317 0.000001178 -0.000005812 38 1 0.000000260 0.000002156 0.000002259 39 1 0.000000731 0.000004293 -0.000000312 40 1 -0.000000186 -0.000001825 -0.000003847 41 1 0.000000905 0.000005297 -0.000001571 42 1 -0.000000766 -0.000004330 0.000002483 43 1 -0.000000850 -0.000005542 -0.000000761 44 1 0.000000060 0.000001443 0.000007023 45 1 -0.000000639 -0.000003930 0.000000617 46 1 0.000000448 0.000002806 0.000000252 47 1 -0.000000354 -0.000002087 0.000002169 48 1 0.000000721 0.000004675 0.000001810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007023 RMS 0.000002262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000031 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 37 Trust test= 0.00D+00 RLast= 8.28D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00112 0.00208 0.00289 0.00397 0.00496 Eigenvalues --- 0.00566 0.00977 0.01320 0.01445 0.01515 Eigenvalues --- 0.01532 0.01802 0.01886 0.02030 0.02043 Eigenvalues --- 0.02115 0.02123 0.02133 0.02155 0.02171 Eigenvalues --- 0.02175 0.02198 0.02207 0.02213 0.02232 Eigenvalues --- 0.02240 0.02258 0.02265 0.02275 0.02367 Eigenvalues --- 0.02375 0.02459 0.02838 0.03754 0.03878 Eigenvalues --- 0.04796 0.05030 0.05186 0.05493 0.05632 Eigenvalues --- 0.05670 0.05941 0.06432 0.06670 0.07054 Eigenvalues --- 0.07744 0.08210 0.08398 0.09320 0.12260 Eigenvalues --- 0.14661 0.15701 0.15887 0.15987 0.15995 Eigenvalues --- 0.16000 0.16004 0.16006 0.16007 0.16025 Eigenvalues --- 0.16050 0.16069 0.16213 0.16765 0.17172 Eigenvalues --- 0.17995 0.19271 0.19860 0.21656 0.22114 Eigenvalues --- 0.22604 0.23026 0.23435 0.23788 0.24141 Eigenvalues --- 0.24207 0.24413 0.24759 0.24880 0.24993 Eigenvalues --- 0.25216 0.25269 0.26081 0.26325 0.27319 Eigenvalues --- 0.27725 0.28757 0.29835 0.30046 0.32153 Eigenvalues --- 0.32370 0.32974 0.33427 0.34164 0.34318 Eigenvalues --- 0.34492 0.34536 0.34620 0.34832 0.35293 Eigenvalues --- 0.35371 0.35393 0.35483 0.35547 0.35613 Eigenvalues --- 0.35674 0.35807 0.35935 0.36083 0.36420 Eigenvalues --- 0.36997 0.41490 0.41997 0.42099 0.42690 Eigenvalues --- 0.43239 0.44695 0.45090 0.45287 0.46021 Eigenvalues --- 0.46595 0.46830 0.47123 0.47350 0.47590 Eigenvalues --- 0.48076 0.48701 0.49051 0.50509 0.50980 Eigenvalues --- 0.52368 0.53262 0.54579 0.55563 0.58837 Eigenvalues --- 0.62894 0.64114 1.22262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.62151368D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11645126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 0.00000 0.00000 -0.00000 -0.00000 3.31968 R2 3.23348 0.00000 0.00000 0.00000 0.00000 3.23348 R3 2.56593 -0.00000 0.00000 -0.00000 -0.00000 2.56593 R4 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R5 2.66688 -0.00000 0.00000 -0.00000 -0.00000 2.66688 R6 1.84052 0.00000 0.00000 0.00000 0.00000 1.84052 R7 2.57175 -0.00000 0.00000 -0.00000 -0.00000 2.57175 R8 2.73715 0.00000 0.00000 0.00000 0.00000 2.73715 R9 2.54394 0.00000 0.00000 0.00000 0.00000 2.54394 R10 2.45781 0.00000 0.00000 0.00000 0.00000 2.45781 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50968 -0.00000 0.00000 -0.00000 -0.00000 2.50968 R13 2.50310 0.00000 0.00000 0.00000 0.00000 2.50310 R14 2.56127 0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.20956 -0.00000 0.00000 -0.00000 -0.00000 2.20956 R16 2.94507 -0.00000 0.00000 -0.00000 -0.00000 2.94507 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92150 R18 2.89039 0.00000 0.00000 0.00000 0.00000 2.89039 R19 2.88150 -0.00000 0.00000 -0.00000 -0.00000 2.88150 R20 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R21 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 R22 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 R23 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R24 2.63601 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R28 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R29 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R30 2.62860 0.00000 0.00000 0.00000 0.00000 2.62860 R31 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R32 2.60152 0.00000 0.00000 0.00000 0.00000 2.60152 R33 2.76657 -0.00000 0.00000 -0.00000 -0.00000 2.76657 R34 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R39 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R40 2.65371 0.00000 0.00000 0.00000 0.00000 2.65371 R41 2.65280 0.00000 0.00000 -0.00000 -0.00000 2.65280 R42 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R43 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R44 2.05164 0.00000 0.00000 0.00000 0.00000 2.05164 R45 2.61667 0.00000 0.00000 0.00000 0.00000 2.61667 R46 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R47 2.65437 0.00000 0.00000 0.00000 0.00000 2.65437 R48 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R49 2.65210 0.00000 0.00000 0.00000 0.00000 2.65210 R50 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R51 2.69064 0.00000 0.00000 0.00000 0.00000 2.69064 A1 1.55719 -0.00000 0.00000 -0.00000 -0.00000 1.55719 A2 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A3 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A4 1.91172 -0.00000 0.00000 -0.00000 -0.00000 1.91172 A5 2.26802 -0.00000 0.00000 -0.00000 -0.00000 2.26802 A6 1.95172 -0.00000 0.00000 -0.00000 -0.00000 1.95172 A7 1.77971 0.00000 0.00000 0.00000 0.00000 1.77971 A8 1.78497 -0.00000 0.00000 -0.00000 -0.00000 1.78497 A9 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A12 1.92271 0.00000 0.00000 0.00000 0.00000 1.92271 A13 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A14 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93741 A16 1.95733 0.00000 0.00000 -0.00000 -0.00000 1.95733 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92930 0.00000 0.00000 -0.00000 -0.00000 1.92930 A19 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A20 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A21 1.93298 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.270541D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755577 -1.464854 2.590330 2 9 0 -3.558752 -1.029028 1.726996 3 9 0 -6.952117 -0.992210 -1.506638 4 8 0 -0.809198 0.388078 -1.204968 5 7 0 -2.246223 1.997529 0.858426 6 7 0 1.598336 -1.026741 0.198299 7 7 0 -2.024845 2.787057 -0.227720 8 7 0 -3.926048 3.413371 0.842353 9 7 0 8.787178 0.604620 -1.729224 10 6 0 -1.522311 -0.149299 -0.112117 11 6 0 -0.843690 -1.505745 0.246132 12 6 0 -1.418487 0.829717 1.079870 13 6 0 -2.986494 -0.388299 -0.484279 14 6 0 -0.758307 -2.413766 -0.975876 15 6 0 0.514419 -1.315230 0.856706 16 6 0 -3.938907 -0.815347 0.441100 17 6 0 -3.442294 -0.174642 -1.786978 18 6 0 2.686256 -0.898610 1.033710 19 6 0 -5.272700 -1.025104 0.132714 20 6 0 -4.770221 -0.373124 -2.150416 21 6 0 -3.386300 2.376690 1.465641 22 6 0 2.412292 -1.099338 2.367822 23 6 0 -5.664276 -0.796203 -1.178535 24 6 0 3.994188 -0.576522 0.460229 25 6 0 -3.061311 3.616129 -0.181434 26 6 0 5.137386 -0.443291 1.264811 27 6 0 4.122970 -0.394201 -0.925711 28 6 0 6.367764 -0.140112 0.709613 29 6 0 5.349233 -0.090885 -1.492824 30 6 0 6.484963 0.038835 -0.678636 31 6 0 7.749041 0.349755 -1.255455 32 1 0 -1.485153 -1.973752 1.001763 33 1 0 -0.376945 1.148103 1.181589 34 1 0 -1.740456 0.372540 2.016448 35 1 0 -0.113623 -1.967407 -1.734284 36 1 0 -1.748817 -2.572398 -1.409964 37 1 0 -0.344515 -3.386254 -0.700311 38 1 0 -1.061171 1.326427 -1.272887 39 1 0 -2.720517 0.151440 -2.528265 40 1 0 -5.976266 -1.351920 0.888061 41 1 0 -5.112695 -0.205120 -3.164733 42 1 0 -3.766792 1.878329 2.346790 43 1 0 3.085525 -1.062349 3.212432 44 1 0 -3.184818 4.399620 -0.915851 45 1 0 5.066619 -0.578604 2.339702 46 1 0 3.241240 -0.494710 -1.549129 47 1 0 7.244446 -0.039995 1.340696 48 1 0 5.438418 0.047639 -2.565215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421394 0.000000 3 F 8.741687 4.687502 0.000000 4 O 4.504016 4.262001 6.303305 0.000000 5 N 4.898816 3.411333 6.056195 2.985460 0.000000 6 N 2.573713 5.378891 8.718845 3.125234 4.935850 7 N 5.809553 4.553712 6.340071 2.861454 1.360910 8 N 6.983561 4.544493 5.838151 4.801946 2.196970 9 N 9.351357 12.924250 15.821656 9.613124 11.418059 10 C 3.771297 2.881554 5.669037 1.411250 2.464725 11 C 2.838062 3.129181 6.375641 2.386094 3.822947 12 C 3.503299 2.907652 6.374206 2.405569 1.448437 13 C 4.961379 2.372287 4.139577 2.421316 2.836024 14 C 3.988747 4.131042 6.376976 2.811655 5.003807 15 C 1.756701 4.174929 7.838296 2.983909 4.312252 16 C 5.203771 1.357832 3.592269 3.735352 3.309322 17 C 6.200612 3.618224 3.614674 2.754738 3.625889 18 C 2.543859 6.284726 9.967967 4.345738 5.722560 19 C 6.524828 2.340805 2.347126 4.869223 4.338494 20 C 7.362133 4.114875 2.357623 4.142826 4.587340 21 C 5.759994 3.420082 5.735763 4.210485 1.346198 22 C 1.711087 6.005744 10.134845 5.035398 5.794017 23 C 7.474353 3.595768 1.343356 4.997499 4.861813 24 C 3.976816 7.671790 11.129373 5.174538 6.762176 25 C 6.933087 5.046487 6.175057 4.066934 2.089388 26 C 4.690505 8.728087 12.415246 6.492522 7.787197 27 C 4.984795 8.151607 11.106423 5.001621 7.033501 28 C 6.065367 10.018031 13.529858 7.446703 8.876510 29 C 6.297747 9.518379 12.334334 6.183731 8.220754 30 C 6.765581 10.382851 13.501991 7.321460 9.079243 31 C 8.184828 11.775492 14.764417 8.558473 10.348379 32 H 2.793456 2.391292 6.094521 3.302244 4.046090 33 H 3.177216 3.893746 7.418921 2.541679 2.078499 34 H 3.152069 2.313952 6.437087 3.353358 2.058496 35 H 4.439634 4.972919 6.911427 2.512430 5.195271 36 H 4.847783 3.936797 5.438812 3.112768 5.126133 37 H 3.966144 4.666867 7.074038 3.836168 5.918722 38 H 5.100614 4.559098 6.335137 0.973963 2.529272 39 H 6.394971 4.494818 4.500900 2.336719 3.886216 40 H 6.944651 2.579233 2.610797 5.840116 5.013273 41 H 8.315305 5.198324 2.598511 4.765780 5.408709 42 H 5.629210 2.979958 5.764998 4.856254 2.131095 43 H 2.444929 6.808380 11.091835 6.065148 6.582685 44 H 7.887463 6.049354 6.604045 4.671149 3.130345 45 H 4.408326 8.658828 12.625982 6.929962 7.893561 46 H 4.924919 7.566927 10.205579 4.159785 6.489979 47 H 6.759973 10.855252 14.510563 8.457235 9.718894 48 H 7.127151 10.026532 12.479071 6.403036 8.635803 6 7 8 9 10 6 N 0.000000 7 N 5.277689 0.000000 8 N 7.116757 2.269779 0.000000 9 N 7.619457 11.131819 13.271330 0.000000 10 C 3.256486 2.981290 4.402452 10.462742 0.000000 11 C 2.489021 4.477478 5.835590 10.055312 1.558465 12 C 3.650319 2.430770 3.608261 10.587600 1.545990 13 C 4.679122 3.327684 4.134660 11.880872 1.529529 14 C 2.975952 5.404852 6.877214 10.039644 2.541180 15 C 1.300616 4.944957 6.486726 8.877578 2.538952 16 C 5.546594 4.133796 4.247732 12.987681 2.567023 17 C 5.484099 3.634846 4.474510 12.254409 2.547967 18 C 1.377643 6.113087 7.896351 6.864019 4.425655 19 C 6.871350 5.021060 4.692240 14.275958 3.859067 20 C 6.819252 4.606581 4.899678 13.599134 3.841052 21 C 6.167341 2.211206 1.324584 12.709876 3.513459 22 C 2.318324 6.444308 7.928818 7.767138 4.746975 23 C 7.395563 5.195118 4.982564 14.529627 4.325691 24 C 2.451818 6.929336 8.876677 5.400144 5.562540 25 C 6.588835 1.328067 1.355368 12.322805 4.068386 26 C 3.742023 7.997522 9.858912 4.835633 6.806902 27 C 2.835010 6.957243 9.078014 4.837160 5.708862 28 C 4.878011 8.937718 10.890704 3.515127 7.932755 29 C 4.219591 8.016238 10.186447 3.515548 7.009128 30 C 5.077755 8.953932 11.049437 2.593075 8.029494 31 C 6.468331 10.125489 12.251295 1.169248 9.354904 32 H 3.324198 4.946534 5.916458 10.937416 2.137929 33 H 3.098152 2.718069 4.224056 9.630647 2.160738 34 H 4.051073 3.308635 3.924534 11.176538 2.202429 35 H 2.747823 5.341108 7.080001 9.264967 2.814488 36 H 4.022312 5.495240 6.755939 11.009203 2.758102 37 H 3.185823 6.415343 7.838501 10.018660 3.494432 38 H 3.843796 2.038254 4.127601 9.885303 1.933340 39 H 5.241636 3.566924 4.842992 11.544300 2.713653 40 H 7.612891 5.830080 5.187821 15.120764 4.720633 41 H 7.551357 5.207109 5.527961 13.997244 4.713008 42 H 6.468388 3.238560 2.155238 13.260407 3.898101 43 H 3.361249 7.264190 8.649364 7.727069 5.754862 44 H 7.318831 2.102241 2.147881 12.585399 4.909438 45 H 4.100661 8.258826 9.952185 5.639037 7.043416 46 H 2.456765 6.344114 8.506604 5.656711 4.987557 47 H 5.844425 9.816920 11.702736 3.495706 8.886993 48 H 4.851549 8.286652 10.518217 3.496184 7.382968 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527602 0.000000 14 C 1.524827 3.896423 3.051066 0.000000 15 C 1.501185 2.895984 3.861843 2.486959 0.000000 16 C 3.177268 3.076814 1.394915 3.831316 4.500525 17 C 3.557823 3.650116 1.396577 3.588224 4.893422 18 C 3.667344 4.454005 5.894472 4.266046 2.218509 19 C 4.456457 4.380916 2.452130 4.851506 5.839442 20 C 4.737501 4.807879 2.440887 4.651798 6.152866 21 C 4.798475 2.532633 3.406933 5.984632 5.405246 22 C 3.907449 4.478275 6.147109 4.791736 2.435571 23 C 5.076531 5.076488 2.796228 5.169730 6.525937 24 C 4.930959 5.626590 7.046803 5.293776 3.579340 25 C 5.597699 3.471865 4.016560 6.503429 6.179148 26 C 6.159528 6.680885 8.310220 6.607771 4.722145 27 C 5.222687 6.018976 7.123157 5.282804 4.128795 28 C 7.354239 7.855149 9.433404 7.667545 5.971950 29 C 6.586205 7.298513 8.401783 6.554773 5.513142 30 C 7.546528 8.135254 9.483075 7.653010 6.311748 31 C 8.918109 9.472469 10.788472 8.949311 7.718365 32 H 1.096122 2.805350 2.641213 2.152434 2.110209 33 H 2.852339 1.093858 3.456210 4.181746 2.639713 34 H 2.732428 1.090804 2.895708 4.205012 3.045986 35 H 2.160596 4.176845 3.508487 1.090887 2.744631 36 H 2.167869 4.228804 2.675636 1.093027 3.441003 37 H 2.163618 4.700731 4.001806 1.092196 2.729690 38 H 3.221166 2.431020 2.696119 3.764172 3.741123 39 H 3.737113 3.895379 2.130714 3.583359 4.906522 40 H 5.174849 5.056647 3.427918 5.641709 6.490864 41 H 5.616941 5.721426 3.426240 5.350693 7.004907 42 H 4.940571 2.866917 3.709639 6.205898 5.545082 43 H 4.943103 5.330465 7.140688 5.843226 3.496281 44 H 6.457895 4.455000 4.811419 7.232827 7.034615 45 H 6.338326 6.754787 8.536024 6.949146 4.844009 46 H 4.575130 5.511697 6.319011 4.473004 3.727848 47 H 8.292433 8.710387 10.398268 8.662872 6.866858 48 H 7.055605 7.804834 8.689043 6.854481 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652136 6.785244 0.000000 19 C 1.384956 2.785479 8.010792 0.000000 20 C 2.757281 1.390997 8.124891 2.426983 0.000000 21 C 3.397670 4.134242 6.913038 4.111861 4.748956 22 C 6.643090 7.238342 1.376664 8.003770 8.516476 23 C 2.366533 2.386157 8.639207 1.387480 1.386680 24 C 7.936712 7.778991 1.464004 9.283518 9.147224 25 C 4.560230 4.134351 7.409046 5.150725 4.765648 26 C 9.121185 9.110241 2.503749 10.487614 10.479951 27 C 8.187759 7.617296 2.481513 9.476124 8.977148 28 C 10.332256 10.122815 3.772778 11.688303 11.501685 29 C 9.514960 8.796845 3.758622 10.786130 10.144724 30 C 10.518580 9.991217 4.270961 11.833550 11.358478 31 C 11.867767 11.216215 5.694776 13.167497 12.572010 32 H 2.770768 3.852826 4.307854 4.000086 4.825962 33 H 4.134130 4.467483 3.687018 5.458148 5.719900 34 H 2.953978 4.202584 4.709286 4.240119 5.205598 35 H 4.548883 3.781115 4.079638 5.566839 4.939515 36 H 3.363059 2.959601 5.333196 4.146291 3.809719 37 H 4.564212 4.592551 4.287281 5.527745 5.546948 38 H 3.975716 2.861336 4.930962 5.024181 4.173199 39 H 3.352056 1.084803 6.559227 3.870233 2.149238 40 H 2.153721 3.868182 8.675597 1.082757 3.412467 41 H 3.840857 2.165498 8.884340 3.401637 1.083675 42 H 3.304114 4.626881 7.146845 3.949660 5.128428 43 H 7.555392 8.270099 2.221048 8.907636 9.536662 44 H 5.441126 4.663585 8.145031 5.906469 5.178488 45 H 9.206533 9.465425 2.733888 10.581667 10.815119 46 H 7.457770 6.695419 2.672490 8.694659 8.034914 47 H 11.246237 11.135838 4.648500 12.613826 12.516033 48 H 9.885186 8.917516 4.628395 11.097642 10.225723 21 22 23 24 25 21 C 0.000000 22 C 6.820584 0.000000 23 C 4.716788 8.826069 0.000000 24 C 8.012734 2.532715 9.798965 0.000000 25 C 2.086788 7.661244 5.219033 8.232260 0.000000 26 C 8.980303 3.012170 11.080179 1.404281 9.262243 27 C 8.353773 3.777698 9.798760 1.403800 8.261391 28 C 10.101863 4.394943 12.196947 2.426213 10.188756 29 C 9.547302 4.954512 11.040544 2.426192 9.284338 30 C 10.368478 5.211813 12.188158 2.807069 10.206644 31 C 11.640818 6.611270 13.462399 4.230896 11.344004 32 H 4.770313 4.221469 4.858537 5.680554 5.927140 33 H 3.262871 3.773325 6.107894 4.754103 3.892917 34 H 2.651190 4.419865 5.193288 6.017365 4.134756 35 H 6.310397 4.895005 5.700028 4.860510 6.502005 36 H 5.953480 5.810026 4.305722 6.361073 6.444361 37 H 6.866973 4.716292 5.936069 5.297715 7.528849 38 H 3.742834 5.586058 5.069816 5.672879 3.230257 39 H 4.620205 7.202905 3.374242 7.385681 4.198550 40 H 4.576467 8.521819 2.162633 10.009707 5.858523 41 H 5.575531 9.382656 2.144435 9.808853 5.264047 42 H 1.081463 6.859156 4.814715 8.355729 3.147947 43 H 7.534108 1.080729 9.793387 2.938762 8.437421 44 H 3.131189 8.505803 5.763097 8.842720 1.080963 45 H 8.997199 2.705070 11.295018 2.163916 9.487632 46 H 7.826753 4.049103 8.918321 2.147357 7.647989 47 H 10.902694 5.052416 13.173970 3.409877 11.040505 48 H 9.977371 5.899818 11.220729 3.410086 9.521655 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427048 0.000000 30 C 2.413586 2.414038 1.404633 1.403430 0.000000 31 C 3.715024 3.716261 2.451406 2.451446 1.423827 32 H 6.802171 6.136871 8.069442 7.515117 8.390292 33 H 5.739975 5.202754 6.882831 6.440240 7.195603 34 H 6.966724 6.604843 8.228843 7.924231 8.662122 35 H 6.236233 4.591023 7.163799 5.781214 6.977159 36 H 7.688128 6.281475 8.734272 7.519779 8.668824 37 H 6.524874 5.381599 7.588149 6.626183 7.640254 38 H 6.927764 5.473244 7.827523 6.568898 7.678227 39 H 8.745729 7.049767 9.652238 8.139516 9.390137 40 H 11.157096 10.305414 12.404652 11.641553 12.636098 41 H 11.168785 9.505076 12.116754 10.595295 11.863637 42 H 9.265257 8.838665 10.462489 10.085750 10.845987 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872596 8.739826 10.700613 9.660618 10.610249 45 H 1.085683 3.404028 2.131301 3.873758 3.391651 46 H 3.393564 1.084527 3.873345 2.147063 3.400613 47 H 2.146651 3.873717 1.084833 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785911 0.000000 33 H 8.521044 3.317596 0.000000 34 H 10.037750 2.569018 1.776977 0.000000 35 H 8.210968 3.060569 4.275284 4.710619 0.000000 36 H 9.938418 2.498864 4.737120 4.518079 1.773430 37 H 8.931494 2.488628 4.909480 4.843342 1.770745 38 H 8.864199 4.030505 2.554293 3.491569 3.458335 39 H 10.548507 4.301588 4.499853 4.654441 3.451929 40 H 13.995514 4.535383 6.139109 4.710531 6.451829 41 H 13.014510 5.800587 6.568794 6.208891 5.490224 42 H 12.162529 4.674773 3.658140 2.546088 6.692570 43 H 6.610933 5.158373 4.582480 5.174879 5.960174 44 H 11.664733 6.869205 4.780770 5.186707 7.116256 45 H 4.580654 6.830976 5.827103 6.880802 6.735061 46 H 4.595610 5.570764 4.821506 6.187307 3.668546 47 H 2.673298 8.947637 7.715083 9.019717 8.204365 48 H 2.673149 8.046440 7.004856 8.522525 5.964564 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961375 4.801125 0.000000 39 H 3.100660 4.637033 2.389561 0.000000 40 H 4.964052 6.195003 6.000117 4.952906 0.000000 41 H 4.472013 6.239273 4.726476 2.500949 4.299540 42 H 6.163960 6.979444 4.552696 5.276647 4.176622 43 H 6.856942 5.698707 6.558919 8.254635 9.359626 44 H 7.135495 8.290573 3.752581 4.567548 6.642778 45 H 8.030279 6.812118 7.364085 9.212467 11.164702 46 H 5.407109 4.683925 4.680128 6.076081 9.572728 47 H 9.739506 8.541399 8.813694 10.691398 13.293354 48 H 7.736636 6.979384 6.749079 8.159679 12.007451 41 42 43 44 45 41 H 0.000000 42 H 6.043931 0.000000 43 H 10.421799 7.506742 0.000000 44 H 5.475200 4.164185 9.284020 0.000000 45 H 11.578287 9.168736 2.218197 10.171900 0.000000 46 H 8.513652 8.361939 4.797804 8.102452 4.296749 47 H 13.153901 11.222280 4.673888 11.557324 2.455819 48 H 10.571154 10.593164 6.336354 9.798997 4.958692 46 47 48 46 H 0.000000 47 H 4.958177 0.000000 48 H 2.480759 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935727 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6125949147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2532 2079. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 944. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3345 2929. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000644 -0.000004556 -0.000002182 2 9 -0.000000440 -0.000003210 -0.000002618 3 9 0.000000427 0.000002316 -0.000003481 4 8 0.000000299 0.000002101 0.000000665 5 7 -0.000000361 -0.000001661 0.000003052 6 7 -0.000000061 -0.000000338 -0.000001160 7 7 -0.000000031 0.000000277 0.000004549 8 7 -0.000000382 -0.000001720 0.000005081 9 7 0.000000519 0.000003354 0.000003698 10 6 0.000000007 0.000000076 -0.000000480 11 6 -0.000000032 -0.000000490 -0.000002652 12 6 -0.000000371 -0.000002008 0.000001266 13 6 0.000000093 0.000000698 -0.000001301 14 6 0.000000353 0.000001627 -0.000004234 15 6 -0.000000238 -0.000001503 -0.000001941 16 6 -0.000000056 -0.000000942 -0.000002347 17 6 0.000000519 0.000002943 -0.000001024 18 6 -0.000000262 -0.000001759 -0.000000568 19 6 0.000000009 -0.000000482 -0.000003052 20 6 0.000000636 0.000003543 -0.000001788 21 6 -0.000000483 -0.000002723 0.000003468 22 6 -0.000000636 -0.000004068 -0.000001005 23 6 0.000000333 0.000001791 -0.000002770 24 6 -0.000000090 -0.000000678 0.000000306 25 6 -0.000000111 0.000000177 0.000005648 26 6 -0.000000265 -0.000002028 0.000000865 27 6 0.000000312 0.000001767 0.000000620 28 6 -0.000000184 -0.000001000 0.000001571 29 6 0.000000563 0.000002809 0.000001639 30 6 0.000000288 0.000001432 0.000002057 31 6 -0.000000050 0.000002389 0.000003154 32 1 -0.000000207 -0.000001849 -0.000003660 33 1 -0.000000399 -0.000002109 0.000002106 34 1 -0.000000586 -0.000003633 0.000000360 35 1 0.000000553 0.000002992 -0.000003269 36 1 0.000000503 0.000002359 -0.000004779 37 1 0.000000324 0.000001172 -0.000005819 38 1 0.000000318 0.000002149 0.000002209 39 1 0.000000678 0.000004271 -0.000000276 40 1 -0.000000213 -0.000001835 -0.000003827 41 1 0.000000879 0.000005299 -0.000001593 42 1 -0.000000732 -0.000004281 0.000002421 43 1 -0.000000873 -0.000005533 -0.000000798 44 1 0.000000067 0.000001436 0.000007016 45 1 -0.000000650 -0.000003932 0.000000618 46 1 0.000000429 0.000002800 0.000000248 47 1 -0.000000434 -0.000002103 0.000002157 48 1 0.000000683 0.000004662 0.000001846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007016 RMS 0.000002262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000031 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 38 Trust test= 0.00D+00 RLast= 6.24D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00112 0.00208 0.00290 0.00396 0.00494 Eigenvalues --- 0.00565 0.00978 0.01320 0.01444 0.01516 Eigenvalues --- 0.01530 0.01802 0.01886 0.02030 0.02043 Eigenvalues --- 0.02115 0.02123 0.02133 0.02155 0.02171 Eigenvalues --- 0.02175 0.02198 0.02207 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02265 0.02275 0.02367 Eigenvalues --- 0.02375 0.02459 0.02842 0.03763 0.03880 Eigenvalues --- 0.04797 0.05031 0.05189 0.05494 0.05632 Eigenvalues --- 0.05670 0.05943 0.06431 0.06669 0.07054 Eigenvalues --- 0.07749 0.08214 0.08404 0.09321 0.12260 Eigenvalues --- 0.14658 0.15701 0.15880 0.15987 0.15995 Eigenvalues --- 0.16000 0.16004 0.16006 0.16007 0.16025 Eigenvalues --- 0.16050 0.16070 0.16215 0.16772 0.17175 Eigenvalues --- 0.18006 0.19271 0.19849 0.21649 0.22111 Eigenvalues --- 0.22605 0.23024 0.23435 0.23782 0.24138 Eigenvalues --- 0.24211 0.24433 0.24757 0.24880 0.24994 Eigenvalues --- 0.25215 0.25264 0.26083 0.26330 0.27311 Eigenvalues --- 0.27707 0.28769 0.29838 0.30049 0.32203 Eigenvalues --- 0.32367 0.32959 0.33433 0.34160 0.34317 Eigenvalues --- 0.34490 0.34537 0.34615 0.34830 0.35296 Eigenvalues --- 0.35370 0.35392 0.35481 0.35548 0.35616 Eigenvalues --- 0.35675 0.35808 0.35935 0.36090 0.36420 Eigenvalues --- 0.37014 0.41501 0.41984 0.42166 0.42708 Eigenvalues --- 0.43214 0.44715 0.45099 0.45314 0.45992 Eigenvalues --- 0.46593 0.46834 0.47119 0.47355 0.47575 Eigenvalues --- 0.48078 0.48667 0.49050 0.50493 0.50980 Eigenvalues --- 0.52373 0.53272 0.54613 0.55579 0.58838 Eigenvalues --- 0.62885 0.64122 1.22268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.35688896D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12028088D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 -0.00000 0.00000 -0.00000 -0.00000 3.31968 R2 3.23348 -0.00000 0.00000 -0.00000 -0.00000 3.23348 R3 2.56593 -0.00000 0.00000 -0.00000 -0.00000 2.56593 R4 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R5 2.66688 0.00000 0.00000 0.00000 0.00000 2.66688 R6 1.84052 -0.00000 0.00000 -0.00000 -0.00000 1.84052 R7 2.57175 -0.00000 0.00000 -0.00000 -0.00000 2.57175 R8 2.73715 -0.00000 0.00000 -0.00000 -0.00000 2.73715 R9 2.54394 -0.00000 0.00000 -0.00000 -0.00000 2.54394 R10 2.45781 -0.00000 0.00000 -0.00000 -0.00000 2.45781 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50968 0.00000 0.00000 0.00000 0.00000 2.50968 R13 2.50310 -0.00000 0.00000 -0.00000 -0.00000 2.50310 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.20956 0.00000 0.00000 0.00000 0.00000 2.20956 R16 2.94507 0.00000 0.00000 0.00000 0.00000 2.94507 R17 2.92150 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89039 -0.00000 0.00000 -0.00000 -0.00000 2.89039 R19 2.88150 0.00000 0.00000 0.00000 0.00000 2.88150 R20 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R21 2.07137 -0.00000 0.00000 -0.00000 -0.00000 2.07137 R22 2.06709 -0.00000 0.00000 -0.00000 -0.00000 2.06709 R23 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R24 2.63601 -0.00000 0.00000 -0.00000 -0.00000 2.63601 R25 2.63915 -0.00000 0.00000 -0.00000 -0.00000 2.63915 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R28 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R29 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R30 2.62860 0.00000 0.00000 0.00000 0.00000 2.62860 R31 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R32 2.60152 0.00000 0.00000 0.00000 0.00000 2.60152 R33 2.76657 0.00000 0.00000 0.00000 0.00000 2.76657 R34 2.62196 0.00000 0.00000 0.00000 0.00000 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D103 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.13995 -0.00000 0.00000 -0.00000 -0.00000 -3.13995 D106 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D107 0.00135 0.00000 0.00000 -0.00000 -0.00000 0.00135 D108 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D110 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D111 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D112 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D113 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D114 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D115 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D116 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D117 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D121 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D122 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D123 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 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 0.000002 0.000004 YES Predicted change in Energy=-4.510540D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755576 -1.464855 2.590329 2 9 0 -3.558749 -1.029030 1.726996 3 9 0 -6.952118 -0.992210 -1.506634 4 8 0 -0.809198 0.388077 -1.204970 5 7 0 -2.246222 1.997529 0.858424 6 7 0 1.598336 -1.026742 0.198298 7 7 0 -2.024845 2.787056 -0.227723 8 7 0 -3.926047 3.413372 0.842352 9 7 0 8.787178 0.604621 -1.729222 10 6 0 -1.522311 -0.149299 -0.112119 11 6 0 -0.843691 -1.505745 0.246130 12 6 0 -1.418486 0.829717 1.079868 13 6 0 -2.986494 -0.388299 -0.484279 14 6 0 -0.758306 -2.413766 -0.975877 15 6 0 0.514418 -1.315230 0.856705 16 6 0 -3.938907 -0.815348 0.441100 17 6 0 -3.442295 -0.174641 -1.786977 18 6 0 2.686256 -0.898610 1.033710 19 6 0 -5.272700 -1.025104 0.132716 20 6 0 -4.770223 -0.373123 -2.150415 21 6 0 -3.386298 2.376691 1.465640 22 6 0 2.412291 -1.099338 2.367822 23 6 0 -5.664277 -0.796203 -1.178533 24 6 0 3.994188 -0.576522 0.460229 25 6 0 -3.061311 3.616128 -0.181436 26 6 0 5.137385 -0.443292 1.264812 27 6 0 4.122970 -0.394200 -0.925711 28 6 0 6.367763 -0.140113 0.709614 29 6 0 5.349233 -0.090884 -1.492823 30 6 0 6.484963 0.038836 -0.678634 31 6 0 7.749040 0.349756 -1.255453 32 1 0 -1.485154 -1.973752 1.001761 33 1 0 -0.376944 1.148103 1.181586 34 1 0 -1.740455 0.372540 2.016447 35 1 0 -0.113623 -1.967407 -1.734285 36 1 0 -1.748817 -2.572399 -1.409966 37 1 0 -0.344515 -3.386254 -0.700312 38 1 0 -1.061171 1.326427 -1.272888 39 1 0 -2.720519 0.151441 -2.528265 40 1 0 -5.976265 -1.351921 0.888064 41 1 0 -5.112699 -0.205119 -3.164731 42 1 0 -3.766789 1.878331 2.346791 43 1 0 3.085524 -1.062349 3.212432 44 1 0 -3.184818 4.399619 -0.915854 45 1 0 5.066618 -0.578606 2.339703 46 1 0 3.241241 -0.494709 -1.549129 47 1 0 7.244446 -0.039996 1.340698 48 1 0 5.438419 0.047640 -2.565214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421390 0.000000 3 F 8.741685 4.687502 0.000000 4 O 4.504017 4.262000 6.303306 0.000000 5 N 4.898815 3.411334 6.056195 2.985459 0.000000 6 N 2.573713 5.378889 8.718845 3.125235 4.935849 7 N 5.809553 4.553712 6.340070 2.861453 1.360910 8 N 6.983560 4.544494 5.838150 4.801945 2.196970 9 N 9.351357 12.924247 15.821658 9.613124 11.418057 10 C 3.771297 2.881553 5.669037 1.411250 2.464725 11 C 2.838062 3.129179 6.375641 2.386094 3.822947 12 C 3.503299 2.907652 6.374206 2.405569 1.448437 13 C 4.961379 2.372287 4.139577 2.421317 2.836023 14 C 3.988747 4.131041 6.376977 2.811655 5.003807 15 C 1.756701 4.174927 7.838296 2.983910 4.312251 16 C 5.203769 1.357832 3.592269 3.735352 3.309322 17 C 6.200612 3.618224 3.614674 2.754739 3.625888 18 C 2.543859 6.284723 9.967967 4.345739 5.722559 19 C 6.524826 2.340805 2.347126 4.869223 4.338494 20 C 7.362132 4.114874 2.357623 4.142826 4.587339 21 C 5.759993 3.420084 5.735764 4.210485 1.346198 22 C 1.711086 6.005741 10.134844 5.035399 5.794015 23 C 7.474351 3.595768 1.343356 4.997500 4.861813 24 C 3.976816 7.671787 11.129374 5.174539 6.762175 25 C 6.933087 5.046488 6.175056 4.066933 2.089388 26 C 4.690505 8.728085 12.415246 6.492523 7.787196 27 C 4.984795 8.151605 11.106425 5.001622 7.033499 28 C 6.065367 10.018028 13.529859 7.446704 8.876509 29 C 6.297747 9.518377 12.334336 6.183732 8.220753 30 C 6.765581 10.382849 13.501993 7.321461 9.079242 31 C 8.184827 11.775490 14.764418 8.558473 10.348377 32 H 2.793456 2.391289 6.094520 3.302244 4.046090 33 H 3.177217 3.893746 7.418921 2.541679 2.078499 34 H 3.152068 2.313952 6.437087 3.353358 2.058496 35 H 4.439635 4.972918 6.911429 2.512431 5.195271 36 H 4.847782 3.936797 5.438813 3.112768 5.126133 37 H 3.966144 4.666865 7.074039 3.836168 5.918722 38 H 5.100615 4.559098 6.335138 0.973963 2.529272 39 H 6.394971 4.494817 4.500900 2.336719 3.886215 40 H 6.944648 2.579234 2.610797 5.840117 5.013273 41 H 8.315305 5.198324 2.598511 4.765780 5.408708 42 H 5.629208 2.979961 5.764999 4.856254 2.131095 43 H 2.444929 6.808377 11.091833 6.065149 6.582683 44 H 7.887463 6.049355 6.604043 4.671148 3.130345 45 H 4.408326 8.658825 12.625982 6.929964 7.893560 46 H 4.924919 7.566925 10.205581 4.159785 6.489978 47 H 6.759973 10.855249 14.510563 8.457237 9.718893 48 H 7.127151 10.026530 12.479074 6.403036 8.635802 6 7 8 9 10 6 N 0.000000 7 N 5.277688 0.000000 8 N 7.116756 2.269779 0.000000 9 N 7.619457 11.131818 13.271328 0.000000 10 C 3.256486 2.981290 4.402452 10.462742 0.000000 11 C 2.489021 4.477478 5.835590 10.055311 1.558465 12 C 3.650318 2.430770 3.608260 10.587598 1.545990 13 C 4.679123 3.327683 4.134659 11.880872 1.529529 14 C 2.975952 5.404851 6.877214 10.039644 2.541180 15 C 1.300616 4.944957 6.486726 8.877578 2.538952 16 C 5.546593 4.133796 4.247733 12.987680 2.567023 17 C 5.484101 3.634844 4.474509 12.254411 2.547967 18 C 1.377643 6.113086 7.896350 6.864018 4.425655 19 C 6.871349 5.021060 4.692241 14.275958 3.859067 20 C 6.819253 4.606580 4.899677 13.599136 3.841052 21 C 6.167340 2.211206 1.324584 12.709874 3.513459 22 C 2.318324 6.444307 7.928816 7.767137 4.746975 23 C 7.395563 5.195118 4.982563 14.529628 4.325691 24 C 2.451818 6.929336 8.876676 5.400143 5.562540 25 C 6.588835 1.328067 1.355368 12.322804 4.068386 26 C 3.742023 7.997522 9.858911 4.835633 6.806903 27 C 2.835010 6.957242 9.078013 4.837159 5.708862 28 C 4.878011 8.937718 10.890702 3.515127 7.932755 29 C 4.219591 8.016237 10.186445 3.515547 7.009128 30 C 5.077755 8.953931 11.049435 2.593075 8.029494 31 C 6.468331 10.125488 12.251293 1.169248 9.354904 32 H 3.324198 4.946534 5.916458 10.937416 2.137929 33 H 3.098151 2.718069 4.224056 9.630644 2.160738 34 H 4.051071 3.308635 3.924534 11.176535 2.202429 35 H 2.747824 5.341107 7.080001 9.264967 2.814488 36 H 4.022313 5.495239 6.755939 11.009203 2.758102 37 H 3.185823 6.415342 7.838501 10.018660 3.494432 38 H 3.843797 2.038253 4.127601 9.885303 1.933340 39 H 5.241639 3.566922 4.842990 11.544303 2.713653 40 H 7.612890 5.830080 5.187822 15.120763 4.720633 41 H 7.551358 5.207107 5.527959 13.997247 4.713008 42 H 6.468387 3.238560 2.155238 13.260403 3.898102 43 H 3.361249 7.264190 8.649362 7.727069 5.754862 44 H 7.318831 2.102241 2.147881 12.585398 4.909437 45 H 4.100661 8.258826 9.952184 5.639037 7.043417 46 H 2.456765 6.344112 8.506602 5.656711 4.987557 47 H 5.844425 9.816920 11.702734 3.495706 8.886993 48 H 4.851549 8.286650 10.518216 3.496183 7.382968 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527601 0.000000 14 C 1.524827 3.896423 3.051067 0.000000 15 C 1.501185 2.895984 3.861842 2.486960 0.000000 16 C 3.177267 3.076814 1.394915 3.831316 4.500524 17 C 3.557824 3.650115 1.396577 3.588225 4.893422 18 C 3.667344 4.454004 5.894472 4.266046 2.218509 19 C 4.456456 4.380916 2.452130 4.851506 5.839441 20 C 4.737501 4.807878 2.440887 4.651799 6.152867 21 C 4.798475 2.532633 3.406934 5.984633 5.405245 22 C 3.907449 4.478274 6.147108 4.791737 2.435571 23 C 5.076531 5.076488 2.796228 5.169732 6.525937 24 C 4.930959 5.626588 7.046804 5.293776 3.579340 25 C 5.597699 3.471865 4.016559 6.503429 6.179148 26 C 6.159528 6.680884 8.310220 6.607772 4.722145 27 C 5.222687 6.018975 7.123158 5.282805 4.128795 28 C 7.354239 7.855147 9.433404 7.667546 5.971950 29 C 6.586205 7.298512 8.401784 6.554774 5.513142 30 C 7.546528 8.135253 9.483076 7.653010 6.311748 31 C 8.918109 9.472467 10.788473 8.949311 7.718364 32 H 1.096122 2.805350 2.641212 2.152434 2.110209 33 H 2.852339 1.093858 3.456210 4.181746 2.639713 34 H 2.732428 1.090804 2.895707 4.205012 3.045985 35 H 2.160596 4.176845 3.508488 1.090887 2.744631 36 H 2.167869 4.228804 2.675637 1.093027 3.441003 37 H 2.163618 4.700731 4.001807 1.092196 2.729690 38 H 3.221167 2.431020 2.696120 3.764172 3.741123 39 H 3.737114 3.895379 2.130714 3.583361 4.906523 40 H 5.174848 5.056647 3.427918 5.641709 6.490862 41 H 5.616941 5.721425 3.426240 5.350695 7.004908 42 H 4.940571 2.866917 3.709640 6.205900 5.545081 43 H 4.943103 5.330464 7.140687 5.843226 3.496281 44 H 6.457894 4.455000 4.811418 7.232826 7.034615 45 H 6.338327 6.754786 8.536024 6.949146 4.844009 46 H 4.575130 5.511695 6.319012 4.473005 3.727848 47 H 8.292433 8.710386 10.398268 8.662872 6.866858 48 H 7.055605 7.804832 8.689044 6.854481 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652135 6.785245 0.000000 19 C 1.384956 2.785479 8.010791 0.000000 20 C 2.757281 1.390997 8.124892 2.426983 0.000000 21 C 3.397671 4.134242 6.913036 4.111862 4.748956 22 C 6.643088 7.238343 1.376664 8.003768 8.516476 23 C 2.366533 2.386157 8.639207 1.387480 1.386680 24 C 7.936711 7.778992 1.464004 9.283517 9.147225 25 C 4.560230 4.134349 7.409046 5.150725 4.765646 26 C 9.121184 9.110242 2.503749 10.487613 10.479953 27 C 8.187759 7.617298 2.481513 9.476124 8.977150 28 C 10.332255 10.122817 3.772778 11.688302 11.501687 29 C 9.514959 8.796847 3.758622 10.786130 10.144727 30 C 10.518579 9.991219 4.270961 11.833550 11.358480 31 C 11.867766 11.216216 5.694776 13.167497 12.572012 32 H 2.770766 3.852826 4.307854 4.000085 4.825962 33 H 4.134130 4.467482 3.687017 5.458148 5.719900 34 H 2.953978 4.202583 4.709284 4.240119 5.205598 35 H 4.548883 3.781117 4.079638 5.566839 4.939517 36 H 3.363059 2.959603 5.333197 4.146293 3.809721 37 H 4.564212 4.592553 4.287281 5.527746 5.546949 38 H 3.975716 2.861337 4.930963 5.024182 4.173199 39 H 3.352056 1.084803 6.559229 3.870233 2.149238 40 H 2.153721 3.868182 8.675596 1.082757 3.412467 41 H 3.840857 2.165498 8.884341 3.401637 1.083675 42 H 3.304116 4.626881 7.146843 3.949662 5.128429 43 H 7.555389 8.270099 2.221048 8.907634 9.536662 44 H 5.441125 4.663583 8.145031 5.906468 5.178486 45 H 9.206531 9.465426 2.733888 10.581666 10.815120 46 H 7.457770 6.695422 2.672490 8.694660 8.034916 47 H 11.246236 11.135839 4.648500 12.613825 12.516034 48 H 9.885186 8.917519 4.628395 11.097642 10.225726 21 22 23 24 25 21 C 0.000000 22 C 6.820582 0.000000 23 C 4.716788 8.826068 0.000000 24 C 8.012733 2.532715 9.798966 0.000000 25 C 2.086788 7.661243 5.219032 8.232260 0.000000 26 C 8.980301 3.012170 11.080180 1.404281 9.262243 27 C 8.353772 3.777698 9.798761 1.403800 8.261390 28 C 10.101861 4.394943 12.196948 2.426213 10.188756 29 C 9.547300 4.954512 11.040546 2.426192 9.284337 30 C 10.368475 5.211813 12.188159 2.807069 10.206644 31 C 11.640815 6.611270 13.462400 4.230895 11.344002 32 H 4.770313 4.221469 4.858536 5.680554 5.927140 33 H 3.262871 3.773325 6.107894 4.754102 3.892917 34 H 2.651190 4.419863 5.193287 6.017363 4.134756 35 H 6.310397 4.895005 5.700029 4.860511 6.502005 36 H 5.953482 5.810026 4.305724 6.361073 6.444361 37 H 6.866974 4.716293 5.936070 5.297716 7.528849 38 H 3.742834 5.586058 5.069817 5.672879 3.230256 39 H 4.620204 7.202907 3.374242 7.385683 4.198548 40 H 4.576469 8.521816 2.162633 10.009706 5.858523 41 H 5.575530 9.382656 2.144435 9.808856 5.264044 42 H 1.081463 6.859153 4.814717 8.355727 3.147947 43 H 7.534106 1.080729 9.793386 2.938762 8.437420 44 H 3.131189 8.505803 5.763096 8.842720 1.080963 45 H 8.997197 2.705070 11.295018 2.163916 9.487632 46 H 7.826752 4.049103 8.918323 2.147357 7.647988 47 H 10.902692 5.052416 13.173970 3.409877 11.040505 48 H 9.977369 5.899818 11.220731 3.410086 9.521654 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413586 2.414038 1.404632 1.403430 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423827 32 H 6.802171 6.136871 8.069442 7.515117 8.390292 33 H 5.739973 5.202752 6.882829 6.440238 7.195601 34 H 6.966722 6.604841 8.228841 7.924230 8.662120 35 H 6.236234 4.591024 7.163800 5.781215 6.977160 36 H 7.688128 6.281475 8.734272 7.519780 8.668825 37 H 6.524873 5.381599 7.588149 6.626183 7.640254 38 H 6.927765 5.473245 7.827523 6.568898 7.678227 39 H 8.745731 7.049770 9.652241 8.139519 9.390140 40 H 11.157095 10.305413 12.404650 11.641552 12.636097 41 H 11.168787 9.505079 12.116756 10.595298 11.863640 42 H 9.265254 8.838663 10.462486 10.085748 10.845984 43 H 2.895961 4.318211 4.229387 5.311078 5.282915 44 H 9.872596 8.739826 10.700613 9.660618 10.610248 45 H 1.085683 3.404028 2.131301 3.873758 3.391651 46 H 3.393564 1.084527 3.873345 2.147063 3.400613 47 H 2.146651 3.873716 1.084833 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785911 0.000000 33 H 8.521042 3.317596 0.000000 34 H 10.037747 2.569018 1.776978 0.000000 35 H 8.210969 3.060569 4.275283 4.710618 0.000000 36 H 9.938418 2.498864 4.737120 4.518079 1.773430 37 H 8.931494 2.488628 4.909479 4.843342 1.770745 38 H 8.864199 4.030506 2.554293 3.491569 3.458335 39 H 10.548510 4.301588 4.499853 4.654441 3.451931 40 H 13.995512 4.535381 6.139109 4.710531 6.451829 41 H 13.014513 5.800586 6.568794 6.208890 5.490227 42 H 12.162526 4.674774 3.658139 2.546088 6.692571 43 H 6.610932 5.158373 4.582479 5.174877 5.960175 44 H 11.664732 6.869204 4.780770 5.186707 7.116255 45 H 4.580654 6.830976 5.827103 6.880800 6.735061 46 H 4.595609 5.570764 4.821504 6.187305 3.668547 47 H 2.673298 8.947636 7.715081 9.019715 8.204366 48 H 2.673148 8.046440 7.004854 8.522523 5.964565 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961375 4.801125 0.000000 39 H 3.100661 4.637035 2.389561 0.000000 40 H 4.964053 6.195002 6.000118 4.952906 0.000000 41 H 4.472015 6.239275 4.726476 2.500949 4.299540 42 H 6.163962 6.979445 4.552696 5.276647 4.176625 43 H 6.856942 5.698707 6.558920 8.254637 9.359623 44 H 7.135494 8.290572 3.752580 4.567544 6.642778 45 H 8.030279 6.812117 7.364086 9.212469 11.164700 46 H 5.407110 4.683926 4.680127 6.076084 9.572728 47 H 9.739506 8.541398 8.813695 10.691401 13.293352 48 H 7.736637 6.979384 6.749079 8.159682 12.007452 41 42 43 44 45 41 H 0.000000 42 H 6.043931 0.000000 43 H 10.421799 7.506738 0.000000 44 H 5.475197 4.164185 9.284019 0.000000 45 H 11.578289 9.168733 2.218197 10.171901 0.000000 46 H 8.513656 8.361937 4.797804 8.102451 4.296749 47 H 13.153903 11.222276 4.673888 11.557324 2.455818 48 H 10.571158 10.593161 6.336354 9.798995 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480758 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935728 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6126991031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3369 3152. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2285 2045. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000679 -0.000004524 -0.000002148 2 9 -0.000000457 -0.000003203 -0.000002535 3 9 0.000000467 0.000002322 -0.000003469 4 8 0.000000307 0.000001999 0.000000664 5 7 -0.000000355 -0.000001587 0.000003120 6 7 -0.000000065 -0.000000319 -0.000001157 7 7 -0.000000087 0.000000280 0.000004509 8 7 -0.000000374 -0.000001665 0.000005108 9 7 0.000000496 0.000003357 0.000003702 10 6 0.000000032 0.000000097 -0.000000495 11 6 0.000000002 -0.000000514 -0.000002661 12 6 -0.000000325 -0.000001971 0.000001272 13 6 0.000000145 0.000000694 -0.000001380 14 6 0.000000359 0.000001655 -0.000004226 15 6 -0.000000178 -0.000001527 -0.000001963 16 6 -0.000000099 -0.000000967 -0.000002367 17 6 0.000000509 0.000002950 -0.000001033 18 6 -0.000000268 -0.000001730 -0.000000591 19 6 -0.000000036 -0.000000485 -0.000003068 20 6 0.000000632 0.000003536 -0.000001768 21 6 -0.000000523 -0.000002774 0.000003386 22 6 -0.000000629 -0.000004102 -0.000001033 23 6 0.000000340 0.000001798 -0.000002778 24 6 -0.000000116 -0.000000678 0.000000288 25 6 -0.000000091 0.000000172 0.000005664 26 6 -0.000000309 -0.000002040 0.000000895 27 6 0.000000263 0.000001748 0.000000643 28 6 -0.000000187 -0.000001009 0.000001651 29 6 0.000000471 0.000002796 0.000001597 30 6 0.000000281 0.000001438 0.000002059 31 6 0.000000137 0.000002418 0.000003082 32 1 -0.000000204 -0.000001848 -0.000003674 33 1 -0.000000383 -0.000002128 0.000002117 34 1 -0.000000591 -0.000003632 0.000000372 35 1 0.000000551 0.000002990 -0.000003266 36 1 0.000000486 0.000002361 -0.000004786 37 1 0.000000319 0.000001176 -0.000005817 38 1 0.000000281 0.000002135 0.000002248 39 1 0.000000682 0.000004276 -0.000000282 40 1 -0.000000207 -0.000001833 -0.000003829 41 1 0.000000881 0.000005296 -0.000001587 42 1 -0.000000740 -0.000004294 0.000002431 43 1 -0.000000866 -0.000005540 -0.000000791 44 1 0.000000068 0.000001437 0.000007021 45 1 -0.000000655 -0.000003933 0.000000622 46 1 0.000000438 0.000002803 0.000000257 47 1 -0.000000410 -0.000002099 0.000002172 48 1 0.000000686 0.000004666 0.000001823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007021 RMS 0.000002262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000017 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 39 Trust test= 0.00D+00 RLast= 5.06D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00111 0.00208 0.00289 0.00395 0.00498 Eigenvalues --- 0.00565 0.00978 0.01321 0.01444 0.01515 Eigenvalues --- 0.01529 0.01802 0.01886 0.02030 0.02043 Eigenvalues --- 0.02115 0.02123 0.02133 0.02155 0.02171 Eigenvalues --- 0.02175 0.02198 0.02207 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02265 0.02275 0.02367 Eigenvalues --- 0.02376 0.02459 0.02839 0.03777 0.03880 Eigenvalues --- 0.04800 0.05032 0.05190 0.05495 0.05631 Eigenvalues --- 0.05671 0.05944 0.06435 0.06669 0.07054 Eigenvalues --- 0.07753 0.08211 0.08407 0.09321 0.12262 Eigenvalues --- 0.14659 0.15699 0.15877 0.15987 0.15995 Eigenvalues --- 0.16000 0.16004 0.16006 0.16007 0.16026 Eigenvalues --- 0.16049 0.16070 0.16215 0.16776 0.17173 Eigenvalues --- 0.18000 0.19266 0.19842 0.21642 0.22109 Eigenvalues --- 0.22606 0.23030 0.23434 0.23781 0.24140 Eigenvalues --- 0.24220 0.24443 0.24755 0.24880 0.24995 Eigenvalues --- 0.25218 0.25263 0.26085 0.26346 0.27315 Eigenvalues --- 0.27685 0.28779 0.29854 0.30055 0.32207 Eigenvalues --- 0.32364 0.32953 0.33438 0.34159 0.34318 Eigenvalues --- 0.34490 0.34536 0.34610 0.34827 0.35299 Eigenvalues --- 0.35369 0.35390 0.35479 0.35548 0.35619 Eigenvalues --- 0.35675 0.35810 0.35934 0.36096 0.36428 Eigenvalues --- 0.37030 0.41507 0.41914 0.42175 0.42720 Eigenvalues --- 0.43214 0.44651 0.45100 0.45317 0.46001 Eigenvalues --- 0.46586 0.46832 0.47114 0.47354 0.47571 Eigenvalues --- 0.48078 0.48621 0.49051 0.50487 0.50995 Eigenvalues --- 0.52363 0.53283 0.54638 0.55580 0.58839 Eigenvalues --- 0.62884 0.64132 1.22280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.25919884D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11363278D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 -0.00000 0.00000 -0.00000 -0.00000 3.31968 R2 3.23348 -0.00000 0.00000 -0.00000 -0.00000 3.23348 R3 2.56593 0.00000 0.00000 0.00000 0.00000 2.56593 R4 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R5 2.66688 -0.00000 0.00000 -0.00000 -0.00000 2.66688 R6 1.84052 -0.00000 0.00000 -0.00000 -0.00000 1.84052 R7 2.57175 0.00000 0.00000 0.00000 0.00000 2.57175 R8 2.73715 0.00000 0.00000 0.00000 0.00000 2.73715 R9 2.54394 -0.00000 0.00000 -0.00000 -0.00000 2.54394 R10 2.45781 -0.00000 0.00000 -0.00000 -0.00000 2.45781 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50968 -0.00000 0.00000 -0.00000 -0.00000 2.50968 R13 2.50310 -0.00000 0.00000 -0.00000 -0.00000 2.50310 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.20956 0.00000 0.00000 0.00000 0.00000 2.20956 R16 2.94507 -0.00000 0.00000 -0.00000 -0.00000 2.94507 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92150 R18 2.89039 -0.00000 0.00000 -0.00000 -0.00000 2.89039 R19 2.88150 -0.00000 0.00000 -0.00000 -0.00000 2.88150 R20 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R21 2.07137 -0.00000 0.00000 -0.00000 -0.00000 2.07137 R22 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 R23 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R24 2.63601 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63915 -0.00000 0.00000 -0.00000 -0.00000 2.63915 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R28 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R29 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R30 2.62860 -0.00000 0.00000 -0.00000 -0.00000 2.62860 R31 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R32 2.60152 0.00000 0.00000 0.00000 0.00000 2.60152 R33 2.76657 0.00000 0.00000 0.00000 0.00000 2.76657 R34 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R39 2.04228 -0.00000 0.00000 -0.00000 -0.00000 2.04228 R40 2.65371 0.00000 0.00000 0.00000 0.00000 2.65371 R41 2.65280 -0.00000 0.00000 -0.00000 -0.00000 2.65280 R42 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R43 2.61438 -0.00000 0.00000 0.00000 0.00000 2.61438 R44 2.05164 0.00000 0.00000 0.00000 0.00000 2.05164 R45 2.61667 -0.00000 0.00000 -0.00000 -0.00000 2.61667 R46 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R47 2.65437 -0.00000 0.00000 -0.00000 -0.00000 2.65437 R48 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R49 2.65210 -0.00000 0.00000 -0.00000 -0.00000 2.65210 R50 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R51 2.69064 -0.00000 0.00000 -0.00000 -0.00000 2.69064 A1 1.55719 0.00000 0.00000 0.00000 0.00000 1.55719 A2 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A3 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A4 1.91172 -0.00000 0.00000 -0.00000 -0.00000 1.91172 A5 2.26802 -0.00000 0.00000 -0.00000 -0.00000 2.26802 A6 1.95172 -0.00000 0.00000 -0.00000 -0.00000 1.95172 A7 1.77971 0.00000 0.00000 0.00000 0.00000 1.77971 A8 1.78497 0.00000 0.00000 -0.00000 -0.00000 1.78497 A9 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A12 1.92271 0.00000 0.00000 0.00000 0.00000 1.92271 A13 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A14 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93741 A16 1.95733 0.00000 0.00000 -0.00000 -0.00000 1.95733 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92930 0.00000 0.00000 -0.00000 -0.00000 1.92930 A19 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A20 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A21 1.93298 0.00000 0.00000 0.00000 0.00000 1.93298 A22 1.90041 -0.00000 0.00000 0.00000 0.00000 1.90041 A23 1.87602 -0.00000 0.00000 -0.00000 -0.00000 1.87602 A24 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A25 1.95711 -0.00000 0.00000 -0.00000 -0.00000 1.95711 A26 1.89990 0.00000 0.00000 -0.00000 -0.00000 1.89990 A27 2.14127 0.00000 0.00000 0.00000 0.00000 2.14127 A28 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.02952 -0.00000 0.00000 -0.00000 -0.00000 2.02952 A30 1.92473 0.00000 0.00000 0.00000 0.00000 1.92473 A31 1.93259 -0.00000 0.00000 0.00000 0.00000 1.93259 A32 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A33 1.89529 -0.00000 0.00000 -0.00000 -0.00000 1.89529 A34 1.89213 -0.00000 0.00000 -0.00000 -0.00000 1.89213 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98675 0.00000 0.00000 0.00000 0.00000 1.98675 A37 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07747 0.00000 0.00000 0.00000 0.00000 2.07747 A40 2.04504 -0.00000 0.00000 -0.00000 -0.00000 2.04504 A41 2.16061 -0.00000 0.00000 0.00000 0.00000 2.16061 A42 2.13348 0.00000 0.00000 0.00000 0.00000 2.13348 A43 2.05583 -0.00000 0.00000 0.00000 0.00000 2.05583 A44 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A45 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A46 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A47 2.20121 0.00000 0.00000 0.00000 0.00000 2.20121 A48 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 A49 2.11316 0.00000 0.00000 0.00000 0.00000 2.11316 A50 2.12433 0.00000 0.00000 0.00000 0.00000 2.12433 A51 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A54 1.93187 0.00000 0.00000 0.00000 0.00000 1.93187 A55 2.13611 -0.00000 0.00000 -0.00000 -0.00000 2.13611 A56 2.21516 -0.00000 0.00000 -0.00000 -0.00000 2.21516 A57 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A58 2.10462 0.00000 0.00000 0.00000 0.00000 2.10462 A59 2.25029 0.00000 0.00000 0.00000 0.00000 2.25029 A60 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12202 0.00000 0.00000 0.00000 0.00000 2.12202 A64 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A65 2.06992 -0.00000 0.00000 -0.00000 -0.00000 2.06992 A66 2.01624 -0.00000 0.00000 -0.00000 -0.00000 2.01624 A67 2.11527 0.00000 0.00000 0.00000 0.00000 2.11527 A68 2.15164 0.00000 0.00000 -0.00000 -0.00000 2.15164 A69 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A70 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A71 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A72 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A73 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07247 A74 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A75 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A76 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A77 2.08951 0.00000 0.00000 0.00000 0.00000 2.08951 A78 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A79 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A80 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A81 2.08757 0.00000 0.00000 -0.00000 -0.00000 2.08757 A82 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09857 -0.00000 0.00000 0.00000 0.00000 2.09857 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14210 -0.00000 0.00000 -0.00000 -0.00000 3.14210 D1 0.00782 -0.00000 0.00000 -0.00000 -0.00000 0.00782 D2 -3.12794 -0.00000 0.00000 -0.00000 -0.00000 -3.12794 D3 -0.00658 0.00000 0.00000 0.00000 0.00000 -0.00658 D4 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D5 -2.87331 -0.00000 0.00000 -0.00000 -0.00000 -2.87331 D6 -0.79822 -0.00000 0.00000 -0.00000 -0.00000 -0.79822 D7 1.32580 0.00000 0.00000 -0.00000 -0.00000 1.32580 D8 3.00383 0.00000 0.00000 0.00000 0.00000 3.00383 D9 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D10 -1.03679 -0.00000 0.00000 -0.00000 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0.00000 -3.14131 D120 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D121 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D122 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D123 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.273581D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755577 -1.464853 2.590330 2 9 0 -3.558752 -1.029028 1.726995 3 9 0 -6.952116 -0.992210 -1.506640 4 8 0 -0.809197 0.388079 -1.204967 5 7 0 -2.246224 1.997529 0.858427 6 7 0 1.598336 -1.026741 0.198299 7 7 0 -2.024846 2.787057 -0.227719 8 7 0 -3.926049 3.413371 0.842354 9 7 0 8.787177 0.604618 -1.729225 10 6 0 -1.522311 -0.149298 -0.112117 11 6 0 -0.843690 -1.505744 0.246132 12 6 0 -1.418488 0.829717 1.079870 13 6 0 -2.986494 -0.388299 -0.484279 14 6 0 -0.758306 -2.413766 -0.975876 15 6 0 0.514419 -1.315229 0.856706 16 6 0 -3.938907 -0.815347 0.441099 17 6 0 -3.442293 -0.174642 -1.786978 18 6 0 2.686256 -0.898609 1.033710 19 6 0 -5.272700 -1.025104 0.132713 20 6 0 -4.770220 -0.373124 -2.150417 21 6 0 -3.386301 2.376689 1.465642 22 6 0 2.412292 -1.099337 2.367822 23 6 0 -5.664275 -0.796203 -1.178537 24 6 0 3.994188 -0.576522 0.460228 25 6 0 -3.061312 3.616128 -0.181433 26 6 0 5.137386 -0.443289 1.264811 27 6 0 4.122970 -0.394203 -0.925712 28 6 0 6.367764 -0.140111 0.709613 29 6 0 5.349233 -0.090888 -1.492825 30 6 0 6.484963 0.038834 -0.678636 31 6 0 7.749040 0.349753 -1.255456 32 1 0 -1.485153 -1.973752 1.001763 33 1 0 -0.376946 1.148103 1.181590 34 1 0 -1.740456 0.372540 2.016449 35 1 0 -0.113624 -1.967406 -1.734284 36 1 0 -1.748817 -2.572398 -1.409964 37 1 0 -0.344515 -3.386253 -0.700311 38 1 0 -1.061171 1.326428 -1.272886 39 1 0 -2.720516 0.151440 -2.528265 40 1 0 -5.976266 -1.351920 0.888060 41 1 0 -5.112694 -0.205120 -3.164734 42 1 0 -3.766793 1.878328 2.346791 43 1 0 3.085525 -1.062348 3.212432 44 1 0 -3.184819 4.399620 -0.915850 45 1 0 5.066619 -0.578601 2.339702 46 1 0 3.241241 -0.494713 -1.549130 47 1 0 7.244446 -0.039993 1.340696 48 1 0 5.438418 0.047635 -2.565216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421394 0.000000 3 F 8.741687 4.687502 0.000000 4 O 4.504016 4.262000 6.303305 0.000000 5 N 4.898815 3.411332 6.056195 2.985460 0.000000 6 N 2.573713 5.378892 8.718844 3.125234 4.935851 7 N 5.809553 4.553711 6.340070 2.861454 1.360910 8 N 6.983560 4.544492 5.838150 4.801946 2.196970 9 N 9.351357 12.924250 15.821655 9.613123 11.418060 10 C 3.771296 2.881554 5.669037 1.411250 2.464725 11 C 2.838062 3.129181 6.375641 2.386094 3.822947 12 C 3.503298 2.907652 6.374206 2.405569 1.448437 13 C 4.961379 2.372287 4.139577 2.421316 2.836024 14 C 3.988747 4.131042 6.376975 2.811655 5.003807 15 C 1.756701 4.174929 7.838297 2.983909 4.312252 16 C 5.203772 1.357832 3.592269 3.735352 3.309322 17 C 6.200612 3.618224 3.614674 2.754738 3.625889 18 C 2.543859 6.284726 9.967967 4.345738 5.722561 19 C 6.524829 2.340805 2.347126 4.869223 4.338493 20 C 7.362133 4.114874 2.357623 4.142826 4.587340 21 C 5.759993 3.420081 5.735763 4.210486 1.346198 22 C 1.711086 6.005745 10.134845 5.035397 5.794016 23 C 7.474353 3.595768 1.343356 4.997499 4.861813 24 C 3.976816 7.671790 11.129373 5.174538 6.762177 25 C 6.933086 5.046486 6.175056 4.066934 2.089388 26 C 4.690505 8.728088 12.415245 6.492521 7.787197 27 C 4.984795 8.151608 11.106423 5.001622 7.033503 28 C 6.065367 10.018031 13.529858 7.446702 8.876510 29 C 6.297747 9.518380 12.334333 6.183732 8.220757 30 C 6.765581 10.382852 13.501991 7.321460 9.079245 31 C 8.184827 11.775492 14.764415 8.558472 10.348380 32 H 2.793456 2.391292 6.094522 3.302244 4.046090 33 H 3.177216 3.893746 7.418921 2.541679 2.078499 34 H 3.152069 2.313952 6.437088 3.353358 2.058496 35 H 4.439635 4.972918 6.911426 2.512431 5.195271 36 H 4.847783 3.936797 5.438811 3.112769 5.126133 37 H 3.966144 4.666867 7.074038 3.836168 5.918722 38 H 5.100614 4.559098 6.335138 0.973963 2.529272 39 H 6.394970 4.494818 4.500900 2.336719 3.886216 40 H 6.944652 2.579233 2.610797 5.840116 5.013272 41 H 8.315305 5.198324 2.598511 4.765779 5.408709 42 H 5.629209 2.979958 5.764999 4.856254 2.131095 43 H 2.444929 6.808381 11.091835 6.065148 6.582684 44 H 7.887462 6.049353 6.604044 4.671149 3.130345 45 H 4.408326 8.658829 12.625982 6.929961 7.893560 46 H 4.924919 7.566927 10.205579 4.159786 6.489982 47 H 6.759972 10.855252 14.510562 8.457234 9.718894 48 H 7.127151 10.026533 12.479071 6.403037 8.635806 6 7 8 9 10 6 N 0.000000 7 N 5.277689 0.000000 8 N 7.116757 2.269779 0.000000 9 N 7.619457 11.131820 13.271331 0.000000 10 C 3.256486 2.981290 4.402452 10.462742 0.000000 11 C 2.489021 4.477478 5.835590 10.055311 1.558465 12 C 3.650319 2.430770 3.608260 10.587600 1.545990 13 C 4.679122 3.327683 4.134660 11.880871 1.529529 14 C 2.975951 5.404852 6.877214 10.039643 2.541180 15 C 1.300616 4.944957 6.486726 8.877578 2.538952 16 C 5.546594 4.133796 4.247732 12.987680 2.567023 17 C 5.484099 3.634846 4.474510 12.254408 2.547967 18 C 1.377643 6.113087 7.896352 6.864018 4.425655 19 C 6.871350 5.021060 4.692240 14.275958 3.859067 20 C 6.819252 4.606581 4.899678 13.599133 3.841052 21 C 6.167342 2.211206 1.324584 12.709877 3.513459 22 C 2.318324 6.444307 7.928818 7.767137 4.746975 23 C 7.395562 5.195118 4.982563 14.529626 4.325691 24 C 2.451818 6.929337 8.876678 5.400143 5.562540 25 C 6.588836 1.328067 1.355368 12.322806 4.068386 26 C 3.742023 7.997522 9.858912 4.835632 6.806902 27 C 2.835010 6.957245 9.078016 4.837159 5.708862 28 C 4.878011 8.937718 10.890704 3.515126 7.932755 29 C 4.219591 8.016241 10.186449 3.515547 7.009129 30 C 5.077755 8.953933 11.049438 2.593075 8.029494 31 C 6.468331 10.125490 12.251297 1.169249 9.354904 32 H 3.324198 4.946534 5.916458 10.937416 2.137929 33 H 3.098153 2.718069 4.224056 9.630648 2.160738 34 H 4.051073 3.308635 3.924534 11.176538 2.202429 35 H 2.747823 5.341108 7.080001 9.264966 2.814488 36 H 4.022312 5.495240 6.755939 11.009202 2.758102 37 H 3.185822 6.415343 7.838500 10.018658 3.494432 38 H 3.843796 2.038255 4.127602 9.885303 1.933340 39 H 5.241636 3.566924 4.842993 11.544299 2.713653 40 H 7.612891 5.830079 5.187820 15.120763 4.720633 41 H 7.551356 5.207109 5.527961 13.997242 4.713008 42 H 6.468389 3.238560 2.155238 13.260408 3.898102 43 H 3.361249 7.264190 8.649364 7.727068 5.754862 44 H 7.318832 2.102241 2.147881 12.585401 4.909438 45 H 4.100661 8.258825 9.952184 5.639037 7.043416 46 H 2.456765 6.344117 8.506607 5.656711 4.987559 47 H 5.844424 9.816920 11.702736 3.495706 8.886992 48 H 4.851549 8.286655 10.518221 3.496183 7.382969 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527602 0.000000 14 C 1.524827 3.896423 3.051066 0.000000 15 C 1.501185 2.895984 3.861843 2.486959 0.000000 16 C 3.177268 3.076814 1.394915 3.831316 4.500525 17 C 3.557823 3.650116 1.396577 3.588223 4.893421 18 C 3.667344 4.454005 5.894472 4.266046 2.218509 19 C 4.456457 4.380916 2.452130 4.851505 5.839442 20 C 4.737501 4.807879 2.440887 4.651797 6.152866 21 C 4.798475 2.532633 3.406933 5.984632 5.405246 22 C 3.907449 4.478275 6.147109 4.791736 2.435571 23 C 5.076531 5.076488 2.796228 5.169730 6.525937 24 C 4.930959 5.626590 7.046803 5.293776 3.579340 25 C 5.597699 3.471865 4.016559 6.503430 6.179148 26 C 6.159528 6.680885 8.310220 6.607771 4.722145 27 C 5.222687 6.018978 7.123157 5.282803 4.128795 28 C 7.354239 7.855149 9.433404 7.667545 5.971950 29 C 6.586205 7.298515 8.401783 6.554772 5.513142 30 C 7.546528 8.135255 9.483075 7.653010 6.311748 31 C 8.918108 9.472469 10.788472 8.949310 7.718364 32 H 1.096122 2.805349 2.641213 2.152434 2.110209 33 H 2.852339 1.093858 3.456210 4.181746 2.639714 34 H 2.732428 1.090804 2.895708 4.205012 3.045986 35 H 2.160596 4.176845 3.508486 1.090887 2.744631 36 H 2.167869 4.228804 2.675636 1.093027 3.441003 37 H 2.163618 4.700731 4.001806 1.092196 2.729690 38 H 3.221166 2.431020 2.696119 3.764172 3.741122 39 H 3.737113 3.895379 2.130714 3.583359 4.906521 40 H 5.174849 5.056647 3.427918 5.641709 6.490864 41 H 5.616941 5.721426 3.426240 5.350692 7.004907 42 H 4.940571 2.866916 3.709639 6.205898 5.545082 43 H 4.943103 5.330465 7.140688 5.843226 3.496281 44 H 6.457895 4.455001 4.811419 7.232827 7.034615 45 H 6.338326 6.754786 8.536024 6.949147 4.844009 46 H 4.575130 5.511699 6.319012 4.473003 3.727848 47 H 8.292433 8.710387 10.398268 8.662872 6.866858 48 H 7.055604 7.804836 8.689044 6.854480 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652136 6.785243 0.000000 19 C 1.384956 2.785479 8.010792 0.000000 20 C 2.757281 1.390997 8.124890 2.426983 0.000000 21 C 3.397670 4.134242 6.913038 4.111861 4.748956 22 C 6.643091 7.238342 1.376664 8.003770 8.516476 23 C 2.366533 2.386157 8.639207 1.387480 1.386680 24 C 7.936713 7.778990 1.464004 9.283518 9.147223 25 C 4.560230 4.134351 7.409047 5.150724 4.765648 26 C 9.121186 9.110240 2.503749 10.487614 10.479951 27 C 8.187759 7.617296 2.481513 9.476124 8.977148 28 C 10.332256 10.122814 3.772778 11.688303 11.501685 29 C 9.514960 8.796845 3.758622 10.786130 10.144724 30 C 10.518580 9.991217 4.270961 11.833550 11.358477 31 C 11.867766 11.216213 5.694776 13.167497 12.572008 32 H 2.770768 3.852826 4.307854 4.000087 4.825963 33 H 4.134130 4.467483 3.687019 5.458148 5.719900 34 H 2.953979 4.202584 4.709287 4.240120 5.205598 35 H 4.548882 3.781114 4.079638 5.566838 4.939514 36 H 3.363058 2.959601 5.333196 4.146291 3.809719 37 H 4.564212 4.592551 4.287280 5.527746 5.546948 38 H 3.975716 2.861336 4.930962 5.024181 4.173199 39 H 3.352056 1.084803 6.559227 3.870233 2.149238 40 H 2.153721 3.868182 8.675598 1.082757 3.412467 41 H 3.840857 2.165498 8.884339 3.401637 1.083675 42 H 3.304114 4.626882 7.146846 3.949660 5.128429 43 H 7.555392 8.270099 2.221048 8.907636 9.536662 44 H 5.441125 4.663585 8.145032 5.906467 5.178488 45 H 9.206533 9.465424 2.733888 10.581667 10.815119 46 H 7.457771 6.695419 2.672490 8.694659 8.034914 47 H 11.246237 11.135837 4.648500 12.613826 12.516032 48 H 9.885186 8.917516 4.628395 11.097642 10.225722 21 22 23 24 25 21 C 0.000000 22 C 6.820584 0.000000 23 C 4.716788 8.826069 0.000000 24 C 8.012735 2.532715 9.798965 0.000000 25 C 2.086788 7.661244 5.219032 8.232261 0.000000 26 C 8.980303 3.012170 11.080179 1.404281 9.262243 27 C 8.353775 3.777698 9.798760 1.403800 8.261393 28 C 10.101863 4.394943 12.196947 2.426213 10.188757 29 C 9.547304 4.954512 11.040544 2.426191 9.284341 30 C 10.368479 5.211813 12.188157 2.807069 10.206646 31 C 11.640819 6.611270 13.462398 4.230895 11.344005 32 H 4.770313 4.221469 4.858538 5.680554 5.927140 33 H 3.262871 3.773325 6.107894 4.754104 3.892917 34 H 2.651190 4.419865 5.193288 6.017365 4.134756 35 H 6.310397 4.895005 5.700027 4.860510 6.502005 36 H 5.953480 5.810026 4.305722 6.361073 6.444361 37 H 6.866973 4.716292 5.936069 5.297715 7.528849 38 H 3.742835 5.586057 5.069816 5.672879 3.230257 39 H 4.620205 7.202905 3.374242 7.385680 4.198551 40 H 4.576467 8.521819 2.162633 10.009707 5.858522 41 H 5.575531 9.382655 2.144435 9.808853 5.264047 42 H 1.081463 6.859156 4.814716 8.355730 3.147947 43 H 7.534108 1.080729 9.793387 2.938762 8.437421 44 H 3.131189 8.505803 5.763096 8.842721 1.080963 45 H 8.997198 2.705070 11.295018 2.163916 9.487631 46 H 7.826756 4.049103 8.918321 2.147357 7.647992 47 H 10.902694 5.052416 13.173969 3.409877 11.040505 48 H 9.977373 5.899818 11.220728 3.410086 9.521659 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413586 2.414038 1.404632 1.403429 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423826 32 H 6.802171 6.136871 8.069442 7.515117 8.390292 33 H 5.739975 5.202756 6.882831 6.440242 7.195604 34 H 6.966724 6.604845 8.228843 7.924233 8.662123 35 H 6.236233 4.591022 7.163799 5.781214 6.977159 36 H 7.688128 6.281474 8.734271 7.519779 8.668824 37 H 6.524873 5.381597 7.588149 6.626181 7.640253 38 H 6.927763 5.473245 7.827522 6.568899 7.678227 39 H 8.745728 7.049766 9.652237 8.139515 9.390136 40 H 11.157097 10.305414 12.404652 11.641553 12.636098 41 H 11.168784 9.505076 12.116753 10.595294 11.863636 42 H 9.265257 8.838667 10.462489 10.085752 10.845988 43 H 2.895961 4.318211 4.229387 5.311078 5.282915 44 H 9.872596 8.739829 10.700613 9.660621 10.610250 45 H 1.085683 3.404028 2.131301 3.873758 3.391651 46 H 3.393564 1.084527 3.873345 2.147063 3.400613 47 H 2.146650 3.873716 1.084832 3.409290 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785910 0.000000 33 H 8.521045 3.317596 0.000000 34 H 10.037750 2.569018 1.776977 0.000000 35 H 8.210968 3.060569 4.275284 4.710619 0.000000 36 H 9.938417 2.498864 4.737120 4.518078 1.773430 37 H 8.931493 2.488628 4.909480 4.843342 1.770745 38 H 8.864198 4.030506 2.554293 3.491569 3.458335 39 H 10.548506 4.301588 4.499853 4.654441 3.451928 40 H 13.995513 4.535383 6.139109 4.710532 6.451828 41 H 13.014509 5.800587 6.568794 6.208891 5.490223 42 H 12.162530 4.674773 3.658139 2.546088 6.692570 43 H 6.610932 5.158373 4.582480 5.174879 5.960174 44 H 11.664734 6.869204 4.780770 5.186707 7.116256 45 H 4.580654 6.830977 5.827103 6.880802 6.735061 46 H 4.595609 5.570764 4.821509 6.187308 3.668545 47 H 2.673298 8.947636 7.715083 9.019717 8.204365 48 H 2.673148 8.046439 7.004859 8.522526 5.964563 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961375 4.801125 0.000000 39 H 3.100660 4.637033 2.389561 0.000000 40 H 4.964052 6.195003 6.000117 4.952906 0.000000 41 H 4.472013 6.239273 4.726476 2.500949 4.299540 42 H 6.163960 6.979444 4.552696 5.276648 4.176622 43 H 6.856942 5.698707 6.558918 8.254635 9.359627 44 H 7.135495 8.290573 3.752581 4.567548 6.642777 45 H 8.030279 6.812118 7.364084 9.212466 11.164703 46 H 5.407108 4.683923 4.680129 6.076081 9.572728 47 H 9.739506 8.541398 8.813693 10.691397 13.293354 48 H 7.736635 6.979382 6.749080 8.159678 12.007451 41 42 43 44 45 41 H 0.000000 42 H 6.043932 0.000000 43 H 10.421798 7.506741 0.000000 44 H 5.475199 4.164185 9.284019 0.000000 45 H 11.578286 9.168735 2.218197 10.171899 0.000000 46 H 8.513652 8.361941 4.797804 8.102456 4.296749 47 H 13.153899 11.222279 4.673888 11.557323 2.455818 48 H 10.571153 10.593166 6.336354 9.799000 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480758 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935727 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6126473181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 475. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1353 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 475. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2907 1152. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 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 -0.000000665 -0.000004558 -0.000002141 2 9 -0.000000439 -0.000003213 -0.000002581 3 9 0.000000446 0.000002321 -0.000003478 4 8 0.000000309 0.000002078 0.000000659 5 7 -0.000000370 -0.000001662 0.000003075 6 7 -0.000000015 -0.000000328 -0.000001139 7 7 -0.000000020 0.000000285 0.000004513 8 7 -0.000000392 -0.000001699 0.000005086 9 7 0.000000409 0.000003329 0.000003748 10 6 0.000000015 0.000000089 -0.000000483 11 6 -0.000000031 -0.000000491 -0.000002664 12 6 -0.000000356 -0.000001996 0.000001257 13 6 0.000000121 0.000000698 -0.000001291 14 6 0.000000354 0.000001633 -0.000004230 15 6 -0.000000202 -0.000001502 -0.000001948 16 6 -0.000000087 -0.000000951 -0.000002360 17 6 0.000000502 0.000002948 -0.000001050 18 6 -0.000000243 -0.000001749 -0.000000590 19 6 -0.000000004 -0.000000485 -0.000003049 20 6 0.000000615 0.000003538 -0.000001786 21 6 -0.000000489 -0.000002714 0.000003438 22 6 -0.000000629 -0.000004067 -0.000001061 23 6 0.000000342 0.000001793 -0.000002777 24 6 -0.000000122 -0.000000687 0.000000328 25 6 -0.000000111 0.000000159 0.000005673 26 6 -0.000000405 -0.000002056 0.000000875 27 6 0.000000219 0.000001736 0.000000710 28 6 -0.000000235 -0.000001048 0.000001906 29 6 0.000000271 0.000002772 0.000001458 30 6 0.000000104 0.000001389 0.000002136 31 6 0.000000619 0.000002551 0.000002848 32 1 -0.000000220 -0.000001855 -0.000003657 33 1 -0.000000391 -0.000002115 0.000002107 34 1 -0.000000590 -0.000003638 0.000000372 35 1 0.000000555 0.000002994 -0.000003268 36 1 0.000000493 0.000002357 -0.000004783 37 1 0.000000324 0.000001172 -0.000005817 38 1 0.000000303 0.000002149 0.000002221 39 1 0.000000685 0.000004277 -0.000000289 40 1 -0.000000205 -0.000001833 -0.000003831 41 1 0.000000879 0.000005297 -0.000001586 42 1 -0.000000742 -0.000004290 0.000002436 43 1 -0.000000875 -0.000005534 -0.000000798 44 1 0.000000069 0.000001436 0.000007014 45 1 -0.000000635 -0.000003927 0.000000601 46 1 0.000000456 0.000002807 0.000000248 47 1 -0.000000346 -0.000002087 0.000002174 48 1 0.000000726 0.000004680 0.000001775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007014 RMS 0.000002262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000026 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 40 Trust test= 0.00D+00 RLast= 6.67D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00112 0.00208 0.00290 0.00394 0.00496 Eigenvalues --- 0.00564 0.00979 0.01321 0.01443 0.01516 Eigenvalues --- 0.01528 0.01802 0.01886 0.02030 0.02043 Eigenvalues --- 0.02115 0.02123 0.02133 0.02156 0.02171 Eigenvalues --- 0.02175 0.02198 0.02207 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02265 0.02275 0.02367 Eigenvalues --- 0.02377 0.02459 0.02841 0.03787 0.03882 Eigenvalues --- 0.04801 0.05032 0.05191 0.05496 0.05631 Eigenvalues --- 0.05671 0.05945 0.06435 0.06669 0.07055 Eigenvalues --- 0.07759 0.08213 0.08411 0.09321 0.12266 Eigenvalues --- 0.14657 0.15698 0.15872 0.15986 0.15995 Eigenvalues --- 0.16000 0.16004 0.16006 0.16007 0.16026 Eigenvalues --- 0.16048 0.16070 0.16215 0.16785 0.17176 Eigenvalues --- 0.18003 0.19264 0.19832 0.21632 0.22107 Eigenvalues --- 0.22607 0.23027 0.23434 0.23776 0.24138 Eigenvalues --- 0.24217 0.24452 0.24749 0.24880 0.24996 Eigenvalues --- 0.25217 0.25261 0.26086 0.26347 0.27311 Eigenvalues --- 0.27677 0.28790 0.29855 0.30057 0.32224 Eigenvalues --- 0.32368 0.32945 0.33443 0.34160 0.34317 Eigenvalues --- 0.34488 0.34536 0.34605 0.34825 0.35302 Eigenvalues --- 0.35370 0.35391 0.35480 0.35549 0.35620 Eigenvalues --- 0.35674 0.35811 0.35935 0.36098 0.36428 Eigenvalues --- 0.37043 0.41509 0.41920 0.42147 0.42720 Eigenvalues --- 0.43212 0.44685 0.45121 0.45319 0.46009 Eigenvalues --- 0.46589 0.46833 0.47115 0.47363 0.47572 Eigenvalues --- 0.48084 0.48608 0.49060 0.50474 0.51002 Eigenvalues --- 0.52367 0.53299 0.54650 0.55583 0.58835 Eigenvalues --- 0.62880 0.64141 1.22291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.14818680D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12090928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 0.00000 0.00000 0.00000 0.00000 3.31968 R2 3.23348 -0.00000 0.00000 -0.00000 -0.00000 3.23348 R3 2.56593 0.00000 0.00000 0.00000 0.00000 2.56593 R4 2.53858 0.00000 0.00000 -0.00000 -0.00000 2.53858 R5 2.66688 0.00000 0.00000 0.00000 0.00000 2.66688 R6 1.84052 -0.00000 0.00000 0.00000 0.00000 1.84052 R7 2.57175 0.00000 0.00000 0.00000 0.00000 2.57175 R8 2.73715 -0.00000 0.00000 -0.00000 -0.00000 2.73715 R9 2.54394 -0.00000 0.00000 -0.00000 -0.00000 2.54394 R10 2.45781 0.00000 0.00000 -0.00000 -0.00000 2.45781 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50968 0.00000 0.00000 0.00000 0.00000 2.50968 R13 2.50310 -0.00000 0.00000 -0.00000 -0.00000 2.50310 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.20956 -0.00000 0.00000 -0.00000 -0.00000 2.20956 R16 2.94507 0.00000 0.00000 0.00000 0.00000 2.94507 R17 2.92150 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89039 -0.00000 0.00000 0.00000 0.00000 2.89039 R19 2.88150 0.00000 0.00000 0.00000 0.00000 2.88150 R20 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R21 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 R22 2.06709 -0.00000 0.00000 -0.00000 -0.00000 2.06709 R23 2.06132 -0.00000 0.00000 0.00000 0.00000 2.06132 R24 2.63601 -0.00000 0.00000 -0.00000 -0.00000 2.63601 R25 2.63915 -0.00000 0.00000 -0.00000 -0.00000 2.63915 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R28 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R29 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R30 2.62860 0.00000 0.00000 0.00000 0.00000 2.62860 R31 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R32 2.60152 -0.00000 0.00000 -0.00000 -0.00000 2.60152 R33 2.76657 -0.00000 0.00000 -0.00000 -0.00000 2.76657 R34 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R39 2.04228 -0.00000 0.00000 -0.00000 -0.00000 2.04228 R40 2.65371 -0.00000 0.00000 -0.00000 -0.00000 2.65371 R41 2.65280 0.00000 0.00000 0.00000 0.00000 2.65280 R42 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R43 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R44 2.05164 -0.00000 0.00000 -0.00000 -0.00000 2.05164 R45 2.61667 0.00000 0.00000 0.00000 0.00000 2.61667 R46 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R47 2.65437 0.00000 0.00000 0.00000 0.00000 2.65437 R48 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R49 2.65210 0.00000 0.00000 0.00000 0.00000 2.65210 R50 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R51 2.69064 0.00000 0.00000 0.00000 0.00000 2.69064 A1 1.55719 0.00000 0.00000 -0.00000 -0.00000 1.55719 A2 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A3 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A4 1.91172 0.00000 0.00000 0.00000 0.00000 1.91172 A5 2.26802 0.00000 0.00000 0.00000 0.00000 2.26802 A6 1.95172 0.00000 0.00000 0.00000 0.00000 1.95172 A7 1.77971 -0.00000 0.00000 -0.00000 -0.00000 1.77971 A8 1.78497 0.00000 0.00000 0.00000 0.00000 1.78497 A9 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A10 1.89863 -0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A12 1.92271 -0.00000 0.00000 -0.00000 -0.00000 1.92271 A13 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A14 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93741 0.00000 0.00000 0.00000 0.00000 1.93742 A16 1.95733 0.00000 0.00000 0.00000 0.00000 1.95733 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92930 -0.00000 0.00000 0.00000 0.00000 1.92930 A19 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A20 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A21 1.93298 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.056743D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755576 -1.464854 2.590329 2 9 0 -3.558750 -1.029029 1.726995 3 9 0 -6.952118 -0.992210 -1.506636 4 8 0 -0.809198 0.388078 -1.204970 5 7 0 -2.246223 1.997529 0.858425 6 7 0 1.598336 -1.026742 0.198298 7 7 0 -2.024846 2.787057 -0.227722 8 7 0 -3.926047 3.413371 0.842353 9 7 0 8.787178 0.604620 -1.729223 10 6 0 -1.522311 -0.149299 -0.112118 11 6 0 -0.843691 -1.505744 0.246131 12 6 0 -1.418487 0.829717 1.079868 13 6 0 -2.986494 -0.388299 -0.484279 14 6 0 -0.758306 -2.413766 -0.975877 15 6 0 0.514419 -1.315230 0.856705 16 6 0 -3.938907 -0.815348 0.441100 17 6 0 -3.442295 -0.174642 -1.786978 18 6 0 2.686256 -0.898610 1.033710 19 6 0 -5.272700 -1.025104 0.132715 20 6 0 -4.770223 -0.373123 -2.150415 21 6 0 -3.386299 2.376691 1.465641 22 6 0 2.412292 -1.099337 2.367822 23 6 0 -5.664276 -0.796203 -1.178534 24 6 0 3.994188 -0.576522 0.460229 25 6 0 -3.061311 3.616128 -0.181436 26 6 0 5.137386 -0.443292 1.264812 27 6 0 4.122970 -0.394200 -0.925711 28 6 0 6.367764 -0.140113 0.709614 29 6 0 5.349233 -0.090884 -1.492824 30 6 0 6.484964 0.038835 -0.678635 31 6 0 7.749041 0.349755 -1.255454 32 1 0 -1.485153 -1.973752 1.001761 33 1 0 -0.376945 1.148103 1.181587 34 1 0 -1.740455 0.372540 2.016447 35 1 0 -0.113624 -1.967407 -1.734285 36 1 0 -1.748817 -2.572399 -1.409965 37 1 0 -0.344515 -3.386254 -0.700312 38 1 0 -1.061171 1.326428 -1.272888 39 1 0 -2.720519 0.151440 -2.528265 40 1 0 -5.976265 -1.351921 0.888063 41 1 0 -5.112698 -0.205119 -3.164732 42 1 0 -3.766790 1.878330 2.346791 43 1 0 3.085524 -1.062348 3.212432 44 1 0 -3.184819 4.399619 -0.915853 45 1 0 5.066619 -0.578606 2.339703 46 1 0 3.241240 -0.494709 -1.549129 47 1 0 7.244446 -0.039996 1.340697 48 1 0 5.438418 0.047640 -2.565214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421391 0.000000 3 F 8.741686 4.687502 0.000000 4 O 4.504017 4.262000 6.303306 0.000000 5 N 4.898815 3.411333 6.056195 2.985460 0.000000 6 N 2.573713 5.378890 8.718845 3.125235 4.935850 7 N 5.809553 4.553712 6.340070 2.861453 1.360910 8 N 6.983560 4.544494 5.838150 4.801945 2.196970 9 N 9.351357 12.924248 15.821658 9.613125 11.418058 10 C 3.771297 2.881553 5.669037 1.411250 2.464725 11 C 2.838062 3.129180 6.375641 2.386094 3.822947 12 C 3.503299 2.907652 6.374206 2.405569 1.448437 13 C 4.961379 2.372287 4.139577 2.421317 2.836023 14 C 3.988747 4.131041 6.376976 2.811655 5.003807 15 C 1.756701 4.174927 7.838296 2.983910 4.312252 16 C 5.203770 1.357832 3.592269 3.735352 3.309322 17 C 6.200612 3.618224 3.614674 2.754739 3.625888 18 C 2.543859 6.284724 9.967967 4.345739 5.722560 19 C 6.524827 2.340805 2.347126 4.869223 4.338494 20 C 7.362132 4.114874 2.357623 4.142826 4.587340 21 C 5.759993 3.420084 5.735764 4.210486 1.346198 22 C 1.711086 6.005742 10.134844 5.035399 5.794016 23 C 7.474352 3.595768 1.343356 4.997500 4.861813 24 C 3.976816 7.671788 11.129374 5.174539 6.762176 25 C 6.933087 5.046488 6.175056 4.066933 2.089388 26 C 4.690505 8.728085 12.415246 6.492523 7.787197 27 C 4.984795 8.151606 11.106424 5.001622 7.033500 28 C 6.065367 10.018029 13.529859 7.446704 8.876510 29 C 6.297747 9.518378 12.334335 6.183732 8.220754 30 C 6.765581 10.382850 13.501993 7.321461 9.079243 31 C 8.184827 11.775491 14.764418 8.558474 10.348379 32 H 2.793456 2.391290 6.094521 3.302244 4.046090 33 H 3.177217 3.893746 7.418921 2.541679 2.078499 34 H 3.152068 2.313952 6.437087 3.353358 2.058496 35 H 4.439635 4.972918 6.911428 2.512431 5.195271 36 H 4.847782 3.936797 5.438813 3.112769 5.126133 37 H 3.966144 4.666866 7.074039 3.836168 5.918722 38 H 5.100615 4.559098 6.335138 0.973963 2.529272 39 H 6.394971 4.494818 4.500900 2.336719 3.886215 40 H 6.944649 2.579233 2.610797 5.840117 5.013273 41 H 8.315305 5.198324 2.598511 4.765780 5.408708 42 H 5.629209 2.979961 5.764999 4.856254 2.131095 43 H 2.444929 6.808378 11.091834 6.065149 6.582684 44 H 7.887463 6.049354 6.604043 4.671148 3.130345 45 H 4.408326 8.658826 12.625982 6.929964 7.893561 46 H 4.924919 7.566925 10.205580 4.159785 6.489978 47 H 6.759972 10.855250 14.510563 8.457237 9.718894 48 H 7.127151 10.026531 12.479073 6.403036 8.635802 6 7 8 9 10 6 N 0.000000 7 N 5.277689 0.000000 8 N 7.116756 2.269779 0.000000 9 N 7.619457 11.131819 13.271329 0.000000 10 C 3.256486 2.981290 4.402452 10.462742 0.000000 11 C 2.489021 4.477478 5.835590 10.055311 1.558465 12 C 3.650318 2.430770 3.608260 10.587599 1.545990 13 C 4.679123 3.327683 4.134660 11.880872 1.529529 14 C 2.975952 5.404851 6.877214 10.039644 2.541180 15 C 1.300616 4.944957 6.486726 8.877578 2.538952 16 C 5.546593 4.133796 4.247733 12.987680 2.567023 17 C 5.484100 3.634845 4.474509 12.254411 2.547967 18 C 1.377643 6.113087 7.896351 6.864018 4.425655 19 C 6.871349 5.021060 4.692241 14.275958 3.859067 20 C 6.819253 4.606580 4.899677 13.599136 3.841052 21 C 6.167341 2.211206 1.324584 12.709875 3.513459 22 C 2.318324 6.444307 7.928817 7.767138 4.746975 23 C 7.395563 5.195117 4.982563 14.529628 4.325691 24 C 2.451818 6.929336 8.876677 5.400143 5.562540 25 C 6.588835 1.328067 1.355368 12.322805 4.068386 26 C 3.742023 7.997523 9.858912 4.835633 6.806903 27 C 2.835010 6.957242 9.078013 4.837159 5.708862 28 C 4.878011 8.937719 10.890703 3.515127 7.932755 29 C 4.219591 8.016238 10.186446 3.515548 7.009128 30 C 5.077755 8.953932 11.049437 2.593075 8.029494 31 C 6.468331 10.125489 12.251295 1.169248 9.354904 32 H 3.324198 4.946534 5.916458 10.937416 2.137929 33 H 3.098151 2.718069 4.224056 9.630646 2.160738 34 H 4.051072 3.308635 3.924534 11.176536 2.202429 35 H 2.747824 5.341107 7.080001 9.264967 2.814488 36 H 4.022313 5.495239 6.755939 11.009203 2.758102 37 H 3.185823 6.415342 7.838501 10.018659 3.494432 38 H 3.843797 2.038254 4.127601 9.885304 1.933340 39 H 5.241638 3.566922 4.842991 11.544303 2.713653 40 H 7.612890 5.830079 5.187822 15.120763 4.720633 41 H 7.551358 5.207108 5.527960 13.997246 4.713008 42 H 6.468388 3.238560 2.155238 13.260405 3.898102 43 H 3.361249 7.264190 8.649363 7.727069 5.754862 44 H 7.318831 2.102241 2.147881 12.585400 4.909437 45 H 4.100661 8.258827 9.952185 5.639037 7.043417 46 H 2.456765 6.344113 8.506603 5.656711 4.987557 47 H 5.844425 9.816921 11.702736 3.495706 8.886993 48 H 4.851549 8.286651 10.518217 3.496184 7.382968 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527601 0.000000 14 C 1.524827 3.896423 3.051066 0.000000 15 C 1.501185 2.895984 3.861843 2.486959 0.000000 16 C 3.177267 3.076814 1.394915 3.831316 4.500524 17 C 3.557824 3.650115 1.396577 3.588225 4.893422 18 C 3.667344 4.454004 5.894472 4.266046 2.218509 19 C 4.456456 4.380916 2.452130 4.851506 5.839441 20 C 4.737501 4.807878 2.440887 4.651799 6.152867 21 C 4.798475 2.532633 3.406934 5.984633 5.405245 22 C 3.907449 4.478274 6.147109 4.791736 2.435571 23 C 5.076531 5.076488 2.796228 5.169731 6.525937 24 C 4.930959 5.626589 7.046804 5.293776 3.579340 25 C 5.597699 3.471865 4.016559 6.503429 6.179148 26 C 6.159528 6.680884 8.310221 6.607771 4.722145 27 C 5.222687 6.018975 7.123158 5.282804 4.128795 28 C 7.354239 7.855148 9.433404 7.667545 5.971950 29 C 6.586205 7.298512 8.401784 6.554773 5.513142 30 C 7.546528 8.135254 9.483076 7.653010 6.311748 31 C 8.918109 9.472468 10.788473 8.949311 7.718364 32 H 1.096122 2.805350 2.641212 2.152434 2.110209 33 H 2.852339 1.093858 3.456210 4.181746 2.639713 34 H 2.732428 1.090804 2.895707 4.205012 3.045985 35 H 2.160596 4.176845 3.508487 1.090887 2.744631 36 H 2.167869 4.228804 2.675637 1.093027 3.441003 37 H 2.163618 4.700731 4.001807 1.092196 2.729690 38 H 3.221167 2.431020 2.696119 3.764172 3.741123 39 H 3.737114 3.895379 2.130714 3.583360 4.906523 40 H 5.174849 5.056647 3.427918 5.641709 6.490863 41 H 5.616941 5.721426 3.426240 5.350694 7.004908 42 H 4.940571 2.866917 3.709640 6.205899 5.545081 43 H 4.943103 5.330464 7.140688 5.843226 3.496281 44 H 6.457895 4.455000 4.811418 7.232826 7.034615 45 H 6.338326 6.754787 8.536024 6.949146 4.844009 46 H 4.575130 5.511696 6.319011 4.473005 3.727848 47 H 8.292433 8.710387 10.398269 8.662872 6.866858 48 H 7.055605 7.804833 8.689044 6.854481 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652135 6.785244 0.000000 19 C 1.384956 2.785479 8.010791 0.000000 20 C 2.757281 1.390997 8.124891 2.426983 0.000000 21 C 3.397671 4.134242 6.913037 4.111862 4.748956 22 C 6.643089 7.238343 1.376664 8.003768 8.516476 23 C 2.366533 2.386157 8.639207 1.387480 1.386680 24 C 7.936712 7.778992 1.464004 9.283518 9.147225 25 C 4.560230 4.134350 7.409046 5.150725 4.765646 26 C 9.121185 9.110242 2.503749 10.487613 10.479952 27 C 8.187759 7.617297 2.481513 9.476124 8.977150 28 C 10.332255 10.122816 3.772778 11.688302 11.501687 29 C 9.514959 8.796846 3.758622 10.786130 10.144726 30 C 10.518579 9.991219 4.270961 11.833550 11.358480 31 C 11.867766 11.216216 5.694776 13.167497 12.572011 32 H 2.770767 3.852826 4.307854 4.000085 4.825962 33 H 4.134130 4.467482 3.687018 5.458148 5.719900 34 H 2.953978 4.202583 4.709285 4.240119 5.205598 35 H 4.548882 3.781116 4.079638 5.566839 4.939516 36 H 3.363059 2.959603 5.333197 4.146292 3.809721 37 H 4.564212 4.592552 4.287280 5.527746 5.546949 38 H 3.975716 2.861337 4.930963 5.024181 4.173199 39 H 3.352056 1.084803 6.559229 3.870233 2.149238 40 H 2.153721 3.868182 8.675596 1.082757 3.412467 41 H 3.840857 2.165498 8.884341 3.401637 1.083675 42 H 3.304116 4.626882 7.146844 3.949662 5.128429 43 H 7.555390 8.270099 2.221048 8.907634 9.536662 44 H 5.441125 4.663583 8.145032 5.906468 5.178486 45 H 9.206532 9.465426 2.733888 10.581666 10.815120 46 H 7.457770 6.695421 2.672490 8.694659 8.034916 47 H 11.246236 11.135839 4.648500 12.613826 12.516034 48 H 9.885186 8.917518 4.628395 11.097642 10.225725 21 22 23 24 25 21 C 0.000000 22 C 6.820583 0.000000 23 C 4.716789 8.826068 0.000000 24 C 8.012734 2.532715 9.798966 0.000000 25 C 2.086788 7.661244 5.219032 8.232260 0.000000 26 C 8.980302 3.012170 11.080180 1.404281 9.262243 27 C 8.353772 3.777698 9.798761 1.403800 8.261390 28 C 10.101862 4.394943 12.196948 2.426213 10.188757 29 C 9.547301 4.954512 11.040545 2.426192 9.284338 30 C 10.368477 5.211813 12.188159 2.807069 10.206645 31 C 11.640817 6.611270 13.462400 4.230895 11.344004 32 H 4.770313 4.221469 4.858536 5.680554 5.927140 33 H 3.262871 3.773325 6.107894 4.754102 3.892917 34 H 2.651190 4.419863 5.193288 6.017363 4.134756 35 H 6.310397 4.895005 5.700028 4.860511 6.502005 36 H 5.953482 5.810026 4.305724 6.361073 6.444361 37 H 6.866974 4.716292 5.936070 5.297715 7.528849 38 H 3.742835 5.586058 5.069817 5.672879 3.230256 39 H 4.620204 7.202906 3.374242 7.385683 4.198548 40 H 4.576469 8.521817 2.162633 10.009706 5.858523 41 H 5.575531 9.382656 2.144435 9.808855 5.264045 42 H 1.081463 6.859154 4.814717 8.355728 3.147947 43 H 7.534106 1.080729 9.793386 2.938762 8.437420 44 H 3.131189 8.505803 5.763096 8.842721 1.080963 45 H 8.997198 2.705070 11.295018 2.163916 9.487633 46 H 7.826752 4.049103 8.918322 2.147357 7.647988 47 H 10.902693 5.052416 13.173970 3.409877 11.040506 48 H 9.977370 5.899818 11.220730 3.410086 9.521655 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413586 2.414038 1.404632 1.403430 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423827 32 H 6.802171 6.136871 8.069442 7.515117 8.390292 33 H 5.739974 5.202753 6.882830 6.440239 7.195602 34 H 6.966723 6.604842 8.228842 7.924230 8.662121 35 H 6.236233 4.591023 7.163800 5.781215 6.977160 36 H 7.688128 6.281475 8.734272 7.519780 8.668825 37 H 6.524873 5.381599 7.588148 6.626183 7.640254 38 H 6.927765 5.473245 7.827524 6.568898 7.678228 39 H 8.745731 7.049769 9.652240 8.139518 9.390139 40 H 11.157095 10.305414 12.404651 11.641552 12.636098 41 H 11.168786 9.505079 12.116756 10.595297 11.863639 42 H 9.265255 8.838663 10.462487 10.085749 10.845985 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872597 8.739827 10.700614 9.660619 10.610250 45 H 1.085683 3.404028 2.131301 3.873758 3.391651 46 H 3.393564 1.084527 3.873345 2.147063 3.400613 47 H 2.146651 3.873717 1.084833 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785911 0.000000 33 H 8.521043 3.317596 0.000000 34 H 10.037748 2.569018 1.776978 0.000000 35 H 8.210969 3.060569 4.275284 4.710618 0.000000 36 H 9.938418 2.498864 4.737120 4.518079 1.773430 37 H 8.931494 2.488628 4.909479 4.843342 1.770745 38 H 8.864199 4.030506 2.554293 3.491569 3.458335 39 H 10.548510 4.301588 4.499853 4.654441 3.451930 40 H 13.995513 4.535381 6.139109 4.710531 6.451829 41 H 13.014513 5.800586 6.568794 6.208891 5.490226 42 H 12.162527 4.674773 3.658139 2.546088 6.692571 43 H 6.610932 5.158373 4.582479 5.174878 5.960175 44 H 11.664734 6.869204 4.780770 5.186707 7.116255 45 H 4.580654 6.830976 5.827104 6.880801 6.735061 46 H 4.595610 5.570764 4.821505 6.187305 3.668547 47 H 2.673298 8.947636 7.715082 9.019716 8.204366 48 H 2.673148 8.046440 7.004855 8.522523 5.964564 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961375 4.801125 0.000000 39 H 3.100661 4.637034 2.389561 0.000000 40 H 4.964053 6.195003 6.000117 4.952906 0.000000 41 H 4.472015 6.239275 4.726476 2.500949 4.299540 42 H 6.163962 6.979445 4.552697 5.276648 4.176624 43 H 6.856942 5.698707 6.558919 8.254636 9.359624 44 H 7.135494 8.290573 3.752580 4.567545 6.642777 45 H 8.030279 6.812117 7.364086 9.212469 11.164701 46 H 5.407109 4.683926 4.680127 6.076083 9.572728 47 H 9.739506 8.541398 8.813695 10.691400 13.293352 48 H 7.736637 6.979384 6.749079 8.159681 12.007451 41 42 43 44 45 41 H 0.000000 42 H 6.043932 0.000000 43 H 10.421799 7.506739 0.000000 44 H 5.475197 4.164185 9.284020 0.000000 45 H 11.578288 9.168734 2.218197 10.171901 0.000000 46 H 8.513655 8.361938 4.797804 8.102452 4.296749 47 H 13.153903 11.222278 4.673888 11.557325 2.455818 48 H 10.571157 10.593162 6.336354 9.798997 4.958692 46 47 48 46 H 0.000000 47 H 4.958177 0.000000 48 H 2.480758 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935728 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6126559890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3049 1952. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1353 250. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000723 -0.000004538 -0.000002110 2 9 -0.000000442 -0.000003208 -0.000002536 3 9 0.000000572 0.000002338 -0.000003449 4 8 0.000000320 0.000001997 0.000000651 5 7 -0.000000196 -0.000001572 0.000002941 6 7 -0.000000024 -0.000000317 -0.000001094 7 7 -0.000000159 0.000000331 0.000004524 8 7 -0.000000443 -0.000001577 0.000005071 9 7 0.000000369 0.000003326 0.000003760 10 6 0.000000119 0.000000123 -0.000000481 11 6 0.000000007 -0.000000520 -0.000002666 12 6 -0.000000334 -0.000001985 0.000001275 13 6 0.000000261 0.000000694 -0.000001250 14 6 0.000000378 0.000001648 -0.000004225 15 6 -0.000000132 -0.000001507 -0.000001995 16 6 -0.000000284 -0.000001020 -0.000002266 17 6 0.000000418 0.000002975 -0.000001220 18 6 -0.000000318 -0.000001730 -0.000000715 19 6 -0.000000026 -0.000000460 -0.000003171 20 6 0.000000515 0.000003504 -0.000001731 21 6 -0.000000610 -0.000002767 0.000003470 22 6 -0.000000617 -0.000004097 -0.000001035 23 6 0.000000327 0.000001788 -0.000002739 24 6 -0.000000138 -0.000000683 0.000000300 25 6 0.000000029 0.000000052 0.000005675 26 6 -0.000000377 -0.000002052 0.000000868 27 6 0.000000261 0.000001744 0.000000702 28 6 -0.000000190 -0.000001031 0.000001832 29 6 0.000000323 0.000002779 0.000001501 30 6 0.000000045 0.000001382 0.000002130 31 6 0.000000596 0.000002531 0.000002874 32 1 -0.000000229 -0.000001854 -0.000003656 33 1 -0.000000386 -0.000002131 0.000002113 34 1 -0.000000603 -0.000003655 0.000000401 35 1 0.000000554 0.000002997 -0.000003269 36 1 0.000000461 0.000002361 -0.000004793 37 1 0.000000317 0.000001179 -0.000005814 38 1 0.000000271 0.000002152 0.000002250 39 1 0.000000726 0.000004289 -0.000000301 40 1 -0.000000178 -0.000001824 -0.000003842 41 1 0.000000906 0.000005298 -0.000001573 42 1 -0.000000766 -0.000004329 0.000002487 43 1 -0.000000853 -0.000005539 -0.000000763 44 1 0.000000058 0.000001442 0.000007025 45 1 -0.000000636 -0.000003928 0.000000623 46 1 0.000000457 0.000002805 0.000000253 47 1 -0.000000357 -0.000002086 0.000002163 48 1 0.000000728 0.000004674 0.000001807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007025 RMS 0.000002262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000031 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 41 Trust test= 0.00D+00 RLast= 5.93D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 ITU= 0 Eigenvalues --- 0.00111 0.00208 0.00289 0.00393 0.00499 Eigenvalues --- 0.00563 0.00978 0.01321 0.01442 0.01515 Eigenvalues --- 0.01528 0.01802 0.01886 0.02030 0.02043 Eigenvalues --- 0.02115 0.02123 0.02133 0.02156 0.02171 Eigenvalues --- 0.02175 0.02198 0.02207 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02265 0.02275 0.02367 Eigenvalues --- 0.02377 0.02459 0.02840 0.03798 0.03880 Eigenvalues --- 0.04803 0.05032 0.05192 0.05497 0.05631 Eigenvalues --- 0.05671 0.05947 0.06435 0.06669 0.07055 Eigenvalues --- 0.07768 0.08208 0.08414 0.09323 0.12268 Eigenvalues --- 0.14657 0.15693 0.15870 0.15985 0.15995 Eigenvalues --- 0.16000 0.16004 0.16006 0.16007 0.16026 Eigenvalues --- 0.16049 0.16071 0.16214 0.16789 0.17162 Eigenvalues --- 0.17999 0.19259 0.19826 0.21629 0.22105 Eigenvalues --- 0.22612 0.23029 0.23434 0.23784 0.24140 Eigenvalues --- 0.24216 0.24460 0.24746 0.24881 0.24998 Eigenvalues --- 0.25214 0.25263 0.26087 0.26361 0.27316 Eigenvalues --- 0.27657 0.28802 0.29858 0.30059 0.32200 Eigenvalues --- 0.32372 0.32941 0.33449 0.34166 0.34317 Eigenvalues --- 0.34490 0.34534 0.34600 0.34824 0.35304 Eigenvalues --- 0.35370 0.35393 0.35482 0.35551 0.35621 Eigenvalues --- 0.35674 0.35812 0.35936 0.36101 0.36434 Eigenvalues --- 0.37057 0.41508 0.41957 0.42090 0.42727 Eigenvalues --- 0.43179 0.44777 0.45115 0.45306 0.46016 Eigenvalues --- 0.46599 0.46841 0.47108 0.47364 0.47599 Eigenvalues --- 0.48090 0.48620 0.49065 0.50462 0.51029 Eigenvalues --- 0.52354 0.53319 0.54725 0.55629 0.58836 Eigenvalues --- 0.62872 0.64145 1.22295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.71631442D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10866798D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 0.00000 0.00000 0.00000 0.00000 3.31968 R2 3.23348 0.00000 0.00000 0.00000 0.00000 3.23348 R3 2.56593 0.00000 0.00000 0.00000 0.00000 2.56593 R4 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R5 2.66688 -0.00000 0.00000 -0.00000 -0.00000 2.66688 R6 1.84052 0.00000 0.00000 0.00000 0.00000 1.84052 R7 2.57175 -0.00000 0.00000 -0.00000 -0.00000 2.57175 R8 2.73715 0.00000 0.00000 0.00000 0.00000 2.73715 R9 2.54394 0.00000 0.00000 0.00000 0.00000 2.54395 R10 2.45781 -0.00000 0.00000 -0.00000 -0.00000 2.45781 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50968 -0.00000 0.00000 -0.00000 -0.00000 2.50968 R13 2.50310 0.00000 0.00000 0.00000 0.00000 2.50310 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.20956 -0.00000 0.00000 -0.00000 -0.00000 2.20956 R16 2.94507 -0.00000 0.00000 -0.00000 -0.00000 2.94507 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92150 R18 2.89039 0.00000 0.00000 0.00000 0.00000 2.89039 R19 2.88150 -0.00000 0.00000 -0.00000 -0.00000 2.88150 R20 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R21 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 R22 2.06709 -0.00000 0.00000 -0.00000 -0.00000 2.06709 R23 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R24 2.63601 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R28 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R29 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R30 2.62860 -0.00000 0.00000 -0.00000 -0.00000 2.62860 R31 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R32 2.60152 0.00000 0.00000 0.00000 0.00000 2.60152 R33 2.76657 -0.00000 0.00000 -0.00000 -0.00000 2.76657 R34 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R35 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3.14028 D102 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D103 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.13995 -0.00000 0.00000 0.00000 0.00000 -3.13995 D106 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D107 0.00135 -0.00000 0.00000 0.00000 0.00000 0.00135 D108 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D109 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D110 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D111 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D112 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D113 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D114 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D115 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D117 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D121 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D122 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D123 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.296257D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755577 -1.464853 2.590330 2 9 0 -3.558752 -1.029030 1.726995 3 9 0 -6.952116 -0.992209 -1.506640 4 8 0 -0.809197 0.388079 -1.204967 5 7 0 -2.246224 1.997528 0.858427 6 7 0 1.598336 -1.026742 0.198299 7 7 0 -2.024845 2.787058 -0.227718 8 7 0 -3.926049 3.413370 0.842354 9 7 0 8.787178 0.604619 -1.729226 10 6 0 -1.522310 -0.149299 -0.112116 11 6 0 -0.843690 -1.505745 0.246132 12 6 0 -1.418488 0.829717 1.079871 13 6 0 -2.986494 -0.388299 -0.484279 14 6 0 -0.758307 -2.413766 -0.975876 15 6 0 0.514419 -1.315230 0.856706 16 6 0 -3.938908 -0.815348 0.441099 17 6 0 -3.442293 -0.174640 -1.786978 18 6 0 2.686256 -0.898610 1.033710 19 6 0 -5.272700 -1.025104 0.132713 20 6 0 -4.770220 -0.373122 -2.150417 21 6 0 -3.386301 2.376689 1.465641 22 6 0 2.412292 -1.099337 2.367822 23 6 0 -5.664275 -0.796202 -1.178537 24 6 0 3.994188 -0.576522 0.460228 25 6 0 -3.061311 3.616128 -0.181433 26 6 0 5.137385 -0.443287 1.264811 27 6 0 4.122970 -0.394205 -0.925712 28 6 0 6.367763 -0.140109 0.709613 29 6 0 5.349233 -0.090890 -1.492826 30 6 0 6.484963 0.038834 -0.678636 31 6 0 7.749041 0.349754 -1.255456 32 1 0 -1.485153 -1.973752 1.001763 33 1 0 -0.376946 1.148102 1.181591 34 1 0 -1.740458 0.372539 2.016449 35 1 0 -0.113624 -1.967406 -1.734284 36 1 0 -1.748817 -2.572398 -1.409964 37 1 0 -0.344515 -3.386253 -0.700312 38 1 0 -1.061170 1.326428 -1.272884 39 1 0 -2.720516 0.151442 -2.528265 40 1 0 -5.976266 -1.351921 0.888059 41 1 0 -5.112694 -0.205117 -3.164734 42 1 0 -3.766794 1.878327 2.346790 43 1 0 3.085525 -1.062348 3.212432 44 1 0 -3.184817 4.399620 -0.915849 45 1 0 5.066618 -0.578597 2.339703 46 1 0 3.241241 -0.494718 -1.549130 47 1 0 7.244445 -0.039988 1.340696 48 1 0 5.438419 0.047631 -2.565217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421394 0.000000 3 F 8.741687 4.687502 0.000000 4 O 4.504015 4.262001 6.303305 0.000000 5 N 4.898815 3.411334 6.056195 2.985460 0.000000 6 N 2.573713 5.378892 8.718844 3.125234 4.935851 7 N 5.809552 4.553713 6.340071 2.861453 1.360910 8 N 6.983560 4.544493 5.838149 4.801945 2.196970 9 N 9.351357 12.924251 15.821655 9.613123 11.418060 10 C 3.771296 2.881554 5.669037 1.411250 2.464725 11 C 2.838062 3.129181 6.375641 2.386094 3.822947 12 C 3.503298 2.907652 6.374206 2.405569 1.448437 13 C 4.961379 2.372288 4.139577 2.421316 2.836023 14 C 3.988747 4.131041 6.376975 2.811655 5.003807 15 C 1.756701 4.174929 7.838297 2.983909 4.312252 16 C 5.203772 1.357832 3.592269 3.735352 3.309322 17 C 6.200612 3.618224 3.614674 2.754739 3.625888 18 C 2.543859 6.284726 9.967967 4.345737 5.722560 19 C 6.524829 2.340805 2.347125 4.869223 4.338494 20 C 7.362133 4.114875 2.357623 4.142826 4.587339 21 C 5.759994 3.420083 5.735762 4.210485 1.346198 22 C 1.711087 6.005745 10.134845 5.035397 5.794016 23 C 7.474353 3.595768 1.343356 4.997500 4.861813 24 C 3.976816 7.671790 11.129373 5.174537 6.762177 25 C 6.933086 5.046488 6.175056 4.066933 2.089388 26 C 4.690505 8.728088 12.415245 6.492520 7.787195 27 C 4.984795 8.151608 11.106423 5.001622 7.033504 28 C 6.065367 10.018031 13.529857 7.446701 8.876509 29 C 6.297747 9.518380 12.334333 6.183732 8.220757 30 C 6.765581 10.382852 13.501991 7.321459 9.079244 31 C 8.184828 11.775493 14.764416 8.558472 10.348380 32 H 2.793456 2.391291 6.094522 3.302244 4.046090 33 H 3.177214 3.893746 7.418921 2.541680 2.078499 34 H 3.152069 2.313953 6.437086 3.353358 2.058496 35 H 4.439635 4.972917 6.911426 2.512430 5.195271 36 H 4.847783 3.936795 5.438811 3.112769 5.126133 37 H 3.966145 4.666866 7.074038 3.836168 5.918722 38 H 5.100613 4.559098 6.335138 0.973963 2.529272 39 H 6.394971 4.494818 4.500899 2.336719 3.886215 40 H 6.944652 2.579233 2.610797 5.840117 5.013273 41 H 8.315305 5.198324 2.598511 4.765780 5.408708 42 H 5.629210 2.979959 5.764996 4.856254 2.131096 43 H 2.444929 6.808381 11.091835 6.065147 6.582684 44 H 7.887462 6.049355 6.604044 4.671148 3.130345 45 H 4.408326 8.658828 12.625981 6.929959 7.893558 46 H 4.924919 7.566928 10.205579 4.159787 6.489984 47 H 6.759973 10.855252 14.510562 8.457233 9.718892 48 H 7.127151 10.026533 12.479071 6.403037 8.635808 6 7 8 9 10 6 N 0.000000 7 N 5.277689 0.000000 8 N 7.116757 2.269779 0.000000 9 N 7.619457 11.131819 13.271331 0.000000 10 C 3.256486 2.981290 4.402452 10.462742 0.000000 11 C 2.489021 4.477478 5.835590 10.055311 1.558465 12 C 3.650320 2.430770 3.608260 10.587601 1.545990 13 C 4.679122 3.327684 4.134659 11.880872 1.529529 14 C 2.975951 5.404852 6.877213 10.039644 2.541180 15 C 1.300616 4.944957 6.486726 8.877578 2.538952 16 C 5.546594 4.133797 4.247732 12.987681 2.567024 17 C 5.484099 3.634846 4.474508 12.254409 2.547967 18 C 1.377643 6.113086 7.896351 6.864019 4.425655 19 C 6.871350 5.021061 4.692240 14.275958 3.859067 20 C 6.819252 4.606581 4.899676 13.599133 3.841053 21 C 6.167342 2.211206 1.324584 12.709878 3.513459 22 C 2.318324 6.444306 7.928818 7.767138 4.746975 23 C 7.395563 5.195118 4.982562 14.529626 4.325691 24 C 2.451818 6.929336 8.876678 5.400144 5.562540 25 C 6.588835 1.328067 1.355368 12.322805 4.068386 26 C 3.742023 7.997519 9.858910 4.835633 6.806901 27 C 2.835010 6.957245 9.078017 4.837160 5.708863 28 C 4.878011 8.937716 10.890702 3.515127 7.932754 29 C 4.219591 8.016241 10.186450 3.515548 7.009129 30 C 5.077755 8.953932 11.049438 2.593075 8.029494 31 C 6.468331 10.125490 12.251297 1.169248 9.354904 32 H 3.324198 4.946534 5.916458 10.937416 2.137929 33 H 3.098153 2.718069 4.224056 9.630649 2.160738 34 H 4.051074 3.308635 3.924534 11.176540 2.202429 35 H 2.747823 5.341108 7.080000 9.264967 2.814488 36 H 4.022312 5.495240 6.755938 11.009203 2.758102 37 H 3.185822 6.415343 7.838500 10.018659 3.494432 38 H 3.843795 2.038254 4.127601 9.885302 1.933340 39 H 5.241636 3.566923 4.842990 11.544299 2.713653 40 H 7.612891 5.830080 5.187821 15.120764 4.720633 41 H 7.551356 5.207108 5.527958 13.997242 4.713008 42 H 6.468390 3.238560 2.155238 13.260409 3.898101 43 H 3.361249 7.264189 8.649364 7.727069 5.754861 44 H 7.318831 2.102241 2.147880 12.585399 4.909437 45 H 4.100661 8.258821 9.952181 5.639037 7.043414 46 H 2.456765 6.344119 8.506609 5.656711 4.987559 47 H 5.844425 9.816917 11.702733 3.495706 8.886991 48 H 4.851549 8.286656 10.518222 3.496184 7.382969 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527601 0.000000 14 C 1.524827 3.896423 3.051066 0.000000 15 C 1.501185 2.895984 3.861843 2.486959 0.000000 16 C 3.177268 3.076814 1.394915 3.831316 4.500525 17 C 3.557824 3.650115 1.396577 3.588224 4.893422 18 C 3.667344 4.454005 5.894472 4.266046 2.218509 19 C 4.456457 4.380916 2.452130 4.851505 5.839442 20 C 4.737501 4.807878 2.440887 4.651798 6.152867 21 C 4.798475 2.532633 3.406933 5.984632 5.405246 22 C 3.907449 4.478274 6.147109 4.791737 2.435571 23 C 5.076531 5.076488 2.796228 5.169730 6.525938 24 C 4.930959 5.626590 7.046803 5.293776 3.579340 25 C 5.597699 3.471865 4.016559 6.503429 6.179148 26 C 6.159528 6.680884 8.310219 6.607772 4.722145 27 C 5.222687 6.018979 7.123158 5.282803 4.128794 28 C 7.354239 7.855148 9.433403 7.667546 5.971950 29 C 6.586205 7.298516 8.401783 6.554772 5.513142 30 C 7.546528 8.135256 9.483075 7.653010 6.311748 31 C 8.918109 9.472470 10.788472 8.949311 7.718365 32 H 1.096122 2.805349 2.641213 2.152434 2.110209 33 H 2.852339 1.093858 3.456210 4.181747 2.639713 34 H 2.732428 1.090804 2.895707 4.205012 3.045987 35 H 2.160596 4.176845 3.508486 1.090887 2.744631 36 H 2.167869 4.228804 2.675636 1.093027 3.441003 37 H 2.163618 4.700731 4.001806 1.092196 2.729690 38 H 3.221166 2.431020 2.696119 3.764172 3.741122 39 H 3.737114 3.895379 2.130714 3.583360 4.906522 40 H 5.174849 5.056647 3.427918 5.641708 6.490864 41 H 5.616941 5.721425 3.426240 5.350693 7.004907 42 H 4.940571 2.866917 3.709638 6.205898 5.545083 43 H 4.943103 5.330465 7.140688 5.843226 3.496281 44 H 6.457895 4.455000 4.811419 7.232827 7.034615 45 H 6.338326 6.754785 8.536023 6.949147 4.844009 46 H 4.575129 5.511701 6.319012 4.473002 3.727848 47 H 8.292433 8.710386 10.398267 8.662873 6.866858 48 H 7.055605 7.804838 8.689044 6.854479 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652136 6.785243 0.000000 19 C 1.384956 2.785479 8.010792 0.000000 20 C 2.757281 1.390997 8.124890 2.426983 0.000000 21 C 3.397670 4.134241 6.913038 4.111860 4.748954 22 C 6.643091 7.238342 1.376664 8.003770 8.516476 23 C 2.366533 2.386157 8.639207 1.387480 1.386680 24 C 7.936713 7.778990 1.464004 9.283518 9.147223 25 C 4.560231 4.134350 7.409046 5.150725 4.765646 26 C 9.121185 9.110240 2.503749 10.487614 10.479950 27 C 8.187760 7.617296 2.481513 9.476124 8.977148 28 C 10.332256 10.122814 3.772778 11.688303 11.501684 29 C 9.514960 8.796845 3.758622 10.786130 10.144724 30 C 10.518580 9.991217 4.270961 11.833550 11.358477 31 C 11.867767 11.216214 5.694777 13.167497 12.572009 32 H 2.770768 3.852827 4.307854 4.000087 4.825963 33 H 4.134130 4.467483 3.687019 5.458148 5.719900 34 H 2.953978 4.202583 4.709287 4.240119 5.205598 35 H 4.548881 3.781114 4.079638 5.566837 4.939514 36 H 3.363057 2.959602 5.333196 4.146290 3.809720 37 H 4.564212 4.592552 4.287280 5.527745 5.546948 38 H 3.975716 2.861336 4.930961 5.024181 4.173199 39 H 3.352056 1.084803 6.559227 3.870233 2.149238 40 H 2.153721 3.868182 8.675598 1.082757 3.412467 41 H 3.840857 2.165498 8.884339 3.401637 1.083675 42 H 3.304114 4.626880 7.146846 3.949659 5.128427 43 H 7.555392 8.270099 2.221048 8.907637 9.536662 44 H 5.441126 4.663584 8.145030 5.906469 5.178487 45 H 9.206532 9.465423 2.733888 10.581667 10.815118 46 H 7.457771 6.695420 2.672490 8.694660 8.034914 47 H 11.246236 11.135836 4.648500 12.613826 12.516031 48 H 9.885187 8.917517 4.628395 11.097642 10.225723 21 22 23 24 25 21 C 0.000000 22 C 6.820584 0.000000 23 C 4.716787 8.826069 0.000000 24 C 8.012735 2.532715 9.798965 0.000000 25 C 2.086788 7.661243 5.219032 8.232260 0.000000 26 C 8.980302 3.012170 11.080179 1.404281 9.262240 27 C 8.353777 3.777698 9.798760 1.403800 8.261393 28 C 10.101862 4.394943 12.196947 2.426213 10.188754 29 C 9.547305 4.954512 11.040544 2.426192 9.284341 30 C 10.368479 5.211813 12.188157 2.807069 10.206645 31 C 11.640820 6.611270 13.462398 4.230896 11.344004 32 H 4.770313 4.221469 4.858538 5.680554 5.927140 33 H 3.262871 3.773324 6.107894 4.754104 3.892917 34 H 2.651190 4.419866 5.193287 6.017366 4.134756 35 H 6.310396 4.895005 5.700026 4.860510 6.502004 36 H 5.953480 5.810027 4.305722 6.361073 6.444361 37 H 6.866973 4.716293 5.936069 5.297715 7.528849 38 H 3.742834 5.586056 5.069816 5.672878 3.230256 39 H 4.620203 7.202905 3.374242 7.385680 4.198549 40 H 4.576467 8.521820 2.162633 10.009707 5.858523 41 H 5.575529 9.382656 2.144435 9.808853 5.264045 42 H 1.081463 6.859157 4.814714 8.355731 3.147947 43 H 7.534108 1.080729 9.793388 2.938762 8.437419 44 H 3.131189 8.505801 5.763097 8.842720 1.080963 45 H 8.997196 2.705070 11.295017 2.163916 9.487627 46 H 7.826758 4.049103 8.918321 2.147357 7.647994 47 H 10.902693 5.052416 13.173969 3.409877 11.040501 48 H 9.977375 5.899818 11.220729 3.410086 9.521660 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427048 0.000000 30 C 2.413586 2.414038 1.404633 1.403430 0.000000 31 C 3.715024 3.716261 2.451406 2.451446 1.423827 32 H 6.802171 6.136870 8.069442 7.515117 8.390292 33 H 5.739973 5.202758 6.882830 6.440244 7.195605 34 H 6.966725 6.604846 8.228844 7.924234 8.662124 35 H 6.236234 4.591022 7.163800 5.781213 6.977159 36 H 7.688128 6.281474 8.734272 7.519779 8.668824 37 H 6.524874 5.381596 7.588149 6.626180 7.640253 38 H 6.927761 5.473246 7.827520 6.568899 7.678226 39 H 8.745727 7.049767 9.652236 8.139515 9.390136 40 H 11.157097 10.305414 12.404652 11.641553 12.636098 41 H 11.168783 9.505076 12.116752 10.595294 11.863636 42 H 9.265257 8.838668 10.462489 10.085753 10.845989 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872592 8.739829 10.700610 9.660621 10.610249 45 H 1.085683 3.404028 2.131301 3.873758 3.391651 46 H 3.393564 1.084527 3.873345 2.147063 3.400613 47 H 2.146651 3.873717 1.084833 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785911 0.000000 33 H 8.521046 3.317595 0.000000 34 H 10.037752 2.569018 1.776978 0.000000 35 H 8.210968 3.060569 4.275285 4.710619 0.000000 36 H 9.938418 2.498864 4.737121 4.518078 1.773430 37 H 8.931493 2.488629 4.909480 4.843342 1.770745 38 H 8.864198 4.030506 2.554293 3.491569 3.458335 39 H 10.548506 4.301589 4.499853 4.654441 3.451928 40 H 13.995514 4.535383 6.139109 4.710531 6.451827 41 H 13.014509 5.800588 6.568794 6.208890 5.490223 42 H 12.162531 4.674773 3.658140 2.546088 6.692569 43 H 6.610933 5.158373 4.582479 5.174880 5.960175 44 H 11.664733 6.869204 4.780770 5.186707 7.116255 45 H 4.580654 6.830977 5.827100 6.880801 6.735062 46 H 4.595610 5.570763 4.821512 6.187311 3.668544 47 H 2.673298 8.947637 7.715081 9.019717 8.204366 48 H 2.673149 8.046439 7.004861 8.522529 5.964562 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961376 4.801125 0.000000 39 H 3.100662 4.637034 2.389561 0.000000 40 H 4.964051 6.195002 6.000117 4.952906 0.000000 41 H 4.472014 6.239274 4.726476 2.500949 4.299540 42 H 6.163959 6.979443 4.552696 5.276646 4.176621 43 H 6.856942 5.698708 6.558917 8.254635 9.359627 44 H 7.135495 8.290573 3.752580 4.567546 6.642778 45 H 8.030280 6.812120 7.364081 9.212465 11.164702 46 H 5.407107 4.683921 4.680131 6.076082 9.572729 47 H 9.739507 8.541400 8.813690 10.691396 13.293354 48 H 7.736635 6.979380 6.749082 8.159679 12.007452 41 42 43 44 45 41 H 0.000000 42 H 6.043929 0.000000 43 H 10.421798 7.506742 0.000000 44 H 5.475198 4.164185 9.284018 0.000000 45 H 11.578285 9.168734 2.218197 10.171894 0.000000 46 H 8.513653 8.361943 4.797804 8.102457 4.296749 47 H 13.153899 11.222279 4.673888 11.557319 2.455819 48 H 10.571154 10.593168 6.336354 9.799001 4.958692 46 47 48 46 H 0.000000 47 H 4.958177 0.000000 48 H 2.480759 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935727 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6126177175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2631 185. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1353 250. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000641 -0.000004539 -0.000002190 2 9 -0.000000454 -0.000003200 -0.000002632 3 9 0.000000393 0.000002311 -0.000003491 4 8 0.000000294 0.000002081 0.000000674 5 7 -0.000000365 -0.000001665 0.000003111 6 7 -0.000000041 -0.000000329 -0.000001183 7 7 -0.000000030 0.000000245 0.000004545 8 7 -0.000000368 -0.000001710 0.000005087 9 7 0.000000534 0.000003361 0.000003691 10 6 -0.000000018 0.000000070 -0.000000475 11 6 -0.000000041 -0.000000494 -0.000002670 12 6 -0.000000368 -0.000001995 0.000001272 13 6 0.000000071 0.000000686 -0.000001315 14 6 0.000000348 0.000001630 -0.000004232 15 6 -0.000000257 -0.000001525 -0.000001905 16 6 -0.000000017 -0.000000939 -0.000002368 17 6 0.000000545 0.000002940 -0.000000979 18 6 -0.000000250 -0.000001745 -0.000000543 19 6 0.000000034 -0.000000488 -0.000003005 20 6 0.000000652 0.000003552 -0.000001809 21 6 -0.000000469 -0.000002728 0.000003410 22 6 -0.000000635 -0.000004083 -0.000001013 23 6 0.000000335 0.000001796 -0.000002783 24 6 -0.000000080 -0.000000677 0.000000316 25 6 -0.000000155 0.000000205 0.000005668 26 6 -0.000000261 -0.000002026 0.000000864 27 6 0.000000318 0.000001765 0.000000616 28 6 -0.000000184 -0.000000997 0.000001552 29 6 0.000000591 0.000002813 0.000001643 30 6 0.000000308 0.000001440 0.000002043 31 6 -0.000000113 0.000002368 0.000003183 32 1 -0.000000198 -0.000001844 -0.000003670 33 1 -0.000000395 -0.000002107 0.000002109 34 1 -0.000000582 -0.000003623 0.000000347 35 1 0.000000553 0.000002991 -0.000003269 36 1 0.000000505 0.000002361 -0.000004780 37 1 0.000000324 0.000001171 -0.000005818 38 1 0.000000311 0.000002146 0.000002213 39 1 0.000000674 0.000004270 -0.000000280 40 1 -0.000000219 -0.000001837 -0.000003825 41 1 0.000000875 0.000005298 -0.000001596 42 1 -0.000000724 -0.000004276 0.000002406 43 1 -0.000000875 -0.000005536 -0.000000805 44 1 0.000000069 0.000001437 0.000007015 45 1 -0.000000653 -0.000003935 0.000000615 46 1 0.000000423 0.000002802 0.000000244 47 1 -0.000000440 -0.000002105 0.000002155 48 1 0.000000679 0.000004663 0.000001852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007015 RMS 0.000002262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000036 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 42 Trust test= 0.00D+00 RLast= 9.17D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 0 0 Eigenvalues --- 0.00112 0.00208 0.00290 0.00393 0.00498 Eigenvalues --- 0.00562 0.00978 0.01322 0.01441 0.01516 Eigenvalues --- 0.01527 0.01803 0.01886 0.02030 0.02043 Eigenvalues --- 0.02115 0.02123 0.02133 0.02156 0.02171 Eigenvalues --- 0.02175 0.02198 0.02207 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02265 0.02276 0.02367 Eigenvalues --- 0.02378 0.02459 0.02841 0.03806 0.03884 Eigenvalues --- 0.04804 0.05033 0.05194 0.05498 0.05631 Eigenvalues --- 0.05671 0.05949 0.06434 0.06669 0.07055 Eigenvalues --- 0.07777 0.08211 0.08418 0.09323 0.12269 Eigenvalues --- 0.14658 0.15694 0.15863 0.15985 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16026 Eigenvalues --- 0.16049 0.16073 0.16215 0.16795 0.17167 Eigenvalues --- 0.18006 0.19260 0.19814 0.21622 0.22103 Eigenvalues --- 0.22612 0.23033 0.23434 0.23777 0.24137 Eigenvalues --- 0.24221 0.24483 0.24745 0.24881 0.24999 Eigenvalues --- 0.25215 0.25259 0.26088 0.26361 0.27315 Eigenvalues --- 0.27640 0.28814 0.29857 0.30061 0.32243 Eigenvalues --- 0.32372 0.32935 0.33454 0.34165 0.34317 Eigenvalues --- 0.34489 0.34535 0.34597 0.34822 0.35307 Eigenvalues --- 0.35368 0.35391 0.35479 0.35551 0.35625 Eigenvalues --- 0.35675 0.35814 0.35936 0.36104 0.36433 Eigenvalues --- 0.37071 0.41517 0.41925 0.42181 0.42737 Eigenvalues --- 0.43165 0.44758 0.45124 0.45324 0.45988 Eigenvalues --- 0.46599 0.46847 0.47104 0.47367 0.47582 Eigenvalues --- 0.48090 0.48581 0.49075 0.50456 0.51033 Eigenvalues --- 0.52360 0.53330 0.54758 0.55645 0.58829 Eigenvalues --- 0.62874 0.64150 1.22300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-7.64071122D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12447379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 -0.00000 0.00000 -0.00000 -0.00000 3.31968 R2 3.23348 -0.00000 0.00000 -0.00000 -0.00000 3.23348 R3 2.56593 -0.00000 0.00000 -0.00000 -0.00000 2.56593 R4 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R5 2.66688 0.00000 0.00000 0.00000 0.00000 2.66688 R6 1.84052 -0.00000 0.00000 -0.00000 -0.00000 1.84052 R7 2.57175 -0.00000 0.00000 -0.00000 -0.00000 2.57175 R8 2.73715 -0.00000 0.00000 -0.00000 -0.00000 2.73715 R9 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54394 R10 2.45781 0.00000 0.00000 0.00000 0.00000 2.45781 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50968 0.00000 0.00000 0.00000 0.00000 2.50968 R13 2.50310 -0.00000 0.00000 -0.00000 -0.00000 2.50310 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.20956 0.00000 0.00000 0.00000 0.00000 2.20956 R16 2.94507 0.00000 0.00000 -0.00000 -0.00000 2.94507 R17 2.92150 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89039 -0.00000 0.00000 -0.00000 -0.00000 2.89039 R19 2.88150 0.00000 0.00000 0.00000 0.00000 2.88150 R20 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R21 2.07137 -0.00000 0.00000 -0.00000 -0.00000 2.07137 R22 2.06709 -0.00000 0.00000 -0.00000 -0.00000 2.06709 R23 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R24 2.63601 -0.00000 0.00000 -0.00000 -0.00000 2.63601 R25 2.63915 -0.00000 0.00000 -0.00000 -0.00000 2.63915 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R28 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R29 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R30 2.62860 0.00000 0.00000 0.00000 0.00000 2.62860 R31 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R32 2.60152 -0.00000 0.00000 -0.00000 -0.00000 2.60152 R33 2.76657 0.00000 0.00000 0.00000 0.00000 2.76657 R34 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R39 2.04228 -0.00000 0.00000 -0.00000 -0.00000 2.04228 R40 2.65371 -0.00000 0.00000 -0.00000 -0.00000 2.65371 R41 2.65280 0.00000 0.00000 0.00000 0.00000 2.65280 R42 2.04272 0.00000 0.00000 -0.00000 -0.00000 2.04272 R43 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R44 2.05164 0.00000 0.00000 0.00000 0.00000 2.05164 R45 2.61667 -0.00000 0.00000 -0.00000 -0.00000 2.61667 R46 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R47 2.65437 -0.00000 0.00000 -0.00000 -0.00000 2.65437 R48 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R49 2.65210 -0.00000 0.00000 -0.00000 -0.00000 2.65210 R50 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R51 2.69064 -0.00000 0.00000 -0.00000 -0.00000 2.69064 A1 1.55719 0.00000 0.00000 0.00000 0.00000 1.55719 A2 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A3 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A4 1.91172 -0.00000 0.00000 -0.00000 -0.00000 1.91172 A5 2.26802 0.00000 0.00000 0.00000 0.00000 2.26802 A6 1.95172 0.00000 0.00000 0.00000 0.00000 1.95172 A7 1.77971 0.00000 0.00000 0.00000 0.00000 1.77971 A8 1.78497 0.00000 0.00000 0.00000 0.00000 1.78497 A9 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A10 1.89863 -0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A12 1.92271 0.00000 0.00000 -0.00000 -0.00000 1.92271 A13 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93741 0.00000 0.00000 0.00000 0.00000 1.93741 A16 1.95733 0.00000 0.00000 0.00000 0.00000 1.95733 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92930 -0.00000 0.00000 -0.00000 -0.00000 1.92930 A19 1.90814 0.00000 0.00000 -0.00000 -0.00000 1.90814 A20 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A21 1.93298 -0.00000 0.00000 -0.00000 -0.00000 1.93298 A22 1.90041 -0.00000 0.00000 -0.00000 -0.00000 1.90041 A23 1.87602 0.00000 0.00000 0.00000 0.00000 1.87602 A24 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A25 1.95711 0.00000 0.00000 0.00000 0.00000 1.95711 A26 1.89990 -0.00000 0.00000 0.00000 0.00000 1.89990 A27 2.14127 -0.00000 0.00000 -0.00000 -0.00000 2.14127 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 A30 1.92473 0.00000 0.00000 0.00000 0.00000 1.92473 A31 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A32 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A33 1.89529 -0.00000 0.00000 -0.00000 -0.00000 1.89529 A34 1.89213 -0.00000 0.00000 -0.00000 -0.00000 1.89213 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98675 -0.00000 0.00000 -0.00000 -0.00000 1.98675 A37 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A38 2.18488 0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07747 -0.00000 0.00000 -0.00000 -0.00000 2.07747 A40 2.04504 -0.00000 0.00000 0.00000 0.00000 2.04504 A41 2.16061 0.00000 0.00000 0.00000 0.00000 2.16061 A42 2.13348 0.00000 0.00000 0.00000 0.00000 2.13348 A43 2.05583 -0.00000 0.00000 0.00000 0.00000 2.05583 A44 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A45 2.00088 -0.00000 0.00000 0.00000 0.00000 2.00088 A46 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A47 2.20121 0.00000 0.00000 0.00000 0.00000 2.20121 A48 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 A49 2.11316 0.00000 0.00000 0.00000 0.00000 2.11316 A50 2.12433 0.00000 0.00000 -0.00000 -0.00000 2.12433 A51 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09388 0.00000 0.00000 -0.00000 -0.00000 2.09388 A54 1.93187 0.00000 0.00000 0.00000 0.00000 1.93187 A55 2.13611 -0.00000 0.00000 -0.00000 -0.00000 2.13611 A56 2.21516 -0.00000 0.00000 -0.00000 -0.00000 2.21516 A57 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A58 2.10462 0.00000 0.00000 0.00000 0.00000 2.10462 A59 2.25029 -0.00000 0.00000 -0.00000 -0.00000 2.25029 A60 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12202 0.00000 0.00000 0.00000 0.00000 2.12202 A64 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A65 2.06992 -0.00000 0.00000 -0.00000 -0.00000 2.06992 A66 2.01624 -0.00000 0.00000 -0.00000 -0.00000 2.01624 A67 2.11527 0.00000 0.00000 0.00000 0.00000 2.11527 A68 2.15164 0.00000 0.00000 0.00000 0.00000 2.15164 A69 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A70 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A71 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A72 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A73 2.07247 0.00000 0.00000 -0.00000 -0.00000 2.07247 A74 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A75 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A76 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A77 2.08951 0.00000 0.00000 0.00000 0.00000 2.08951 A78 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A79 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A80 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A81 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A82 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A83 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A84 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14210 0.00000 0.00000 0.00000 0.00000 3.14210 D1 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D2 -3.12794 -0.00000 0.00000 -0.00000 -0.00000 -3.12794 D3 -0.00658 -0.00000 0.00000 -0.00000 -0.00000 -0.00658 D4 -3.13725 -0.00000 0.00000 -0.00000 -0.00000 -3.13725 D5 -2.87331 -0.00000 0.00000 -0.00000 -0.00000 -2.87331 D6 -0.79822 -0.00000 0.00000 -0.00000 -0.00000 -0.79822 D7 1.32580 0.00000 0.00000 -0.00000 -0.00000 1.32580 D8 3.00383 -0.00000 0.00000 0.00000 0.00000 3.00383 D9 0.01649 -0.00000 0.00000 -0.00000 -0.00000 0.01649 D10 -1.03680 0.00000 0.00000 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D103 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.13995 -0.00000 0.00000 -0.00000 -0.00000 -3.13995 D106 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D107 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D108 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D110 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D111 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D112 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D113 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D114 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D115 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D117 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D121 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00051 D122 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D123 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.348146D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755577 -1.464854 2.590330 2 9 0 -3.558750 -1.029029 1.726995 3 9 0 -6.952118 -0.992210 -1.506636 4 8 0 -0.809198 0.388078 -1.204969 5 7 0 -2.246223 1.997529 0.858424 6 7 0 1.598336 -1.026742 0.198299 7 7 0 -2.024846 2.787057 -0.227722 8 7 0 -3.926048 3.413371 0.842352 9 7 0 8.787177 0.604621 -1.729223 10 6 0 -1.522311 -0.149299 -0.112118 11 6 0 -0.843690 -1.505745 0.246131 12 6 0 -1.418487 0.829717 1.079869 13 6 0 -2.986494 -0.388299 -0.484279 14 6 0 -0.758307 -2.413766 -0.975876 15 6 0 0.514419 -1.315230 0.856705 16 6 0 -3.938907 -0.815348 0.441100 17 6 0 -3.442294 -0.174642 -1.786978 18 6 0 2.686256 -0.898610 1.033710 19 6 0 -5.272700 -1.025104 0.132715 20 6 0 -4.770222 -0.373123 -2.150415 21 6 0 -3.386299 2.376691 1.465640 22 6 0 2.412292 -1.099338 2.367823 23 6 0 -5.664276 -0.796203 -1.178534 24 6 0 3.994188 -0.576522 0.460229 25 6 0 -3.061311 3.616128 -0.181436 26 6 0 5.137386 -0.443293 1.264812 27 6 0 4.122970 -0.394199 -0.925711 28 6 0 6.367764 -0.140114 0.709613 29 6 0 5.349233 -0.090883 -1.492824 30 6 0 6.484963 0.038835 -0.678635 31 6 0 7.749040 0.349755 -1.255454 32 1 0 -1.485153 -1.973752 1.001762 33 1 0 -0.376945 1.148103 1.181588 34 1 0 -1.740456 0.372541 2.016447 35 1 0 -0.113624 -1.967407 -1.734284 36 1 0 -1.748817 -2.572399 -1.409964 37 1 0 -0.344515 -3.386254 -0.700311 38 1 0 -1.061171 1.326427 -1.272887 39 1 0 -2.720518 0.151440 -2.528265 40 1 0 -5.976265 -1.351921 0.888063 41 1 0 -5.112697 -0.205119 -3.164732 42 1 0 -3.766791 1.878330 2.346791 43 1 0 3.085524 -1.062349 3.212432 44 1 0 -3.184819 4.399618 -0.915854 45 1 0 5.066619 -0.578608 2.339702 46 1 0 3.241240 -0.494707 -1.549129 47 1 0 7.244447 -0.039998 1.340697 48 1 0 5.438418 0.047642 -2.565214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421392 0.000000 3 F 8.741686 4.687502 0.000000 4 O 4.504017 4.262000 6.303306 0.000000 5 N 4.898816 3.411334 6.056195 2.985459 0.000000 6 N 2.573713 5.378890 8.718845 3.125235 4.935850 7 N 5.809554 4.553712 6.340070 2.861453 1.360910 8 N 6.983561 4.544494 5.838150 4.801945 2.196970 9 N 9.351357 12.924248 15.821657 9.613124 11.418058 10 C 3.771297 2.881553 5.669037 1.411250 2.464725 11 C 2.838062 3.129180 6.375641 2.386094 3.822947 12 C 3.503299 2.907652 6.374206 2.405569 1.448437 13 C 4.961379 2.372287 4.139577 2.421317 2.836023 14 C 3.988747 4.131041 6.376976 2.811655 5.003807 15 C 1.756701 4.174928 7.838296 2.983910 4.312252 16 C 5.203770 1.357832 3.592269 3.735352 3.309322 17 C 6.200612 3.618224 3.614674 2.754739 3.625888 18 C 2.543859 6.284724 9.967967 4.345739 5.722560 19 C 6.524827 2.340805 2.347126 4.869223 4.338494 20 C 7.362132 4.114874 2.357623 4.142826 4.587339 21 C 5.759994 3.420084 5.735763 4.210485 1.346198 22 C 1.711086 6.005743 10.134844 5.035399 5.794016 23 C 7.474352 3.595768 1.343356 4.997500 4.861813 24 C 3.976816 7.671788 11.129374 5.174539 6.762176 25 C 6.933087 5.046488 6.175055 4.066933 2.089388 26 C 4.690505 8.728086 12.415246 6.492523 7.787198 27 C 4.984795 8.151606 11.106424 5.001621 7.033499 28 C 6.065367 10.018030 13.529859 7.446703 8.876510 29 C 6.297747 9.518378 12.334334 6.183731 8.220753 30 C 6.765581 10.382850 13.501992 7.321461 9.079243 31 C 8.184827 11.775491 14.764417 8.558473 10.348378 32 H 2.793456 2.391290 6.094521 3.302244 4.046090 33 H 3.177217 3.893746 7.418921 2.541679 2.078499 34 H 3.152069 2.313952 6.437087 3.353358 2.058496 35 H 4.439635 4.972918 6.911428 2.512431 5.195271 36 H 4.847782 3.936796 5.438813 3.112769 5.126133 37 H 3.966144 4.666866 7.074038 3.836168 5.918722 38 H 5.100615 4.559098 6.335138 0.973963 2.529272 39 H 6.394971 4.494818 4.500900 2.336719 3.886215 40 H 6.944650 2.579233 2.610797 5.840117 5.013273 41 H 8.315305 5.198324 2.598511 4.765780 5.408708 42 H 5.629209 2.979961 5.764999 4.856254 2.131095 43 H 2.444929 6.808379 11.091834 6.065149 6.582684 44 H 7.887463 6.049355 6.604043 4.671148 3.130345 45 H 4.408326 8.658827 12.625982 6.929964 7.893563 46 H 4.924919 7.566925 10.205579 4.159784 6.489977 47 H 6.759973 10.855251 14.510563 8.457237 9.718895 48 H 7.127151 10.026531 12.479072 6.403035 8.635801 6 7 8 9 10 6 N 0.000000 7 N 5.277689 0.000000 8 N 7.116757 2.269779 0.000000 9 N 7.619457 11.131818 13.271329 0.000000 10 C 3.256486 2.981290 4.402452 10.462742 0.000000 11 C 2.489021 4.477478 5.835590 10.055311 1.558465 12 C 3.650319 2.430770 3.608260 10.587599 1.545990 13 C 4.679122 3.327683 4.134659 11.880872 1.529529 14 C 2.975952 5.404851 6.877214 10.039644 2.541180 15 C 1.300616 4.944957 6.486726 8.877578 2.538952 16 C 5.546594 4.133796 4.247733 12.987680 2.567023 17 C 5.484100 3.634845 4.474509 12.254410 2.547967 18 C 1.377643 6.113087 7.896351 6.864018 4.425655 19 C 6.871349 5.021060 4.692240 14.275958 3.859067 20 C 6.819253 4.606580 4.899676 13.599135 3.841052 21 C 6.167341 2.211206 1.324584 12.709875 3.513459 22 C 2.318324 6.444308 7.928818 7.767137 4.746975 23 C 7.395563 5.195117 4.982563 14.529627 4.325691 24 C 2.451818 6.929336 8.876677 5.400143 5.562540 25 C 6.588835 1.328067 1.355368 12.322804 4.068386 26 C 3.742023 7.997523 9.858913 4.835633 6.806903 27 C 2.835010 6.957241 9.078013 4.837159 5.708861 28 C 4.878011 8.937719 10.890704 3.515127 7.932755 29 C 4.219591 8.016237 10.186445 3.515547 7.009128 30 C 5.077755 8.953932 11.049436 2.593075 8.029494 31 C 6.468331 10.125489 12.251294 1.169248 9.354903 32 H 3.324198 4.946534 5.916458 10.937416 2.137929 33 H 3.098152 2.718069 4.224056 9.630646 2.160738 34 H 4.051072 3.308635 3.924534 11.176536 2.202429 35 H 2.747824 5.341107 7.080001 9.264967 2.814488 36 H 4.022313 5.495239 6.755939 11.009203 2.758102 37 H 3.185823 6.415342 7.838500 10.018659 3.494432 38 H 3.843796 2.038254 4.127601 9.885303 1.933340 39 H 5.241638 3.566922 4.842990 11.544301 2.713653 40 H 7.612890 5.830079 5.187821 15.120763 4.720633 41 H 7.551358 5.207107 5.527959 13.997245 4.713008 42 H 6.468388 3.238560 2.155238 13.260405 3.898102 43 H 3.361249 7.264191 8.649364 7.727068 5.754862 44 H 7.318831 2.102241 2.147881 12.585399 4.909437 45 H 4.100661 8.258828 9.952187 5.639037 7.043417 46 H 2.456765 6.344111 8.506601 5.656711 4.987557 47 H 5.844425 9.816922 11.702737 3.495706 8.886993 48 H 4.851549 8.286650 10.518215 3.496183 7.382967 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527601 0.000000 14 C 1.524827 3.896423 3.051066 0.000000 15 C 1.501185 2.895984 3.861843 2.486960 0.000000 16 C 3.177267 3.076814 1.394915 3.831316 4.500524 17 C 3.557824 3.650115 1.396577 3.588225 4.893422 18 C 3.667344 4.454005 5.894472 4.266046 2.218509 19 C 4.456456 4.380916 2.452130 4.851506 5.839442 20 C 4.737501 4.807878 2.440887 4.651799 6.152867 21 C 4.798475 2.532633 3.406934 5.984632 5.405245 22 C 3.907449 4.478275 6.147109 4.791736 2.435571 23 C 5.076531 5.076488 2.796228 5.169731 6.525937 24 C 4.930959 5.626590 7.046804 5.293776 3.579340 25 C 5.597699 3.471865 4.016559 6.503429 6.179148 26 C 6.159528 6.680885 8.310221 6.607771 4.722145 27 C 5.222687 6.018975 7.123157 5.282805 4.128795 28 C 7.354239 7.855149 9.433404 7.667545 5.971950 29 C 6.586205 7.298512 8.401783 6.554774 5.513142 30 C 7.546528 8.135254 9.483075 7.653010 6.311748 31 C 8.918109 9.472468 10.788472 8.949311 7.718364 32 H 1.096122 2.805349 2.641212 2.152434 2.110209 33 H 2.852339 1.093858 3.456210 4.181746 2.639713 34 H 2.732428 1.090804 2.895707 4.205012 3.045986 35 H 2.160596 4.176845 3.508487 1.090887 2.744631 36 H 2.167869 4.228804 2.675637 1.093027 3.441003 37 H 2.163618 4.700731 4.001807 1.092196 2.729690 38 H 3.221167 2.431020 2.696119 3.764172 3.741123 39 H 3.737114 3.895379 2.130714 3.583360 4.906522 40 H 5.174849 5.056647 3.427918 5.641709 6.490863 41 H 5.616941 5.721425 3.426240 5.350694 7.004908 42 H 4.940571 2.866917 3.709639 6.205899 5.545082 43 H 4.943103 5.330465 7.140688 5.843226 3.496281 44 H 6.457895 4.455000 4.811418 7.232826 7.034615 45 H 6.338327 6.754788 8.536025 6.949146 4.844009 46 H 4.575130 5.511695 6.319011 4.473006 3.727848 47 H 8.292433 8.710388 10.398269 8.662871 6.866858 48 H 7.055605 7.804832 8.689043 6.854482 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652135 6.785244 0.000000 19 C 1.384956 2.785479 8.010791 0.000000 20 C 2.757281 1.390997 8.124891 2.426983 0.000000 21 C 3.397671 4.134242 6.913037 4.111861 4.748955 22 C 6.643089 7.238343 1.376664 8.003769 8.516476 23 C 2.366533 2.386157 8.639207 1.387480 1.386680 24 C 7.936712 7.778992 1.464004 9.283518 9.147224 25 C 4.560230 4.134349 7.409046 5.150725 4.765646 26 C 9.121185 9.110242 2.503749 10.487614 10.479952 27 C 8.187759 7.617296 2.481513 9.476123 8.977149 28 C 10.332256 10.122816 3.772778 11.688303 11.501686 29 C 9.514959 8.796846 3.758622 10.786130 10.144725 30 C 10.518579 9.991218 4.270961 11.833550 11.358479 31 C 11.867766 11.216215 5.694776 13.167497 12.572010 32 H 2.770767 3.852826 4.307854 4.000086 4.825962 33 H 4.134130 4.467483 3.687018 5.458148 5.719900 34 H 2.953978 4.202583 4.709286 4.240119 5.205598 35 H 4.548882 3.781116 4.079638 5.566839 4.939516 36 H 3.363059 2.959602 5.333196 4.146292 3.809721 37 H 4.564212 4.592552 4.287281 5.527746 5.546949 38 H 3.975716 2.861337 4.930962 5.024181 4.173199 39 H 3.352056 1.084803 6.559229 3.870233 2.149238 40 H 2.153721 3.868182 8.675597 1.082757 3.412467 41 H 3.840857 2.165498 8.884341 3.401637 1.083675 42 H 3.304116 4.626881 7.146845 3.949661 5.128429 43 H 7.555391 8.270099 2.221048 8.907635 9.536662 44 H 5.441125 4.663583 8.145032 5.906468 5.178486 45 H 9.206533 9.465426 2.733888 10.581667 10.815120 46 H 7.457770 6.695420 2.672490 8.694659 8.034915 47 H 11.246237 11.135839 4.648500 12.613826 12.516034 48 H 9.885185 8.917517 4.628395 11.097642 10.225724 21 22 23 24 25 21 C 0.000000 22 C 6.820584 0.000000 23 C 4.716788 8.826068 0.000000 24 C 8.012734 2.532715 9.798966 0.000000 25 C 2.086788 7.661244 5.219032 8.232260 0.000000 26 C 8.980304 3.012170 11.080180 1.404281 9.262244 27 C 8.353772 3.777698 9.798760 1.403800 8.261389 28 C 10.101863 4.394943 12.196948 2.426213 10.188758 29 C 9.547301 4.954512 11.040545 2.426192 9.284337 30 C 10.368477 5.211813 12.188158 2.807069 10.206644 31 C 11.640816 6.611270 13.462399 4.230895 11.344003 32 H 4.770313 4.221469 4.858537 5.680554 5.927140 33 H 3.262871 3.773326 6.107894 4.754103 3.892917 34 H 2.651190 4.419864 5.193287 6.017364 4.134756 35 H 6.310397 4.895005 5.700028 4.860511 6.502005 36 H 5.953481 5.810026 4.305723 6.361073 6.444361 37 H 6.866974 4.716292 5.936069 5.297715 7.528849 38 H 3.742834 5.586058 5.069817 5.672879 3.230256 39 H 4.620204 7.202906 3.374242 7.385682 4.198548 40 H 4.576468 8.521818 2.162633 10.009706 5.858523 41 H 5.575530 9.382656 2.144435 9.808855 5.264044 42 H 1.081463 6.859155 4.814716 8.355729 3.147947 43 H 7.534107 1.080729 9.793387 2.938762 8.437421 44 H 3.131189 8.505803 5.763096 8.842721 1.080963 45 H 8.997200 2.705070 11.295019 2.163916 9.487634 46 H 7.826751 4.049104 8.918321 2.147357 7.647986 47 H 10.902695 5.052416 13.173970 3.409877 11.040507 48 H 9.977368 5.899818 11.220729 3.410086 9.521653 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413586 2.414038 1.404632 1.403429 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423827 32 H 6.802171 6.136871 8.069442 7.515117 8.390292 33 H 5.739975 5.202753 6.882831 6.440239 7.195602 34 H 6.966724 6.604842 8.228843 7.924230 8.662121 35 H 6.236233 4.591024 7.163799 5.781215 6.977160 36 H 7.688128 6.281475 8.734272 7.519780 8.668825 37 H 6.524873 5.381600 7.588148 6.626183 7.640254 38 H 6.927765 5.473244 7.827524 6.568898 7.678227 39 H 8.745730 7.049768 9.652240 8.139517 9.390138 40 H 11.157096 10.305413 12.404651 11.641552 12.636097 41 H 11.168786 9.505078 12.116755 10.595296 11.863638 42 H 9.265256 8.838663 10.462488 10.085748 10.845985 43 H 2.895961 4.318211 4.229387 5.311078 5.282915 44 H 9.872598 8.739825 10.700614 9.660617 10.610249 45 H 1.085683 3.404028 2.131301 3.873758 3.391651 46 H 3.393564 1.084527 3.873345 2.147063 3.400613 47 H 2.146651 3.873716 1.084832 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785910 0.000000 33 H 8.521043 3.317596 0.000000 34 H 10.037748 2.569018 1.776978 0.000000 35 H 8.210968 3.060569 4.275284 4.710619 0.000000 36 H 9.938418 2.498864 4.737120 4.518079 1.773430 37 H 8.931494 2.488628 4.909479 4.843342 1.770745 38 H 8.864198 4.030506 2.554293 3.491569 3.458335 39 H 10.548508 4.301588 4.499853 4.654441 3.451930 40 H 13.995513 4.535381 6.139109 4.710531 6.451829 41 H 13.014511 5.800587 6.568794 6.208890 5.490225 42 H 12.162527 4.674773 3.658139 2.546088 6.692570 43 H 6.610932 5.158373 4.582480 5.174879 5.960175 44 H 11.664733 6.869204 4.780770 5.186707 7.116255 45 H 4.580654 6.830976 5.827105 6.880803 6.735061 46 H 4.595609 5.570764 4.821504 6.187305 3.668547 47 H 2.673298 8.947636 7.715083 9.019717 8.204365 48 H 2.673148 8.046440 7.004854 8.522523 5.964565 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961375 4.801125 0.000000 39 H 3.100661 4.637034 2.389561 0.000000 40 H 4.964052 6.195002 6.000117 4.952906 0.000000 41 H 4.472014 6.239275 4.726476 2.500949 4.299540 42 H 6.163961 6.979444 4.552696 5.276647 4.176624 43 H 6.856942 5.698707 6.558919 8.254636 9.359625 44 H 7.135494 8.290572 3.752580 4.567545 6.642778 45 H 8.030278 6.812116 7.364087 9.212469 11.164702 46 H 5.407110 4.683927 4.680126 6.076082 9.572728 47 H 9.739506 8.541398 8.813695 10.691400 13.293353 48 H 7.736637 6.979385 6.749078 8.159680 12.007451 41 42 43 44 45 41 H 0.000000 42 H 6.043931 0.000000 43 H 10.421799 7.506740 0.000000 44 H 5.475197 4.164185 9.284020 0.000000 45 H 11.578289 9.168736 2.218197 10.171903 0.000000 46 H 8.513653 8.361937 4.797804 8.102449 4.296749 47 H 13.153902 11.222279 4.673888 11.557326 2.455818 48 H 10.571155 10.593161 6.336354 9.798994 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480758 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935728 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6126691410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3249 570. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 4.21D-15 for 1628 1464. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000668 -0.000004533 -0.000002142 2 9 -0.000000472 -0.000003198 -0.000002598 3 9 0.000000410 0.000002315 -0.000003486 4 8 0.000000322 0.000002014 0.000000664 5 7 -0.000000387 -0.000001620 0.000003145 6 7 0.000000005 -0.000000300 -0.000001165 7 7 -0.000000034 0.000000260 0.000004501 8 7 -0.000000353 -0.000001698 0.000005100 9 7 0.000000428 0.000003339 0.000003735 10 6 -0.000000004 0.000000098 -0.000000490 11 6 -0.000000024 -0.000000495 -0.000002671 12 6 -0.000000330 -0.000001971 0.000001253 13 6 0.000000102 0.000000679 -0.000001349 14 6 0.000000357 0.000001644 -0.000004230 15 6 -0.000000208 -0.000001537 -0.000001927 16 6 -0.000000043 -0.000000955 -0.000002337 17 6 0.000000532 0.000002946 -0.000000999 18 6 -0.000000233 -0.000001740 -0.000000583 19 6 -0.000000004 -0.000000491 -0.000003019 20 6 0.000000636 0.000003546 -0.000001806 21 6 -0.000000500 -0.000002739 0.000003375 22 6 -0.000000639 -0.000004087 -0.000001075 23 6 0.000000365 0.000001802 -0.000002783 24 6 -0.000000128 -0.000000685 0.000000330 25 6 -0.000000154 0.000000196 0.000005686 26 6 -0.000000414 -0.000002064 0.000000874 27 6 0.000000207 0.000001736 0.000000717 28 6 -0.000000234 -0.000001050 0.000001884 29 6 0.000000296 0.000002781 0.000001471 30 6 0.000000135 0.000001401 0.000002116 31 6 0.000000571 0.000002528 0.000002881 32 1 -0.000000204 -0.000001850 -0.000003665 33 1 -0.000000380 -0.000002129 0.000002116 34 1 -0.000000590 -0.000003633 0.000000371 35 1 0.000000555 0.000002993 -0.000003268 36 1 0.000000490 0.000002361 -0.000004783 37 1 0.000000322 0.000001174 -0.000005815 38 1 0.000000286 0.000002145 0.000002237 39 1 0.000000680 0.000004279 -0.000000292 40 1 -0.000000215 -0.000001835 -0.000003831 41 1 0.000000876 0.000005295 -0.000001584 42 1 -0.000000739 -0.000004292 0.000002429 43 1 -0.000000879 -0.000005537 -0.000000800 44 1 0.000000076 0.000001438 0.000007015 45 1 -0.000000638 -0.000003924 0.000000600 46 1 0.000000450 0.000002803 0.000000248 47 1 -0.000000349 -0.000002085 0.000002176 48 1 0.000000719 0.000004675 0.000001780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007015 RMS 0.000002262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000024 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 43 Trust test= 0.00D+00 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 0 0 Eigenvalues --- 0.00112 0.00207 0.00290 0.00392 0.00499 Eigenvalues --- 0.00564 0.00978 0.01322 0.01442 0.01515 Eigenvalues --- 0.01527 0.01803 0.01886 0.02030 0.02043 Eigenvalues --- 0.02115 0.02123 0.02133 0.02156 0.02171 Eigenvalues --- 0.02175 0.02198 0.02207 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02265 0.02276 0.02366 Eigenvalues --- 0.02378 0.02459 0.02840 0.03814 0.03884 Eigenvalues --- 0.04806 0.05034 0.05192 0.05499 0.05631 Eigenvalues --- 0.05671 0.05949 0.06436 0.06668 0.07056 Eigenvalues --- 0.07776 0.08210 0.08420 0.09323 0.12271 Eigenvalues --- 0.14658 0.15696 0.15859 0.15985 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16027 Eigenvalues --- 0.16049 0.16073 0.16214 0.16800 0.17168 Eigenvalues --- 0.18002 0.19257 0.19815 0.21611 0.22102 Eigenvalues --- 0.22612 0.23035 0.23433 0.23771 0.24139 Eigenvalues --- 0.24224 0.24488 0.24742 0.24882 0.25000 Eigenvalues --- 0.25216 0.25258 0.26089 0.26369 0.27317 Eigenvalues --- 0.27623 0.28824 0.29868 0.30064 0.32219 Eigenvalues --- 0.32373 0.32939 0.33460 0.34167 0.34317 Eigenvalues --- 0.34487 0.34534 0.34593 0.34820 0.35310 Eigenvalues --- 0.35370 0.35393 0.35480 0.35551 0.35627 Eigenvalues --- 0.35676 0.35815 0.35936 0.36103 0.36439 Eigenvalues --- 0.37085 0.41520 0.41942 0.42151 0.42743 Eigenvalues --- 0.43168 0.44759 0.45142 0.45316 0.46032 Eigenvalues --- 0.46588 0.46839 0.47109 0.47372 0.47582 Eigenvalues --- 0.48098 0.48570 0.49084 0.50451 0.51041 Eigenvalues --- 0.52352 0.53341 0.54764 0.55630 0.58846 Eigenvalues --- 0.62878 0.64161 1.22309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.43626921D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11720981D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 -0.00000 0.00000 -0.00000 -0.00000 3.31968 R2 3.23348 -0.00000 0.00000 -0.00000 -0.00000 3.23348 R3 2.56593 -0.00000 0.00000 -0.00000 -0.00000 2.56593 R4 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R5 2.66688 -0.00000 0.00000 -0.00000 -0.00000 2.66688 R6 1.84052 -0.00000 0.00000 -0.00000 -0.00000 1.84052 R7 2.57175 0.00000 0.00000 0.00000 0.00000 2.57175 R8 2.73715 0.00000 0.00000 0.00000 0.00000 2.73715 R9 2.54394 -0.00000 0.00000 -0.00000 -0.00000 2.54394 R10 2.45781 0.00000 0.00000 0.00000 0.00000 2.45781 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50968 0.00000 0.00000 0.00000 0.00000 2.50968 R13 2.50310 -0.00000 0.00000 -0.00000 -0.00000 2.50310 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.20956 -0.00000 0.00000 -0.00000 -0.00000 2.20956 R16 2.94507 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.210206D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755577 -1.464854 2.590330 2 9 0 -3.558751 -1.029028 1.726995 3 9 0 -6.952117 -0.992210 -1.506639 4 8 0 -0.809197 0.388078 -1.204968 5 7 0 -2.246224 1.997529 0.858426 6 7 0 1.598336 -1.026741 0.198299 7 7 0 -2.024846 2.787057 -0.227721 8 7 0 -3.926048 3.413371 0.842354 9 7 0 8.787178 0.604619 -1.729224 10 6 0 -1.522311 -0.149298 -0.112117 11 6 0 -0.843690 -1.505744 0.246132 12 6 0 -1.418487 0.829717 1.079870 13 6 0 -2.986494 -0.388299 -0.484279 14 6 0 -0.758306 -2.413766 -0.975876 15 6 0 0.514419 -1.315230 0.856706 16 6 0 -3.938907 -0.815347 0.441099 17 6 0 -3.442294 -0.174642 -1.786978 18 6 0 2.686256 -0.898610 1.033710 19 6 0 -5.272700 -1.025104 0.132714 20 6 0 -4.770221 -0.373124 -2.150417 21 6 0 -3.386300 2.376690 1.465641 22 6 0 2.412292 -1.099337 2.367822 23 6 0 -5.664275 -0.796203 -1.178536 24 6 0 3.994188 -0.576522 0.460228 25 6 0 -3.061312 3.616128 -0.181434 26 6 0 5.137386 -0.443291 1.264811 27 6 0 4.122970 -0.394201 -0.925711 28 6 0 6.367764 -0.140112 0.709613 29 6 0 5.349233 -0.090886 -1.492824 30 6 0 6.484963 0.038835 -0.678636 31 6 0 7.749041 0.349754 -1.255455 32 1 0 -1.485153 -1.973752 1.001762 33 1 0 -0.376945 1.148103 1.181589 34 1 0 -1.740456 0.372540 2.016448 35 1 0 -0.113624 -1.967407 -1.734284 36 1 0 -1.748817 -2.572399 -1.409964 37 1 0 -0.344515 -3.386254 -0.700311 38 1 0 -1.061171 1.326428 -1.272887 39 1 0 -2.720517 0.151440 -2.528265 40 1 0 -5.976266 -1.351920 0.888061 41 1 0 -5.112695 -0.205120 -3.164733 42 1 0 -3.766791 1.878329 2.346791 43 1 0 3.085525 -1.062348 3.212432 44 1 0 -3.184819 4.399619 -0.915851 45 1 0 5.066619 -0.578604 2.339702 46 1 0 3.241240 -0.494711 -1.549129 47 1 0 7.244446 -0.039995 1.340696 48 1 0 5.438418 0.047638 -2.565215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421393 0.000000 3 F 8.741687 4.687502 0.000000 4 O 4.504016 4.262000 6.303305 0.000000 5 N 4.898815 3.411333 6.056195 2.985460 0.000000 6 N 2.573713 5.378891 8.718845 3.125234 4.935850 7 N 5.809553 4.553711 6.340070 2.861453 1.360910 8 N 6.983560 4.544492 5.838150 4.801946 2.196970 9 N 9.351357 12.924249 15.821656 9.613124 11.418059 10 C 3.771297 2.881554 5.669037 1.411250 2.464725 11 C 2.838062 3.129181 6.375641 2.386094 3.822947 12 C 3.503299 2.907652 6.374206 2.405569 1.448437 13 C 4.961379 2.372287 4.139577 2.421316 2.836024 14 C 3.988747 4.131041 6.376976 2.811655 5.003807 15 C 1.756701 4.174929 7.838296 2.983909 4.312252 16 C 5.203771 1.357832 3.592269 3.735352 3.309322 17 C 6.200612 3.618224 3.614674 2.754738 3.625889 18 C 2.543859 6.284725 9.967967 4.345738 5.722560 19 C 6.524828 2.340805 2.347126 4.869223 4.338493 20 C 7.362132 4.114874 2.357623 4.142826 4.587340 21 C 5.759993 3.420082 5.735764 4.210486 1.346198 22 C 1.711086 6.005744 10.134845 5.035398 5.794016 23 C 7.474353 3.595768 1.343356 4.997500 4.861813 24 C 3.976816 7.671789 11.129373 5.174538 6.762176 25 C 6.933087 5.046487 6.175055 4.066934 2.089388 26 C 4.690505 8.728087 12.415246 6.492522 7.787197 27 C 4.984795 8.151607 11.106423 5.001622 7.033501 28 C 6.065367 10.018031 13.529858 7.446702 8.876510 29 C 6.297747 9.518379 12.334334 6.183731 8.220755 30 C 6.765581 10.382851 13.501991 7.321460 9.079244 31 C 8.184827 11.775492 14.764417 8.558473 10.348380 32 H 2.793456 2.391291 6.094521 3.302244 4.046090 33 H 3.177216 3.893746 7.418921 2.541679 2.078499 34 H 3.152068 2.313953 6.437087 3.353358 2.058496 35 H 4.439635 4.972918 6.911427 2.512431 5.195271 36 H 4.847782 3.936797 5.438812 3.112769 5.126133 37 H 3.966144 4.666867 7.074038 3.836168 5.918722 38 H 5.100614 4.559098 6.335138 0.973963 2.529272 39 H 6.394971 4.494818 4.500900 2.336719 3.886216 40 H 6.944651 2.579233 2.610797 5.840116 5.013272 41 H 8.315305 5.198324 2.598511 4.765780 5.408708 42 H 5.629209 2.979959 5.764999 4.856254 2.131095 43 H 2.444929 6.808380 11.091835 6.065148 6.582684 44 H 7.887463 6.049353 6.604043 4.671149 3.130345 45 H 4.408326 8.658828 12.625982 6.929962 7.893561 46 H 4.924918 7.566926 10.205579 4.159785 6.489980 47 H 6.759973 10.855252 14.510563 8.457235 9.718894 48 H 7.127151 10.026532 12.479071 6.403036 8.635804 6 7 8 9 10 6 N 0.000000 7 N 5.277689 0.000000 8 N 7.116757 2.269779 0.000000 9 N 7.619457 11.131820 13.271331 0.000000 10 C 3.256486 2.981290 4.402452 10.462742 0.000000 11 C 2.489021 4.477478 5.835590 10.055311 1.558465 12 C 3.650319 2.430770 3.608260 10.587600 1.545990 13 C 4.679122 3.327683 4.134660 11.880872 1.529529 14 C 2.975952 5.404852 6.877214 10.039644 2.541180 15 C 1.300616 4.944957 6.486726 8.877578 2.538952 16 C 5.546594 4.133795 4.247732 12.987681 2.567023 17 C 5.484099 3.634845 4.474510 12.254409 2.547967 18 C 1.377643 6.113087 7.896351 6.864018 4.425655 19 C 6.871350 5.021059 4.692240 14.275958 3.859067 20 C 6.819252 4.606580 4.899678 13.599134 3.841052 21 C 6.167341 2.211206 1.324584 12.709876 3.513459 22 C 2.318324 6.444307 7.928817 7.767138 4.746975 23 C 7.395563 5.195117 4.982563 14.529627 4.325691 24 C 2.451818 6.929337 8.876677 5.400143 5.562540 25 C 6.588836 1.328067 1.355368 12.322806 4.068386 26 C 3.742023 7.997523 9.858912 4.835633 6.806902 27 C 2.835010 6.957243 9.078015 4.837159 5.708862 28 C 4.878011 8.937719 10.890704 3.515127 7.932755 29 C 4.219591 8.016239 10.186448 3.515548 7.009128 30 C 5.077755 8.953933 11.049438 2.593075 8.029494 31 C 6.468331 10.125490 12.251296 1.169248 9.354904 32 H 3.324198 4.946534 5.916458 10.937416 2.137929 33 H 3.098152 2.718069 4.224056 9.630647 2.160738 34 H 4.051072 3.308635 3.924534 11.176537 2.202429 35 H 2.747824 5.341108 7.080001 9.264967 2.814488 36 H 4.022312 5.495240 6.755939 11.009203 2.758102 37 H 3.185823 6.415343 7.838501 10.018659 3.494432 38 H 3.843796 2.038254 4.127602 9.885303 1.933340 39 H 5.241636 3.566923 4.842992 11.544300 2.713653 40 H 7.612891 5.830079 5.187820 15.120764 4.720633 41 H 7.551357 5.207108 5.527961 13.997244 4.713008 42 H 6.468388 3.238560 2.155238 13.260406 3.898102 43 H 3.361249 7.264190 8.649363 7.727069 5.754862 44 H 7.318831 2.102241 2.147881 12.585401 4.909437 45 H 4.100661 8.258826 9.952185 5.639037 7.043416 46 H 2.456765 6.344115 8.506604 5.656711 4.987558 47 H 5.844425 9.816921 11.702736 3.495706 8.886993 48 H 4.851549 8.286653 10.518218 3.496184 7.382968 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527602 0.000000 14 C 1.524827 3.896423 3.051066 0.000000 15 C 1.501185 2.895984 3.861843 2.486959 0.000000 16 C 3.177267 3.076814 1.394915 3.831316 4.500525 17 C 3.557823 3.650116 1.396577 3.588224 4.893422 18 C 3.667344 4.454005 5.894472 4.266046 2.218509 19 C 4.456457 4.380916 2.452130 4.851506 5.839442 20 C 4.737501 4.807878 2.440887 4.651798 6.152866 21 C 4.798475 2.532633 3.406934 5.984632 5.405245 22 C 3.907449 4.478274 6.147109 4.791736 2.435571 23 C 5.076531 5.076488 2.796228 5.169731 6.525937 24 C 4.930959 5.626590 7.046803 5.293776 3.579340 25 C 5.597699 3.471865 4.016559 6.503429 6.179148 26 C 6.159528 6.680885 8.310220 6.607771 4.722145 27 C 5.222687 6.018976 7.123157 5.282804 4.128795 28 C 7.354239 7.855149 9.433404 7.667545 5.971950 29 C 6.586205 7.298513 8.401783 6.554773 5.513142 30 C 7.546528 8.135254 9.483075 7.653010 6.311748 31 C 8.918109 9.472469 10.788472 8.949311 7.718364 32 H 1.096122 2.805349 2.641213 2.152434 2.110209 33 H 2.852339 1.093858 3.456210 4.181746 2.639713 34 H 2.732428 1.090804 2.895708 4.205012 3.045986 35 H 2.160596 4.176845 3.508487 1.090887 2.744631 36 H 2.167869 4.228804 2.675636 1.093027 3.441003 37 H 2.163618 4.700731 4.001807 1.092196 2.729690 38 H 3.221166 2.431020 2.696119 3.764172 3.741123 39 H 3.737113 3.895379 2.130714 3.583359 4.906522 40 H 5.174849 5.056647 3.427918 5.641709 6.490864 41 H 5.616941 5.721426 3.426240 5.350693 7.004907 42 H 4.940571 2.866916 3.709639 6.205899 5.545082 43 H 4.943103 5.330465 7.140688 5.843226 3.496281 44 H 6.457895 4.455000 4.811418 7.232827 7.034615 45 H 6.338326 6.754787 8.536024 6.949146 4.844009 46 H 4.575129 5.511697 6.319011 4.473004 3.727848 47 H 8.292433 8.710387 10.398268 8.662872 6.866858 48 H 7.055605 7.804834 8.689043 6.854481 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652136 6.785244 0.000000 19 C 1.384956 2.785479 8.010792 0.000000 20 C 2.757281 1.390997 8.124891 2.426983 0.000000 21 C 3.397670 4.134242 6.913037 4.111861 4.748956 22 C 6.643090 7.238342 1.376664 8.003770 8.516476 23 C 2.366533 2.386157 8.639207 1.387480 1.386680 24 C 7.936712 7.778991 1.464004 9.283518 9.147224 25 C 4.560230 4.134350 7.409046 5.150724 4.765647 26 C 9.121185 9.110241 2.503749 10.487614 10.479951 27 C 8.187759 7.617296 2.481513 9.476123 8.977148 28 C 10.332256 10.122815 3.772778 11.688303 11.501685 29 C 9.514959 8.796845 3.758622 10.786130 10.144724 30 C 10.518579 9.991217 4.270961 11.833550 11.358478 31 C 11.867767 11.216215 5.694776 13.167497 12.572009 32 H 2.770768 3.852826 4.307854 4.000086 4.825962 33 H 4.134130 4.467483 3.687018 5.458148 5.719900 34 H 2.953979 4.202584 4.709286 4.240119 5.205598 35 H 4.548882 3.781114 4.079638 5.566838 4.939515 36 H 3.363058 2.959602 5.333196 4.146291 3.809720 37 H 4.564212 4.592551 4.287280 5.527746 5.546948 38 H 3.975716 2.861336 4.930962 5.024181 4.173199 39 H 3.352056 1.084803 6.559227 3.870233 2.149238 40 H 2.153721 3.868182 8.675597 1.082757 3.412467 41 H 3.840857 2.165498 8.884340 3.401637 1.083675 42 H 3.304115 4.626882 7.146845 3.949661 5.128429 43 H 7.555391 8.270099 2.221048 8.907636 9.536662 44 H 5.441125 4.663584 8.145032 5.906467 5.178487 45 H 9.206532 9.465425 2.733888 10.581667 10.815119 46 H 7.457770 6.695419 2.672490 8.694659 8.034914 47 H 11.246237 11.135838 4.648500 12.613826 12.516032 48 H 9.885186 8.917516 4.628395 11.097642 10.225723 21 22 23 24 25 21 C 0.000000 22 C 6.820584 0.000000 23 C 4.716788 8.826069 0.000000 24 C 8.012734 2.532715 9.798965 0.000000 25 C 2.086788 7.661244 5.219032 8.232261 0.000000 26 C 8.980303 3.012170 11.080179 1.404281 9.262243 27 C 8.353774 3.777698 9.798760 1.403800 8.261391 28 C 10.101863 4.394943 12.196947 2.426213 10.188757 29 C 9.547302 4.954512 11.040544 2.426192 9.284339 30 C 10.368478 5.211813 12.188158 2.807069 10.206645 31 C 11.640818 6.611270 13.462399 4.230896 11.344005 32 H 4.770313 4.221469 4.858537 5.680554 5.927140 33 H 3.262871 3.773325 6.107894 4.754103 3.892917 34 H 2.651190 4.419864 5.193288 6.017364 4.134756 35 H 6.310397 4.895005 5.700027 4.860511 6.502005 36 H 5.953481 5.810026 4.305723 6.361073 6.444361 37 H 6.866973 4.716292 5.936069 5.297715 7.528849 38 H 3.742835 5.586058 5.069816 5.672879 3.230257 39 H 4.620205 7.202905 3.374242 7.385681 4.198550 40 H 4.576467 8.521819 2.162633 10.009707 5.858522 41 H 5.575531 9.382656 2.144435 9.808853 5.264046 42 H 1.081463 6.859155 4.814717 8.355729 3.147947 43 H 7.534107 1.080729 9.793387 2.938762 8.437421 44 H 3.131189 8.505803 5.763096 8.842721 1.080963 45 H 8.997198 2.705070 11.295018 2.163916 9.487632 46 H 7.826754 4.049103 8.918321 2.147357 7.647990 47 H 10.902694 5.052416 13.173969 3.409877 11.040506 48 H 9.977371 5.899818 11.220729 3.410086 9.521657 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427048 0.000000 30 C 2.413586 2.414038 1.404632 1.403430 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423827 32 H 6.802171 6.136871 8.069442 7.515117 8.390292 33 H 5.739975 5.202754 6.882831 6.440240 7.195603 34 H 6.966724 6.604843 8.228843 7.924231 8.662122 35 H 6.236233 4.591023 7.163799 5.781214 6.977159 36 H 7.688128 6.281475 8.734272 7.519779 8.668824 37 H 6.524873 5.381598 7.588149 6.626182 7.640253 38 H 6.927764 5.473245 7.827523 6.568898 7.678227 39 H 8.745729 7.049767 9.652238 8.139516 9.390137 40 H 11.157096 10.305414 12.404652 11.641553 12.636098 41 H 11.168785 9.505076 12.116754 10.595295 11.863637 42 H 9.265256 8.838665 10.462488 10.085750 10.845986 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872596 8.739828 10.700614 9.660620 10.610250 45 H 1.085683 3.404028 2.131301 3.873758 3.391651 46 H 3.393564 1.084527 3.873345 2.147063 3.400613 47 H 2.146651 3.873717 1.084833 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785911 0.000000 33 H 8.521044 3.317596 0.000000 34 H 10.037749 2.569018 1.776977 0.000000 35 H 8.210968 3.060569 4.275284 4.710619 0.000000 36 H 9.938418 2.498864 4.737120 4.518079 1.773430 37 H 8.931494 2.488628 4.909479 4.843342 1.770745 38 H 8.864199 4.030506 2.554293 3.491569 3.458335 39 H 10.548507 4.301588 4.499853 4.654441 3.451928 40 H 13.995513 4.535382 6.139109 4.710531 6.451828 41 H 13.014510 5.800587 6.568794 6.208891 5.490224 42 H 12.162529 4.674773 3.658139 2.546088 6.692570 43 H 6.610933 5.158373 4.582479 5.174879 5.960175 44 H 11.664734 6.869204 4.780770 5.186707 7.116256 45 H 4.580654 6.830976 5.827103 6.880802 6.735061 46 H 4.595610 5.570764 4.821506 6.187306 3.668546 47 H 2.673298 8.947636 7.715083 9.019717 8.204365 48 H 2.673149 8.046439 7.004856 8.522525 5.964564 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961375 4.801125 0.000000 39 H 3.100661 4.637033 2.389561 0.000000 40 H 4.964052 6.195003 6.000117 4.952906 0.000000 41 H 4.472014 6.239274 4.726475 2.500949 4.299540 42 H 6.163960 6.979444 4.552697 5.276648 4.176623 43 H 6.856942 5.698707 6.558919 8.254635 9.359626 44 H 7.135495 8.290573 3.752581 4.567547 6.642776 45 H 8.030279 6.812117 7.364085 9.212467 11.164702 46 H 5.407109 4.683925 4.680128 6.076081 9.572728 47 H 9.739506 8.541398 8.813694 10.691398 13.293354 48 H 7.736636 6.979383 6.749079 8.159679 12.007451 41 42 43 44 45 41 H 0.000000 42 H 6.043932 0.000000 43 H 10.421798 7.506740 0.000000 44 H 5.475198 4.164185 9.284020 0.000000 45 H 11.578287 9.168735 2.218197 10.171901 0.000000 46 H 8.513652 8.361939 4.797804 8.102453 4.296749 47 H 13.153901 11.222279 4.673888 11.557325 2.455818 48 H 10.571154 10.593164 6.336354 9.798998 4.958692 46 47 48 46 H 0.000000 47 H 4.958177 0.000000 48 H 2.480759 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935727 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6126398080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 976. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 976. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1301 815. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 1 cycles NFock= 1 Conv=0.91D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000621 -0.000004534 -0.000002178 2 9 -0.000000479 -0.000003202 -0.000002611 3 9 0.000000191 0.000002277 -0.000003528 4 8 0.000000297 0.000002093 0.000000694 5 7 -0.000000646 -0.000001738 0.000003444 6 7 -0.000000065 -0.000000336 -0.000001173 7 7 0.000000117 0.000000164 0.000004489 8 7 -0.000000249 -0.000001834 0.000005116 9 7 0.000000634 0.000003387 0.000003647 10 6 -0.000000161 0.000000052 -0.000000492 11 6 -0.000000043 -0.000000471 -0.000002657 12 6 -0.000000343 -0.000001956 0.000001237 13 6 -0.000000086 0.000000695 -0.000001546 14 6 0.000000329 0.000001647 -0.000004245 15 6 -0.000000276 -0.000001536 -0.000001942 16 6 0.000000319 -0.000000848 -0.000002476 17 6 0.000000616 0.000002893 -0.000000729 18 6 -0.000000146 -0.000001728 -0.000000459 19 6 -0.000000052 -0.000000553 -0.000002819 20 6 0.000000850 0.000003601 -0.000001845 21 6 -0.000000287 -0.000002732 0.000003258 22 6 -0.000000620 -0.000004078 -0.000001091 23 6 0.000000448 0.000001857 -0.000002937 24 6 -0.000000050 -0.000000674 0.000000339 25 6 -0.000000401 0.000000415 0.000005677 26 6 -0.000000359 -0.000002039 0.000000790 27 6 0.000000282 0.000001748 0.000000720 28 6 -0.000000240 -0.000001019 0.000001645 29 6 0.000000523 0.000002806 0.000001600 30 6 0.000000406 0.000001461 0.000002028 31 6 -0.000000225 0.000002339 0.000003228 32 1 -0.000000180 -0.000001849 -0.000003676 33 1 -0.000000388 -0.000002109 0.000002115 34 1 -0.000000564 -0.000003601 0.000000319 35 1 0.000000545 0.000002979 -0.000003258 36 1 0.000000535 0.000002361 -0.000004770 37 1 0.000000328 0.000001167 -0.000005820 38 1 0.000000323 0.000002115 0.000002211 39 1 0.000000597 0.000004248 -0.000000245 40 1 -0.000000269 -0.000001855 -0.000003798 41 1 0.000000837 0.000005286 -0.000001577 42 1 -0.000000698 -0.000004233 0.000002333 43 1 -0.000000899 -0.000005537 -0.000000831 44 1 0.000000094 0.000001425 0.000007007 45 1 -0.000000635 -0.000003929 0.000000587 46 1 0.000000444 0.000002809 0.000000237 47 1 -0.000000422 -0.000002102 0.000002151 48 1 0.000000688 0.000004669 0.000001832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007007 RMS 0.000002265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000065 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 44 Trust test= 0.00D+00 RLast= 4.34D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 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 0 Eigenvalues --- 0.00114 0.00207 0.00292 0.00392 0.00498 Eigenvalues --- 0.00565 0.00978 0.01324 0.01441 0.01516 Eigenvalues --- 0.01526 0.01803 0.01886 0.02030 0.02043 Eigenvalues --- 0.02115 0.02123 0.02133 0.02156 0.02171 Eigenvalues --- 0.02176 0.02198 0.02207 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02265 0.02276 0.02366 Eigenvalues --- 0.02379 0.02459 0.02841 0.03821 0.03892 Eigenvalues --- 0.04807 0.05035 0.05190 0.05500 0.05631 Eigenvalues --- 0.05671 0.05949 0.06440 0.06669 0.07055 Eigenvalues --- 0.07766 0.08217 0.08422 0.09320 0.12274 Eigenvalues --- 0.14659 0.15703 0.15851 0.15985 0.15995 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16027 Eigenvalues --- 0.16049 0.16073 0.16216 0.16812 0.17187 Eigenvalues --- 0.18000 0.19258 0.19810 0.21594 0.22100 Eigenvalues --- 0.22610 0.23032 0.23432 0.23753 0.24138 Eigenvalues --- 0.24217 0.24498 0.24742 0.24883 0.25001 Eigenvalues --- 0.25225 0.25256 0.26090 0.26340 0.27304 Eigenvalues --- 0.27638 0.28834 0.29872 0.30068 0.32243 Eigenvalues --- 0.32375 0.32945 0.33468 0.34156 0.34317 Eigenvalues --- 0.34476 0.34537 0.34592 0.34818 0.35311 Eigenvalues --- 0.35370 0.35392 0.35477 0.35550 0.35626 Eigenvalues --- 0.35679 0.35817 0.35936 0.36102 0.36435 Eigenvalues --- 0.37098 0.41513 0.41982 0.42234 0.42702 Eigenvalues --- 0.43308 0.44503 0.45184 0.45378 0.45989 Eigenvalues --- 0.46606 0.46857 0.47141 0.47397 0.47538 Eigenvalues --- 0.48106 0.48537 0.49123 0.50447 0.51003 Eigenvalues --- 0.52371 0.53348 0.54618 0.55562 0.58850 Eigenvalues --- 0.62877 0.64176 1.22335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.29318925D-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= 1.14471588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 -0.00000 0.00000 -0.00000 -0.00000 3.31968 R2 3.23348 -0.00000 0.00000 -0.00000 -0.00000 3.23348 R3 2.56593 -0.00000 0.00000 -0.00000 -0.00000 2.56593 R4 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R5 2.66688 0.00000 0.00000 0.00000 0.00000 2.66688 R6 1.84052 -0.00000 0.00000 -0.00000 -0.00000 1.84052 R7 2.57175 0.00000 0.00000 0.00000 0.00000 2.57175 R8 2.73715 -0.00000 0.00000 -0.00000 -0.00000 2.73715 R9 2.54394 -0.00000 0.00000 -0.00000 -0.00000 2.54394 R10 2.45781 0.00000 0.00000 0.00000 0.00000 2.45781 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50968 0.00000 0.00000 0.00000 0.00000 2.50968 R13 2.50310 -0.00000 0.00000 -0.00000 -0.00000 2.50310 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.20956 0.00000 0.00000 0.00000 0.00000 2.20956 R16 2.94507 0.00000 0.00000 0.00000 0.00000 2.94507 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92150 R18 2.89039 -0.00000 0.00000 -0.00000 -0.00000 2.89039 R19 2.88150 0.00000 0.00000 -0.00000 -0.00000 2.88150 R20 2.83683 -0.00000 0.00000 0.00000 0.00000 2.83683 R21 2.07137 -0.00000 0.00000 -0.00000 -0.00000 2.07137 R22 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 R23 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R24 2.63601 -0.00000 0.00000 -0.00000 -0.00000 2.63601 R25 2.63915 -0.00000 0.00000 -0.00000 -0.00000 2.63915 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R28 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R29 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R30 2.62860 -0.00000 0.00000 -0.00000 -0.00000 2.62860 R31 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R32 2.60152 -0.00000 0.00000 -0.00000 -0.00000 2.60152 R33 2.76657 -0.00000 0.00000 -0.00000 -0.00000 2.76657 R34 2.62196 0.00000 0.00000 0.00000 0.00000 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-0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.13995 0.00000 0.00000 -0.00000 -0.00000 -3.13995 D106 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D107 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D108 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D110 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D111 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D112 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D113 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D114 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D115 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D116 -0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D117 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D121 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00051 D122 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D123 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.587870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755576 -1.464852 2.590330 2 9 0 -3.558750 -1.029024 1.726996 3 9 0 -6.952118 -0.992215 -1.506636 4 8 0 -0.809199 0.388078 -1.204971 5 7 0 -2.246224 1.997530 0.858424 6 7 0 1.598336 -1.026740 0.198299 7 7 0 -2.024850 2.787057 -0.227725 8 7 0 -3.926049 3.413372 0.842354 9 7 0 8.787179 0.604618 -1.729222 10 6 0 -1.522311 -0.149297 -0.112119 11 6 0 -0.843690 -1.505743 0.246131 12 6 0 -1.418487 0.829720 1.079867 13 6 0 -2.986494 -0.388299 -0.484280 14 6 0 -0.758306 -2.413766 -0.975876 15 6 0 0.514419 -1.315227 0.856705 16 6 0 -3.938907 -0.815346 0.441100 17 6 0 -3.442295 -0.174645 -1.786978 18 6 0 2.686256 -0.898609 1.033710 19 6 0 -5.272700 -1.025104 0.132716 20 6 0 -4.770222 -0.373128 -2.150416 21 6 0 -3.386298 2.376692 1.465642 22 6 0 2.412292 -1.099336 2.367823 23 6 0 -5.664276 -0.796206 -1.178534 24 6 0 3.994188 -0.576522 0.460229 25 6 0 -3.061316 3.616128 -0.181437 26 6 0 5.137388 -0.443301 1.264811 27 6 0 4.122969 -0.394192 -0.925709 28 6 0 6.367766 -0.140123 0.709613 29 6 0 5.349232 -0.090876 -1.492822 30 6 0 6.484964 0.038834 -0.678634 31 6 0 7.749041 0.349753 -1.255453 32 1 0 -1.485153 -1.973750 1.001762 33 1 0 -0.376945 1.148106 1.181584 34 1 0 -1.740453 0.372543 2.016446 35 1 0 -0.113623 -1.967407 -1.734284 36 1 0 -1.748816 -2.572399 -1.409964 37 1 0 -0.344514 -3.386253 -0.700310 38 1 0 -1.061173 1.326427 -1.272891 39 1 0 -2.720518 0.151436 -2.528267 40 1 0 -5.976265 -1.351919 0.888064 41 1 0 -5.112697 -0.205126 -3.164733 42 1 0 -3.766787 1.878333 2.346794 43 1 0 3.085524 -1.062347 3.212432 44 1 0 -3.184825 4.399618 -0.915854 45 1 0 5.066622 -0.578622 2.339701 46 1 0 3.241238 -0.494694 -1.549127 47 1 0 7.244450 -0.040013 1.340696 48 1 0 5.438416 0.047654 -2.565212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421391 0.000000 3 F 8.741685 4.687502 0.000000 4 O 4.504018 4.262000 6.303306 0.000000 5 N 4.898816 3.411330 6.056196 2.985460 0.000000 6 N 2.573713 5.378890 8.718845 3.125236 4.935850 7 N 5.809555 4.553708 6.340069 2.861454 1.360910 8 N 6.983560 4.544490 5.838154 4.801948 2.196970 9 N 9.351356 12.924248 15.821658 9.613126 11.418060 10 C 3.771297 2.881553 5.669037 1.411250 2.464725 11 C 2.838062 3.129180 6.375640 2.386094 3.822947 12 C 3.503299 2.907651 6.374207 2.405569 1.448436 13 C 4.961379 2.372287 4.139577 2.421316 2.836024 14 C 3.988746 4.131042 6.376976 2.811655 5.003807 15 C 1.756701 4.174927 7.838296 2.983910 4.312252 16 C 5.203770 1.357832 3.592269 3.735351 3.309321 17 C 6.200611 3.618224 3.614674 2.754738 3.625890 18 C 2.543859 6.284724 9.967967 4.345741 5.722561 19 C 6.524826 2.340805 2.347126 4.869223 4.338493 20 C 7.362131 4.114874 2.357624 4.142826 4.587341 21 C 5.759992 3.420081 5.735768 4.210487 1.346197 22 C 1.711086 6.005742 10.134844 5.035400 5.794017 23 C 7.474351 3.595768 1.343357 4.997500 4.861814 24 C 3.976816 7.671788 11.129374 5.174541 6.762178 25 C 6.933088 5.046483 6.175056 4.066935 2.089388 26 C 4.690505 8.728087 12.415247 6.492527 7.787203 27 C 4.984794 8.151605 11.106424 5.001621 7.033497 28 C 6.065366 10.018030 13.529860 7.446707 8.876516 29 C 6.297747 9.518377 12.334335 6.183731 8.220752 30 C 6.765580 10.382850 13.501993 7.321463 9.079245 31 C 8.184826 11.775490 14.764418 8.558475 10.348380 32 H 2.793456 2.391291 6.094520 3.302244 4.046090 33 H 3.177219 3.893746 7.418921 2.541678 2.078499 34 H 3.152067 2.313952 6.437089 3.353357 2.058495 35 H 4.439634 4.972919 6.911428 2.512431 5.195272 36 H 4.847782 3.936799 5.438812 3.112768 5.126134 37 H 3.966143 4.666868 7.074038 3.836168 5.918722 38 H 5.100617 4.559097 6.335138 0.973963 2.529274 39 H 6.394971 4.494817 4.500900 2.336719 3.886218 40 H 6.944649 2.579234 2.610798 5.840116 5.013272 41 H 8.315304 5.198324 2.598512 4.765780 5.408710 42 H 5.629206 2.979959 5.765006 4.856256 2.131095 43 H 2.444929 6.808378 11.091834 6.065150 6.582685 44 H 7.887465 6.049350 6.604042 4.671150 3.130345 45 H 4.408325 8.658828 12.625984 6.929970 7.893571 46 H 4.924918 7.566923 10.205579 4.159780 6.489971 47 H 6.759972 10.855252 14.510565 8.457241 9.718902 48 H 7.127151 10.026529 12.479072 6.403033 8.635797 6 7 8 9 10 6 N 0.000000 7 N 5.277691 0.000000 8 N 7.116757 2.269779 0.000000 9 N 7.619457 11.131824 13.271332 0.000000 10 C 3.256486 2.981289 4.402453 10.462743 0.000000 11 C 2.489021 4.477478 5.835590 10.055311 1.558465 12 C 3.650318 2.430770 3.608260 10.587599 1.545990 13 C 4.679123 3.327681 4.134661 11.880873 1.529528 14 C 2.975952 5.404851 6.877215 10.039643 2.541180 15 C 1.300616 4.944958 6.486726 8.877578 2.538953 16 C 5.546593 4.133793 4.247732 12.987680 2.567023 17 C 5.484100 3.634845 4.474514 12.254411 2.547966 18 C 1.377643 6.113090 7.896352 6.864018 4.425656 19 C 6.871349 5.021057 4.692241 14.275958 3.859067 20 C 6.819252 4.606580 4.899683 13.599136 3.841052 21 C 6.167341 2.211206 1.324584 12.709876 3.513460 22 C 2.318324 6.444311 7.928818 7.767137 4.746976 23 C 7.395563 5.195116 4.982567 14.529628 4.325691 24 C 2.451818 6.929341 8.876679 5.400143 5.562542 25 C 6.588837 1.328067 1.355368 12.322810 4.068386 26 C 3.742023 7.997533 9.858919 4.835632 6.806906 27 C 2.835010 6.957241 9.078011 4.837159 5.708860 28 C 4.878011 8.937728 10.890710 3.515126 7.932758 29 C 4.219591 8.016237 10.186444 3.515547 7.009127 30 C 5.077755 8.953937 11.049439 2.593075 8.029495 31 C 6.468330 10.125494 12.251297 1.169249 9.354905 32 H 3.324197 4.946533 5.916457 10.937415 2.137929 33 H 3.098151 2.718069 4.224055 9.630645 2.160738 34 H 4.051070 3.308634 3.924533 11.176534 2.202429 35 H 2.747824 5.341108 7.080003 9.264966 2.814488 36 H 4.022312 5.495239 6.755941 11.009202 2.758102 37 H 3.185822 6.415342 7.838501 10.018658 3.494432 38 H 3.843798 2.038255 4.127604 9.885306 1.933340 39 H 5.241637 3.566924 4.842997 11.544303 2.713653 40 H 7.612890 5.830076 5.187820 15.120763 4.720632 41 H 7.551357 5.207108 5.527967 13.997247 4.713007 42 H 6.468387 3.238560 2.155237 13.260404 3.898103 43 H 3.361249 7.264194 8.649363 7.727068 5.754863 44 H 7.318834 2.102241 2.147881 12.585407 4.909437 45 H 4.100661 8.258841 9.952196 5.639036 7.043421 46 H 2.456765 6.344106 8.506595 5.656711 4.987554 47 H 5.844424 9.816934 11.702746 3.495706 8.886997 48 H 4.851549 8.286647 10.518211 3.496183 7.382966 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524636 2.527602 0.000000 14 C 1.524827 3.896423 3.051066 0.000000 15 C 1.501185 2.895983 3.861842 2.486959 0.000000 16 C 3.177267 3.076813 1.394914 3.831317 4.500524 17 C 3.557822 3.650116 1.396576 3.588223 4.893421 18 C 3.667345 4.454005 5.894473 4.266046 2.218509 19 C 4.456456 4.380916 2.452130 4.851506 5.839441 20 C 4.737500 4.807879 2.440886 4.651797 6.152866 21 C 4.798475 2.532633 3.406936 5.984634 5.405244 22 C 3.907449 4.478275 6.147109 4.791736 2.435571 23 C 5.076530 5.076488 2.796228 5.169730 6.525937 24 C 4.930959 5.626590 7.046804 5.293776 3.579340 25 C 5.597699 3.471865 4.016559 6.503430 6.179149 26 C 6.159528 6.680889 8.310223 6.607769 4.722145 27 C 5.222687 6.018972 7.123157 5.282806 4.128795 28 C 7.354239 7.855152 9.433406 7.667543 5.971950 29 C 6.586205 7.298510 8.401783 6.554774 5.513142 30 C 7.546528 8.135254 9.483077 7.653010 6.311748 31 C 8.918108 9.472468 10.788473 8.949310 7.718364 32 H 1.096122 2.805350 2.641212 2.152434 2.110209 33 H 2.852339 1.093858 3.456210 4.181746 2.639714 34 H 2.732427 1.090804 2.895709 4.205011 3.045983 35 H 2.160596 4.176845 3.508487 1.090887 2.744631 36 H 2.167869 4.228804 2.675637 1.093027 3.441003 37 H 2.163618 4.700731 4.001807 1.092196 2.729690 38 H 3.221167 2.431020 2.696119 3.764172 3.741124 39 H 3.737112 3.895380 2.130713 3.583358 4.906522 40 H 5.174849 5.056647 3.427918 5.641710 6.490863 41 H 5.616940 5.721427 3.426240 5.350692 7.004907 42 H 4.940571 2.866916 3.709643 6.205901 5.545080 43 H 4.943103 5.330466 7.140688 5.843225 3.496281 44 H 6.457895 4.455000 4.811418 7.232827 7.034616 45 H 6.338326 6.754794 8.536028 6.949143 4.844009 46 H 4.575130 5.511689 6.319009 4.473008 3.727848 47 H 8.292433 8.710392 10.398271 8.662869 6.866858 48 H 7.055605 7.804828 8.689042 6.854483 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652135 6.785245 0.000000 19 C 1.384956 2.785479 8.010791 0.000000 20 C 2.757281 1.390997 8.124891 2.426984 0.000000 21 C 3.397671 4.134247 6.913037 4.111863 4.748961 22 C 6.643089 7.238343 1.376664 8.003768 8.516476 23 C 2.366533 2.386157 8.639207 1.387481 1.386680 24 C 7.936712 7.778992 1.464004 9.283518 9.147225 25 C 4.560228 4.134352 7.409049 5.150723 4.765648 26 C 9.121186 9.110244 2.503749 10.487615 10.479954 27 C 8.187758 7.617296 2.481513 9.476123 8.977148 28 C 10.332256 10.122818 3.772778 11.688304 11.501688 29 C 9.514958 8.796845 3.758622 10.786130 10.144725 30 C 10.518579 9.991219 4.270961 11.833550 11.358480 31 C 11.867766 11.216216 5.694775 13.167497 12.572011 32 H 2.770767 3.852824 4.307854 4.000085 4.825960 33 H 4.134130 4.467482 3.687019 5.458148 5.719900 34 H 2.953979 4.202585 4.709284 4.240121 5.205600 35 H 4.548883 3.781115 4.079638 5.566839 4.939515 36 H 3.363060 2.959601 5.333196 4.146293 3.809719 37 H 4.564213 4.592550 4.287279 5.527746 5.546947 38 H 3.975715 2.861336 4.930965 5.024181 4.173198 39 H 3.352055 1.084803 6.559229 3.870233 2.149238 40 H 2.153722 3.868182 8.675597 1.082757 3.412468 41 H 3.840857 2.165498 8.884341 3.401637 1.083675 42 H 3.304118 4.626887 7.146843 3.949665 5.128436 43 H 7.555390 8.270099 2.221048 8.907634 9.536661 44 H 5.441122 4.663585 8.145036 5.906465 5.178487 45 H 9.206534 9.465429 2.733888 10.581668 10.815123 46 H 7.457768 6.695417 2.672490 8.694658 8.034912 47 H 11.246238 11.135842 4.648500 12.613828 12.516036 48 H 9.885184 8.917516 4.628395 11.097641 10.225723 21 22 23 24 25 21 C 0.000000 22 C 6.820583 0.000000 23 C 4.716792 8.826068 0.000000 24 C 8.012734 2.532715 9.798966 0.000000 25 C 2.086788 7.661247 5.219032 8.232265 0.000000 26 C 8.980307 3.012169 11.080181 1.404281 9.262253 27 C 8.353769 3.777697 9.798760 1.403800 8.261389 28 C 10.101867 4.394943 12.196949 2.426212 10.188767 29 C 9.547298 4.954512 11.040545 2.426191 9.284338 30 C 10.368478 5.211813 12.188159 2.807069 10.206650 31 C 11.640817 6.611269 13.462400 4.230895 11.344009 32 H 4.770313 4.221469 4.858536 5.680553 5.927140 33 H 3.262870 3.773328 6.107894 4.754104 3.892917 34 H 2.651189 4.419863 5.193290 6.017362 4.134756 35 H 6.310399 4.895005 5.700028 4.860510 6.502007 36 H 5.953483 5.810026 4.305723 6.361072 6.444362 37 H 6.866974 4.716291 5.936069 5.297714 7.528850 38 H 3.742837 5.586061 5.069816 5.672882 3.230259 39 H 4.620210 7.202906 3.374242 7.385683 4.198553 40 H 4.576469 8.521817 2.162633 10.009706 5.858520 41 H 5.575537 9.382656 2.144435 9.808855 5.264048 42 H 1.081463 6.859152 4.814723 8.355727 3.147947 43 H 7.534106 1.080729 9.793386 2.938761 8.437423 44 H 3.131189 8.505807 5.763095 8.842726 1.080963 45 H 8.997207 2.705070 11.295021 2.163916 9.487647 46 H 7.826745 4.049103 8.918320 2.147357 7.647981 47 H 10.902701 5.052416 13.173972 3.409877 11.040519 48 H 9.977364 5.899818 11.220728 3.410086 9.521651 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413586 2.414038 1.404632 1.403430 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423826 32 H 6.802170 6.136871 8.069441 7.515117 8.390292 33 H 5.739980 5.202749 6.882835 6.440235 7.195602 34 H 6.966725 6.604838 8.228843 7.924226 8.662119 35 H 6.236232 4.591025 7.163798 5.781216 6.977159 36 H 7.688126 6.281476 8.734270 7.519781 8.668824 37 H 6.524869 5.381601 7.588145 6.626185 7.640252 38 H 6.927772 5.473243 7.827530 6.568897 7.678230 39 H 8.745733 7.049767 9.652243 8.139517 9.390140 40 H 11.157096 10.305413 12.404652 11.641552 12.636098 41 H 11.168788 9.505077 12.116757 10.595296 11.863640 42 H 9.265258 8.838659 10.462490 10.085745 10.845984 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872608 8.739826 10.700625 9.660619 10.610256 45 H 1.085683 3.404027 2.131301 3.873758 3.391651 46 H 3.393563 1.084527 3.873345 2.147063 3.400613 47 H 2.146650 3.873716 1.084832 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785910 0.000000 33 H 8.521043 3.317597 0.000000 34 H 10.037746 2.569018 1.776977 0.000000 35 H 8.210968 3.060569 4.275283 4.710618 0.000000 36 H 9.938417 2.498864 4.737120 4.518079 1.773430 37 H 8.931492 2.488628 4.909479 4.843341 1.770745 38 H 8.864201 4.030506 2.554293 3.491569 3.458335 39 H 10.548510 4.301586 4.499853 4.654442 3.451928 40 H 13.995513 4.535381 6.139109 4.710533 6.451830 41 H 13.014513 5.800585 6.568794 6.208893 5.490224 42 H 12.162526 4.674773 3.658138 2.546087 6.692572 43 H 6.610932 5.158373 4.582482 5.174877 5.960174 44 H 11.664740 6.869203 4.780770 5.186707 7.116257 45 H 4.580653 6.830975 5.827113 6.880806 6.735059 46 H 4.595609 5.570764 4.821496 6.187298 3.668550 47 H 2.673298 8.947635 7.715089 9.019718 8.204363 48 H 2.673148 8.046440 7.004848 8.522518 5.964566 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961375 4.801125 0.000000 39 H 3.100658 4.637032 2.389561 0.000000 40 H 4.964054 6.195003 6.000117 4.952906 0.000000 41 H 4.472012 6.239272 4.726476 2.500948 4.299541 42 H 6.163964 6.979445 4.552698 5.276653 4.176627 43 H 6.856941 5.698706 6.558922 8.254636 9.359624 44 H 7.135495 8.290573 3.752582 4.567549 6.642774 45 H 8.030276 6.812110 7.364096 9.212473 11.164703 46 H 5.407112 4.683932 4.680121 6.076079 9.572727 47 H 9.739503 8.541392 8.813703 10.691404 13.293354 48 H 7.736639 6.979388 6.749075 8.159678 12.007451 41 42 43 44 45 41 H 0.000000 42 H 6.043939 0.000000 43 H 10.421799 7.506737 0.000000 44 H 5.475200 4.164184 9.284023 0.000000 45 H 11.578291 9.168740 2.218197 10.171917 0.000000 46 H 8.513651 8.361930 4.797804 8.102445 4.296749 47 H 13.153905 11.222282 4.673887 11.557340 2.455818 48 H 10.571155 10.593156 6.336354 9.798993 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480758 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935728 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6126290866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2633 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3001. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1415 765. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000708 -0.000004554 -0.000002103 2 9 -0.000000440 -0.000003215 -0.000002551 3 9 0.000000601 0.000002346 -0.000003443 4 8 0.000000345 0.000002005 0.000000622 5 7 -0.000000241 -0.000001581 0.000002925 6 7 -0.000000035 -0.000000316 -0.000001135 7 7 -0.000000096 0.000000378 0.000004456 8 7 -0.000000451 -0.000001573 0.000005052 9 7 0.000000331 0.000003313 0.000003779 10 6 0.000000128 0.000000138 -0.000000470 11 6 0.000000006 -0.000000504 -0.000002651 12 6 -0.000000325 -0.000001994 0.000001252 13 6 0.000000291 0.000000700 -0.000001184 14 6 0.000000382 0.000001641 -0.000004221 15 6 -0.000000120 -0.000001502 -0.000001985 16 6 -0.000000366 -0.000001036 -0.000002230 17 6 0.000000424 0.000002987 -0.000001263 18 6 -0.000000310 -0.000001751 -0.000000683 19 6 -0.000000033 -0.000000450 -0.000003215 20 6 0.000000441 0.000003488 -0.000001747 21 6 -0.000000617 -0.000002750 0.000003500 22 6 -0.000000668 -0.000004092 -0.000001026 23 6 0.000000361 0.000001770 -0.000002662 24 6 -0.000000172 -0.000000689 0.000000287 25 6 0.000000035 0.000000006 0.000005712 26 6 -0.000000349 -0.000002054 0.000000920 27 6 0.000000243 0.000001749 0.000000644 28 6 -0.000000191 -0.000001031 0.000001833 29 6 0.000000312 0.000002775 0.000001506 30 6 0.000000075 0.000001388 0.000002121 31 6 0.000000692 0.000002561 0.000002827 32 1 -0.000000239 -0.000001861 -0.000003649 33 1 -0.000000385 -0.000002143 0.000002106 34 1 -0.000000603 -0.000003667 0.000000421 35 1 0.000000561 0.000003002 -0.000003273 36 1 0.000000453 0.000002356 -0.000004798 37 1 0.000000318 0.000001180 -0.000005815 38 1 0.000000264 0.000002162 0.000002258 39 1 0.000000749 0.000004307 -0.000000334 40 1 -0.000000157 -0.000001814 -0.000003867 41 1 0.000000900 0.000005300 -0.000001581 42 1 -0.000000792 -0.000004344 0.000002531 43 1 -0.000000844 -0.000005532 -0.000000754 44 1 0.000000064 0.000001439 0.000007018 45 1 -0.000000643 -0.000003927 0.000000638 46 1 0.000000447 0.000002802 0.000000255 47 1 -0.000000355 -0.000002086 0.000002175 48 1 0.000000718 0.000004673 0.000001801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007018 RMS 0.000002263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000043 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 45 DE= 4.09D-12 DEPred=-1.59D-12 R=-2.58D+00 Trust test=-2.58D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 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 0 Eigenvalues --- 0.00112 0.00208 0.00290 0.00390 0.00501 Eigenvalues --- 0.00565 0.00978 0.01324 0.01441 0.01515 Eigenvalues --- 0.01526 0.01803 0.01886 0.02030 0.02043 Eigenvalues --- 0.02115 0.02123 0.02133 0.02157 0.02171 Eigenvalues --- 0.02176 0.02198 0.02207 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02265 0.02276 0.02365 Eigenvalues --- 0.02380 0.02459 0.02841 0.03828 0.03890 Eigenvalues --- 0.04808 0.05036 0.05188 0.05500 0.05631 Eigenvalues --- 0.05671 0.05948 0.06446 0.06670 0.07055 Eigenvalues --- 0.07760 0.08216 0.08423 0.09321 0.12279 Eigenvalues --- 0.14658 0.15701 0.15852 0.15985 0.15995 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16028 Eigenvalues --- 0.16049 0.16071 0.16212 0.16822 0.17172 Eigenvalues --- 0.17996 0.19252 0.19818 0.21576 0.22098 Eigenvalues --- 0.22611 0.23033 0.23431 0.23759 0.24142 Eigenvalues --- 0.24217 0.24486 0.24736 0.24883 0.25002 Eigenvalues --- 0.25218 0.25261 0.26091 0.26344 0.27311 Eigenvalues --- 0.27650 0.28845 0.29865 0.30069 0.32203 Eigenvalues --- 0.32378 0.32943 0.33476 0.34161 0.34317 Eigenvalues --- 0.34475 0.34535 0.34589 0.34818 0.35313 Eigenvalues --- 0.35370 0.35393 0.35479 0.35550 0.35620 Eigenvalues --- 0.35672 0.35808 0.35936 0.36103 0.36441 Eigenvalues --- 0.37111 0.41509 0.42006 0.42189 0.42686 Eigenvalues --- 0.43315 0.44489 0.45185 0.45365 0.46039 Eigenvalues --- 0.46616 0.46853 0.47141 0.47395 0.47553 Eigenvalues --- 0.48108 0.48537 0.49151 0.50469 0.50988 Eigenvalues --- 0.52343 0.53365 0.54564 0.55534 0.58861 Eigenvalues --- 0.62876 0.64175 1.22328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.08508493D-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= 1.11590662D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 0.00000 0.00000 0.00000 0.00000 3.31968 R2 3.23348 0.00000 0.00000 0.00000 0.00000 3.23348 R3 2.56593 0.00000 0.00000 0.00000 0.00000 2.56593 R4 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R5 2.66688 0.00000 0.00000 -0.00000 -0.00000 2.66688 R6 1.84052 0.00000 0.00000 0.00000 0.00000 1.84052 R7 2.57175 0.00000 0.00000 0.00000 0.00000 2.57175 R8 2.73715 0.00000 0.00000 0.00000 0.00000 2.73715 R9 2.54394 0.00000 0.00000 0.00000 0.00000 2.54394 R10 2.45781 -0.00000 0.00000 -0.00000 -0.00000 2.45781 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50968 -0.00000 0.00000 -0.00000 -0.00000 2.50968 R13 2.50310 0.00000 0.00000 0.00000 0.00000 2.50310 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.20956 -0.00000 0.00000 -0.00000 -0.00000 2.20956 R16 2.94507 -0.00000 0.00000 0.00000 0.00000 2.94507 R17 2.92150 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89039 0.00000 0.00000 0.00000 0.00000 2.89039 R19 2.88150 -0.00000 0.00000 -0.00000 -0.00000 2.88150 R20 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R21 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 R22 2.06709 -0.00000 0.00000 -0.00000 -0.00000 2.06709 R23 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R24 2.63601 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R28 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R29 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R30 2.62860 0.00000 0.00000 0.00000 0.00000 2.62860 R31 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R32 2.60152 0.00000 0.00000 0.00000 0.00000 2.60152 R33 2.76657 0.00000 0.00000 0.00000 0.00000 2.76657 R34 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R39 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R40 2.65371 0.00000 0.00000 0.00000 0.00000 2.65371 R41 2.65280 0.00000 0.00000 0.00000 0.00000 2.65280 R42 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R43 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R44 2.05164 0.00000 0.00000 0.00000 0.00000 2.05164 R45 2.61667 0.00000 0.00000 0.00000 0.00000 2.61667 R46 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R47 2.65437 0.00000 0.00000 0.00000 0.00000 2.65437 R48 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R49 2.65210 0.00000 0.00000 0.00000 0.00000 2.65210 R50 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R51 2.69064 0.00000 0.00000 0.00000 0.00000 2.69064 A1 1.55719 -0.00000 0.00000 -0.00000 -0.00000 1.55719 A2 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A3 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A4 1.91172 0.00000 0.00000 0.00000 0.00000 1.91172 A5 2.26802 -0.00000 0.00000 -0.00000 -0.00000 2.26802 A6 1.95172 -0.00000 0.00000 -0.00000 -0.00000 1.95172 A7 1.77971 -0.00000 0.00000 -0.00000 -0.00000 1.77971 A8 1.78497 -0.00000 0.00000 -0.00000 -0.00000 1.78497 A9 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93349 -0.00000 0.00000 0.00000 0.00000 1.93349 A12 1.92271 -0.00000 0.00000 0.00000 0.00000 1.92271 A13 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93742 0.00000 0.00000 -0.00000 -0.00000 1.93742 A16 1.95733 -0.00000 0.00000 -0.00000 -0.00000 1.95733 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A19 1.90814 -0.00000 0.00000 0.00000 0.00000 1.90814 A20 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A21 1.93298 -0.00000 0.00000 -0.00000 -0.00000 1.93298 A22 1.90041 0.00000 0.00000 0.00000 0.00000 1.90041 A23 1.87602 0.00000 0.00000 0.00000 0.00000 1.87602 A24 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A25 1.95711 0.00000 0.00000 -0.00000 -0.00000 1.95711 A26 1.89990 -0.00000 0.00000 0.00000 0.00000 1.89990 A27 2.14127 0.00000 0.00000 0.00000 0.00000 2.14127 A28 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.02952 -0.00000 0.00000 -0.00000 -0.00000 2.02952 A30 1.92473 -0.00000 0.00000 -0.00000 -0.00000 1.92473 A31 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A32 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A33 1.89529 0.00000 0.00000 0.00000 0.00000 1.89529 A34 1.89213 0.00000 0.00000 0.00000 0.00000 1.89213 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98675 0.00000 0.00000 0.00000 0.00000 1.98675 A37 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07747 0.00000 0.00000 0.00000 0.00000 2.07747 A40 2.04504 0.00000 0.00000 0.00000 0.00000 2.04504 A41 2.16061 -0.00000 0.00000 -0.00000 -0.00000 2.16061 A42 2.13348 -0.00000 0.00000 -0.00000 -0.00000 2.13348 A43 2.05583 0.00000 0.00000 -0.00000 -0.00000 2.05583 A44 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A45 2.00088 -0.00000 0.00000 -0.00000 -0.00000 2.00088 A46 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A47 2.20121 0.00000 0.00000 0.00000 0.00000 2.20121 A48 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A49 2.11316 -0.00000 0.00000 -0.00000 -0.00000 2.11316 A50 2.12433 -0.00000 0.00000 0.00000 0.00000 2.12433 A51 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A54 1.93187 -0.00000 0.00000 -0.00000 -0.00000 1.93187 A55 2.13611 0.00000 0.00000 0.00000 0.00000 2.13611 A56 2.21516 0.00000 0.00000 0.00000 0.00000 2.21516 A57 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A58 2.10462 -0.00000 0.00000 -0.00000 -0.00000 2.10462 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0.00000 0.00000 0.00000 -3.14131 D120 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D121 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D122 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D123 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.747768D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755577 -1.464853 2.590330 2 9 0 -3.558751 -1.029028 1.726995 3 9 0 -6.952117 -0.992211 -1.506639 4 8 0 -0.809197 0.388078 -1.204968 5 7 0 -2.246224 1.997529 0.858426 6 7 0 1.598336 -1.026741 0.198299 7 7 0 -2.024847 2.787057 -0.227720 8 7 0 -3.926048 3.413371 0.842355 9 7 0 8.787178 0.604618 -1.729224 10 6 0 -1.522311 -0.149298 -0.112118 11 6 0 -0.843691 -1.505744 0.246131 12 6 0 -1.418487 0.829717 1.079869 13 6 0 -2.986494 -0.388299 -0.484279 14 6 0 -0.758306 -2.413766 -0.975876 15 6 0 0.514419 -1.315229 0.856705 16 6 0 -3.938907 -0.815347 0.441099 17 6 0 -3.442293 -0.174642 -1.786978 18 6 0 2.686256 -0.898609 1.033710 19 6 0 -5.272700 -1.025104 0.132714 20 6 0 -4.770221 -0.373124 -2.150417 21 6 0 -3.386300 2.376690 1.465643 22 6 0 2.412292 -1.099336 2.367822 23 6 0 -5.664275 -0.796203 -1.178536 24 6 0 3.994188 -0.576522 0.460228 25 6 0 -3.061312 3.616128 -0.181433 26 6 0 5.137386 -0.443290 1.264812 27 6 0 4.122970 -0.394202 -0.925711 28 6 0 6.367763 -0.140112 0.709613 29 6 0 5.349233 -0.090887 -1.492825 30 6 0 6.484964 0.038834 -0.678636 31 6 0 7.749041 0.349754 -1.255455 32 1 0 -1.485153 -1.973752 1.001762 33 1 0 -0.376945 1.148103 1.181588 34 1 0 -1.740455 0.372540 2.016448 35 1 0 -0.113624 -1.967407 -1.734284 36 1 0 -1.748817 -2.572399 -1.409964 37 1 0 -0.344514 -3.386253 -0.700311 38 1 0 -1.061171 1.326428 -1.272887 39 1 0 -2.720517 0.151440 -2.528266 40 1 0 -5.976266 -1.351920 0.888061 41 1 0 -5.112695 -0.205120 -3.164734 42 1 0 -3.766791 1.878329 2.346793 43 1 0 3.085524 -1.062347 3.212432 44 1 0 -3.184820 4.399619 -0.915850 45 1 0 5.066618 -0.578602 2.339702 46 1 0 3.241241 -0.494712 -1.549129 47 1 0 7.244446 -0.039994 1.340697 48 1 0 5.438418 0.047636 -2.565215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421393 0.000000 3 F 8.741686 4.687502 0.000000 4 O 4.504016 4.262000 6.303306 0.000000 5 N 4.898814 3.411332 6.056195 2.985460 0.000000 6 N 2.573713 5.378891 8.718844 3.125234 4.935850 7 N 5.809552 4.553710 6.340070 2.861454 1.360910 8 N 6.983559 4.544491 5.838151 4.801946 2.196970 9 N 9.351357 12.924249 15.821656 9.613124 11.418060 10 C 3.771296 2.881553 5.669037 1.411250 2.464725 11 C 2.838062 3.129181 6.375641 2.386094 3.822947 12 C 3.503298 2.907651 6.374206 2.405569 1.448437 13 C 4.961379 2.372287 4.139577 2.421316 2.836024 14 C 3.988747 4.131042 6.376975 2.811655 5.003807 15 C 1.756701 4.174929 7.838296 2.983909 4.312252 16 C 5.203771 1.357832 3.592269 3.735352 3.309321 17 C 6.200612 3.618224 3.614674 2.754739 3.625889 18 C 2.543859 6.284725 9.967967 4.345738 5.722560 19 C 6.524828 2.340805 2.347126 4.869223 4.338493 20 C 7.362132 4.114874 2.357624 4.142826 4.587340 21 C 5.759992 3.420081 5.735765 4.210486 1.346198 22 C 1.711086 6.005744 10.134844 5.035397 5.794016 23 C 7.474352 3.595768 1.343356 4.997500 4.861813 24 C 3.976816 7.671789 11.129373 5.174538 6.762177 25 C 6.933086 5.046486 6.175056 4.066934 2.089388 26 C 4.690505 8.728087 12.415245 6.492521 7.787197 27 C 4.984795 8.151607 11.106423 5.001622 7.033502 28 C 6.065367 10.018030 13.529858 7.446702 8.876510 29 C 6.297747 9.518379 12.334334 6.183732 8.220756 30 C 6.765581 10.382851 13.501991 7.321460 9.079244 31 C 8.184827 11.775492 14.764416 8.558473 10.348380 32 H 2.793456 2.391291 6.094521 3.302244 4.046090 33 H 3.177216 3.893746 7.418921 2.541679 2.078499 34 H 3.152067 2.313952 6.437088 3.353357 2.058496 35 H 4.439635 4.972918 6.911427 2.512431 5.195271 36 H 4.847783 3.936797 5.438812 3.112769 5.126134 37 H 3.966144 4.666867 7.074038 3.836168 5.918722 38 H 5.100614 4.559098 6.335138 0.973963 2.529273 39 H 6.394971 4.494818 4.500899 2.336719 3.886217 40 H 6.944651 2.579234 2.610797 5.840117 5.013272 41 H 8.315305 5.198324 2.598511 4.765780 5.408709 42 H 5.629208 2.979958 5.765001 4.856255 2.131095 43 H 2.444929 6.808379 11.091834 6.065148 6.582683 44 H 7.887462 6.049352 6.604043 4.671149 3.130345 45 H 4.408326 8.658828 12.625982 6.929962 7.893560 46 H 4.924919 7.566926 10.205579 4.159785 6.489981 47 H 6.759973 10.855251 14.510563 8.457235 9.718894 48 H 7.127151 10.026532 12.479072 6.403036 8.635805 6 7 8 9 10 6 N 0.000000 7 N 5.277689 0.000000 8 N 7.116757 2.269779 0.000000 9 N 7.619457 11.131821 13.271331 0.000000 10 C 3.256486 2.981290 4.402452 10.462742 0.000000 11 C 2.489021 4.477478 5.835590 10.055311 1.558465 12 C 3.650319 2.430770 3.608260 10.587600 1.545990 13 C 4.679122 3.327682 4.134660 11.880872 1.529529 14 C 2.975951 5.404852 6.877214 10.039644 2.541180 15 C 1.300616 4.944957 6.486726 8.877578 2.538952 16 C 5.546594 4.133795 4.247732 12.987680 2.567023 17 C 5.484099 3.634845 4.474511 12.254409 2.547967 18 C 1.377643 6.113087 7.896351 6.864018 4.425655 19 C 6.871349 5.021059 4.692240 14.275958 3.859067 20 C 6.819252 4.606581 4.899679 13.599134 3.841052 21 C 6.167341 2.211206 1.324584 12.709877 3.513459 22 C 2.318324 6.444307 7.928816 7.767138 4.746975 23 C 7.395563 5.195117 4.982564 14.529627 4.325691 24 C 2.451818 6.929337 8.876677 5.400143 5.562540 25 C 6.588836 1.328067 1.355368 12.322807 4.068386 26 C 3.742023 7.997523 9.858912 4.835633 6.806902 27 C 2.835010 6.957244 9.078015 4.837159 5.708862 28 C 4.878011 8.937719 10.890703 3.515127 7.932755 29 C 4.219591 8.016240 10.186448 3.515548 7.009128 30 C 5.077755 8.953934 11.049438 2.593075 8.029494 31 C 6.468331 10.125491 12.251296 1.169249 9.354904 32 H 3.324198 4.946534 5.916457 10.937416 2.137929 33 H 3.098152 2.718069 4.224056 9.630647 2.160738 34 H 4.051072 3.308635 3.924534 11.176537 2.202429 35 H 2.747823 5.341108 7.080001 9.264967 2.814488 36 H 4.022312 5.495240 6.755940 11.009203 2.758102 37 H 3.185822 6.415342 7.838501 10.018659 3.494432 38 H 3.843796 2.038255 4.127602 9.885303 1.933340 39 H 5.241637 3.566924 4.842994 11.544300 2.713653 40 H 7.612891 5.830078 5.187820 15.120764 4.720633 41 H 7.551357 5.207109 5.527963 13.997244 4.713008 42 H 6.468388 3.238560 2.155238 13.260406 3.898102 43 H 3.361249 7.264190 8.649362 7.727069 5.754861 44 H 7.318832 2.102241 2.147881 12.585402 4.909437 45 H 4.100661 8.258826 9.952183 5.639037 7.043416 46 H 2.456765 6.344116 8.506606 5.656711 4.987558 47 H 5.844425 9.816921 11.702735 3.495706 8.886992 48 H 4.851549 8.286654 10.518220 3.496184 7.382968 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527602 0.000000 14 C 1.524827 3.896423 3.051066 0.000000 15 C 1.501185 2.895984 3.861843 2.486959 0.000000 16 C 3.177267 3.076814 1.394915 3.831316 4.500525 17 C 3.557823 3.650116 1.396577 3.588224 4.893421 18 C 3.667344 4.454005 5.894472 4.266046 2.218509 19 C 4.456457 4.380916 2.452130 4.851506 5.839442 20 C 4.737501 4.807879 2.440886 4.651798 6.152866 21 C 4.798475 2.532633 3.406934 5.984633 5.405245 22 C 3.907449 4.478274 6.147109 4.791736 2.435571 23 C 5.076531 5.076488 2.796228 5.169730 6.525937 24 C 4.930959 5.626590 7.046803 5.293776 3.579340 25 C 5.597699 3.471865 4.016559 6.503430 6.179148 26 C 6.159528 6.680884 8.310220 6.607771 4.722145 27 C 5.222687 6.018976 7.123157 5.282804 4.128795 28 C 7.354239 7.855148 9.433404 7.667545 5.971950 29 C 6.586205 7.298514 8.401783 6.554773 5.513142 30 C 7.546528 8.135254 9.483076 7.653010 6.311748 31 C 8.918109 9.472469 10.788472 8.949311 7.718364 32 H 1.096122 2.805349 2.641213 2.152434 2.110209 33 H 2.852339 1.093858 3.456210 4.181746 2.639713 34 H 2.732427 1.090804 2.895708 4.205011 3.045985 35 H 2.160596 4.176845 3.508486 1.090887 2.744631 36 H 2.167869 4.228804 2.675637 1.093027 3.441003 37 H 2.163618 4.700731 4.001807 1.092196 2.729690 38 H 3.221166 2.431020 2.696119 3.764172 3.741123 39 H 3.737113 3.895380 2.130714 3.583359 4.906522 40 H 5.174849 5.056647 3.427918 5.641709 6.490864 41 H 5.616941 5.721426 3.426240 5.350693 7.004907 42 H 4.940571 2.866917 3.709641 6.205899 5.545081 43 H 4.943103 5.330464 7.140688 5.843226 3.496281 44 H 6.457895 4.455000 4.811418 7.232827 7.034615 45 H 6.338326 6.754786 8.536024 6.949146 4.844009 46 H 4.575130 5.511697 6.319011 4.473004 3.727848 47 H 8.292433 8.710386 10.398268 8.662872 6.866858 48 H 7.055604 7.804835 8.689044 6.854480 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652136 6.785244 0.000000 19 C 1.384956 2.785479 8.010791 0.000000 20 C 2.757281 1.390997 8.124891 2.426983 0.000000 21 C 3.397670 4.134244 6.913037 4.111861 4.748958 22 C 6.643090 7.238342 1.376664 8.003769 8.516476 23 C 2.366533 2.386157 8.639207 1.387481 1.386680 24 C 7.936712 7.778991 1.464004 9.283518 9.147223 25 C 4.560229 4.134351 7.409047 5.150724 4.765648 26 C 9.121185 9.110241 2.503749 10.487614 10.479951 27 C 8.187759 7.617296 2.481513 9.476124 8.977148 28 C 10.332255 10.122815 3.772778 11.688303 11.501685 29 C 9.514959 8.796845 3.758622 10.786130 10.144724 30 C 10.518579 9.991218 4.270961 11.833550 11.358478 31 C 11.867766 11.216214 5.694776 13.167497 12.572009 32 H 2.770768 3.852826 4.307854 4.000086 4.825962 33 H 4.134130 4.467482 3.687018 5.458148 5.719900 34 H 2.953979 4.202584 4.709285 4.240120 5.205599 35 H 4.548882 3.781114 4.079638 5.566838 4.939514 36 H 3.363059 2.959602 5.333196 4.146291 3.809720 37 H 4.564213 4.592551 4.287280 5.527746 5.546948 38 H 3.975715 2.861336 4.930962 5.024181 4.173199 39 H 3.352056 1.084803 6.559228 3.870233 2.149238 40 H 2.153721 3.868182 8.675597 1.082757 3.412467 41 H 3.840857 2.165498 8.884340 3.401637 1.083675 42 H 3.304116 4.626883 7.146844 3.949662 5.128431 43 H 7.555391 8.270098 2.221048 8.907635 9.536661 44 H 5.441124 4.663585 8.145032 5.906467 5.178487 45 H 9.206532 9.465424 2.733888 10.581667 10.815119 46 H 7.457770 6.695420 2.672490 8.694659 8.034914 47 H 11.246236 11.135837 4.648500 12.613826 12.516032 48 H 9.885186 8.917517 4.628395 11.097642 10.225723 21 22 23 24 25 21 C 0.000000 22 C 6.820583 0.000000 23 C 4.716789 8.826068 0.000000 24 C 8.012734 2.532715 9.798965 0.000000 25 C 2.086788 7.661243 5.219032 8.232261 0.000000 26 C 8.980302 3.012170 11.080179 1.404281 9.262243 27 C 8.353774 3.777698 9.798760 1.403800 8.261393 28 C 10.101862 4.394943 12.196947 2.426213 10.188757 29 C 9.547303 4.954512 11.040544 2.426192 9.284341 30 C 10.368478 5.211813 12.188158 2.807069 10.206646 31 C 11.640818 6.611270 13.462399 4.230895 11.344005 32 H 4.770313 4.221469 4.858537 5.680554 5.927140 33 H 3.262871 3.773325 6.107894 4.754103 3.892917 34 H 2.651190 4.419863 5.193289 6.017364 4.134756 35 H 6.310397 4.895005 5.700027 4.860511 6.502006 36 H 5.953482 5.810026 4.305723 6.361073 6.444362 37 H 6.866973 4.716292 5.936069 5.297715 7.528849 38 H 3.742835 5.586057 5.069816 5.672879 3.230258 39 H 4.620207 7.202905 3.374242 7.385681 4.198551 40 H 4.576468 8.521818 2.162633 10.009707 5.858521 41 H 5.575533 9.382656 2.144435 9.808853 5.264047 42 H 1.081463 6.859154 4.814718 8.355729 3.147947 43 H 7.534106 1.080729 9.793387 2.938762 8.437420 44 H 3.131189 8.505803 5.763096 8.842721 1.080963 45 H 8.997197 2.705070 11.295018 2.163916 9.487631 46 H 7.826755 4.049103 8.918321 2.147357 7.647992 47 H 10.902693 5.052416 13.173969 3.409877 11.040505 48 H 9.977372 5.899818 11.220729 3.410086 9.521658 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413586 2.414038 1.404632 1.403430 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423827 32 H 6.802171 6.136870 8.069442 7.515117 8.390292 33 H 5.739974 5.202754 6.882831 6.440241 7.195603 34 H 6.966723 6.604843 8.228842 7.924231 8.662121 35 H 6.236233 4.591023 7.163799 5.781214 6.977159 36 H 7.688128 6.281474 8.734272 7.519779 8.668824 37 H 6.524873 5.381598 7.588148 6.626181 7.640253 38 H 6.927764 5.473245 7.827523 6.568899 7.678227 39 H 8.745729 7.049767 9.652238 8.139516 9.390137 40 H 11.157096 10.305414 12.404652 11.641553 12.636098 41 H 11.168785 9.505077 12.116754 10.595295 11.863637 42 H 9.265255 8.838665 10.462488 10.085750 10.845986 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872596 8.739829 10.700614 9.660621 10.610251 45 H 1.085683 3.404027 2.131301 3.873758 3.391651 46 H 3.393564 1.084527 3.873345 2.147063 3.400613 47 H 2.146651 3.873717 1.084833 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785911 0.000000 33 H 8.521044 3.317596 0.000000 34 H 10.037749 2.569018 1.776977 0.000000 35 H 8.210968 3.060569 4.275284 4.710618 0.000000 36 H 9.938417 2.498864 4.737120 4.518079 1.773430 37 H 8.931493 2.488628 4.909479 4.843342 1.770745 38 H 8.864199 4.030506 2.554293 3.491569 3.458335 39 H 10.548507 4.301588 4.499853 4.654442 3.451928 40 H 13.995513 4.535382 6.139109 4.710532 6.451828 41 H 13.014510 5.800586 6.568794 6.208892 5.490223 42 H 12.162529 4.674773 3.658139 2.546088 6.692571 43 H 6.610932 5.158373 4.582479 5.174877 5.960175 44 H 11.664735 6.869204 4.780770 5.186707 7.116256 45 H 4.580654 6.830976 5.827103 6.880800 6.735061 46 H 4.595610 5.570764 4.821507 6.187306 3.668546 47 H 2.673298 8.947636 7.715082 9.019716 8.204366 48 H 2.673148 8.046439 7.004857 8.522525 5.964563 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961376 4.801125 0.000000 39 H 3.100661 4.637033 2.389561 0.000000 40 H 4.964052 6.195003 6.000117 4.952906 0.000000 41 H 4.472013 6.239273 4.726476 2.500949 4.299540 42 H 6.163961 6.979444 4.552697 5.276650 4.176624 43 H 6.856942 5.698707 6.558918 8.254635 9.359625 44 H 7.135495 8.290573 3.752581 4.567548 6.642776 45 H 8.030279 6.812117 7.364085 9.212467 11.164702 46 H 5.407108 4.683924 4.680129 6.076082 9.572728 47 H 9.739506 8.541398 8.813694 10.691398 13.293353 48 H 7.736636 6.979382 6.749080 8.159679 12.007451 41 42 43 44 45 41 H 0.000000 42 H 6.043934 0.000000 43 H 10.421798 7.506739 0.000000 44 H 5.475199 4.164185 9.284019 0.000000 45 H 11.578287 9.168734 2.218197 10.171900 0.000000 46 H 8.513653 8.361940 4.797804 8.102455 4.296749 47 H 13.153901 11.222278 4.673888 11.557325 2.455818 48 H 10.571154 10.593164 6.336354 9.799000 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480758 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935727 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6126656434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1626 976. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2907 1152. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 2 cycles NFock= 2 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000698 -0.000004549 -0.000002143 2 9 -0.000000415 -0.000003208 -0.000002543 3 9 0.000000590 0.000002340 -0.000003448 4 8 0.000000287 0.000002038 0.000000654 5 7 -0.000000141 -0.000001604 0.000002878 6 7 -0.000000070 -0.000000348 -0.000001095 7 7 -0.000000204 0.000000343 0.000004588 8 7 -0.000000492 -0.000001527 0.000005026 9 7 0.000000413 0.000003333 0.000003742 10 6 0.000000136 0.000000111 -0.000000455 11 6 0.000000001 -0.000000525 -0.000002664 12 6 -0.000000369 -0.000002007 0.000001287 13 6 0.000000287 0.000000699 -0.000001202 14 6 0.000000371 0.000001638 -0.000004224 15 6 -0.000000153 -0.000001476 -0.000001996 16 6 -0.000000328 -0.000001031 -0.000002286 17 6 0.000000411 0.000002979 -0.000001250 18 6 -0.000000314 -0.000001729 -0.000000682 19 6 -0.000000001 -0.000000445 -0.000003212 20 6 0.000000493 0.000003499 -0.000001720 21 6 -0.000000563 -0.000002803 0.000003532 22 6 -0.000000611 -0.000004086 -0.000000998 23 6 0.000000304 0.000001776 -0.000002703 24 6 -0.000000123 -0.000000684 0.000000286 25 6 0.000000075 0.000000034 0.000005648 26 6 -0.000000318 -0.000002031 0.000000890 27 6 0.000000294 0.000001747 0.000000645 28 6 -0.000000177 -0.000001006 0.000001735 29 6 0.000000397 0.000002776 0.000001558 30 6 0.000000123 0.000001399 0.000002100 31 6 0.000000374 0.000002483 0.000002969 32 1 -0.000000230 -0.000001852 -0.000003663 33 1 -0.000000404 -0.000002110 0.000002110 34 1 -0.000000598 -0.000003645 0.000000382 35 1 0.000000552 0.000002996 -0.000003270 36 1 0.000000469 0.000002359 -0.000004793 37 1 0.000000318 0.000001176 -0.000005818 38 1 0.000000289 0.000002156 0.000002230 39 1 0.000000730 0.000004284 -0.000000290 40 1 -0.000000173 -0.000001824 -0.000003841 41 1 0.000000913 0.000005302 -0.000001582 42 1 -0.000000765 -0.000004320 0.000002483 43 1 -0.000000847 -0.000005540 -0.000000770 44 1 0.000000047 0.000001437 0.000007033 45 1 -0.000000647 -0.000003939 0.000000627 46 1 0.000000449 0.000002810 0.000000260 47 1 -0.000000388 -0.000002099 0.000002165 48 1 0.000000709 0.000004676 0.000001822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007033 RMS 0.000002262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000029 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 46 Trust test= 0.00D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 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 0 Eigenvalues --- 0.00112 0.00207 0.00290 0.00390 0.00501 Eigenvalues --- 0.00560 0.00978 0.01324 0.01440 0.01515 Eigenvalues --- 0.01527 0.01803 0.01886 0.02030 0.02043 Eigenvalues --- 0.02115 0.02123 0.02133 0.02157 0.02171 Eigenvalues --- 0.02176 0.02198 0.02207 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02265 0.02276 0.02366 Eigenvalues --- 0.02380 0.02459 0.02841 0.03833 0.03894 Eigenvalues --- 0.04808 0.05036 0.05191 0.05501 0.05631 Eigenvalues --- 0.05671 0.05949 0.06448 0.06671 0.07055 Eigenvalues --- 0.07773 0.08210 0.08424 0.09321 0.12279 Eigenvalues --- 0.14658 0.15692 0.15848 0.15986 0.15995 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16028 Eigenvalues --- 0.16048 0.16072 0.16210 0.16829 0.17162 Eigenvalues --- 0.17999 0.19250 0.19804 0.21566 0.22097 Eigenvalues --- 0.22614 0.23033 0.23431 0.23774 0.24139 Eigenvalues --- 0.24226 0.24494 0.24732 0.24883 0.25004 Eigenvalues --- 0.25216 0.25265 0.26091 0.26351 0.27309 Eigenvalues --- 0.27650 0.28861 0.29854 0.30069 0.32194 Eigenvalues --- 0.32382 0.32947 0.33482 0.34163 0.34315 Eigenvalues --- 0.34478 0.34536 0.34586 0.34815 0.35316 Eigenvalues --- 0.35370 0.35394 0.35480 0.35552 0.35627 Eigenvalues --- 0.35674 0.35811 0.35937 0.36101 0.36441 Eigenvalues --- 0.37122 0.41510 0.42004 0.42189 0.42732 Eigenvalues --- 0.43265 0.44567 0.45170 0.45358 0.46007 Eigenvalues --- 0.46635 0.46873 0.47133 0.47396 0.47566 Eigenvalues --- 0.48103 0.48520 0.49188 0.50461 0.50998 Eigenvalues --- 0.52356 0.53386 0.54610 0.55590 0.58820 Eigenvalues --- 0.62865 0.64181 1.22332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.94593085D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12052295D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 0.00000 0.00000 0.00000 0.00000 3.31968 R2 3.23348 0.00000 0.00000 0.00000 0.00000 3.23348 R3 2.56593 0.00000 0.00000 0.00000 0.00000 2.56593 R4 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R5 2.66688 -0.00000 0.00000 -0.00000 -0.00000 2.66688 R6 1.84052 0.00000 0.00000 0.00000 0.00000 1.84052 R7 2.57175 -0.00000 0.00000 -0.00000 -0.00000 2.57175 R8 2.73715 0.00000 0.00000 0.00000 0.00000 2.73715 R9 2.54394 0.00000 0.00000 0.00000 0.00000 2.54394 R10 2.45781 -0.00000 0.00000 -0.00000 -0.00000 2.45781 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50968 -0.00000 0.00000 -0.00000 -0.00000 2.50968 R13 2.50310 0.00000 0.00000 0.00000 0.00000 2.50310 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.20956 -0.00000 0.00000 -0.00000 -0.00000 2.20956 R16 2.94507 -0.00000 0.00000 0.00000 0.00000 2.94507 R17 2.92150 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89039 0.00000 0.00000 0.00000 0.00000 2.89039 R19 2.88150 0.00000 0.00000 0.00000 0.00000 2.88150 R20 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R21 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 R22 2.06709 -0.00000 0.00000 -0.00000 -0.00000 2.06709 R23 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R24 2.63601 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R28 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R29 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R30 2.62860 0.00000 0.00000 0.00000 0.00000 2.62860 R31 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R32 2.60152 0.00000 0.00000 0.00000 0.00000 2.60152 R33 2.76657 0.00000 0.00000 0.00000 0.00000 2.76657 R34 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R35 2.04611 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.167766D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755577 -1.464854 2.590330 2 9 0 -3.558751 -1.029029 1.726995 3 9 0 -6.952117 -0.992211 -1.506638 4 8 0 -0.809197 0.388078 -1.204968 5 7 0 -2.246224 1.997529 0.858426 6 7 0 1.598336 -1.026742 0.198299 7 7 0 -2.024846 2.787057 -0.227721 8 7 0 -3.926048 3.413371 0.842353 9 7 0 8.787177 0.604620 -1.729224 10 6 0 -1.522311 -0.149298 -0.112117 11 6 0 -0.843690 -1.505744 0.246132 12 6 0 -1.418487 0.829718 1.079870 13 6 0 -2.986494 -0.388299 -0.484279 14 6 0 -0.758307 -2.413766 -0.975876 15 6 0 0.514419 -1.315229 0.856706 16 6 0 -3.938907 -0.815347 0.441099 17 6 0 -3.442294 -0.174642 -1.786978 18 6 0 2.686256 -0.898610 1.033710 19 6 0 -5.272700 -1.025104 0.132714 20 6 0 -4.770221 -0.373124 -2.150416 21 6 0 -3.386300 2.376690 1.465641 22 6 0 2.412292 -1.099337 2.367823 23 6 0 -5.664275 -0.796203 -1.178536 24 6 0 3.994188 -0.576522 0.460228 25 6 0 -3.061311 3.616128 -0.181435 26 6 0 5.137386 -0.443292 1.264811 27 6 0 4.122970 -0.394200 -0.925711 28 6 0 6.367764 -0.140113 0.709613 29 6 0 5.349233 -0.090885 -1.492824 30 6 0 6.484963 0.038835 -0.678636 31 6 0 7.749040 0.349754 -1.255455 32 1 0 -1.485153 -1.973752 1.001763 33 1 0 -0.376946 1.148103 1.181589 34 1 0 -1.740456 0.372540 2.016448 35 1 0 -0.113624 -1.967407 -1.734284 36 1 0 -1.748817 -2.572399 -1.409964 37 1 0 -0.344515 -3.386253 -0.700311 38 1 0 -1.061171 1.326428 -1.272886 39 1 0 -2.720517 0.151440 -2.528265 40 1 0 -5.976266 -1.351921 0.888061 41 1 0 -5.112695 -0.205120 -3.164733 42 1 0 -3.766792 1.878330 2.346791 43 1 0 3.085525 -1.062348 3.212432 44 1 0 -3.184818 4.399619 -0.915852 45 1 0 5.066619 -0.578606 2.339702 46 1 0 3.241240 -0.494709 -1.549129 47 1 0 7.244446 -0.039997 1.340696 48 1 0 5.438418 0.047640 -2.565215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421393 0.000000 3 F 8.741687 4.687502 0.000000 4 O 4.504017 4.262001 6.303305 0.000000 5 N 4.898816 3.411333 6.056195 2.985460 0.000000 6 N 2.573713 5.378891 8.718844 3.125234 4.935850 7 N 5.809553 4.553712 6.340070 2.861453 1.360910 8 N 6.983561 4.544493 5.838151 4.801946 2.196970 9 N 9.351357 12.924249 15.821656 9.613124 11.418059 10 C 3.771297 2.881554 5.669037 1.411250 2.464725 11 C 2.838062 3.129180 6.375641 2.386094 3.822947 12 C 3.503299 2.907652 6.374206 2.405569 1.448437 13 C 4.961379 2.372287 4.139577 2.421316 2.836024 14 C 3.988747 4.131041 6.376975 2.811655 5.003807 15 C 1.756701 4.174929 7.838296 2.983909 4.312252 16 C 5.203771 1.357832 3.592269 3.735352 3.309322 17 C 6.200612 3.618224 3.614674 2.754739 3.625888 18 C 2.543859 6.284725 9.967967 4.345738 5.722561 19 C 6.524828 2.340805 2.347125 4.869223 4.338494 20 C 7.362133 4.114875 2.357623 4.142826 4.587340 21 C 5.759994 3.420083 5.735764 4.210486 1.346198 22 C 1.711086 6.005744 10.134845 5.035398 5.794017 23 C 7.474353 3.595768 1.343356 4.997500 4.861813 24 C 3.976816 7.671789 11.129373 5.174538 6.762177 25 C 6.933087 5.046488 6.175056 4.066933 2.089388 26 C 4.690505 8.728087 12.415246 6.492522 7.787198 27 C 4.984795 8.151607 11.106423 5.001621 7.033501 28 C 6.065367 10.018031 13.529858 7.446703 8.876511 29 C 6.297747 9.518379 12.334333 6.183731 8.220755 30 C 6.765581 10.382851 13.501991 7.321460 9.079244 31 C 8.184827 11.775492 14.764416 8.558473 10.348379 32 H 2.793456 2.391291 6.094521 3.302244 4.046090 33 H 3.177216 3.893746 7.418921 2.541679 2.078499 34 H 3.152069 2.313953 6.437087 3.353358 2.058496 35 H 4.439635 4.972918 6.911426 2.512431 5.195271 36 H 4.847782 3.936796 5.438811 3.112769 5.126133 37 H 3.966144 4.666866 7.074038 3.836168 5.918722 38 H 5.100614 4.559098 6.335138 0.973963 2.529272 39 H 6.394971 4.494818 4.500899 2.336719 3.886216 40 H 6.944651 2.579233 2.610797 5.840117 5.013273 41 H 8.315305 5.198324 2.598511 4.765780 5.408708 42 H 5.629210 2.979960 5.764999 4.856254 2.131095 43 H 2.444929 6.808380 11.091835 6.065148 6.582685 44 H 7.887463 6.049354 6.604044 4.671148 3.130345 45 H 4.408326 8.658828 12.625982 6.929963 7.893562 46 H 4.924919 7.566926 10.205579 4.159784 6.489979 47 H 6.759973 10.855252 14.510563 8.457236 9.718895 48 H 7.127151 10.026532 12.479071 6.403036 8.635803 6 7 8 9 10 6 N 0.000000 7 N 5.277689 0.000000 8 N 7.116757 2.269779 0.000000 9 N 7.619457 11.131819 13.271330 0.000000 10 C 3.256486 2.981290 4.402452 10.462742 0.000000 11 C 2.489021 4.477478 5.835590 10.055311 1.558465 12 C 3.650319 2.430770 3.608260 10.587600 1.545990 13 C 4.679122 3.327683 4.134660 11.880872 1.529529 14 C 2.975951 5.404851 6.877214 10.039644 2.541180 15 C 1.300616 4.944957 6.486726 8.877578 2.538952 16 C 5.546594 4.133796 4.247733 12.987680 2.567023 17 C 5.484099 3.634845 4.474510 12.254409 2.547967 18 C 1.377643 6.113087 7.896352 6.864018 4.425655 19 C 6.871349 5.021060 4.692241 14.275958 3.859067 20 C 6.819252 4.606581 4.899678 13.599134 3.841052 21 C 6.167342 2.211206 1.324584 12.709876 3.513459 22 C 2.318324 6.444308 7.928818 7.767138 4.746975 23 C 7.395563 5.195118 4.982564 14.529627 4.325691 24 C 2.451818 6.929337 8.876678 5.400143 5.562540 25 C 6.588835 1.328067 1.355368 12.322805 4.068386 26 C 3.742023 7.997523 9.858913 4.835633 6.806903 27 C 2.835010 6.957243 9.078014 4.837159 5.708862 28 C 4.878011 8.937719 10.890704 3.515127 7.932755 29 C 4.219591 8.016238 10.186447 3.515548 7.009128 30 C 5.077755 8.953932 11.049437 2.593075 8.029494 31 C 6.468331 10.125490 12.251296 1.169248 9.354904 32 H 3.324198 4.946534 5.916458 10.937416 2.137929 33 H 3.098152 2.718069 4.224056 9.630647 2.160738 34 H 4.051073 3.308635 3.924534 11.176538 2.202429 35 H 2.747824 5.341107 7.080001 9.264967 2.814488 36 H 4.022312 5.495240 6.755939 11.009203 2.758102 37 H 3.185822 6.415342 7.838501 10.018659 3.494432 38 H 3.843796 2.038254 4.127601 9.885303 1.933340 39 H 5.241637 3.566923 4.842992 11.544300 2.713653 40 H 7.612891 5.830079 5.187822 15.120763 4.720633 41 H 7.551357 5.207108 5.527960 13.997244 4.713008 42 H 6.468389 3.238560 2.155238 13.260407 3.898102 43 H 3.361249 7.264191 8.649364 7.727069 5.754862 44 H 7.318831 2.102241 2.147881 12.585400 4.909437 45 H 4.100661 8.258827 9.952186 5.639037 7.043417 46 H 2.456765 6.344113 8.506603 5.656711 4.987557 47 H 5.844425 9.816922 11.702737 3.495706 8.886993 48 H 4.851549 8.286651 10.518217 3.496183 7.382968 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527601 0.000000 14 C 1.524827 3.896423 3.051066 0.000000 15 C 1.501185 2.895984 3.861843 2.486959 0.000000 16 C 3.177267 3.076814 1.394915 3.831316 4.500525 17 C 3.557824 3.650116 1.396577 3.588224 4.893422 18 C 3.667344 4.454005 5.894472 4.266046 2.218509 19 C 4.456457 4.380916 2.452130 4.851505 5.839442 20 C 4.737501 4.807878 2.440887 4.651798 6.152866 21 C 4.798475 2.532633 3.406934 5.984632 5.405246 22 C 3.907449 4.478275 6.147109 4.791736 2.435571 23 C 5.076531 5.076488 2.796228 5.169730 6.525937 24 C 4.930959 5.626590 7.046803 5.293776 3.579340 25 C 5.597699 3.471865 4.016559 6.503429 6.179148 26 C 6.159528 6.680886 8.310220 6.607771 4.722145 27 C 5.222687 6.018976 7.123157 5.282804 4.128795 28 C 7.354239 7.855149 9.433404 7.667545 5.971950 29 C 6.586205 7.298513 8.401783 6.554773 5.513142 30 C 7.546528 8.135255 9.483075 7.653010 6.311748 31 C 8.918109 9.472469 10.788472 8.949311 7.718364 32 H 1.096122 2.805349 2.641213 2.152434 2.110209 33 H 2.852339 1.093858 3.456210 4.181746 2.639714 34 H 2.732428 1.090804 2.895707 4.205012 3.045986 35 H 2.160596 4.176845 3.508486 1.090887 2.744631 36 H 2.167869 4.228804 2.675636 1.093027 3.441003 37 H 2.163618 4.700731 4.001806 1.092196 2.729690 38 H 3.221166 2.431020 2.696119 3.764172 3.741123 39 H 3.737114 3.895379 2.130714 3.583360 4.906522 40 H 5.174849 5.056647 3.427918 5.641708 6.490864 41 H 5.616941 5.721426 3.426240 5.350693 7.004907 42 H 4.940572 2.866917 3.709640 6.205899 5.545082 43 H 4.943103 5.330465 7.140688 5.843226 3.496281 44 H 6.457895 4.455000 4.811418 7.232827 7.034615 45 H 6.338326 6.754788 8.536025 6.949146 4.844009 46 H 4.575130 5.511697 6.319011 4.473005 3.727848 47 H 8.292433 8.710388 10.398268 8.662871 6.866858 48 H 7.055605 7.804834 8.689043 6.854481 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652136 6.785244 0.000000 19 C 1.384956 2.785479 8.010792 0.000000 20 C 2.757281 1.390997 8.124891 2.426983 0.000000 21 C 3.397671 4.134242 6.913038 4.111862 4.748956 22 C 6.643090 7.238343 1.376664 8.003770 8.516476 23 C 2.366533 2.386157 8.639207 1.387480 1.386680 24 C 7.936712 7.778991 1.464004 9.283518 9.147224 25 C 4.560230 4.134350 7.409046 5.150725 4.765647 26 C 9.121186 9.110241 2.503749 10.487614 10.479952 27 C 8.187759 7.617296 2.481513 9.476123 8.977148 28 C 10.332256 10.122815 3.772778 11.688303 11.501686 29 C 9.514959 8.796845 3.758622 10.786130 10.144724 30 C 10.518579 9.991218 4.270961 11.833550 11.358478 31 C 11.867766 11.216214 5.694776 13.167497 12.572009 32 H 2.770767 3.852826 4.307854 4.000086 4.825962 33 H 4.134130 4.467483 3.687019 5.458148 5.719900 34 H 2.953978 4.202583 4.709286 4.240119 5.205598 35 H 4.548882 3.781114 4.079638 5.566838 4.939514 36 H 3.363058 2.959602 5.333196 4.146291 3.809720 37 H 4.564212 4.592552 4.287280 5.527745 5.546948 38 H 3.975716 2.861336 4.930962 5.024181 4.173199 39 H 3.352056 1.084803 6.559228 3.870233 2.149238 40 H 2.153721 3.868182 8.675597 1.082757 3.412467 41 H 3.840857 2.165498 8.884340 3.401637 1.083675 42 H 3.304116 4.626882 7.146846 3.949662 5.128429 43 H 7.555392 8.270099 2.221048 8.907636 9.536662 44 H 5.441125 4.663584 8.145032 5.906468 5.178487 45 H 9.206533 9.465425 2.733888 10.581667 10.815120 46 H 7.457770 6.695419 2.672490 8.694659 8.034914 47 H 11.246237 11.135838 4.648500 12.613826 12.516033 48 H 9.885186 8.917516 4.628395 11.097641 10.225723 21 22 23 24 25 21 C 0.000000 22 C 6.820584 0.000000 23 C 4.716789 8.826069 0.000000 24 C 8.012735 2.532715 9.798965 0.000000 25 C 2.086788 7.661244 5.219032 8.232261 0.000000 26 C 8.980304 3.012170 11.080180 1.404281 9.262244 27 C 8.353773 3.777698 9.798760 1.403800 8.261391 28 C 10.101863 4.394943 12.196947 2.426213 10.188757 29 C 9.547302 4.954512 11.040544 2.426192 9.284339 30 C 10.368478 5.211813 12.188158 2.807069 10.206645 31 C 11.640818 6.611270 13.462399 4.230895 11.344004 32 H 4.770313 4.221469 4.858537 5.680554 5.927140 33 H 3.262871 3.773326 6.107894 4.754104 3.892917 34 H 2.651190 4.419865 5.193288 6.017365 4.134756 35 H 6.310397 4.895005 5.700027 4.860511 6.502005 36 H 5.953481 5.810026 4.305722 6.361073 6.444361 37 H 6.866974 4.716292 5.936069 5.297715 7.528849 38 H 3.742835 5.586058 5.069816 5.672879 3.230256 39 H 4.620205 7.202906 3.374242 7.385681 4.198549 40 H 4.576468 8.521819 2.162633 10.009707 5.858523 41 H 5.575531 9.382656 2.144435 9.808854 5.264046 42 H 1.081463 6.859156 4.814717 8.355730 3.147947 43 H 7.534108 1.080729 9.793387 2.938762 8.437421 44 H 3.131189 8.505803 5.763096 8.842721 1.080963 45 H 8.997200 2.705070 11.295019 2.163916 9.487633 46 H 7.826753 4.049103 8.918321 2.147357 7.647988 47 H 10.902695 5.052416 13.173970 3.409877 11.040506 48 H 9.977370 5.899818 11.220728 3.410086 9.521655 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413586 2.414038 1.404632 1.403430 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423827 32 H 6.802171 6.136871 8.069442 7.515117 8.390292 33 H 5.739976 5.202754 6.882832 6.440240 7.195603 34 H 6.966725 6.604843 8.228844 7.924232 8.662122 35 H 6.236233 4.591023 7.163799 5.781214 6.977159 36 H 7.688128 6.281475 8.734272 7.519780 8.668825 37 H 6.524873 5.381598 7.588148 6.626182 7.640253 38 H 6.927765 5.473244 7.827523 6.568898 7.678227 39 H 8.745729 7.049767 9.652238 8.139516 9.390137 40 H 11.157096 10.305414 12.404652 11.641552 12.636098 41 H 11.168785 9.505076 12.116754 10.595295 11.863637 42 H 9.265257 8.838665 10.462489 10.085750 10.845987 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872597 8.739827 10.700614 9.660619 10.610249 45 H 1.085683 3.404028 2.131301 3.873758 3.391651 46 H 3.393564 1.084527 3.873345 2.147063 3.400613 47 H 2.146651 3.873717 1.084833 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785911 0.000000 33 H 8.521044 3.317596 0.000000 34 H 10.037750 2.569018 1.776977 0.000000 35 H 8.210968 3.060569 4.275284 4.710619 0.000000 36 H 9.938418 2.498864 4.737121 4.518079 1.773430 37 H 8.931493 2.488629 4.909480 4.843342 1.770745 38 H 8.864198 4.030506 2.554293 3.491569 3.458335 39 H 10.548507 4.301588 4.499853 4.654441 3.451929 40 H 13.995513 4.535382 6.139109 4.710531 6.451828 41 H 13.014510 5.800587 6.568794 6.208891 5.490224 42 H 12.162529 4.674773 3.658139 2.546088 6.692570 43 H 6.610932 5.158373 4.582480 5.174879 5.960175 44 H 11.664733 6.869204 4.780770 5.186707 7.116255 45 H 4.580654 6.830976 5.827105 6.880803 6.735061 46 H 4.595610 5.570764 4.821506 6.187306 3.668546 47 H 2.673298 8.947636 7.715084 9.019718 8.204365 48 H 2.673148 8.046440 7.004856 8.522525 5.964564 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961376 4.801125 0.000000 39 H 3.100661 4.637034 2.389561 0.000000 40 H 4.964051 6.195002 6.000117 4.952906 0.000000 41 H 4.472014 6.239274 4.726476 2.500949 4.299540 42 H 6.163961 6.979445 4.552697 5.276648 4.176624 43 H 6.856942 5.698707 6.558919 8.254636 9.359626 44 H 7.135495 8.290573 3.752580 4.567546 6.642778 45 H 8.030278 6.812117 7.364086 9.212468 11.164703 46 H 5.407109 4.683925 4.680127 6.076081 9.572728 47 H 9.739506 8.541398 8.813694 10.691399 13.293354 48 H 7.736637 6.979383 6.749079 8.159679 12.007451 41 42 43 44 45 41 H 0.000000 42 H 6.043932 0.000000 43 H 10.421799 7.506741 0.000000 44 H 5.475198 4.164185 9.284020 0.000000 45 H 11.578288 9.168737 2.218197 10.171902 0.000000 46 H 8.513652 8.361939 4.797804 8.102451 4.296749 47 H 13.153901 11.222280 4.673888 11.557325 2.455818 48 H 10.571154 10.593163 6.336354 9.798996 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480758 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935727 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6126096444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2801 2580. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1461 487. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000695 -0.000004536 -0.000002149 2 9 -0.000000458 -0.000003203 -0.000002599 3 9 0.000000412 0.000002314 -0.000003484 4 8 0.000000311 0.000002050 0.000000674 5 7 -0.000000364 -0.000001595 0.000003082 6 7 0.000000011 -0.000000297 -0.000001132 7 7 -0.000000050 0.000000241 0.000004533 8 7 -0.000000381 -0.000001713 0.000005134 9 7 0.000000471 0.000003347 0.000003716 10 6 -0.000000002 0.000000085 -0.000000497 11 6 -0.000000027 -0.000000504 -0.000002670 12 6 -0.000000341 -0.000001974 0.000001270 13 6 0.000000082 0.000000685 -0.000001346 14 6 0.000000358 0.000001634 -0.000004234 15 6 -0.000000213 -0.000001541 -0.000001929 16 6 -0.000000016 -0.000000942 -0.000002346 17 6 0.000000509 0.000002940 -0.000001007 18 6 -0.000000258 -0.000001746 -0.000000628 19 6 0.000000008 -0.000000493 -0.000002999 20 6 0.000000663 0.000003550 -0.000001789 21 6 -0.000000514 -0.000002736 0.000003401 22 6 -0.000000607 -0.000004079 -0.000001061 23 6 0.000000326 0.000001807 -0.000002835 24 6 -0.000000109 -0.000000681 0.000000340 25 6 -0.000000099 0.000000164 0.000005663 26 6 -0.000000367 -0.000002054 0.000000858 27 6 0.000000257 0.000001752 0.000000697 28 6 -0.000000209 -0.000001035 0.000001739 29 6 0.000000430 0.000002804 0.000001545 30 6 0.000000171 0.000001410 0.000002089 31 6 0.000000294 0.000002462 0.000003006 32 1 -0.000000205 -0.000001843 -0.000003664 33 1 -0.000000385 -0.000002124 0.000002114 34 1 -0.000000593 -0.000003635 0.000000369 35 1 0.000000553 0.000002993 -0.000003268 36 1 0.000000495 0.000002363 -0.000004780 37 1 0.000000321 0.000001176 -0.000005814 38 1 0.000000300 0.000002143 0.000002228 39 1 0.000000677 0.000004271 -0.000000275 40 1 -0.000000223 -0.000001840 -0.000003816 41 1 0.000000884 0.000005296 -0.000001582 42 1 -0.000000728 -0.000004283 0.000002408 43 1 -0.000000878 -0.000005537 -0.000000796 44 1 0.000000067 0.000001449 0.000007012 45 1 -0.000000642 -0.000003923 0.000000601 46 1 0.000000442 0.000002797 0.000000245 47 1 -0.000000384 -0.000002088 0.000002168 48 1 0.000000707 0.000004665 0.000001811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007012 RMS 0.000002262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000013 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 47 Trust test= 0.00D+00 RLast= 3.98D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 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 0 Eigenvalues --- 0.00111 0.00207 0.00290 0.00390 0.00503 Eigenvalues --- 0.00561 0.00978 0.01324 0.01439 0.01515 Eigenvalues --- 0.01527 0.01803 0.01886 0.02030 0.02043 Eigenvalues --- 0.02115 0.02123 0.02133 0.02156 0.02171 Eigenvalues --- 0.02176 0.02198 0.02207 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02265 0.02276 0.02366 Eigenvalues --- 0.02380 0.02459 0.02842 0.03837 0.03896 Eigenvalues --- 0.04811 0.05036 0.05191 0.05502 0.05631 Eigenvalues --- 0.05671 0.05950 0.06445 0.06670 0.07056 Eigenvalues --- 0.07779 0.08214 0.08426 0.09322 0.12280 Eigenvalues --- 0.14659 0.15690 0.15839 0.15986 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16029 Eigenvalues --- 0.16047 0.16074 0.16211 0.16834 0.17163 Eigenvalues --- 0.18002 0.19245 0.19795 0.21555 0.22096 Eigenvalues --- 0.22615 0.23034 0.23428 0.23772 0.24141 Eigenvalues --- 0.24236 0.24503 0.24730 0.24883 0.25005 Eigenvalues --- 0.25213 0.25262 0.26092 0.26354 0.27316 Eigenvalues --- 0.27627 0.28875 0.29857 0.30069 0.32199 Eigenvalues --- 0.32386 0.32949 0.33488 0.34168 0.34315 Eigenvalues --- 0.34481 0.34536 0.34585 0.34814 0.35318 Eigenvalues --- 0.35370 0.35395 0.35479 0.35552 0.35631 Eigenvalues --- 0.35677 0.35813 0.35937 0.36100 0.36444 Eigenvalues --- 0.37138 0.41508 0.41996 0.42183 0.42749 Eigenvalues --- 0.43261 0.44592 0.45159 0.45370 0.45999 Eigenvalues --- 0.46641 0.46885 0.47143 0.47394 0.47546 Eigenvalues --- 0.48105 0.48526 0.49203 0.50449 0.51002 Eigenvalues --- 0.52356 0.53404 0.54661 0.55597 0.58818 Eigenvalues --- 0.62864 0.64175 1.22328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-9.87123156D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10816289D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 -0.00000 0.00000 -0.00000 -0.00000 3.31968 R2 3.23348 0.00000 0.00000 0.00000 0.00000 3.23348 R3 2.56593 -0.00000 0.00000 -0.00000 -0.00000 2.56593 R4 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R5 2.66688 -0.00000 0.00000 0.00000 0.00000 2.66688 R6 1.84052 -0.00000 0.00000 -0.00000 -0.00000 1.84052 R7 2.57175 -0.00000 0.00000 -0.00000 -0.00000 2.57175 R8 2.73715 -0.00000 0.00000 -0.00000 -0.00000 2.73715 R9 2.54394 -0.00000 0.00000 -0.00000 -0.00000 2.54394 R10 2.45781 0.00000 0.00000 0.00000 0.00000 2.45781 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50968 0.00000 0.00000 0.00000 0.00000 2.50968 R13 2.50310 -0.00000 0.00000 -0.00000 -0.00000 2.50310 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.20956 0.00000 0.00000 0.00000 0.00000 2.20956 R16 2.94507 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-0.00000 -0.00000 3.14028 D102 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D103 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D106 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D107 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D108 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D110 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D111 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D112 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D113 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D114 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D115 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D116 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D117 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D121 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D122 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D123 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.033347D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755577 -1.464853 2.590330 2 9 0 -3.558752 -1.029029 1.726995 3 9 0 -6.952117 -0.992210 -1.506640 4 8 0 -0.809197 0.388079 -1.204968 5 7 0 -2.246224 1.997528 0.858427 6 7 0 1.598336 -1.026742 0.198298 7 7 0 -2.024847 2.787057 -0.227719 8 7 0 -3.926049 3.413370 0.842355 9 7 0 8.787178 0.604618 -1.729225 10 6 0 -1.522311 -0.149298 -0.112117 11 6 0 -0.843690 -1.505744 0.246131 12 6 0 -1.418487 0.829717 1.079870 13 6 0 -2.986494 -0.388298 -0.484279 14 6 0 -0.758307 -2.413765 -0.975877 15 6 0 0.514419 -1.315229 0.856705 16 6 0 -3.938907 -0.815347 0.441099 17 6 0 -3.442293 -0.174641 -1.786978 18 6 0 2.686256 -0.898609 1.033710 19 6 0 -5.272700 -1.025104 0.132713 20 6 0 -4.770221 -0.373123 -2.150417 21 6 0 -3.386300 2.376689 1.465643 22 6 0 2.412292 -1.099336 2.367822 23 6 0 -5.664275 -0.796202 -1.178537 24 6 0 3.994188 -0.576522 0.460228 25 6 0 -3.061312 3.616128 -0.181432 26 6 0 5.137385 -0.443287 1.264812 27 6 0 4.122971 -0.394205 -0.925712 28 6 0 6.367763 -0.140109 0.709613 29 6 0 5.349234 -0.090890 -1.492825 30 6 0 6.484964 0.038834 -0.678636 31 6 0 7.749041 0.349753 -1.255455 32 1 0 -1.485153 -1.973752 1.001762 33 1 0 -0.376946 1.148103 1.181590 34 1 0 -1.740456 0.372539 2.016449 35 1 0 -0.113624 -1.967406 -1.734285 36 1 0 -1.748817 -2.572398 -1.409964 37 1 0 -0.344514 -3.386253 -0.700312 38 1 0 -1.061171 1.326429 -1.272885 39 1 0 -2.720516 0.151441 -2.528265 40 1 0 -5.976266 -1.351921 0.888060 41 1 0 -5.112695 -0.205118 -3.164734 42 1 0 -3.766792 1.878328 2.346793 43 1 0 3.085525 -1.062347 3.212432 44 1 0 -3.184820 4.399620 -0.915849 45 1 0 5.066617 -0.578597 2.339703 46 1 0 3.241242 -0.494717 -1.549130 47 1 0 7.244445 -0.039989 1.340697 48 1 0 5.438420 0.047631 -2.565216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421393 0.000000 3 F 8.741687 4.687502 0.000000 4 O 4.504016 4.262000 6.303306 0.000000 5 N 4.898814 3.411332 6.056195 2.985460 0.000000 6 N 2.573713 5.378891 8.718844 3.125234 4.935851 7 N 5.809552 4.553711 6.340070 2.861453 1.360910 8 N 6.983559 4.544492 5.838150 4.801946 2.196970 9 N 9.351357 12.924250 15.821656 9.613124 11.418060 10 C 3.771296 2.881553 5.669037 1.411250 2.464725 11 C 2.838062 3.129180 6.375641 2.386094 3.822947 12 C 3.503298 2.907652 6.374206 2.405569 1.448437 13 C 4.961379 2.372287 4.139577 2.421316 2.836023 14 C 3.988747 4.131041 6.376975 2.811655 5.003807 15 C 1.756701 4.174929 7.838296 2.983909 4.312252 16 C 5.203771 1.357832 3.592269 3.735352 3.309322 17 C 6.200612 3.618224 3.614674 2.754739 3.625889 18 C 2.543859 6.284726 9.967967 4.345738 5.722561 19 C 6.524828 2.340805 2.347126 4.869223 4.338493 20 C 7.362132 4.114874 2.357623 4.142826 4.587340 21 C 5.759993 3.420082 5.735764 4.210486 1.346198 22 C 1.711086 6.005744 10.134845 5.035397 5.794016 23 C 7.474353 3.595768 1.343356 4.997500 4.861813 24 C 3.976816 7.671790 11.129373 5.174538 6.762177 25 C 6.933086 5.046486 6.175055 4.066933 2.089388 26 C 4.690505 8.728087 12.415245 6.492520 7.787196 27 C 4.984795 8.151608 11.106423 5.001623 7.033504 28 C 6.065367 10.018031 13.529858 7.446701 8.876509 29 C 6.297747 9.518380 12.334334 6.183732 8.220758 30 C 6.765581 10.382852 13.501991 7.321460 9.079245 31 C 8.184827 11.775492 14.764416 8.558473 10.348381 32 H 2.793456 2.391291 6.094522 3.302244 4.046090 33 H 3.177215 3.893746 7.418921 2.541679 2.078499 34 H 3.152068 2.313952 6.437087 3.353358 2.058496 35 H 4.439635 4.972918 6.911426 2.512431 5.195271 36 H 4.847783 3.936796 5.438811 3.112770 5.126133 37 H 3.966144 4.666866 7.074038 3.836169 5.918722 38 H 5.100613 4.559098 6.335138 0.973963 2.529273 39 H 6.394970 4.494818 4.500899 2.336719 3.886216 40 H 6.944651 2.579233 2.610797 5.840117 5.013272 41 H 8.315305 5.198324 2.598511 4.765780 5.408708 42 H 5.629208 2.979959 5.765000 4.856254 2.131095 43 H 2.444929 6.808380 11.091835 6.065147 6.582684 44 H 7.887462 6.049353 6.604043 4.671149 3.130345 45 H 4.408326 8.658827 12.625981 6.929960 7.893558 46 H 4.924919 7.566928 10.205580 4.159788 6.489985 47 H 6.759972 10.855251 14.510562 8.457234 9.718892 48 H 7.127151 10.026533 12.479072 6.403038 8.635808 6 7 8 9 10 6 N 0.000000 7 N 5.277689 0.000000 8 N 7.116757 2.269779 0.000000 9 N 7.619457 11.131821 13.271332 0.000000 10 C 3.256486 2.981290 4.402452 10.462742 0.000000 11 C 2.489021 4.477478 5.835590 10.055311 1.558465 12 C 3.650319 2.430770 3.608260 10.587601 1.545990 13 C 4.679122 3.327683 4.134660 11.880872 1.529529 14 C 2.975951 5.404852 6.877214 10.039644 2.541180 15 C 1.300616 4.944957 6.486726 8.877578 2.538952 16 C 5.546594 4.133795 4.247732 12.987681 2.567023 17 C 5.484099 3.634845 4.474510 12.254409 2.547967 18 C 1.377643 6.113087 7.896351 6.864018 4.425655 19 C 6.871350 5.021059 4.692240 14.275958 3.859067 20 C 6.819252 4.606580 4.899678 13.599133 3.841052 21 C 6.167342 2.211206 1.324584 12.709878 3.513459 22 C 2.318324 6.444307 7.928817 7.767137 4.746975 23 C 7.395563 5.195117 4.982563 14.529627 4.325691 24 C 2.451818 6.929337 8.876678 5.400143 5.562540 25 C 6.588836 1.328067 1.355368 12.322807 4.068386 26 C 3.742023 7.997521 9.858910 4.835633 6.806902 27 C 2.835010 6.957247 9.078018 4.837159 5.708863 28 C 4.878011 8.937718 10.890703 3.515127 7.932754 29 C 4.219591 8.016242 10.186451 3.515548 7.009129 30 C 5.077755 8.953934 11.049439 2.593075 8.029494 31 C 6.468331 10.125491 12.251297 1.169249 9.354904 32 H 3.324198 4.946534 5.916457 10.937416 2.137929 33 H 3.098153 2.718069 4.224056 9.630648 2.160738 34 H 4.051073 3.308635 3.924534 11.176538 2.202429 35 H 2.747824 5.341108 7.080001 9.264967 2.814488 36 H 4.022312 5.495240 6.755939 11.009203 2.758102 37 H 3.185822 6.415342 7.838500 10.018658 3.494432 38 H 3.843796 2.038254 4.127602 9.885303 1.933340 39 H 5.241636 3.566923 4.842992 11.544300 2.713653 40 H 7.612891 5.830078 5.187820 15.120764 4.720633 41 H 7.551356 5.207108 5.527961 13.997243 4.713008 42 H 6.468389 3.238560 2.155238 13.260408 3.898102 43 H 3.361249 7.264189 8.649363 7.727069 5.754861 44 H 7.318832 2.102241 2.147881 12.585402 4.909437 45 H 4.100661 8.258822 9.952181 5.639037 7.043415 46 H 2.456765 6.344120 8.506610 5.656711 4.987560 47 H 5.844425 9.816918 11.702733 3.495706 8.886992 48 H 4.851549 8.286658 10.518223 3.496183 7.382970 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527601 0.000000 14 C 1.524827 3.896423 3.051066 0.000000 15 C 1.501185 2.895984 3.861843 2.486959 0.000000 16 C 3.177267 3.076814 1.394915 3.831316 4.500525 17 C 3.557823 3.650116 1.396577 3.588224 4.893421 18 C 3.667344 4.454005 5.894472 4.266046 2.218509 19 C 4.456457 4.380916 2.452130 4.851505 5.839442 20 C 4.737501 4.807878 2.440887 4.651798 6.152866 21 C 4.798475 2.532633 3.406934 5.984632 5.405245 22 C 3.907449 4.478274 6.147109 4.791737 2.435571 23 C 5.076531 5.076488 2.796228 5.169730 6.525937 24 C 4.930959 5.626590 7.046803 5.293776 3.579340 25 C 5.597699 3.471865 4.016559 6.503429 6.179148 26 C 6.159528 6.680884 8.310220 6.607772 4.722145 27 C 5.222687 6.018978 7.123158 5.282803 4.128795 28 C 7.354239 7.855148 9.433403 7.667546 5.971950 29 C 6.586205 7.298516 8.401784 6.554772 5.513142 30 C 7.546528 8.135255 9.483075 7.653010 6.311748 31 C 8.918109 9.472470 10.788472 8.949310 7.718364 32 H 1.096122 2.805349 2.641213 2.152434 2.110209 33 H 2.852339 1.093858 3.456210 4.181746 2.639713 34 H 2.732428 1.090804 2.895708 4.205011 3.045986 35 H 2.160596 4.176845 3.508486 1.090887 2.744631 36 H 2.167869 4.228804 2.675636 1.093027 3.441003 37 H 2.163618 4.700731 4.001806 1.092196 2.729690 38 H 3.221166 2.431020 2.696119 3.764172 3.741122 39 H 3.737113 3.895379 2.130714 3.583359 4.906522 40 H 5.174849 5.056647 3.427918 5.641708 6.490864 41 H 5.616941 5.721426 3.426240 5.350693 7.004907 42 H 4.940571 2.866917 3.709640 6.205899 5.545082 43 H 4.943103 5.330464 7.140688 5.843226 3.496281 44 H 6.457895 4.455000 4.811418 7.232827 7.034615 45 H 6.338326 6.754784 8.536023 6.949147 4.844009 46 H 4.575130 5.511701 6.319013 4.473003 3.727848 47 H 8.292433 8.710385 10.398267 8.662872 6.866858 48 H 7.055605 7.804838 8.689045 6.854479 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652136 6.785243 0.000000 19 C 1.384956 2.785479 8.010792 0.000000 20 C 2.757281 1.390997 8.124890 2.426983 0.000000 21 C 3.397670 4.134243 6.913038 4.111861 4.748957 22 C 6.643090 7.238342 1.376664 8.003770 8.516476 23 C 2.366533 2.386157 8.639207 1.387480 1.386680 24 C 7.936712 7.778991 1.464004 9.283518 9.147223 25 C 4.560229 4.134350 7.409046 5.150724 4.765647 26 C 9.121185 9.110240 2.503749 10.487613 10.479950 27 C 8.187760 7.617296 2.481513 9.476124 8.977148 28 C 10.332255 10.122814 3.772778 11.688302 11.501685 29 C 9.514960 8.796845 3.758622 10.786131 10.144725 30 C 10.518580 9.991217 4.270961 11.833550 11.358478 31 C 11.867767 11.216214 5.694776 13.167497 12.572009 32 H 2.770768 3.852826 4.307854 4.000086 4.825963 33 H 4.134130 4.467483 3.687019 5.458148 5.719900 34 H 2.953979 4.202584 4.709286 4.240120 5.205598 35 H 4.548882 3.781114 4.079638 5.566838 4.939514 36 H 3.363058 2.959602 5.333196 4.146291 3.809720 37 H 4.564212 4.592551 4.287280 5.527745 5.546948 38 H 3.975716 2.861336 4.930962 5.024181 4.173199 39 H 3.352056 1.084803 6.559227 3.870233 2.149238 40 H 2.153721 3.868182 8.675597 1.082757 3.412467 41 H 3.840857 2.165498 8.884340 3.401637 1.083675 42 H 3.304115 4.626882 7.146845 3.949661 5.128430 43 H 7.555391 8.270098 2.221048 8.907636 9.536661 44 H 5.441124 4.663584 8.145032 5.906467 5.178487 45 H 9.206532 9.465423 2.733888 10.581666 10.815118 46 H 7.457771 6.695421 2.672490 8.694660 8.034915 47 H 11.246236 11.135836 4.648500 12.613826 12.516031 48 H 9.885187 8.917518 4.628395 11.097642 10.225724 21 22 23 24 25 21 C 0.000000 22 C 6.820583 0.000000 23 C 4.716789 8.826069 0.000000 24 C 8.012735 2.532715 9.798965 0.000000 25 C 2.086788 7.661243 5.219032 8.232261 0.000000 26 C 8.980302 3.012170 11.080179 1.404281 9.262241 27 C 8.353777 3.777698 9.798760 1.403800 8.261395 28 C 10.101862 4.394943 12.196947 2.426213 10.188756 29 C 9.547305 4.954512 11.040545 2.426192 9.284343 30 C 10.368479 5.211813 12.188158 2.807069 10.206646 31 C 11.640819 6.611270 13.462399 4.230895 11.344006 32 H 4.770313 4.221469 4.858537 5.680554 5.927140 33 H 3.262871 3.773325 6.107894 4.754104 3.892917 34 H 2.651190 4.419864 5.193288 6.017365 4.134756 35 H 6.310397 4.895005 5.700026 4.860511 6.502005 36 H 5.953481 5.810026 4.305722 6.361073 6.444361 37 H 6.866973 4.716293 5.936069 5.297715 7.528849 38 H 3.742835 5.586057 5.069816 5.672879 3.230257 39 H 4.620205 7.202905 3.374242 7.385680 4.198550 40 H 4.576467 8.521819 2.162633 10.009707 5.858522 41 H 5.575532 9.382655 2.144435 9.808853 5.264046 42 H 1.081463 6.859155 4.814717 8.355730 3.147947 43 H 7.534107 1.080729 9.793387 2.938762 8.437420 44 H 3.131189 8.505802 5.763096 8.842721 1.080963 45 H 8.997195 2.705070 11.295017 2.163916 9.487628 46 H 7.826758 4.049103 8.918322 2.147357 7.647996 47 H 10.902692 5.052416 13.173969 3.409877 11.040503 48 H 9.977376 5.899818 11.220729 3.410086 9.521662 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413586 2.414038 1.404632 1.403430 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423827 32 H 6.802171 6.136870 8.069442 7.515117 8.390292 33 H 5.739973 5.202757 6.882830 6.440243 7.195604 34 H 6.966723 6.604845 8.228842 7.924233 8.662123 35 H 6.236234 4.591022 7.163800 5.781214 6.977159 36 H 7.688128 6.281474 8.734272 7.519779 8.668824 37 H 6.524874 5.381596 7.588149 6.626180 7.640253 38 H 6.927762 5.473247 7.827521 6.568900 7.678227 39 H 8.745727 7.049767 9.652237 8.139516 9.390137 40 H 11.157096 10.305414 12.404652 11.641553 12.636098 41 H 11.168784 9.505077 12.116753 10.595295 11.863637 42 H 9.265255 8.838667 10.462488 10.085753 10.845988 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872594 8.739831 10.700612 9.660624 10.610251 45 H 1.085683 3.404027 2.131301 3.873758 3.391651 46 H 3.393563 1.084527 3.873345 2.147063 3.400613 47 H 2.146651 3.873717 1.084833 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785911 0.000000 33 H 8.521045 3.317595 0.000000 34 H 10.037750 2.569017 1.776977 0.000000 35 H 8.210968 3.060569 4.275285 4.710619 0.000000 36 H 9.938417 2.498864 4.737121 4.518078 1.773430 37 H 8.931493 2.488629 4.909480 4.843342 1.770745 38 H 8.864199 4.030506 2.554293 3.491569 3.458335 39 H 10.548507 4.301588 4.499853 4.654441 3.451928 40 H 13.995513 4.535382 6.139109 4.710531 6.451828 41 H 13.014510 5.800587 6.568794 6.208891 5.490223 42 H 12.162530 4.674773 3.658139 2.546088 6.692570 43 H 6.610932 5.158373 4.582479 5.174878 5.960175 44 H 11.664736 6.869204 4.780770 5.186707 7.116256 45 H 4.580654 6.830977 5.827100 6.880800 6.735062 46 H 4.595610 5.570763 4.821511 6.187310 3.668544 47 H 2.673298 8.947637 7.715081 9.019716 8.204366 48 H 2.673148 8.046439 7.004860 8.522528 5.964563 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961376 4.801125 0.000000 39 H 3.100661 4.637033 2.389561 0.000000 40 H 4.964051 6.195002 6.000117 4.952906 0.000000 41 H 4.472013 6.239273 4.726476 2.500949 4.299540 42 H 6.163960 6.979444 4.552697 5.276648 4.176623 43 H 6.856942 5.698707 6.558918 8.254635 9.359626 44 H 7.135495 8.290573 3.752581 4.567547 6.642776 45 H 8.030280 6.812119 7.364082 9.212465 11.164702 46 H 5.407107 4.683921 4.680132 6.076083 9.572729 47 H 9.739507 8.541399 8.813691 10.691397 13.293353 48 H 7.736635 6.979380 6.749083 8.159680 12.007452 41 42 43 44 45 41 H 0.000000 42 H 6.043933 0.000000 43 H 10.421798 7.506740 0.000000 44 H 5.475198 4.164185 9.284019 0.000000 45 H 11.578286 9.168732 2.218197 10.171896 0.000000 46 H 8.513653 8.361943 4.797804 8.102459 4.296749 47 H 13.153899 11.222277 4.673888 11.557322 2.455818 48 H 10.571155 10.593168 6.336354 9.799004 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480758 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935727 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6126570857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2271 2048. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1461 487. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000774 -0.000004572 -0.000002097 2 9 -0.000000415 -0.000003228 -0.000002475 3 9 0.000000634 0.000002348 -0.000003426 4 8 0.000000294 0.000002044 0.000000650 5 7 -0.000000170 -0.000001516 0.000002782 6 7 -0.000000089 -0.000000363 -0.000001006 7 7 -0.000000221 0.000000341 0.000004615 8 7 -0.000000555 -0.000001535 0.000005091 9 7 0.000000434 0.000003339 0.000003732 10 6 0.000000180 0.000000139 -0.000000486 11 6 0.000000047 -0.000000532 -0.000002634 12 6 -0.000000364 -0.000001969 0.000001296 13 6 0.000000310 0.000000719 -0.000001256 14 6 0.000000385 0.000001644 -0.000004226 15 6 -0.000000076 -0.000001450 -0.000002082 16 6 -0.000000319 -0.000001024 -0.000002264 17 6 0.000000336 0.000002978 -0.000001304 18 6 -0.000000357 -0.000001727 -0.000000810 19 6 -0.000000085 -0.000000461 -0.000003219 20 6 0.000000506 0.000003486 -0.000001670 21 6 -0.000000554 -0.000002847 0.000003566 22 6 -0.000000574 -0.000004074 -0.000001014 23 6 0.000000329 0.000001796 -0.000002791 24 6 -0.000000134 -0.000000685 0.000000286 25 6 0.000000202 -0.000000005 0.000005571 26 6 -0.000000323 -0.000002041 0.000000886 27 6 0.000000295 0.000001757 0.000000641 28 6 -0.000000162 -0.000001004 0.000001656 29 6 0.000000453 0.000002788 0.000001616 30 6 0.000000178 0.000001415 0.000002052 31 6 0.000000246 0.000002452 0.000003032 32 1 -0.000000248 -0.000001862 -0.000003650 33 1 -0.000000411 -0.000002136 0.000002107 34 1 -0.000000604 -0.000003663 0.000000408 35 1 0.000000548 0.000002994 -0.000003263 36 1 0.000000460 0.000002357 -0.000004795 37 1 0.000000313 0.000001185 -0.000005818 38 1 0.000000284 0.000002128 0.000002244 39 1 0.000000730 0.000004286 -0.000000286 40 1 -0.000000170 -0.000001825 -0.000003834 41 1 0.000000916 0.000005297 -0.000001557 42 1 -0.000000788 -0.000004328 0.000002515 43 1 -0.000000829 -0.000005538 -0.000000731 44 1 0.000000035 0.000001453 0.000007025 45 1 -0.000000649 -0.000003938 0.000000641 46 1 0.000000456 0.000002809 0.000000269 47 1 -0.000000396 -0.000002099 0.000002173 48 1 0.000000695 0.000004670 0.000001839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007025 RMS 0.000002263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000043 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 48 Trust test= 0.00D+00 RLast= 7.64D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 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 0 Eigenvalues --- 0.00115 0.00207 0.00289 0.00391 0.00503 Eigenvalues --- 0.00558 0.00978 0.01326 0.01438 0.01515 Eigenvalues --- 0.01526 0.01803 0.01886 0.02030 0.02043 Eigenvalues --- 0.02115 0.02123 0.02132 0.02156 0.02171 Eigenvalues --- 0.02176 0.02198 0.02207 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02265 0.02276 0.02365 Eigenvalues --- 0.02381 0.02459 0.02842 0.03840 0.03896 Eigenvalues --- 0.04810 0.05035 0.05193 0.05503 0.05631 Eigenvalues --- 0.05672 0.05951 0.06444 0.06669 0.07053 Eigenvalues --- 0.07795 0.08203 0.08428 0.09324 0.12280 Eigenvalues --- 0.14659 0.15680 0.15834 0.15986 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16029 Eigenvalues --- 0.16046 0.16075 0.16209 0.16837 0.17155 Eigenvalues --- 0.18002 0.19246 0.19784 0.21551 0.22098 Eigenvalues --- 0.22616 0.23041 0.23428 0.23779 0.24139 Eigenvalues --- 0.24235 0.24512 0.24729 0.24884 0.25006 Eigenvalues --- 0.25211 0.25260 0.26092 0.26361 0.27321 Eigenvalues --- 0.27584 0.28889 0.29850 0.30070 0.32202 Eigenvalues --- 0.32392 0.32943 0.33485 0.34178 0.34313 Eigenvalues --- 0.34494 0.34534 0.34586 0.34813 0.35320 Eigenvalues --- 0.35368 0.35395 0.35481 0.35552 0.35633 Eigenvalues --- 0.35676 0.35816 0.35940 0.36104 0.36440 Eigenvalues --- 0.37158 0.41507 0.41932 0.42204 0.42750 Eigenvalues --- 0.43231 0.44691 0.45110 0.45349 0.46023 Eigenvalues --- 0.46633 0.46883 0.47128 0.47385 0.47574 Eigenvalues --- 0.48101 0.48531 0.49168 0.50434 0.51056 Eigenvalues --- 0.52340 0.53438 0.54836 0.55633 0.58810 Eigenvalues --- 0.62842 0.64189 1.22337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.05425948D-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= 1.14964017D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 0.00000 0.00000 0.00000 0.00000 3.31968 R2 3.23348 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.56593 0.00000 0.00000 0.00000 0.00000 2.56593 R4 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R5 2.66688 -0.00000 0.00000 -0.00000 -0.00000 2.66688 R6 1.84052 -0.00000 0.00000 -0.00000 -0.00000 1.84052 R7 2.57175 -0.00000 0.00000 -0.00000 -0.00000 2.57175 R8 2.73715 0.00000 0.00000 0.00000 0.00000 2.73715 R9 2.54394 0.00000 0.00000 0.00000 0.00000 2.54395 R10 2.45781 -0.00000 0.00000 -0.00000 -0.00000 2.45781 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50968 -0.00000 0.00000 -0.00000 -0.00000 2.50968 R13 2.50310 0.00000 0.00000 0.00000 0.00000 2.50310 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.20956 -0.00000 0.00000 -0.00000 -0.00000 2.20956 R16 2.94507 0.00000 0.00000 0.00000 0.00000 2.94507 R17 2.92150 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89039 0.00000 0.00000 0.00000 0.00000 2.89039 R19 2.88150 -0.00000 0.00000 0.00000 0.00000 2.88150 R20 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R21 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 R22 2.06709 -0.00000 0.00000 -0.00000 -0.00000 2.06709 R23 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R24 2.63601 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R28 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R29 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R30 2.62860 -0.00000 0.00000 -0.00000 -0.00000 2.62860 R31 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R32 2.60152 0.00000 0.00000 0.00000 0.00000 2.60152 R33 2.76657 0.00000 0.00000 0.00000 0.00000 2.76657 R34 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R39 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R40 2.65371 0.00000 0.00000 0.00000 0.00000 2.65371 R41 2.65280 -0.00000 0.00000 -0.00000 -0.00000 2.65280 R42 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R43 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R44 2.05164 0.00000 0.00000 0.00000 0.00000 2.05164 R45 2.61667 -0.00000 0.00000 -0.00000 -0.00000 2.61667 R46 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R47 2.65437 -0.00000 0.00000 -0.00000 -0.00000 2.65437 R48 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R49 2.65210 -0.00000 0.00000 -0.00000 -0.00000 2.65210 R50 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R51 2.69064 -0.00000 0.00000 -0.00000 -0.00000 2.69064 A1 1.55719 -0.00000 0.00000 -0.00000 -0.00000 1.55719 A2 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A3 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A4 1.91172 0.00000 0.00000 0.00000 0.00000 1.91172 A5 2.26802 -0.00000 0.00000 -0.00000 -0.00000 2.26802 A6 1.95172 0.00000 0.00000 0.00000 0.00000 1.95172 A7 1.77971 0.00000 0.00000 0.00000 0.00000 1.77971 A8 1.78497 -0.00000 0.00000 -0.00000 -0.00000 1.78497 A9 1.86440 -0.00000 0.00000 0.00000 0.00000 1.86440 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93349 0.00000 0.00000 -0.00000 -0.00000 1.93349 A12 1.92271 0.00000 0.00000 0.00000 0.00000 1.92271 A13 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93741 -0.00000 0.00000 -0.00000 -0.00000 1.93741 A16 1.95733 0.00000 0.00000 -0.00000 -0.00000 1.95733 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92930 0.00000 0.00000 -0.00000 -0.00000 1.92930 A19 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A20 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A21 1.93298 -0.00000 0.00000 -0.00000 -0.00000 1.93298 A22 1.90041 0.00000 0.00000 0.00000 0.00000 1.90041 A23 1.87602 0.00000 0.00000 0.00000 0.00000 1.87602 A24 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A25 1.95711 0.00000 0.00000 -0.00000 -0.00000 1.95710 A26 1.89990 -0.00000 0.00000 0.00000 0.00000 1.89990 A27 2.14127 0.00000 0.00000 0.00000 0.00000 2.14127 A28 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.02952 -0.00000 0.00000 -0.00000 -0.00000 2.02952 A30 1.92473 -0.00000 0.00000 -0.00000 -0.00000 1.92473 A31 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A32 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A33 1.89529 0.00000 0.00000 0.00000 0.00000 1.89529 A34 1.89213 0.00000 0.00000 0.00000 0.00000 1.89213 A35 1.89052 0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98675 0.00000 0.00000 0.00000 0.00000 1.98675 A37 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07747 0.00000 0.00000 0.00000 0.00000 2.07747 A40 2.04504 0.00000 0.00000 0.00000 0.00000 2.04504 A41 2.16061 -0.00000 0.00000 -0.00000 -0.00000 2.16061 A42 2.13348 -0.00000 0.00000 -0.00000 -0.00000 2.13348 A43 2.05583 -0.00000 0.00000 -0.00000 -0.00000 2.05583 A44 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A45 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A46 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A47 2.20121 -0.00000 0.00000 -0.00000 -0.00000 2.20121 A48 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A49 2.11316 -0.00000 0.00000 -0.00000 -0.00000 2.11316 A50 2.12433 0.00000 0.00000 0.00000 0.00000 2.12433 A51 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A54 1.93187 -0.00000 0.00000 -0.00000 -0.00000 1.93187 A55 2.13611 0.00000 0.00000 0.00000 0.00000 2.13611 A56 2.21516 0.00000 0.00000 0.00000 0.00000 2.21516 A57 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A58 2.10462 0.00000 0.00000 0.00000 0.00000 2.10462 A59 2.25029 0.00000 0.00000 -0.00000 -0.00000 2.25029 A60 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.13027 0.00000 0.00000 0.00000 0.00000 2.13027 A63 2.12202 -0.00000 0.00000 -0.00000 -0.00000 2.12202 A64 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A65 2.06992 -0.00000 0.00000 0.00000 0.00000 2.06992 A66 2.01624 0.00000 0.00000 0.00000 0.00000 2.01624 A67 2.11527 0.00000 0.00000 0.00000 0.00000 2.11527 A68 2.15164 -0.00000 0.00000 -0.00000 -0.00000 2.15164 A69 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A70 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A71 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A72 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A73 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07247 A74 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A75 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A76 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A77 2.08951 0.00000 0.00000 0.00000 0.00000 2.08951 A78 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A79 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A80 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A81 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A82 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A83 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14210 -0.00000 0.00000 -0.00000 -0.00000 3.14210 D1 0.00782 -0.00000 0.00000 -0.00000 -0.00000 0.00782 D2 -3.12794 -0.00000 0.00000 -0.00000 -0.00000 -3.12794 D3 -0.00658 0.00000 0.00000 -0.00000 -0.00000 -0.00658 D4 -3.13725 0.00000 0.00000 -0.00000 -0.00000 -3.13725 D5 -2.87331 -0.00000 0.00000 0.00000 0.00000 -2.87331 D6 -0.79822 0.00000 0.00000 0.00000 0.00000 -0.79822 D7 1.32580 -0.00000 0.00000 0.00000 0.00000 1.32580 D8 3.00383 -0.00000 0.00000 -0.00000 -0.00000 3.00383 D9 0.01649 -0.00000 0.00000 -0.00000 -0.00000 0.01649 D10 -1.03679 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -3.14131 D120 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D121 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00051 D122 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D123 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.811851D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755578 -1.464851 2.590333 2 9 0 -3.558753 -1.029030 1.726995 3 9 0 -6.952115 -0.992212 -1.506641 4 8 0 -0.809196 0.388078 -1.204966 5 7 0 -2.246225 1.997529 0.858425 6 7 0 1.598336 -1.026741 0.198300 7 7 0 -2.024845 2.787057 -0.227721 8 7 0 -3.926050 3.413372 0.842348 9 7 0 8.787176 0.604620 -1.729227 10 6 0 -1.522310 -0.149298 -0.112116 11 6 0 -0.843690 -1.505744 0.246135 12 6 0 -1.418489 0.829718 1.079871 13 6 0 -2.986493 -0.388299 -0.484279 14 6 0 -0.758307 -2.413767 -0.975872 15 6 0 0.514419 -1.315228 0.856708 16 6 0 -3.938908 -0.815349 0.441099 17 6 0 -3.442292 -0.174642 -1.786978 18 6 0 2.686257 -0.898609 1.033711 19 6 0 -5.272700 -1.025105 0.132712 20 6 0 -4.770219 -0.373124 -2.150417 21 6 0 -3.386303 2.376691 1.465638 22 6 0 2.412293 -1.099335 2.367824 23 6 0 -5.664274 -0.796204 -1.178537 24 6 0 3.994188 -0.576522 0.460228 25 6 0 -3.061311 3.616128 -0.181438 26 6 0 5.137388 -0.443300 1.264810 27 6 0 4.122967 -0.394192 -0.925710 28 6 0 6.367766 -0.140121 0.709610 29 6 0 5.349230 -0.090877 -1.492824 30 6 0 6.484963 0.038835 -0.678637 31 6 0 7.749039 0.349754 -1.255457 32 1 0 -1.485153 -1.973751 1.001766 33 1 0 -0.376948 1.148104 1.181592 34 1 0 -1.740460 0.372541 2.016449 35 1 0 -0.113624 -1.967408 -1.734281 36 1 0 -1.748817 -2.572400 -1.409959 37 1 0 -0.344514 -3.386254 -0.700306 38 1 0 -1.061169 1.326427 -1.272885 39 1 0 -2.720515 0.151440 -2.528264 40 1 0 -5.976266 -1.351923 0.888059 41 1 0 -5.112693 -0.205120 -3.164734 42 1 0 -3.766796 1.878330 2.346788 43 1 0 3.085526 -1.062345 3.212433 44 1 0 -3.184816 4.399619 -0.915855 45 1 0 5.066623 -0.578621 2.339700 46 1 0 3.241236 -0.494696 -1.549127 47 1 0 7.244450 -0.040011 1.340692 48 1 0 5.438413 0.047653 -2.565214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421396 0.000000 3 F 8.741689 4.687502 0.000000 4 O 4.504015 4.262001 6.303305 0.000000 5 N 4.898817 3.411335 6.056195 2.985459 0.000000 6 N 2.573713 5.378892 8.718844 3.125233 4.935851 7 N 5.809553 4.553714 6.340071 2.861453 1.360910 8 N 6.983562 4.544496 5.838150 4.801945 2.196970 9 N 9.351357 12.924250 15.821653 9.613121 11.418059 10 C 3.771297 2.881554 5.669038 1.411250 2.464725 11 C 2.838062 3.129180 6.375641 2.386094 3.822947 12 C 3.503300 2.907653 6.374205 2.405569 1.448437 13 C 4.961380 2.372288 4.139577 2.421317 2.836023 14 C 3.988747 4.131039 6.376974 2.811655 5.003806 15 C 1.756701 4.174930 7.838297 2.983908 4.312252 16 C 5.203773 1.357832 3.592269 3.735352 3.309323 17 C 6.200613 3.618225 3.614674 2.754739 3.625888 18 C 2.543859 6.284727 9.967967 4.345737 5.722562 19 C 6.524831 2.340805 2.347125 4.869223 4.338494 20 C 7.362134 4.114875 2.357623 4.142826 4.587339 21 C 5.759996 3.420085 5.735762 4.210485 1.346198 22 C 1.711087 6.005747 10.134846 5.035397 5.794018 23 C 7.474354 3.595768 1.343356 4.997500 4.861813 24 C 3.976816 7.671791 11.129372 5.174536 6.762178 25 C 6.933087 5.046490 6.175056 4.066932 2.089388 26 C 4.690505 8.728091 12.415246 6.492523 7.787204 27 C 4.984795 8.151607 11.106420 5.001617 7.033497 28 C 6.065367 10.018034 13.529858 7.446703 8.876516 29 C 6.297747 9.518379 12.334330 6.183727 8.220751 30 C 6.765581 10.382853 13.501989 7.321458 9.079245 31 C 8.184827 11.775493 14.764414 8.558470 10.348380 32 H 2.793456 2.391290 6.094522 3.302244 4.046090 33 H 3.177215 3.893747 7.418920 2.541680 2.078499 34 H 3.152072 2.313952 6.437085 3.353358 2.058496 35 H 4.439635 4.972916 6.911424 2.512431 5.195271 36 H 4.847782 3.936793 5.438810 3.112770 5.126133 37 H 3.966144 4.666865 7.074037 3.836169 5.918722 38 H 5.100613 4.559099 6.335138 0.973963 2.529271 39 H 6.394971 4.494818 4.500899 2.336719 3.886214 40 H 6.944654 2.579233 2.610797 5.840117 5.013274 41 H 8.315306 5.198324 2.598511 4.765780 5.408707 42 H 5.629213 2.979961 5.764997 4.856254 2.131096 43 H 2.444929 6.808383 11.091836 6.065147 6.582686 44 H 7.887463 6.049357 6.604045 4.671148 3.130345 45 H 4.408325 8.658833 12.625984 6.929965 7.893572 46 H 4.924919 7.566924 10.205574 4.159777 6.489971 47 H 6.759972 10.855256 14.510564 8.457237 9.718902 48 H 7.127151 10.026530 12.479066 6.403030 8.635797 6 7 8 9 10 6 N 0.000000 7 N 5.277689 0.000000 8 N 7.116758 2.269779 0.000000 9 N 7.619457 11.131817 13.271330 0.000000 10 C 3.256486 2.981290 4.402452 10.462741 0.000000 11 C 2.489021 4.477478 5.835590 10.055311 1.558465 12 C 3.650321 2.430770 3.608260 10.587601 1.545990 13 C 4.679122 3.327684 4.134659 11.880870 1.529529 14 C 2.975951 5.404851 6.877213 10.039643 2.541180 15 C 1.300616 4.944957 6.486727 8.877578 2.538952 16 C 5.546594 4.133798 4.247734 12.987680 2.567024 17 C 5.484099 3.634845 4.474508 12.254407 2.547967 18 C 1.377643 6.113087 7.896353 6.864018 4.425655 19 C 6.871350 5.021061 4.692242 14.275957 3.859068 20 C 6.819251 4.606581 4.899676 13.599131 3.841053 21 C 6.167343 2.211206 1.324585 12.709877 3.513459 22 C 2.318324 6.444307 7.928820 7.767137 4.746975 23 C 7.395562 5.195119 4.982563 14.529624 4.325692 24 C 2.451818 6.929336 8.876679 5.400143 5.562540 25 C 6.588835 1.328067 1.355368 12.322803 4.068386 26 C 3.742023 7.997527 9.858920 4.835633 6.806904 27 C 2.835010 6.957236 9.078009 4.837159 5.708859 28 C 4.878011 8.937723 10.890710 3.515127 7.932756 29 C 4.219591 8.016232 10.186442 3.515547 7.009126 30 C 5.077755 8.953931 11.049438 2.593075 8.029493 31 C 6.468331 10.125488 12.251295 1.169248 9.354903 32 H 3.324198 4.946534 5.916458 10.937416 2.137929 33 H 3.098154 2.718069 4.224056 9.630649 2.160738 34 H 4.051076 3.308635 3.924534 11.176541 2.202429 35 H 2.747823 5.341107 7.080000 9.264966 2.814487 36 H 4.022312 5.495240 6.755938 11.009202 2.758102 37 H 3.185822 6.415342 7.838500 10.018658 3.494432 38 H 3.843795 2.038253 4.127601 9.885300 1.933340 39 H 5.241635 3.566922 4.842989 11.544297 2.713653 40 H 7.612891 5.830081 5.187823 15.120763 4.720633 41 H 7.551356 5.207108 5.527958 13.997239 4.713008 42 H 6.468391 3.238560 2.155238 13.260409 3.898102 43 H 3.361249 7.264190 8.649366 7.727068 5.754862 44 H 7.318830 2.102241 2.147881 12.585396 4.909437 45 H 4.100661 8.258836 9.952197 5.639037 7.043420 46 H 2.456765 6.344102 8.506593 5.656711 4.987552 47 H 5.844425 9.816928 11.702746 3.495706 8.886995 48 H 4.851549 8.286642 10.518208 3.496183 7.382964 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527601 0.000000 14 C 1.524827 3.896423 3.051065 0.000000 15 C 1.501185 2.895985 3.861843 2.486959 0.000000 16 C 3.177267 3.076814 1.394915 3.831314 4.500525 17 C 3.557824 3.650115 1.396577 3.588224 4.893422 18 C 3.667344 4.454007 5.894472 4.266045 2.218508 19 C 4.456457 4.380916 2.452130 4.851504 5.839443 20 C 4.737502 4.807878 2.440887 4.651798 6.152867 21 C 4.798475 2.532633 3.406933 5.984632 5.405247 22 C 3.907449 4.478277 6.147110 4.791736 2.435571 23 C 5.076531 5.076487 2.796228 5.169729 6.525938 24 C 4.930959 5.626592 7.046803 5.293775 3.579340 25 C 5.597699 3.471865 4.016560 6.503429 6.179148 26 C 6.159528 6.680891 8.310222 6.607769 4.722145 27 C 5.222687 6.018974 7.123154 5.282805 4.128795 28 C 7.354239 7.855154 9.433405 7.667543 5.971950 29 C 6.586205 7.298512 8.401780 6.554774 5.513142 30 C 7.546528 8.135256 9.483074 7.653010 6.311748 31 C 8.918108 9.472471 10.788471 8.949310 7.718364 32 H 1.096122 2.805349 2.641213 2.152434 2.110209 33 H 2.852339 1.093858 3.456210 4.181747 2.639714 34 H 2.732428 1.090804 2.895707 4.205012 3.045988 35 H 2.160596 4.176845 3.508485 1.090887 2.744631 36 H 2.167869 4.228804 2.675635 1.093027 3.441003 37 H 2.163618 4.700731 4.001806 1.092196 2.729690 38 H 3.221166 2.431020 2.696119 3.764173 3.741121 39 H 3.737114 3.895378 2.130714 3.583360 4.906522 40 H 5.174849 5.056647 3.427918 5.641707 6.490865 41 H 5.616942 5.721425 3.426240 5.350693 7.004907 42 H 4.940572 2.866917 3.709639 6.205898 5.545084 43 H 4.943103 5.330467 7.140689 5.843226 3.496281 44 H 6.457895 4.455000 4.811419 7.232826 7.034615 45 H 6.338326 6.754796 8.536027 6.949143 4.844009 46 H 4.575129 5.511691 6.319006 4.473008 3.727848 47 H 8.292433 8.710394 10.398270 8.662869 6.866858 48 H 7.055604 7.804831 8.689039 6.854483 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652137 6.785243 0.000000 19 C 1.384956 2.785479 8.010792 0.000000 20 C 2.757281 1.390997 8.124890 2.426983 0.000000 21 C 3.397671 4.134240 6.913040 4.111861 4.748954 22 C 6.643092 7.238343 1.376664 8.003772 8.516477 23 C 2.366533 2.386157 8.639207 1.387480 1.386680 24 C 7.936713 7.778990 1.464004 9.283518 9.147223 25 C 4.560232 4.134349 7.409046 5.150726 4.765646 26 C 9.121188 9.110242 2.503749 10.487616 10.479952 27 C 8.187757 7.617292 2.481513 9.476122 8.977144 28 C 10.332258 10.122815 3.772778 11.688304 11.501685 29 C 9.514958 8.796841 3.758622 10.786128 10.144720 30 C 10.518579 9.991215 4.270961 11.833550 11.358476 31 C 11.867766 11.216212 5.694776 13.167496 12.572006 32 H 2.770768 3.852828 4.307854 4.000087 4.825964 33 H 4.134130 4.467483 3.687021 5.458148 5.719900 34 H 2.953977 4.202582 4.709290 4.240118 5.205597 35 H 4.548880 3.781113 4.079638 5.566836 4.939513 36 H 3.363056 2.959602 5.333196 4.146289 3.809720 37 H 4.564211 4.592552 4.287279 5.527744 5.546948 38 H 3.975716 2.861337 4.930961 5.024182 4.173199 39 H 3.352056 1.084803 6.559226 3.870233 2.149238 40 H 2.153721 3.868182 8.675598 1.082757 3.412467 41 H 3.840857 2.165497 8.884339 3.401636 1.083675 42 H 3.304115 4.626879 7.146849 3.949660 5.128426 43 H 7.555394 8.270099 2.221048 8.907638 9.536662 44 H 5.441127 4.663584 8.145031 5.906470 5.178487 45 H 9.206537 9.465427 2.733888 10.581671 10.815122 46 H 7.457767 6.695414 2.672489 8.694656 8.034908 47 H 11.246240 11.135839 4.648500 12.613829 12.516033 48 H 9.885183 8.917511 4.628395 11.097638 10.225717 21 22 23 24 25 21 C 0.000000 22 C 6.820587 0.000000 23 C 4.716787 8.826070 0.000000 24 C 8.012737 2.532715 9.798965 0.000000 25 C 2.086788 7.661245 5.219033 8.232260 0.000000 26 C 8.980311 3.012169 11.080181 1.404281 9.262249 27 C 8.353770 3.777698 9.798757 1.403800 8.261384 28 C 10.101870 4.394943 12.196948 2.426213 10.188761 29 C 9.547299 4.954512 11.040541 2.426191 9.284332 30 C 10.368479 5.211813 12.188156 2.807069 10.206644 31 C 11.640819 6.611270 13.462397 4.230895 11.344002 32 H 4.770313 4.221469 4.858538 5.680554 5.927140 33 H 3.262871 3.773326 6.107894 4.754106 3.892917 34 H 2.651190 4.419869 5.193286 6.017369 4.134756 35 H 6.310396 4.895005 5.700025 4.860510 6.502004 36 H 5.953480 5.810026 4.305721 6.361072 6.444361 37 H 6.866973 4.716292 5.936069 5.297714 7.528849 38 H 3.742834 5.586056 5.069817 5.672877 3.230256 39 H 4.620202 7.202905 3.374242 7.385679 4.198547 40 H 4.576469 8.521821 2.162633 10.009707 5.858525 41 H 5.575528 9.382656 2.144435 9.808852 5.264044 42 H 1.081463 6.859160 4.814714 8.355733 3.147948 43 H 7.534111 1.080729 9.793389 2.938762 8.437421 44 H 3.131189 8.505803 5.763097 8.842720 1.080963 45 H 8.997211 2.705070 11.295021 2.163916 9.487643 46 H 7.826745 4.049103 8.918316 2.147357 7.647976 47 H 10.902704 5.052416 13.173971 3.409877 11.040513 48 H 9.977364 5.899818 11.220724 3.410086 9.521644 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413586 2.414038 1.404632 1.403430 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423827 32 H 6.802171 6.136871 8.069441 7.515117 8.390292 33 H 5.739982 5.202753 6.882837 6.440240 7.195606 34 H 6.966732 6.604844 8.228850 7.924233 8.662126 35 H 6.236232 4.591024 7.163798 5.781215 6.977159 36 H 7.688126 6.281476 8.734270 7.519781 8.668824 37 H 6.524869 5.381601 7.588145 6.626184 7.640253 38 H 6.927766 5.473238 7.827524 6.568893 7.678225 39 H 8.745729 7.049762 9.652238 8.139511 9.390134 40 H 11.157099 10.305412 12.404654 11.641551 12.636098 41 H 11.168785 9.505072 12.116753 10.595290 11.863634 42 H 9.265265 8.838663 10.462497 10.085749 10.845990 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872601 8.739819 10.700617 9.660611 10.610247 45 H 1.085683 3.404028 2.131301 3.873758 3.391651 46 H 3.393563 1.084527 3.873345 2.147063 3.400613 47 H 2.146651 3.873716 1.084833 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785910 0.000000 33 H 8.521047 3.317594 0.000000 34 H 10.037753 2.569017 1.776978 0.000000 35 H 8.210968 3.060569 4.275286 4.710619 0.000000 36 H 9.938417 2.498864 4.737121 4.518077 1.773430 37 H 8.931493 2.488629 4.909480 4.843342 1.770745 38 H 8.864196 4.030506 2.554293 3.491569 3.458335 39 H 10.548504 4.301590 4.499853 4.654440 3.451928 40 H 13.995513 4.535383 6.139109 4.710530 6.451826 41 H 13.014506 5.800588 6.568794 6.208889 5.490222 42 H 12.162532 4.674773 3.658139 2.546088 6.692569 43 H 6.610932 5.158374 4.582480 5.174883 5.960175 44 H 11.664730 6.869205 4.780770 5.186707 7.116254 45 H 4.580654 6.830976 5.827114 6.880813 6.735059 46 H 4.595609 5.570765 4.821501 6.187304 3.668549 47 H 2.673298 8.947636 7.715091 9.019726 8.204363 48 H 2.673148 8.046440 7.004853 8.522524 5.964566 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961377 4.801125 0.000000 39 H 3.100663 4.637035 2.389561 0.000000 40 H 4.964049 6.195001 6.000118 4.952906 0.000000 41 H 4.472014 6.239274 4.726476 2.500949 4.299540 42 H 6.163959 6.979444 4.552696 5.276645 4.176623 43 H 6.856942 5.698707 6.558917 8.254635 9.359629 44 H 7.135495 8.290573 3.752580 4.567544 6.642780 45 H 8.030276 6.812111 7.364090 9.212469 11.164706 46 H 5.407112 4.683931 4.680117 6.076074 9.572725 47 H 9.739504 8.541393 8.813697 10.691399 13.293356 48 H 7.736639 6.979388 6.749071 8.159672 12.007448 41 42 43 44 45 41 H 0.000000 42 H 6.043929 0.000000 43 H 10.421799 7.506746 0.000000 44 H 5.475197 4.164185 9.284019 0.000000 45 H 11.578289 9.168749 2.218197 10.171911 0.000000 46 H 8.513646 8.361933 4.797804 8.102438 4.296749 47 H 13.153901 11.222290 4.673887 11.557332 2.455818 48 H 10.571147 10.593159 6.336354 9.798984 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480758 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935726 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6125931058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3372 441. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1335 232. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000562 -0.000004505 -0.000002210 2 9 -0.000000513 -0.000003165 -0.000002754 3 9 0.000000189 0.000002278 -0.000003544 4 8 0.000000309 0.000002049 0.000000695 5 7 -0.000000491 -0.000001760 0.000003396 6 7 0.000000080 -0.000000266 -0.000001290 7 7 0.000000124 0.000000146 0.000004480 8 7 -0.000000202 -0.000001846 0.000005107 9 7 0.000000496 0.000003354 0.000003707 10 6 -0.000000193 0.000000014 -0.000000480 11 6 -0.000000124 -0.000000461 -0.000002706 12 6 -0.000000350 -0.000002011 0.000001257 13 6 -0.000000111 0.000000654 -0.000001392 14 6 0.000000320 0.000001630 -0.000004235 15 6 -0.000000361 -0.000001609 -0.000001789 16 6 0.000000232 -0.000000879 -0.000002433 17 6 0.000000721 0.000002910 -0.000000704 18 6 -0.000000177 -0.000001755 -0.000000398 19 6 0.000000121 -0.000000517 -0.000002815 20 6 0.000000775 0.000003610 -0.000001926 21 6 -0.000000449 -0.000002600 0.000003209 22 6 -0.000000653 -0.000004092 -0.000001064 23 6 0.000000355 0.000001805 -0.000002778 24 6 -0.000000094 -0.000000678 0.000000377 25 6 -0.000000486 0.000000383 0.000005784 26 6 -0.000000370 -0.000002056 0.000000860 27 6 0.000000218 0.000001739 0.000000719 28 6 -0.000000250 -0.000001046 0.000001846 29 6 0.000000380 0.000002799 0.000001453 30 6 0.000000212 0.000001413 0.000002128 31 6 0.000000359 0.000002479 0.000002968 32 1 -0.000000155 -0.000001825 -0.000003689 33 1 -0.000000356 -0.000002094 0.000002115 34 1 -0.000000566 -0.000003593 0.000000304 35 1 0.000000561 0.000002992 -0.000003277 36 1 0.000000532 0.000002364 -0.000004768 37 1 0.000000333 0.000001159 -0.000005814 38 1 0.000000311 0.000002168 0.000002205 39 1 0.000000636 0.000004264 -0.000000287 40 1 -0.000000258 -0.000001846 -0.000003822 41 1 0.000000838 0.000005297 -0.000001628 42 1 -0.000000671 -0.000004242 0.000002318 43 1 -0.000000933 -0.000005538 -0.000000864 44 1 0.000000101 0.000001419 0.000007013 45 1 -0.000000631 -0.000003917 0.000000566 46 1 0.000000422 0.000002797 0.000000219 47 1 -0.000000381 -0.000002089 0.000002159 48 1 0.000000712 0.000004671 0.000001783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007013 RMS 0.000002264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000060 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 49 Trust test= 0.00D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 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 0 Eigenvalues --- 0.00111 0.00207 0.00291 0.00389 0.00504 Eigenvalues --- 0.00564 0.00979 0.01326 0.01438 0.01516 Eigenvalues --- 0.01525 0.01803 0.01886 0.02030 0.02043 Eigenvalues --- 0.02115 0.02123 0.02132 0.02157 0.02171 Eigenvalues --- 0.02176 0.02198 0.02207 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02265 0.02276 0.02365 Eigenvalues --- 0.02381 0.02459 0.02842 0.03846 0.03904 Eigenvalues --- 0.04813 0.05036 0.05190 0.05504 0.05631 Eigenvalues --- 0.05672 0.05953 0.06444 0.06669 0.07057 Eigenvalues --- 0.07795 0.08214 0.08430 0.09325 0.12284 Eigenvalues --- 0.14662 0.15690 0.15826 0.15985 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16030 Eigenvalues --- 0.16045 0.16076 0.16212 0.16843 0.17172 Eigenvalues --- 0.18005 0.19244 0.19788 0.21537 0.22096 Eigenvalues --- 0.22616 0.23042 0.23427 0.23768 0.24140 Eigenvalues --- 0.24239 0.24537 0.24729 0.24885 0.25006 Eigenvalues --- 0.25215 0.25255 0.26094 0.26361 0.27322 Eigenvalues --- 0.27563 0.28897 0.29862 0.30071 0.32207 Eigenvalues --- 0.32397 0.32941 0.33497 0.34180 0.34316 Eigenvalues --- 0.34488 0.34537 0.34584 0.34812 0.35323 Eigenvalues --- 0.35370 0.35396 0.35479 0.35552 0.35636 Eigenvalues --- 0.35680 0.35828 0.35942 0.36100 0.36448 Eigenvalues --- 0.37181 0.41506 0.41939 0.42191 0.42746 Eigenvalues --- 0.43258 0.44608 0.45190 0.45368 0.46014 Eigenvalues --- 0.46632 0.46882 0.47141 0.47409 0.47552 Eigenvalues --- 0.48113 0.48519 0.49181 0.50446 0.51036 Eigenvalues --- 0.52377 0.53450 0.54790 0.55641 0.58837 Eigenvalues --- 0.62866 0.64184 1.22353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.08839643D-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= 1.11061051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 -0.00000 0.00000 -0.00000 -0.00000 3.31968 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23348 R3 2.56593 -0.00000 0.00000 -0.00000 -0.00000 2.56593 R4 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R5 2.66688 0.00000 0.00000 0.00000 0.00000 2.66688 R6 1.84052 0.00000 0.00000 -0.00000 -0.00000 1.84052 R7 2.57175 0.00000 0.00000 0.00000 0.00000 2.57175 R8 2.73715 -0.00000 0.00000 -0.00000 -0.00000 2.73715 R9 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54394 R10 2.45781 0.00000 0.00000 0.00000 0.00000 2.45781 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50968 0.00000 0.00000 0.00000 0.00000 2.50968 R13 2.50310 -0.00000 0.00000 -0.00000 -0.00000 2.50310 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.20956 0.00000 0.00000 0.00000 0.00000 2.20956 R16 2.94507 -0.00000 0.00000 -0.00000 -0.00000 2.94507 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92150 R18 2.89039 -0.00000 0.00000 -0.00000 -0.00000 2.89039 R19 2.88150 0.00000 0.00000 -0.00000 -0.00000 2.88150 R20 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R21 2.07137 -0.00000 0.00000 -0.00000 -0.00000 2.07137 R22 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 R23 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R24 2.63601 -0.00000 0.00000 -0.00000 -0.00000 2.63601 R25 2.63915 -0.00000 0.00000 -0.00000 -0.00000 2.63915 R26 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R28 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R29 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R30 2.62860 0.00000 0.00000 0.00000 0.00000 2.62860 R31 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R32 2.60152 -0.00000 0.00000 -0.00000 -0.00000 2.60152 R33 2.76657 -0.00000 0.00000 -0.00000 -0.00000 2.76657 R34 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R39 2.04228 -0.00000 0.00000 -0.00000 -0.00000 2.04228 R40 2.65371 -0.00000 0.00000 -0.00000 -0.00000 2.65371 R41 2.65280 0.00000 0.00000 0.00000 0.00000 2.65280 R42 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R43 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R44 2.05164 -0.00000 0.00000 -0.00000 -0.00000 2.05164 R45 2.61667 0.00000 0.00000 0.00000 0.00000 2.61667 R46 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R47 2.65437 0.00000 0.00000 0.00000 0.00000 2.65437 R48 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R49 2.65210 0.00000 0.00000 0.00000 0.00000 2.65210 R50 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R51 2.69064 0.00000 0.00000 0.00000 0.00000 2.69064 A1 1.55719 0.00000 0.00000 0.00000 0.00000 1.55719 A2 1.86516 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.638050D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755576 -1.464854 2.590329 2 9 0 -3.558751 -1.029027 1.726995 3 9 0 -6.952117 -0.992210 -1.506637 4 8 0 -0.809198 0.388079 -1.204969 5 7 0 -2.246223 1.997529 0.858426 6 7 0 1.598336 -1.026741 0.198298 7 7 0 -2.024848 2.787057 -0.227721 8 7 0 -3.926049 3.413370 0.842356 9 7 0 8.787178 0.604618 -1.729223 10 6 0 -1.522311 -0.149298 -0.112118 11 6 0 -0.843690 -1.505744 0.246130 12 6 0 -1.418486 0.829718 1.079869 13 6 0 -2.986494 -0.388298 -0.484279 14 6 0 -0.758307 -2.413766 -0.975877 15 6 0 0.514419 -1.315230 0.856705 16 6 0 -3.938907 -0.815346 0.441099 17 6 0 -3.442294 -0.174642 -1.786978 18 6 0 2.686256 -0.898610 1.033710 19 6 0 -5.272700 -1.025103 0.132715 20 6 0 -4.770222 -0.373124 -2.150416 21 6 0 -3.386299 2.376689 1.465643 22 6 0 2.412292 -1.099337 2.367822 23 6 0 -5.664276 -0.796203 -1.178535 24 6 0 3.994188 -0.576522 0.460229 25 6 0 -3.061314 3.616127 -0.181433 26 6 0 5.137385 -0.443289 1.264812 27 6 0 4.122971 -0.394203 -0.925711 28 6 0 6.367763 -0.140111 0.709614 29 6 0 5.349234 -0.090888 -1.492824 30 6 0 6.484964 0.038834 -0.678635 31 6 0 7.749041 0.349754 -1.255454 32 1 0 -1.485153 -1.973752 1.001761 33 1 0 -0.376945 1.148104 1.181587 34 1 0 -1.740454 0.372540 2.016447 35 1 0 -0.113624 -1.967407 -1.734286 36 1 0 -1.748817 -2.572398 -1.409965 37 1 0 -0.344515 -3.386253 -0.700313 38 1 0 -1.061171 1.326428 -1.272888 39 1 0 -2.720517 0.151439 -2.528266 40 1 0 -5.976265 -1.351919 0.888062 41 1 0 -5.112696 -0.205120 -3.164733 42 1 0 -3.766789 1.878329 2.346794 43 1 0 3.085524 -1.062349 3.212432 44 1 0 -3.184822 4.399618 -0.915850 45 1 0 5.066618 -0.578600 2.339703 46 1 0 3.241242 -0.494714 -1.549130 47 1 0 7.244445 -0.039992 1.340698 48 1 0 5.438420 0.047634 -2.565215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421392 0.000000 3 F 8.741686 4.687502 0.000000 4 O 4.504017 4.262000 6.303306 0.000000 5 N 4.898815 3.411331 6.056195 2.985460 0.000000 6 N 2.573713 5.378891 8.718845 3.125235 4.935850 7 N 5.809553 4.553709 6.340068 2.861453 1.360910 8 N 6.983559 4.544489 5.838150 4.801946 2.196970 9 N 9.351357 12.924249 15.821657 9.613125 11.418059 10 C 3.771297 2.881553 5.669037 1.411250 2.464725 11 C 2.838062 3.129181 6.375641 2.386094 3.822947 12 C 3.503298 2.907651 6.374206 2.405569 1.448437 13 C 4.961379 2.372287 4.139577 2.421316 2.836023 14 C 3.988747 4.131042 6.376976 2.811655 5.003807 15 C 1.756701 4.174928 7.838296 2.983910 4.312252 16 C 5.203770 1.357832 3.592269 3.735352 3.309321 17 C 6.200611 3.618224 3.614674 2.754738 3.625889 18 C 2.543859 6.284724 9.967967 4.345739 5.722560 19 C 6.524827 2.340805 2.347126 4.869223 4.338493 20 C 7.362132 4.114874 2.357624 4.142826 4.587340 21 C 5.759992 3.420080 5.735765 4.210486 1.346198 22 C 1.711086 6.005743 10.134844 5.035399 5.794016 23 C 7.474352 3.595768 1.343356 4.997500 4.861813 24 C 3.976816 7.671788 11.129374 5.174539 6.762176 25 C 6.933087 5.046484 6.175054 4.066934 2.089388 26 C 4.690505 8.728086 12.415246 6.492522 7.787196 27 C 4.984795 8.151607 11.106424 5.001623 7.033503 28 C 6.065367 10.018029 13.529858 7.446703 8.876509 29 C 6.297747 9.518379 12.334335 6.183733 8.220756 30 C 6.765581 10.382851 13.501992 7.321461 9.079244 31 C 8.184827 11.775491 14.764418 8.558474 10.348380 32 H 2.793456 2.391292 6.094521 3.302244 4.046089 33 H 3.177217 3.893746 7.418921 2.541679 2.078499 34 H 3.152067 2.313952 6.437088 3.353357 2.058496 35 H 4.439635 4.972919 6.911427 2.512431 5.195271 36 H 4.847782 3.936798 5.438812 3.112769 5.126134 37 H 3.966144 4.666868 7.074038 3.836169 5.918722 38 H 5.100615 4.559097 6.335137 0.973963 2.529273 39 H 6.394970 4.494817 4.500900 2.336719 3.886217 40 H 6.944650 2.579234 2.610798 5.840116 5.013271 41 H 8.315304 5.198324 2.598512 4.765780 5.408709 42 H 5.629207 2.979957 5.765001 4.856255 2.131095 43 H 2.444929 6.808378 11.091834 6.065149 6.582684 44 H 7.887463 6.049350 6.604041 4.671149 3.130345 45 H 4.408326 8.658826 12.625981 6.929962 7.893559 46 H 4.924918 7.566927 10.205581 4.159787 6.489982 47 H 6.759972 10.855250 14.510563 8.457236 9.718892 48 H 7.127151 10.026532 12.479074 6.403038 8.635806 6 7 8 9 10 6 N 0.000000 7 N 5.277690 0.000000 8 N 7.116757 2.269779 0.000000 9 N 7.619457 11.131822 13.271332 0.000000 10 C 3.256486 2.981290 4.402452 10.462743 0.000000 11 C 2.489021 4.477478 5.835589 10.055311 1.558465 12 C 3.650318 2.430770 3.608260 10.587599 1.545990 13 C 4.679123 3.327682 4.134660 11.880872 1.529529 14 C 2.975952 5.404851 6.877214 10.039644 2.541180 15 C 1.300616 4.944958 6.486726 8.877578 2.538953 16 C 5.546594 4.133793 4.247730 12.987681 2.567023 17 C 5.484099 3.634845 4.474511 12.254411 2.547967 18 C 1.377643 6.113088 7.896351 6.864018 4.425655 19 C 6.871350 5.021057 4.692239 14.275958 3.859067 20 C 6.819252 4.606580 4.899679 13.599135 3.841052 21 C 6.167341 2.211206 1.324584 12.709876 3.513459 22 C 2.318324 6.444308 7.928817 7.767137 4.746975 23 C 7.395563 5.195116 4.982563 14.529628 4.325691 24 C 2.451818 6.929338 8.876678 5.400143 5.562541 25 C 6.588836 1.328067 1.355368 12.322809 4.068386 26 C 3.742023 7.997523 9.858911 4.835633 6.806902 27 C 2.835010 6.957246 9.078017 4.837159 5.708863 28 C 4.878011 8.937720 10.890703 3.515127 7.932755 29 C 4.219591 8.016242 10.186450 3.515548 7.009129 30 C 5.077755 8.953935 11.049438 2.593075 8.029495 31 C 6.468331 10.125492 12.251297 1.169249 9.354904 32 H 3.324198 4.946533 5.916457 10.937416 2.137929 33 H 3.098151 2.718069 4.224056 9.630646 2.160738 34 H 4.051071 3.308634 3.924534 11.176536 2.202429 35 H 2.747824 5.341108 7.080002 9.264967 2.814488 36 H 4.022313 5.495239 6.755939 11.009203 2.758102 37 H 3.185823 6.415342 7.838501 10.018659 3.494432 38 H 3.843797 2.038255 4.127603 9.885305 1.933340 39 H 5.241637 3.566924 4.842994 11.544302 2.713653 40 H 7.612891 5.830076 5.187818 15.120764 4.720632 41 H 7.551357 5.207108 5.527962 13.997245 4.713008 42 H 6.468387 3.238560 2.155238 13.260405 3.898102 43 H 3.361249 7.264191 8.649362 7.727069 5.754862 44 H 7.318833 2.102241 2.147881 12.585405 4.909437 45 H 4.100661 8.258825 9.952182 5.639037 7.043416 46 H 2.456765 6.344119 8.506608 5.656711 4.987559 47 H 5.844425 9.816921 11.702734 3.495706 8.886992 48 H 4.851549 8.286657 10.518222 3.496184 7.382969 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527602 0.000000 14 C 1.524827 3.896423 3.051066 0.000000 15 C 1.501185 2.895984 3.861843 2.486960 0.000000 16 C 3.177267 3.076814 1.394914 3.831317 4.500524 17 C 3.557823 3.650116 1.396577 3.588223 4.893421 18 C 3.667345 4.454004 5.894472 4.266046 2.218509 19 C 4.456457 4.380916 2.452130 4.851506 5.839442 20 C 4.737500 4.807879 2.440886 4.651798 6.152866 21 C 4.798475 2.532633 3.406934 5.984633 5.405245 22 C 3.907449 4.478274 6.147109 4.791737 2.435571 23 C 5.076531 5.076488 2.796228 5.169731 6.525937 24 C 4.930959 5.626589 7.046804 5.293776 3.579340 25 C 5.597699 3.471865 4.016558 6.503429 6.179148 26 C 6.159528 6.680883 8.310220 6.607772 4.722145 27 C 5.222687 6.018976 7.123158 5.282804 4.128795 28 C 7.354239 7.855147 9.433404 7.667546 5.971950 29 C 6.586205 7.298514 8.401784 6.554773 5.513142 30 C 7.546528 8.135254 9.483076 7.653010 6.311748 31 C 8.918109 9.472468 10.788473 8.949311 7.718364 32 H 1.096122 2.805349 2.641212 2.152434 2.110209 33 H 2.852339 1.093858 3.456210 4.181746 2.639714 34 H 2.732427 1.090804 2.895708 4.205012 3.045984 35 H 2.160596 4.176845 3.508487 1.090887 2.744631 36 H 2.167869 4.228804 2.675637 1.093027 3.441003 37 H 2.163618 4.700731 4.001807 1.092196 2.729690 38 H 3.221167 2.431020 2.696119 3.764172 3.741123 39 H 3.737113 3.895380 2.130714 3.583358 4.906522 40 H 5.174849 5.056647 3.427918 5.641709 6.490863 41 H 5.616940 5.721426 3.426240 5.350693 7.004907 42 H 4.940571 2.866916 3.709641 6.205899 5.545080 43 H 4.943103 5.330464 7.140687 5.843226 3.496281 44 H 6.457895 4.455000 4.811417 7.232827 7.034616 45 H 6.338327 6.754785 8.536023 6.949147 4.844009 46 H 4.575130 5.511698 6.319013 4.473004 3.727848 47 H 8.292433 8.710385 10.398268 8.662872 6.866858 48 H 7.055605 7.804835 8.689045 6.854480 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652135 6.785244 0.000000 19 C 1.384956 2.785479 8.010791 0.000000 20 C 2.757281 1.390997 8.124891 2.426983 0.000000 21 C 3.397669 4.134244 6.913036 4.111861 4.748958 22 C 6.643089 7.238342 1.376664 8.003769 8.516476 23 C 2.366533 2.386157 8.639207 1.387481 1.386680 24 C 7.936712 7.778991 1.464004 9.283518 9.147224 25 C 4.560227 4.134350 7.409047 5.150722 4.765646 26 C 9.121185 9.110241 2.503749 10.487613 10.479951 27 C 8.187759 7.617297 2.481513 9.476124 8.977150 28 C 10.332255 10.122815 3.772778 11.688302 11.501686 29 C 9.514960 8.796846 3.758622 10.786131 10.144726 30 C 10.518579 9.991219 4.270961 11.833550 11.358479 31 C 11.867767 11.216216 5.694776 13.167497 12.572011 32 H 2.770767 3.852825 4.307854 4.000086 4.825961 33 H 4.134130 4.467482 3.687018 5.458148 5.719900 34 H 2.953979 4.202584 4.709284 4.240120 5.205599 35 H 4.548883 3.781114 4.079639 5.566839 4.939515 36 H 3.363059 2.959601 5.333197 4.146292 3.809720 37 H 4.564213 4.592551 4.287281 5.527746 5.546948 38 H 3.975715 2.861336 4.930963 5.024180 4.173199 39 H 3.352056 1.084803 6.559228 3.870233 2.149238 40 H 2.153721 3.868182 8.675597 1.082757 3.412467 41 H 3.840857 2.165498 8.884340 3.401637 1.083675 42 H 3.304115 4.626884 7.146843 3.949662 5.128432 43 H 7.555390 8.270098 2.221048 8.907635 9.536661 44 H 5.441122 4.663584 8.145033 5.906464 5.178486 45 H 9.206531 9.465424 2.733888 10.581666 10.815119 46 H 7.457771 6.695421 2.672490 8.694660 8.034916 47 H 11.246236 11.135838 4.648500 12.613826 12.516033 48 H 9.885187 8.917519 4.628395 11.097643 10.225725 21 22 23 24 25 21 C 0.000000 22 C 6.820582 0.000000 23 C 4.716789 8.826068 0.000000 24 C 8.012734 2.532715 9.798966 0.000000 25 C 2.086788 7.661244 5.219030 8.232262 0.000000 26 C 8.980301 3.012170 11.080179 1.404281 9.262243 27 C 8.353775 3.777698 9.798761 1.403800 8.261395 28 C 10.101861 4.394943 12.196948 2.426213 10.188758 29 C 9.547303 4.954512 11.040546 2.426192 9.284343 30 C 10.368477 5.211813 12.188159 2.807069 10.206648 31 C 11.640818 6.611270 13.462400 4.230895 11.344007 32 H 4.770312 4.221469 4.858536 5.680554 5.927139 33 H 3.262871 3.773325 6.107894 4.754102 3.892917 34 H 2.651190 4.419862 5.193289 6.017362 4.134756 35 H 6.310397 4.895005 5.700028 4.860511 6.502006 36 H 5.953482 5.810026 4.305723 6.361073 6.444361 37 H 6.866973 4.716292 5.936069 5.297715 7.528849 38 H 3.742836 5.586059 5.069816 5.672880 3.230258 39 H 4.620207 7.202905 3.374242 7.385682 4.198551 40 H 4.576467 8.521817 2.162633 10.009706 5.858519 41 H 5.575533 9.382656 2.144435 9.808854 5.264046 42 H 1.081463 6.859152 4.814719 8.355727 3.147947 43 H 7.534106 1.080729 9.793386 2.938762 8.437421 44 H 3.131189 8.505804 5.763094 8.842723 1.080963 45 H 8.997195 2.705070 11.295018 2.163916 9.487631 46 H 7.826756 4.049103 8.918323 2.147357 7.647994 47 H 10.902691 5.052416 13.173969 3.409877 11.040506 48 H 9.977373 5.899818 11.220730 3.410086 9.521661 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413586 2.414038 1.404632 1.403430 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423827 32 H 6.802171 6.136870 8.069442 7.515117 8.390292 33 H 5.739973 5.202754 6.882829 6.440240 7.195602 34 H 6.966721 6.604842 8.228840 7.924230 8.662120 35 H 6.236234 4.591023 7.163800 5.781215 6.977160 36 H 7.688128 6.281475 8.734272 7.519780 8.668825 37 H 6.524874 5.381598 7.588149 6.626182 7.640253 38 H 6.927765 5.473247 7.827523 6.568901 7.678229 39 H 8.745729 7.049769 9.652239 8.139518 9.390139 40 H 11.157095 10.305414 12.404651 11.641553 12.636098 41 H 11.168785 9.505078 12.116755 10.595297 11.863638 42 H 9.265253 8.838665 10.462485 10.085750 10.845985 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872597 8.739832 10.700615 9.660624 10.610253 45 H 1.085683 3.404027 2.131301 3.873758 3.391651 46 H 3.393564 1.084527 3.873345 2.147063 3.400613 47 H 2.146651 3.873716 1.084833 3.409291 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785911 0.000000 33 H 8.521043 3.317596 0.000000 34 H 10.037747 2.569018 1.776977 0.000000 35 H 8.210969 3.060569 4.275284 4.710618 0.000000 36 H 9.938418 2.498864 4.737121 4.518079 1.773430 37 H 8.931493 2.488628 4.909479 4.843342 1.770745 38 H 8.864200 4.030506 2.554293 3.491569 3.458335 39 H 10.548509 4.301587 4.499853 4.654442 3.451928 40 H 13.995513 4.535382 6.139109 4.710532 6.451829 41 H 13.014512 5.800586 6.568794 6.208892 5.490224 42 H 12.162527 4.674772 3.658139 2.546087 6.692571 43 H 6.610932 5.158373 4.582480 5.174876 5.960175 44 H 11.664738 6.869203 4.780770 5.186707 7.116256 45 H 4.580654 6.830976 5.827101 6.880798 6.735062 46 H 4.595610 5.570764 4.821507 6.187306 3.668546 47 H 2.673298 8.947636 7.715081 9.019713 8.204366 48 H 2.673148 8.046439 7.004857 8.522524 5.964564 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961375 4.801125 0.000000 39 H 3.100660 4.637032 2.389561 0.000000 40 H 4.964053 6.195003 6.000116 4.952906 0.000000 41 H 4.472013 6.239273 4.726475 2.500949 4.299540 42 H 6.163961 6.979444 4.552697 5.276650 4.176623 43 H 6.856942 5.698707 6.558920 8.254635 9.359624 44 H 7.135495 8.290573 3.752581 4.567548 6.642773 45 H 8.030279 6.812119 7.364085 9.212467 11.164701 46 H 5.407109 4.683923 4.680131 6.076084 9.572729 47 H 9.739507 8.541399 8.813694 10.691399 13.293352 48 H 7.736636 6.979382 6.749082 8.159681 12.007452 41 42 43 44 45 41 H 0.000000 42 H 6.043935 0.000000 43 H 10.421798 7.506737 0.000000 44 H 5.475198 4.164184 9.284021 0.000000 45 H 11.578287 9.168731 2.218197 10.171900 0.000000 46 H 8.513655 8.361940 4.797804 8.102459 4.296749 47 H 13.153901 11.222275 4.673888 11.557326 2.455818 48 H 10.571157 10.593165 6.336354 9.799004 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480758 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935728 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6126904129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1528 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2723 46. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000610 -0.000004527 -0.000002194 2 9 -0.000000504 -0.000003197 -0.000002704 3 9 0.000000278 0.000002299 -0.000003521 4 8 0.000000359 0.000002019 0.000000638 5 7 -0.000000627 -0.000001744 0.000003464 6 7 0.000000001 -0.000000322 -0.000001260 7 7 0.000000190 0.000000293 0.000004274 8 7 -0.000000113 -0.000001963 0.000005149 9 7 0.000000546 0.000003364 0.000003688 10 6 -0.000000107 0.000000085 -0.000000509 11 6 -0.000000028 -0.000000502 -0.000002677 12 6 -0.000000288 -0.000002004 0.000001213 13 6 -0.000000050 0.000000665 -0.000001375 14 6 0.000000338 0.000001646 -0.000004236 15 6 -0.000000311 -0.000001533 -0.000001838 16 6 0.000000135 -0.000000910 -0.000002329 17 6 0.000000657 0.000002930 -0.000000828 18 6 -0.000000169 -0.000001726 -0.000000422 19 6 0.000000034 -0.000000504 -0.000002914 20 6 0.000000690 0.000003575 -0.000001900 21 6 -0.000000581 -0.000002542 0.000003288 22 6 -0.000000687 -0.000004096 -0.000001096 23 6 0.000000412 0.000001799 -0.000002766 24 6 -0.000000075 -0.000000690 0.000000365 25 6 -0.000000422 0.000000349 0.000005770 26 6 -0.000000313 -0.000002020 0.000000822 27 6 0.000000291 0.000001749 0.000000624 28 6 -0.000000251 -0.000001011 0.000001642 29 6 0.000000550 0.000002798 0.000001606 30 6 0.000000328 0.000001446 0.000002042 31 6 -0.000000045 0.000002383 0.000003146 32 1 -0.000000194 -0.000001856 -0.000003663 33 1 -0.000000364 -0.000002115 0.000002116 34 1 -0.000000587 -0.000003622 0.000000369 35 1 0.000000557 0.000002992 -0.000003267 36 1 0.000000514 0.000002363 -0.000004777 37 1 0.000000325 0.000001175 -0.000005817 38 1 0.000000284 0.000002160 0.000002237 39 1 0.000000648 0.000004278 -0.000000303 40 1 -0.000000239 -0.000001838 -0.000003839 41 1 0.000000846 0.000005292 -0.000001598 42 1 -0.000000699 -0.000004272 0.000002376 43 1 -0.000000878 -0.000005535 -0.000000819 44 1 0.000000115 0.000001430 0.000006985 45 1 -0.000000650 -0.000003937 0.000000607 46 1 0.000000422 0.000002811 0.000000237 47 1 -0.000000413 -0.000002103 0.000002155 48 1 0.000000681 0.000004671 0.000001836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006985 RMS 0.000002264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000050 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 50 DE= 7.73D-12 DEPred=-1.64D-12 R=-4.72D+00 Trust test=-4.72D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 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 0 Eigenvalues --- 0.00111 0.00207 0.00292 0.00389 0.00501 Eigenvalues --- 0.00563 0.00978 0.01327 0.01439 0.01516 Eigenvalues --- 0.01525 0.01803 0.01886 0.02030 0.02043 Eigenvalues --- 0.02115 0.02122 0.02132 0.02157 0.02171 Eigenvalues --- 0.02176 0.02198 0.02207 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02265 0.02276 0.02365 Eigenvalues --- 0.02382 0.02459 0.02842 0.03848 0.03909 Eigenvalues --- 0.04814 0.05037 0.05186 0.05505 0.05631 Eigenvalues --- 0.05672 0.05953 0.06450 0.06669 0.07058 Eigenvalues --- 0.07784 0.08217 0.08432 0.09321 0.12286 Eigenvalues --- 0.14662 0.15706 0.15821 0.15984 0.15995 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16031 Eigenvalues --- 0.16046 0.16075 0.16214 0.16850 0.17176 Eigenvalues --- 0.17996 0.19240 0.19786 0.21514 0.22095 Eigenvalues --- 0.22610 0.23038 0.23426 0.23734 0.24140 Eigenvalues --- 0.24233 0.24529 0.24732 0.24887 0.25007 Eigenvalues --- 0.25218 0.25254 0.26093 0.26335 0.27304 Eigenvalues --- 0.27587 0.28906 0.29856 0.30076 0.32217 Eigenvalues --- 0.32397 0.32962 0.33494 0.34175 0.34316 Eigenvalues --- 0.34479 0.34537 0.34583 0.34812 0.35324 Eigenvalues --- 0.35370 0.35395 0.35476 0.35553 0.35631 Eigenvalues --- 0.35675 0.35816 0.35940 0.36101 0.36444 Eigenvalues --- 0.37182 0.41513 0.41994 0.42247 0.42741 Eigenvalues --- 0.43334 0.44358 0.45212 0.45423 0.46014 Eigenvalues --- 0.46636 0.46889 0.47165 0.47412 0.47517 Eigenvalues --- 0.48127 0.48526 0.49198 0.50454 0.51007 Eigenvalues --- 0.52358 0.53425 0.54642 0.55547 0.58863 Eigenvalues --- 0.62874 0.64191 1.22360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.35410448D-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= 1.11170662D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 -0.00000 0.00000 -0.00000 -0.00000 3.31968 R2 3.23348 -0.00000 0.00000 -0.00000 -0.00000 3.23348 R3 2.56593 -0.00000 0.00000 -0.00000 -0.00000 2.56593 R4 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R5 2.66688 0.00000 0.00000 0.00000 0.00000 2.66688 R6 1.84052 0.00000 0.00000 0.00000 0.00000 1.84052 R7 2.57175 0.00000 0.00000 0.00000 0.00000 2.57175 R8 2.73715 0.00000 0.00000 0.00000 0.00000 2.73715 R9 2.54394 -0.00000 0.00000 -0.00000 -0.00000 2.54394 R10 2.45781 0.00000 0.00000 0.00000 0.00000 2.45781 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50968 0.00000 0.00000 0.00000 0.00000 2.50968 R13 2.50310 -0.00000 0.00000 -0.00000 -0.00000 2.50310 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.20956 0.00000 0.00000 0.00000 0.00000 2.20956 R16 2.94507 0.00000 0.00000 0.00000 0.00000 2.94507 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92150 R18 2.89039 -0.00000 0.00000 -0.00000 -0.00000 2.89039 R19 2.88150 -0.00000 0.00000 -0.00000 -0.00000 2.88150 R20 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R21 2.07137 -0.00000 0.00000 -0.00000 -0.00000 2.07137 R22 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 R23 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R24 2.63601 -0.00000 0.00000 -0.00000 -0.00000 2.63601 R25 2.63915 -0.00000 0.00000 -0.00000 -0.00000 2.63915 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R28 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R29 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R30 2.62860 0.00000 0.00000 0.00000 0.00000 2.62860 R31 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R32 2.60152 -0.00000 0.00000 -0.00000 -0.00000 2.60152 R33 2.76657 0.00000 0.00000 -0.00000 -0.00000 2.76657 R34 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R39 2.04228 -0.00000 0.00000 -0.00000 -0.00000 2.04228 R40 2.65371 -0.00000 0.00000 -0.00000 -0.00000 2.65371 R41 2.65280 0.00000 0.00000 0.00000 0.00000 2.65280 R42 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R43 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R44 2.05164 -0.00000 0.00000 -0.00000 -0.00000 2.05164 R45 2.61667 -0.00000 0.00000 -0.00000 -0.00000 2.61667 R46 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R47 2.65437 -0.00000 0.00000 -0.00000 -0.00000 2.65437 R48 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R49 2.65210 -0.00000 0.00000 -0.00000 -0.00000 2.65210 R50 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R51 2.69064 -0.00000 0.00000 -0.00000 -0.00000 2.69064 A1 1.55719 0.00000 0.00000 0.00000 0.00000 1.55719 A2 1.86516 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00068 D103 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D106 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D107 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D108 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D109 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D110 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D111 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D112 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D113 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D114 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D115 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D117 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D121 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D122 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D123 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.259112D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755576 -1.464854 2.590328 2 9 0 -3.558749 -1.029027 1.726995 3 9 0 -6.952119 -0.992212 -1.506634 4 8 0 -0.809199 0.388078 -1.204971 5 7 0 -2.246223 1.997529 0.858425 6 7 0 1.598336 -1.026741 0.198297 7 7 0 -2.024848 2.787057 -0.227722 8 7 0 -3.926047 3.413371 0.842357 9 7 0 8.787179 0.604618 -1.729220 10 6 0 -1.522311 -0.149298 -0.112120 11 6 0 -0.843690 -1.505744 0.246129 12 6 0 -1.418486 0.829718 1.079867 13 6 0 -2.986495 -0.388299 -0.484280 14 6 0 -0.758306 -2.413765 -0.975879 15 6 0 0.514418 -1.315229 0.856704 16 6 0 -3.938906 -0.815346 0.441100 17 6 0 -3.442296 -0.174643 -1.786978 18 6 0 2.686256 -0.898609 1.033710 19 6 0 -5.272700 -1.025104 0.132717 20 6 0 -4.770223 -0.373125 -2.150415 21 6 0 -3.386298 2.376690 1.465644 22 6 0 2.412291 -1.099338 2.367822 23 6 0 -5.664277 -0.796204 -1.178533 24 6 0 3.994188 -0.576521 0.460229 25 6 0 -3.061314 3.616128 -0.181433 26 6 0 5.137385 -0.443289 1.264813 27 6 0 4.122971 -0.394203 -0.925711 28 6 0 6.367763 -0.140111 0.709615 29 6 0 5.349235 -0.090888 -1.492823 30 6 0 6.484964 0.038834 -0.678633 31 6 0 7.749042 0.349753 -1.255452 32 1 0 -1.485153 -1.973752 1.001759 33 1 0 -0.376944 1.148104 1.181584 34 1 0 -1.740452 0.372541 2.016446 35 1 0 -0.113622 -1.967406 -1.734287 36 1 0 -1.748816 -2.572398 -1.409968 37 1 0 -0.344514 -3.386253 -0.700315 38 1 0 -1.061173 1.326428 -1.272890 39 1 0 -2.720520 0.151439 -2.528266 40 1 0 -5.976264 -1.351920 0.888065 41 1 0 -5.112699 -0.205122 -3.164731 42 1 0 -3.766787 1.878330 2.346794 43 1 0 3.085523 -1.062349 3.212431 44 1 0 -3.184823 4.399619 -0.915850 45 1 0 5.066617 -0.578600 2.339704 46 1 0 3.241243 -0.494713 -1.549130 47 1 0 7.244445 -0.039993 1.340699 48 1 0 5.438421 0.047634 -2.565214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421389 0.000000 3 F 8.741684 4.687502 0.000000 4 O 4.504018 4.262000 6.303306 0.000000 5 N 4.898814 3.411331 6.056196 2.985460 0.000000 6 N 2.573713 5.378889 8.718845 3.125237 4.935850 7 N 5.809554 4.553709 6.340069 2.861454 1.360910 8 N 6.983558 4.544491 5.838153 4.801947 2.196970 9 N 9.351356 12.924247 15.821660 9.613127 11.418059 10 C 3.771297 2.881553 5.669037 1.411250 2.464725 11 C 2.838062 3.129180 6.375640 2.386094 3.822947 12 C 3.503298 2.907651 6.374207 2.405569 1.448437 13 C 4.961378 2.372287 4.139577 2.421316 2.836024 14 C 3.988747 4.131043 6.376977 2.811654 5.003807 15 C 1.756701 4.174926 7.838296 2.983911 4.312251 16 C 5.203768 1.357831 3.592269 3.735351 3.309321 17 C 6.200611 3.618224 3.614674 2.754738 3.625889 18 C 2.543859 6.284722 9.967967 4.345741 5.722560 19 C 6.524825 2.340805 2.347126 4.869223 4.338493 20 C 7.362131 4.114874 2.357624 4.142826 4.587341 21 C 5.759991 3.420081 5.735766 4.210487 1.346197 22 C 1.711086 6.005740 10.134843 5.035400 5.794015 23 C 7.474350 3.595768 1.343357 4.997500 4.861813 24 C 3.976816 7.671787 11.129375 5.174541 6.762176 25 C 6.933086 5.046485 6.175056 4.066935 2.089388 26 C 4.690505 8.728084 12.415246 6.492524 7.787195 27 C 4.984795 8.151606 11.106426 5.001625 7.033503 28 C 6.065367 10.018027 13.529859 7.446705 8.876509 29 C 6.297747 9.518378 12.334338 6.183735 8.220756 30 C 6.765581 10.382849 13.501994 7.321463 9.079244 31 C 8.184827 11.775489 14.764419 8.558475 10.348380 32 H 2.793456 2.391291 6.094520 3.302244 4.046090 33 H 3.177218 3.893746 7.418921 2.541678 2.078499 34 H 3.152065 2.313952 6.437089 3.353357 2.058496 35 H 4.439635 4.972919 6.911430 2.512430 5.195272 36 H 4.847782 3.936800 5.438814 3.112767 5.126134 37 H 3.966144 4.666867 7.074039 3.836168 5.918722 38 H 5.100616 4.559097 6.335138 0.973963 2.529273 39 H 6.394971 4.494817 4.500900 2.336719 3.886217 40 H 6.944647 2.579234 2.610798 5.840116 5.013272 41 H 8.315304 5.198324 2.598512 4.765780 5.408710 42 H 5.629205 2.979959 5.765003 4.856255 2.131095 43 H 2.444929 6.808375 11.091832 6.065150 6.582683 44 H 7.887463 6.049351 6.604043 4.671150 3.130345 45 H 4.408326 8.658824 12.625981 6.929964 7.893558 46 H 4.924918 7.566926 10.205583 4.159789 6.489982 47 H 6.759972 10.855248 14.510563 8.457237 9.718892 48 H 7.127151 10.026531 12.479077 6.403040 8.635806 6 7 8 9 10 6 N 0.000000 7 N 5.277690 0.000000 8 N 7.116757 2.269779 0.000000 9 N 7.619457 11.131823 13.271332 0.000000 10 C 3.256487 2.981290 4.402452 10.462743 0.000000 11 C 2.489021 4.477478 5.835590 10.055311 1.558465 12 C 3.650318 2.430770 3.608260 10.587598 1.545990 13 C 4.679123 3.327682 4.134661 11.880873 1.529528 14 C 2.975952 5.404851 6.877215 10.039643 2.541180 15 C 1.300616 4.944958 6.486725 8.877578 2.538953 16 C 5.546593 4.133794 4.247732 12.987680 2.567023 17 C 5.484101 3.634845 4.474512 12.254413 2.547966 18 C 1.377643 6.113088 7.896350 6.864018 4.425656 19 C 6.871349 5.021058 4.692240 14.275959 3.859067 20 C 6.819253 4.606580 4.899681 13.599138 3.841052 21 C 6.167340 2.211206 1.324584 12.709875 3.513460 22 C 2.318324 6.444309 7.928815 7.767137 4.746975 23 C 7.395563 5.195116 4.982565 14.529630 4.325691 24 C 2.451818 6.929339 8.876677 5.400143 5.562541 25 C 6.588837 1.328067 1.355368 12.322809 4.068386 26 C 3.742023 7.997524 9.858910 4.835632 6.806903 27 C 2.835010 6.957247 9.078017 4.837159 5.708863 28 C 4.878011 8.937720 10.890702 3.515126 7.932755 29 C 4.219591 8.016243 10.186450 3.515547 7.009130 30 C 5.077755 8.953936 11.049438 2.593075 8.029495 31 C 6.468330 10.125493 12.251296 1.169249 9.354905 32 H 3.324197 4.946534 5.916458 10.937415 2.137929 33 H 3.098150 2.718069 4.224056 9.630644 2.160738 34 H 4.051069 3.308634 3.924533 11.176533 2.202429 35 H 2.747824 5.341108 7.080003 9.264966 2.814488 36 H 4.022312 5.495239 6.755941 11.009202 2.758102 37 H 3.185823 6.415342 7.838501 10.018658 3.494432 38 H 3.843798 2.038255 4.127603 9.885307 1.933340 39 H 5.241639 3.566924 4.842995 11.544305 2.713653 40 H 7.612890 5.830077 5.187820 15.120764 4.720632 41 H 7.551359 5.207108 5.527964 13.997249 4.713007 42 H 6.468386 3.238560 2.155237 13.260403 3.898103 43 H 3.361249 7.264192 8.649361 7.727068 5.754862 44 H 7.318833 2.102241 2.147881 12.585406 4.909437 45 H 4.100661 8.258826 9.952180 5.639036 7.043416 46 H 2.456765 6.344119 8.506608 5.656711 4.987560 47 H 5.844424 9.816922 11.702733 3.495706 8.886993 48 H 4.851549 8.286658 10.518222 3.496183 7.382970 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527602 0.000000 14 C 1.524827 3.896423 3.051067 0.000000 15 C 1.501185 2.895983 3.861842 2.486959 0.000000 16 C 3.177267 3.076813 1.394914 3.831317 4.500523 17 C 3.557823 3.650116 1.396577 3.588224 4.893422 18 C 3.667345 4.454004 5.894472 4.266046 2.218509 19 C 4.456456 4.380916 2.452130 4.851507 5.839441 20 C 4.737500 4.807879 2.440886 4.651799 6.152866 21 C 4.798475 2.532633 3.406935 5.984634 5.405244 22 C 3.907449 4.478273 6.147108 4.791736 2.435571 23 C 5.076530 5.076488 2.796228 5.169732 6.525937 24 C 4.930959 5.626588 7.046804 5.293776 3.579340 25 C 5.597699 3.471865 4.016559 6.503430 6.179148 26 C 6.159528 6.680882 8.310221 6.607772 4.722145 27 C 5.222687 6.018976 7.123159 5.282804 4.128795 28 C 7.354239 7.855146 9.433404 7.667545 5.971950 29 C 6.586205 7.298513 8.401785 6.554773 5.513143 30 C 7.546528 8.135253 9.483077 7.653010 6.311748 31 C 8.918108 9.472467 10.788474 8.949310 7.718364 32 H 1.096122 2.805350 2.641212 2.152434 2.110209 33 H 2.852339 1.093858 3.456210 4.181746 2.639713 34 H 2.732427 1.090804 2.895709 4.205012 3.045983 35 H 2.160596 4.176844 3.508488 1.090887 2.744631 36 H 2.167869 4.228804 2.675638 1.093027 3.441003 37 H 2.163618 4.700731 4.001807 1.092196 2.729690 38 H 3.221167 2.431020 2.696119 3.764172 3.741124 39 H 3.737113 3.895380 2.130714 3.583359 4.906522 40 H 5.174849 5.056647 3.427918 5.641710 6.490862 41 H 5.616940 5.721426 3.426240 5.350693 7.004907 42 H 4.940571 2.866916 3.709642 6.205900 5.545079 43 H 4.943103 5.330464 7.140687 5.843226 3.496281 44 H 6.457895 4.455001 4.811418 7.232827 7.034616 45 H 6.338327 6.754784 8.536024 6.949147 4.844009 46 H 4.575130 5.511697 6.319014 4.473004 3.727848 47 H 8.292433 8.710384 10.398268 8.662872 6.866858 48 H 7.055605 7.804834 8.689046 6.854480 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652134 6.785245 0.000000 19 C 1.384956 2.785479 8.010790 0.000000 20 C 2.757281 1.390997 8.124892 2.426984 0.000000 21 C 3.397671 4.134245 6.913035 4.111862 4.748959 22 C 6.643088 7.238342 1.376664 8.003767 8.516476 23 C 2.366533 2.386157 8.639207 1.387481 1.386680 24 C 7.936711 7.778993 1.464004 9.283518 9.147226 25 C 4.560228 4.134352 7.409047 5.150723 4.765648 26 C 9.121184 9.110242 2.503749 10.487612 10.479953 27 C 8.187760 7.617299 2.481513 9.476125 8.977152 28 C 10.332254 10.122817 3.772778 11.688302 11.501687 29 C 9.514960 8.796849 3.758622 10.786132 10.144729 30 C 10.518579 9.991221 4.270961 11.833551 11.358482 31 C 11.867766 11.216218 5.694776 13.167498 12.572013 32 H 2.770766 3.852824 4.307854 4.000085 4.825960 33 H 4.134130 4.467482 3.687017 5.458148 5.719900 34 H 2.953979 4.202584 4.709282 4.240120 5.205599 35 H 4.548884 3.781116 4.079638 5.566841 4.939517 36 H 3.363061 2.959601 5.333197 4.146294 3.809720 37 H 4.564213 4.592551 4.287280 5.527747 5.546948 38 H 3.975715 2.861336 4.930965 5.024181 4.173199 39 H 3.352055 1.084803 6.559230 3.870233 2.149238 40 H 2.153722 3.868182 8.675596 1.082757 3.412468 41 H 3.840857 2.165498 8.884342 3.401637 1.083675 42 H 3.304117 4.626885 7.146841 3.949663 5.128433 43 H 7.555388 8.270099 2.221048 8.907632 9.536661 44 H 5.441123 4.663585 8.145034 5.906466 5.178487 45 H 9.206530 9.465425 2.733888 10.581665 10.815120 46 H 7.457772 6.695424 2.672490 8.694661 8.034918 47 H 11.246235 11.135839 4.648500 12.613825 12.516034 48 H 9.885187 8.917521 4.628395 11.097644 10.225728 21 22 23 24 25 21 C 0.000000 22 C 6.820581 0.000000 23 C 4.716791 8.826067 0.000000 24 C 8.012733 2.532715 9.798966 0.000000 25 C 2.086788 7.661244 5.219032 8.232263 0.000000 26 C 8.980300 3.012170 11.080180 1.404281 9.262244 27 C 8.353774 3.777698 9.798763 1.403800 8.261395 28 C 10.101860 4.394943 12.196948 2.426212 10.188758 29 C 9.547303 4.954512 11.040548 2.426192 9.284344 30 C 10.368477 5.211813 12.188160 2.807069 10.206648 31 C 11.640817 6.611269 13.462401 4.230895 11.344008 32 H 4.770313 4.221469 4.858535 5.680554 5.927140 33 H 3.262870 3.773325 6.107894 4.754101 3.892917 34 H 2.651190 4.419860 5.193289 6.017361 4.134756 35 H 6.310398 4.895005 5.700030 4.860511 6.502006 36 H 5.953483 5.810026 4.305725 6.361073 6.444362 37 H 6.866974 4.716292 5.936070 5.297715 7.528850 38 H 3.742836 5.586060 5.069816 5.672882 3.230258 39 H 4.620208 7.202907 3.374242 7.385684 4.198552 40 H 4.576468 8.521815 2.162633 10.009706 5.858521 41 H 5.575535 9.382656 2.144435 9.808856 5.264048 42 H 1.081463 6.859150 4.814720 8.355726 3.147947 43 H 7.534104 1.080729 9.793385 2.938762 8.437421 44 H 3.131189 8.505804 5.763095 8.842724 1.080963 45 H 8.997193 2.705070 11.295017 2.163916 9.487631 46 H 7.826756 4.049103 8.918325 2.147357 7.647995 47 H 10.902690 5.052416 13.173970 3.409877 11.040506 48 H 9.977373 5.899818 11.220733 3.410086 9.521662 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413586 2.414038 1.404632 1.403429 0.000000 31 C 3.715023 3.716260 2.451405 2.451445 1.423826 32 H 6.802171 6.136870 8.069441 7.515117 8.390292 33 H 5.739972 5.202753 6.882828 6.440239 7.195601 34 H 6.966719 6.604840 8.228838 7.924229 8.662118 35 H 6.236234 4.591023 7.163799 5.781214 6.977159 36 H 7.688128 6.281474 8.734272 7.519779 8.668824 37 H 6.524874 5.381597 7.588149 6.626181 7.640253 38 H 6.927767 5.473249 7.827525 6.568903 7.678231 39 H 8.745732 7.049772 9.652242 8.139522 9.390142 40 H 11.157094 10.305414 12.404650 11.641553 12.636098 41 H 11.168787 9.505081 12.116757 10.595300 11.863642 42 H 9.265251 8.838664 10.462483 10.085749 10.845983 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872598 8.739833 10.700616 9.660626 10.610255 45 H 1.085683 3.404027 2.131301 3.873758 3.391651 46 H 3.393563 1.084527 3.873345 2.147063 3.400613 47 H 2.146650 3.873716 1.084832 3.409290 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785910 0.000000 33 H 8.521042 3.317597 0.000000 34 H 10.037745 2.569019 1.776977 0.000000 35 H 8.210968 3.060569 4.275283 4.710618 0.000000 36 H 9.938417 2.498864 4.737120 4.518080 1.773430 37 H 8.931492 2.488628 4.909479 4.843342 1.770745 38 H 8.864202 4.030506 2.554292 3.491569 3.458335 39 H 10.548512 4.301586 4.499853 4.654442 3.451930 40 H 13.995513 4.535381 6.139109 4.710532 6.451831 41 H 13.014515 5.800585 6.568794 6.208892 5.490226 42 H 12.162525 4.674773 3.658139 2.546088 6.692572 43 H 6.610932 5.158373 4.582480 5.174874 5.960174 44 H 11.664739 6.869204 4.780770 5.186707 7.116257 45 H 4.580653 6.830976 5.827101 6.880796 6.735062 46 H 4.595609 5.570764 4.821506 6.187305 3.668545 47 H 2.673298 8.947636 7.715080 9.019711 8.204366 48 H 2.673148 8.046439 7.004855 8.522523 5.964563 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961374 4.801125 0.000000 39 H 3.100659 4.637033 2.389561 0.000000 40 H 4.964055 6.195004 6.000117 4.952906 0.000000 41 H 4.472013 6.239273 4.726476 2.500949 4.299541 42 H 6.163963 6.979445 4.552698 5.276651 4.176625 43 H 6.856942 5.698707 6.558921 8.254637 9.359622 44 H 7.135495 8.290573 3.752582 4.567549 6.642775 45 H 8.030279 6.812118 7.364087 9.212469 11.164699 46 H 5.407108 4.683923 4.680133 6.076087 9.572730 47 H 9.739506 8.541399 8.813696 10.691401 13.293351 48 H 7.736636 6.979382 6.749084 8.159685 12.007453 41 42 43 44 45 41 H 0.000000 42 H 6.043936 0.000000 43 H 10.421799 7.506735 0.000000 44 H 5.475200 4.164184 9.284021 0.000000 45 H 11.578288 9.168728 2.218198 10.171900 0.000000 46 H 8.513658 8.361939 4.797804 8.102460 4.296749 47 H 13.153904 11.222273 4.673888 11.557326 2.455818 48 H 10.571161 10.593164 6.336354 9.799006 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480758 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935729 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6126826169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1857. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1658 1504. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1857. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1357 387. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000699 -0.000004551 -0.000002122 2 9 -0.000000448 -0.000003202 -0.000002563 3 9 0.000000483 0.000002324 -0.000003465 4 8 0.000000314 0.000002042 0.000000645 5 7 -0.000000306 -0.000001669 0.000003061 6 7 -0.000000039 -0.000000315 -0.000001122 7 7 -0.000000074 0.000000293 0.000004534 8 7 -0.000000432 -0.000001593 0.000005041 9 7 0.000000352 0.000003320 0.000003767 10 6 0.000000055 0.000000116 -0.000000455 11 6 -0.000000005 -0.000000499 -0.000002659 12 6 -0.000000351 -0.000001956 0.000001255 13 6 0.000000193 0.000000704 -0.000001337 14 6 0.000000369 0.000001640 -0.000004230 15 6 -0.000000137 -0.000001509 -0.000001982 16 6 -0.000000149 -0.000000999 -0.000002267 17 6 0.000000464 0.000002959 -0.000001115 18 6 -0.000000260 -0.000001749 -0.000000653 19 6 -0.000000061 -0.000000481 -0.000003122 20 6 0.000000568 0.000003519 -0.000001758 21 6 -0.000000463 -0.000002766 0.000003410 22 6 -0.000000632 -0.000004078 -0.000001060 23 6 0.000000401 0.000001811 -0.000002768 24 6 -0.000000146 -0.000000687 0.000000304 25 6 -0.000000093 0.000000138 0.000005694 26 6 -0.000000442 -0.000002070 0.000000873 27 6 0.000000201 0.000001737 0.000000729 28 6 -0.000000224 -0.000001063 0.000001966 29 6 0.000000197 0.000002770 0.000001444 30 6 0.000000042 0.000001379 0.000002149 31 6 0.000000816 0.000002590 0.000002774 32 1 -0.000000223 -0.000001861 -0.000003655 33 1 -0.000000398 -0.000002132 0.000002109 34 1 -0.000000587 -0.000003646 0.000000381 35 1 0.000000554 0.000002995 -0.000003264 36 1 0.000000476 0.000002358 -0.000004791 37 1 0.000000320 0.000001175 -0.000005818 38 1 0.000000291 0.000002142 0.000002234 39 1 0.000000694 0.000004282 -0.000000293 40 1 -0.000000199 -0.000001830 -0.000003840 41 1 0.000000887 0.000005293 -0.000001568 42 1 -0.000000769 -0.000004319 0.000002487 43 1 -0.000000854 -0.000005534 -0.000000771 44 1 0.000000067 0.000001439 0.000007012 45 1 -0.000000634 -0.000003924 0.000000616 46 1 0.000000468 0.000002804 0.000000256 47 1 -0.000000322 -0.000002077 0.000002176 48 1 0.000000736 0.000004679 0.000001766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007012 RMS 0.000002263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000038 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 51 Trust test= 0.00D+00 RLast= 5.26D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 ITU= 0 -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 0 Eigenvalues --- 0.00111 0.00207 0.00291 0.00388 0.00501 Eigenvalues --- 0.00562 0.00978 0.01327 0.01438 0.01515 Eigenvalues --- 0.01526 0.01803 0.01887 0.02030 0.02043 Eigenvalues --- 0.02115 0.02122 0.02133 0.02157 0.02171 Eigenvalues --- 0.02176 0.02198 0.02207 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02265 0.02277 0.02366 Eigenvalues --- 0.02383 0.02459 0.02842 0.03850 0.03912 Eigenvalues --- 0.04813 0.05038 0.05183 0.05506 0.05631 Eigenvalues --- 0.05672 0.05952 0.06454 0.06670 0.07058 Eigenvalues --- 0.07779 0.08214 0.08431 0.09320 0.12292 Eigenvalues --- 0.14657 0.15706 0.15817 0.15985 0.15994 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16030 Eigenvalues --- 0.16045 0.16073 0.16210 0.16862 0.17173 Eigenvalues --- 0.17988 0.19236 0.19794 0.21502 0.22096 Eigenvalues --- 0.22610 0.23040 0.23426 0.23738 0.24140 Eigenvalues --- 0.24228 0.24523 0.24728 0.24887 0.25009 Eigenvalues --- 0.25220 0.25257 0.26092 0.26336 0.27304 Eigenvalues --- 0.27617 0.28921 0.29849 0.30080 0.32169 Eigenvalues --- 0.32393 0.32980 0.33499 0.34176 0.34317 Eigenvalues --- 0.34470 0.34537 0.34581 0.34811 0.35325 Eigenvalues --- 0.35371 0.35399 0.35477 0.35553 0.35628 Eigenvalues --- 0.35672 0.35804 0.35940 0.36099 0.36445 Eigenvalues --- 0.37186 0.41509 0.42069 0.42227 0.42709 Eigenvalues --- 0.43360 0.44248 0.45240 0.45463 0.46047 Eigenvalues --- 0.46646 0.46891 0.47178 0.47423 0.47512 Eigenvalues --- 0.48127 0.48537 0.49249 0.50468 0.50943 Eigenvalues --- 0.52306 0.53392 0.54493 0.55527 0.58844 Eigenvalues --- 0.62872 0.64213 1.22359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-8.14972722D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11194451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 0.00000 0.00000 0.00000 0.00000 3.31968 R2 3.23348 0.00000 0.00000 0.00000 0.00000 3.23348 R3 2.56593 0.00000 0.00000 0.00000 0.00000 2.56593 R4 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R5 2.66688 0.00000 0.00000 0.00000 0.00000 2.66688 R6 1.84052 -0.00000 0.00000 -0.00000 -0.00000 1.84052 R7 2.57175 -0.00000 0.00000 -0.00000 -0.00000 2.57175 R8 2.73715 -0.00000 0.00000 -0.00000 -0.00000 2.73715 R9 2.54394 0.00000 0.00000 0.00000 0.00000 2.54394 R10 2.45781 -0.00000 0.00000 -0.00000 -0.00000 2.45781 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50968 -0.00000 0.00000 -0.00000 -0.00000 2.50968 R13 2.50310 0.00000 0.00000 0.00000 0.00000 2.50310 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.20956 -0.00000 0.00000 -0.00000 -0.00000 2.20956 R16 2.94507 0.00000 0.00000 0.00000 0.00000 2.94507 R17 2.92150 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89039 0.00000 0.00000 0.00000 0.00000 2.89039 R19 2.88150 0.00000 0.00000 0.00000 0.00000 2.88150 R20 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R21 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 R22 2.06709 -0.00000 0.00000 -0.00000 -0.00000 2.06709 R23 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R24 2.63601 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R27 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R28 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R29 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R30 2.62860 -0.00000 0.00000 -0.00000 -0.00000 2.62860 R31 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R32 2.60152 0.00000 0.00000 0.00000 0.00000 2.60152 R33 2.76657 -0.00000 0.00000 -0.00000 -0.00000 2.76657 R34 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R39 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R40 2.65371 0.00000 0.00000 0.00000 0.00000 2.65371 R41 2.65280 -0.00000 0.00000 -0.00000 -0.00000 2.65280 R42 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R43 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R44 2.05164 0.00000 0.00000 0.00000 0.00000 2.05164 R45 2.61667 0.00000 0.00000 0.00000 0.00000 2.61667 R46 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R47 2.65437 0.00000 0.00000 0.00000 0.00000 2.65437 R48 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R49 2.65210 0.00000 0.00000 0.00000 0.00000 2.65210 R50 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R51 2.69064 0.00000 0.00000 0.00000 0.00000 2.69064 A1 1.55719 -0.00000 0.00000 -0.00000 -0.00000 1.55719 A2 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A3 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A4 1.91172 -0.00000 0.00000 -0.00000 -0.00000 1.91172 A5 2.26802 0.00000 0.00000 0.00000 0.00000 2.26802 A6 1.95172 -0.00000 0.00000 -0.00000 -0.00000 1.95172 A7 1.77971 0.00000 0.00000 0.00000 0.00000 1.77971 A8 1.78497 -0.00000 0.00000 -0.00000 -0.00000 1.78497 A9 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A12 1.92271 0.00000 0.00000 0.00000 0.00000 1.92271 A13 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A14 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93742 A16 1.95733 0.00000 0.00000 -0.00000 -0.00000 1.95733 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92930 -0.00000 0.00000 -0.00000 -0.00000 1.92930 A19 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A20 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A21 1.93298 -0.00000 0.00000 0.00000 0.00000 1.93298 A22 1.90041 0.00000 0.00000 0.00000 0.00000 1.90041 A23 1.87602 0.00000 0.00000 0.00000 0.00000 1.87602 A24 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A25 1.95711 -0.00000 0.00000 -0.00000 -0.00000 1.95711 A26 1.89990 -0.00000 0.00000 -0.00000 -0.00000 1.89990 A27 2.14127 0.00000 0.00000 0.00000 0.00000 2.14127 A28 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.02952 -0.00000 0.00000 -0.00000 -0.00000 2.02952 A30 1.92473 -0.00000 0.00000 -0.00000 -0.00000 1.92473 A31 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A32 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A33 1.89529 0.00000 0.00000 0.00000 0.00000 1.89529 A34 1.89213 0.00000 0.00000 -0.00000 -0.00000 1.89213 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98675 0.00000 0.00000 0.00000 0.00000 1.98675 A37 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07747 0.00000 0.00000 0.00000 0.00000 2.07747 A40 2.04504 0.00000 0.00000 0.00000 0.00000 2.04504 A41 2.16061 -0.00000 0.00000 -0.00000 -0.00000 2.16061 A42 2.13348 -0.00000 0.00000 -0.00000 -0.00000 2.13348 A43 2.05583 0.00000 0.00000 0.00000 0.00000 2.05583 A44 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A45 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A46 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A47 2.20121 -0.00000 0.00000 -0.00000 -0.00000 2.20121 A48 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A49 2.11316 -0.00000 0.00000 -0.00000 -0.00000 2.11316 A50 2.12433 -0.00000 0.00000 -0.00000 -0.00000 2.12433 A51 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A52 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A54 1.93187 0.00000 0.00000 0.00000 0.00000 1.93187 A55 2.13611 0.00000 0.00000 0.00000 0.00000 2.13611 A56 2.21516 -0.00000 0.00000 -0.00000 -0.00000 2.21516 A57 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A58 2.10462 0.00000 0.00000 0.00000 0.00000 2.10462 A59 2.25029 -0.00000 0.00000 -0.00000 -0.00000 2.25029 A60 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.13027 0.00000 0.00000 0.00000 0.00000 2.13027 A63 2.12202 -0.00000 0.00000 -0.00000 -0.00000 2.12202 A64 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A65 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A66 2.01624 0.00000 0.00000 0.00000 0.00000 2.01624 A67 2.11527 -0.00000 0.00000 -0.00000 -0.00000 2.11527 A68 2.15164 -0.00000 0.00000 -0.00000 -0.00000 2.15164 A69 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A70 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A71 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A72 2.11069 0.00000 0.00000 0.00000 0.00000 2.11069 A73 2.07247 -0.00000 0.00000 0.00000 0.00000 2.07247 A74 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A75 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A76 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A77 2.08951 -0.00000 0.00000 -0.00000 -0.00000 2.08951 A78 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A79 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A80 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A81 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A82 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14210 -0.00000 0.00000 -0.00000 -0.00000 3.14210 D1 0.00782 0.00000 0.00000 -0.00000 -0.00000 0.00782 D2 -3.12794 0.00000 0.00000 0.00000 0.00000 -3.12794 D3 -0.00658 -0.00000 0.00000 -0.00000 -0.00000 -0.00658 D4 -3.13725 -0.00000 0.00000 -0.00000 -0.00000 -3.13725 D5 -2.87331 -0.00000 0.00000 -0.00000 -0.00000 -2.87331 D6 -0.79822 0.00000 0.00000 -0.00000 -0.00000 -0.79822 D7 1.32580 0.00000 0.00000 -0.00000 -0.00000 1.32580 D8 3.00383 0.00000 0.00000 0.00000 0.00000 3.00383 D9 0.01649 -0.00000 0.00000 -0.00000 -0.00000 0.01649 D10 -1.03679 -0.00000 0.00000 -0.00000 -0.00000 -1.03679 D11 1.04752 -0.00000 0.00000 -0.00000 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-3.05159 -0.00000 0.00000 0.00000 0.00000 -3.05159 D49 0.08049 -0.00000 0.00000 0.00000 0.00000 0.08049 D50 1.17777 0.00000 0.00000 0.00000 0.00000 1.17777 D51 -1.97334 0.00000 0.00000 0.00000 0.00000 -1.97334 D52 -0.94566 0.00000 0.00000 0.00000 0.00000 -0.94566 D53 2.18642 0.00000 0.00000 0.00000 0.00000 2.18642 D54 1.11831 0.00000 0.00000 -0.00000 -0.00000 1.11831 D55 -0.97985 0.00000 0.00000 -0.00000 -0.00000 -0.97985 D56 -3.07389 0.00000 0.00000 -0.00000 -0.00000 -3.07389 D57 -1.06521 0.00000 0.00000 -0.00000 -0.00000 -1.06521 D58 3.11982 0.00000 0.00000 -0.00000 -0.00000 3.11981 D59 1.02577 0.00000 0.00000 -0.00000 -0.00000 1.02577 D60 -3.13050 -0.00000 0.00000 -0.00000 -0.00000 -3.13050 D61 1.05452 -0.00000 0.00000 -0.00000 -0.00000 1.05452 D62 -1.03952 -0.00000 0.00000 -0.00000 -0.00000 -1.03952 D63 1.78231 0.00000 0.00000 -0.00000 -0.00000 1.78231 D64 -1.35276 0.00000 0.00000 -0.00000 -0.00000 -1.35276 D65 -2.32869 -0.00000 0.00000 -0.00000 -0.00000 -2.32869 D66 0.81943 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0.00000 0.00000 -0.00541 D85 0.00448 0.00000 0.00000 0.00000 0.00000 0.00448 D86 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D87 -3.13377 0.00000 0.00000 -0.00000 -0.00000 -3.13377 D88 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D89 -3.13408 -0.00000 0.00000 0.00000 0.00000 -3.13408 D90 0.00722 -0.00000 0.00000 0.00000 0.00000 0.00722 D91 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D92 -3.13786 0.00000 0.00000 0.00000 0.00000 -3.13786 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D95 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D96 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D97 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D98 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D99 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D100 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D101 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D102 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D103 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.13995 -0.00000 0.00000 -0.00000 -0.00000 -3.13995 D106 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D107 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D108 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D110 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D111 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D112 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D113 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D114 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D115 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D116 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D117 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D121 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00051 D122 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D123 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.720628D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7567 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7111 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3578 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3434 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4113 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3609 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4484 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3462 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3006 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3776 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3281 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3246 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3554 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1692 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5585 -DE/DX = 0.0 ! ! R17 R(10,12) 1.546 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5295 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5248 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5012 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0961 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0939 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0908 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3949 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3966 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0909 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0922 -DE/DX = 0.0 ! ! R29 R(16,19) 1.385 -DE/DX = 0.0 ! ! R30 R(17,20) 1.391 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0848 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3767 -DE/DX = 0.0 ! ! R33 R(18,24) 1.464 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3875 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3867 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0815 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0807 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4043 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4038 -DE/DX = 0.0 ! ! R42 R(25,44) 1.081 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3835 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0857 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3847 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0845 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4046 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4034 -DE/DX = 0.0 ! ! R50 R(29,48) 1.085 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4238 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2203 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8658 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.7888 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5332 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9482 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.8251 -DE/DX = 0.0 ! ! A7 A(5,7,25) 101.97 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.2711 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.822 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7837 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.781 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1631 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.6801 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5389 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0057 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.1466 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9776 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5405 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.3282 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.6521 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7516 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8856 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4881 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6607 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1339 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8564 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.6855 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.0297 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2827 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.2789 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7294 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4409 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.5918 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.4112 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3188 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8324 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9821 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1845 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0301 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1723 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7936 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2394 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.7905 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9691 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.642 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.2374 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.1203 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2093 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0753 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7152 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4195 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6101 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9704 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.6881 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.3901 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9193 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.478 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5861 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9324 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5097 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.435 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0552 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5828 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8195 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5977 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.5222 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.1959 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.2799 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9879 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1567 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8554 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9336 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7439 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3225 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9174 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3626 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.72 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9545 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3696 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.6759 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6089 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1516 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2394 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0017 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0289 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4479 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.2179 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3769 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.7509 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.6284 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -45.7345 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.9628 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1066 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9449 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.404 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.0187 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.7887 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.7083 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.8691 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.099 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.338 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.1959 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3212 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.2127 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3816 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.2679 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0819 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.9047 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2856 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.2122 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.07 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4939 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4773 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.9634 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.9494 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.2493 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.5518 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.9429 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.7441 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.4548 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.1688 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.6325 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.4336 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.549 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -46.0088 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.3824 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.6737 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.7686 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.605 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.2958 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.8535 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.7729 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.8433 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.6115 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.481 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.0642 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.1823 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 125.2724 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0745 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.141 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1209 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.0322 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.7522 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.7724 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.3647 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.4198 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.5601 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 102.1187 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.5073 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.4242 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 46.9499 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -14.0739 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.3001 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.0424 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.2851 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4365 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1938 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.4457 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9171 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0425 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.5948 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.4753 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.3905 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2197 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6461 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0705 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9394 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.7 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3099 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2566 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.5638 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.5519 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2447 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -179.5696 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 0.4136 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 0.2309 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -179.7859 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9677 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0938 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1674 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7711 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8937 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0443 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0966 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9655 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.9248 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.039 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.0586 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.9777 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.9061 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.1295 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.0776 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8869 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0034 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9719 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.9607 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.0077 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0343 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.9695 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9296 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0666 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0478 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9417 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.9835 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.0269 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0291 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9604 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9672 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0433 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755576 -1.464854 2.590328 2 9 0 -3.558749 -1.029027 1.726995 3 9 0 -6.952119 -0.992212 -1.506634 4 8 0 -0.809199 0.388078 -1.204971 5 7 0 -2.246223 1.997529 0.858425 6 7 0 1.598336 -1.026741 0.198297 7 7 0 -2.024848 2.787057 -0.227722 8 7 0 -3.926047 3.413371 0.842357 9 7 0 8.787179 0.604618 -1.729220 10 6 0 -1.522311 -0.149298 -0.112120 11 6 0 -0.843690 -1.505744 0.246129 12 6 0 -1.418486 0.829718 1.079867 13 6 0 -2.986495 -0.388299 -0.484280 14 6 0 -0.758306 -2.413765 -0.975879 15 6 0 0.514418 -1.315229 0.856704 16 6 0 -3.938906 -0.815346 0.441100 17 6 0 -3.442296 -0.174643 -1.786978 18 6 0 2.686256 -0.898609 1.033710 19 6 0 -5.272700 -1.025104 0.132717 20 6 0 -4.770223 -0.373125 -2.150415 21 6 0 -3.386298 2.376690 1.465644 22 6 0 2.412291 -1.099338 2.367822 23 6 0 -5.664277 -0.796204 -1.178533 24 6 0 3.994188 -0.576521 0.460229 25 6 0 -3.061314 3.616128 -0.181433 26 6 0 5.137385 -0.443289 1.264813 27 6 0 4.122971 -0.394203 -0.925711 28 6 0 6.367763 -0.140111 0.709615 29 6 0 5.349235 -0.090888 -1.492823 30 6 0 6.484964 0.038834 -0.678633 31 6 0 7.749042 0.349753 -1.255452 32 1 0 -1.485153 -1.973752 1.001759 33 1 0 -0.376944 1.148104 1.181584 34 1 0 -1.740452 0.372541 2.016446 35 1 0 -0.113622 -1.967406 -1.734287 36 1 0 -1.748816 -2.572398 -1.409968 37 1 0 -0.344514 -3.386253 -0.700315 38 1 0 -1.061173 1.326428 -1.272890 39 1 0 -2.720520 0.151439 -2.528266 40 1 0 -5.976264 -1.351920 0.888065 41 1 0 -5.112699 -0.205122 -3.164731 42 1 0 -3.766787 1.878330 2.346794 43 1 0 3.085523 -1.062349 3.212431 44 1 0 -3.184823 4.399619 -0.915850 45 1 0 5.066617 -0.578600 2.339704 46 1 0 3.241243 -0.494713 -1.549130 47 1 0 7.244445 -0.039993 1.340699 48 1 0 5.438421 0.047634 -2.565214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421389 0.000000 3 F 8.741684 4.687502 0.000000 4 O 4.504018 4.262000 6.303306 0.000000 5 N 4.898814 3.411331 6.056196 2.985460 0.000000 6 N 2.573713 5.378889 8.718845 3.125237 4.935850 7 N 5.809554 4.553709 6.340069 2.861454 1.360910 8 N 6.983558 4.544491 5.838153 4.801947 2.196970 9 N 9.351356 12.924247 15.821660 9.613127 11.418059 10 C 3.771297 2.881553 5.669037 1.411250 2.464725 11 C 2.838062 3.129180 6.375640 2.386094 3.822947 12 C 3.503298 2.907651 6.374207 2.405569 1.448437 13 C 4.961378 2.372287 4.139577 2.421316 2.836024 14 C 3.988747 4.131043 6.376977 2.811654 5.003807 15 C 1.756701 4.174926 7.838296 2.983911 4.312251 16 C 5.203768 1.357831 3.592269 3.735351 3.309321 17 C 6.200611 3.618224 3.614674 2.754738 3.625889 18 C 2.543859 6.284722 9.967967 4.345741 5.722560 19 C 6.524825 2.340805 2.347126 4.869223 4.338493 20 C 7.362131 4.114874 2.357624 4.142826 4.587341 21 C 5.759991 3.420081 5.735766 4.210487 1.346197 22 C 1.711086 6.005740 10.134843 5.035400 5.794015 23 C 7.474350 3.595768 1.343357 4.997500 4.861813 24 C 3.976816 7.671787 11.129375 5.174541 6.762176 25 C 6.933086 5.046485 6.175056 4.066935 2.089388 26 C 4.690505 8.728084 12.415246 6.492524 7.787195 27 C 4.984795 8.151606 11.106426 5.001625 7.033503 28 C 6.065367 10.018027 13.529859 7.446705 8.876509 29 C 6.297747 9.518378 12.334338 6.183735 8.220756 30 C 6.765581 10.382849 13.501994 7.321463 9.079244 31 C 8.184827 11.775489 14.764419 8.558475 10.348380 32 H 2.793456 2.391291 6.094520 3.302244 4.046090 33 H 3.177218 3.893746 7.418921 2.541678 2.078499 34 H 3.152065 2.313952 6.437089 3.353357 2.058496 35 H 4.439635 4.972919 6.911430 2.512430 5.195272 36 H 4.847782 3.936800 5.438814 3.112767 5.126134 37 H 3.966144 4.666867 7.074039 3.836168 5.918722 38 H 5.100616 4.559097 6.335138 0.973963 2.529273 39 H 6.394971 4.494817 4.500900 2.336719 3.886217 40 H 6.944647 2.579234 2.610798 5.840116 5.013272 41 H 8.315304 5.198324 2.598512 4.765780 5.408710 42 H 5.629205 2.979959 5.765003 4.856255 2.131095 43 H 2.444929 6.808375 11.091832 6.065150 6.582683 44 H 7.887463 6.049351 6.604043 4.671150 3.130345 45 H 4.408326 8.658824 12.625981 6.929964 7.893558 46 H 4.924918 7.566926 10.205583 4.159789 6.489982 47 H 6.759972 10.855248 14.510563 8.457237 9.718892 48 H 7.127151 10.026531 12.479077 6.403040 8.635806 6 7 8 9 10 6 N 0.000000 7 N 5.277690 0.000000 8 N 7.116757 2.269779 0.000000 9 N 7.619457 11.131823 13.271332 0.000000 10 C 3.256487 2.981290 4.402452 10.462743 0.000000 11 C 2.489021 4.477478 5.835590 10.055311 1.558465 12 C 3.650318 2.430770 3.608260 10.587598 1.545990 13 C 4.679123 3.327682 4.134661 11.880873 1.529528 14 C 2.975952 5.404851 6.877215 10.039643 2.541180 15 C 1.300616 4.944958 6.486725 8.877578 2.538953 16 C 5.546593 4.133794 4.247732 12.987680 2.567023 17 C 5.484101 3.634845 4.474512 12.254413 2.547966 18 C 1.377643 6.113088 7.896350 6.864018 4.425656 19 C 6.871349 5.021058 4.692240 14.275959 3.859067 20 C 6.819253 4.606580 4.899681 13.599138 3.841052 21 C 6.167340 2.211206 1.324584 12.709875 3.513460 22 C 2.318324 6.444309 7.928815 7.767137 4.746975 23 C 7.395563 5.195116 4.982565 14.529630 4.325691 24 C 2.451818 6.929339 8.876677 5.400143 5.562541 25 C 6.588837 1.328067 1.355368 12.322809 4.068386 26 C 3.742023 7.997524 9.858910 4.835632 6.806903 27 C 2.835010 6.957247 9.078017 4.837159 5.708863 28 C 4.878011 8.937720 10.890702 3.515126 7.932755 29 C 4.219591 8.016243 10.186450 3.515547 7.009130 30 C 5.077755 8.953936 11.049438 2.593075 8.029495 31 C 6.468330 10.125493 12.251296 1.169249 9.354905 32 H 3.324197 4.946534 5.916458 10.937415 2.137929 33 H 3.098150 2.718069 4.224056 9.630644 2.160738 34 H 4.051069 3.308634 3.924533 11.176533 2.202429 35 H 2.747824 5.341108 7.080003 9.264966 2.814488 36 H 4.022312 5.495239 6.755941 11.009202 2.758102 37 H 3.185823 6.415342 7.838501 10.018658 3.494432 38 H 3.843798 2.038255 4.127603 9.885307 1.933340 39 H 5.241639 3.566924 4.842995 11.544305 2.713653 40 H 7.612890 5.830077 5.187820 15.120764 4.720632 41 H 7.551359 5.207108 5.527964 13.997249 4.713007 42 H 6.468386 3.238560 2.155237 13.260403 3.898103 43 H 3.361249 7.264192 8.649361 7.727068 5.754862 44 H 7.318833 2.102241 2.147881 12.585406 4.909437 45 H 4.100661 8.258826 9.952180 5.639036 7.043416 46 H 2.456765 6.344119 8.506608 5.656711 4.987560 47 H 5.844424 9.816922 11.702733 3.495706 8.886993 48 H 4.851549 8.286658 10.518222 3.496183 7.382970 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527602 0.000000 14 C 1.524827 3.896423 3.051067 0.000000 15 C 1.501185 2.895983 3.861842 2.486959 0.000000 16 C 3.177267 3.076813 1.394914 3.831317 4.500523 17 C 3.557823 3.650116 1.396577 3.588224 4.893422 18 C 3.667345 4.454004 5.894472 4.266046 2.218509 19 C 4.456456 4.380916 2.452130 4.851507 5.839441 20 C 4.737500 4.807879 2.440886 4.651799 6.152866 21 C 4.798475 2.532633 3.406935 5.984634 5.405244 22 C 3.907449 4.478273 6.147108 4.791736 2.435571 23 C 5.076530 5.076488 2.796228 5.169732 6.525937 24 C 4.930959 5.626588 7.046804 5.293776 3.579340 25 C 5.597699 3.471865 4.016559 6.503430 6.179148 26 C 6.159528 6.680882 8.310221 6.607772 4.722145 27 C 5.222687 6.018976 7.123159 5.282804 4.128795 28 C 7.354239 7.855146 9.433404 7.667545 5.971950 29 C 6.586205 7.298513 8.401785 6.554773 5.513143 30 C 7.546528 8.135253 9.483077 7.653010 6.311748 31 C 8.918108 9.472467 10.788474 8.949310 7.718364 32 H 1.096122 2.805350 2.641212 2.152434 2.110209 33 H 2.852339 1.093858 3.456210 4.181746 2.639713 34 H 2.732427 1.090804 2.895709 4.205012 3.045983 35 H 2.160596 4.176844 3.508488 1.090887 2.744631 36 H 2.167869 4.228804 2.675638 1.093027 3.441003 37 H 2.163618 4.700731 4.001807 1.092196 2.729690 38 H 3.221167 2.431020 2.696119 3.764172 3.741124 39 H 3.737113 3.895380 2.130714 3.583359 4.906522 40 H 5.174849 5.056647 3.427918 5.641710 6.490862 41 H 5.616940 5.721426 3.426240 5.350693 7.004907 42 H 4.940571 2.866916 3.709642 6.205900 5.545079 43 H 4.943103 5.330464 7.140687 5.843226 3.496281 44 H 6.457895 4.455001 4.811418 7.232827 7.034616 45 H 6.338327 6.754784 8.536024 6.949147 4.844009 46 H 4.575130 5.511697 6.319014 4.473004 3.727848 47 H 8.292433 8.710384 10.398268 8.662872 6.866858 48 H 7.055605 7.804834 8.689046 6.854480 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652134 6.785245 0.000000 19 C 1.384956 2.785479 8.010790 0.000000 20 C 2.757281 1.390997 8.124892 2.426984 0.000000 21 C 3.397671 4.134245 6.913035 4.111862 4.748959 22 C 6.643088 7.238342 1.376664 8.003767 8.516476 23 C 2.366533 2.386157 8.639207 1.387481 1.386680 24 C 7.936711 7.778993 1.464004 9.283518 9.147226 25 C 4.560228 4.134352 7.409047 5.150723 4.765648 26 C 9.121184 9.110242 2.503749 10.487612 10.479953 27 C 8.187760 7.617299 2.481513 9.476125 8.977152 28 C 10.332254 10.122817 3.772778 11.688302 11.501687 29 C 9.514960 8.796849 3.758622 10.786132 10.144729 30 C 10.518579 9.991221 4.270961 11.833551 11.358482 31 C 11.867766 11.216218 5.694776 13.167498 12.572013 32 H 2.770766 3.852824 4.307854 4.000085 4.825960 33 H 4.134130 4.467482 3.687017 5.458148 5.719900 34 H 2.953979 4.202584 4.709282 4.240120 5.205599 35 H 4.548884 3.781116 4.079638 5.566841 4.939517 36 H 3.363061 2.959601 5.333197 4.146294 3.809720 37 H 4.564213 4.592551 4.287280 5.527747 5.546948 38 H 3.975715 2.861336 4.930965 5.024181 4.173199 39 H 3.352055 1.084803 6.559230 3.870233 2.149238 40 H 2.153722 3.868182 8.675596 1.082757 3.412468 41 H 3.840857 2.165498 8.884342 3.401637 1.083675 42 H 3.304117 4.626885 7.146841 3.949663 5.128433 43 H 7.555388 8.270099 2.221048 8.907632 9.536661 44 H 5.441123 4.663585 8.145034 5.906466 5.178487 45 H 9.206530 9.465425 2.733888 10.581665 10.815120 46 H 7.457772 6.695424 2.672490 8.694661 8.034918 47 H 11.246235 11.135839 4.648500 12.613825 12.516034 48 H 9.885187 8.917521 4.628395 11.097644 10.225728 21 22 23 24 25 21 C 0.000000 22 C 6.820581 0.000000 23 C 4.716791 8.826067 0.000000 24 C 8.012733 2.532715 9.798966 0.000000 25 C 2.086788 7.661244 5.219032 8.232263 0.000000 26 C 8.980300 3.012170 11.080180 1.404281 9.262244 27 C 8.353774 3.777698 9.798763 1.403800 8.261395 28 C 10.101860 4.394943 12.196948 2.426212 10.188758 29 C 9.547303 4.954512 11.040548 2.426192 9.284344 30 C 10.368477 5.211813 12.188160 2.807069 10.206648 31 C 11.640817 6.611269 13.462401 4.230895 11.344008 32 H 4.770313 4.221469 4.858535 5.680554 5.927140 33 H 3.262870 3.773325 6.107894 4.754101 3.892917 34 H 2.651190 4.419860 5.193289 6.017361 4.134756 35 H 6.310398 4.895005 5.700030 4.860511 6.502006 36 H 5.953483 5.810026 4.305725 6.361073 6.444362 37 H 6.866974 4.716292 5.936070 5.297715 7.528850 38 H 3.742836 5.586060 5.069816 5.672882 3.230258 39 H 4.620208 7.202907 3.374242 7.385684 4.198552 40 H 4.576468 8.521815 2.162633 10.009706 5.858521 41 H 5.575535 9.382656 2.144435 9.808856 5.264048 42 H 1.081463 6.859150 4.814720 8.355726 3.147947 43 H 7.534104 1.080729 9.793385 2.938762 8.437421 44 H 3.131189 8.505804 5.763095 8.842724 1.080963 45 H 8.997193 2.705070 11.295017 2.163916 9.487631 46 H 7.826756 4.049103 8.918325 2.147357 7.647995 47 H 10.902690 5.052416 13.173970 3.409877 11.040506 48 H 9.977373 5.899818 11.220733 3.410086 9.521662 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413586 2.414038 1.404632 1.403429 0.000000 31 C 3.715023 3.716260 2.451405 2.451445 1.423826 32 H 6.802171 6.136870 8.069441 7.515117 8.390292 33 H 5.739972 5.202753 6.882828 6.440239 7.195601 34 H 6.966719 6.604840 8.228838 7.924229 8.662118 35 H 6.236234 4.591023 7.163799 5.781214 6.977159 36 H 7.688128 6.281474 8.734272 7.519779 8.668824 37 H 6.524874 5.381597 7.588149 6.626181 7.640253 38 H 6.927767 5.473249 7.827525 6.568903 7.678231 39 H 8.745732 7.049772 9.652242 8.139522 9.390142 40 H 11.157094 10.305414 12.404650 11.641553 12.636098 41 H 11.168787 9.505081 12.116757 10.595300 11.863642 42 H 9.265251 8.838664 10.462483 10.085749 10.845983 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872598 8.739833 10.700616 9.660626 10.610255 45 H 1.085683 3.404027 2.131301 3.873758 3.391651 46 H 3.393563 1.084527 3.873345 2.147063 3.400613 47 H 2.146650 3.873716 1.084832 3.409290 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785910 0.000000 33 H 8.521042 3.317597 0.000000 34 H 10.037745 2.569019 1.776977 0.000000 35 H 8.210968 3.060569 4.275283 4.710618 0.000000 36 H 9.938417 2.498864 4.737120 4.518080 1.773430 37 H 8.931492 2.488628 4.909479 4.843342 1.770745 38 H 8.864202 4.030506 2.554292 3.491569 3.458335 39 H 10.548512 4.301586 4.499853 4.654442 3.451930 40 H 13.995513 4.535381 6.139109 4.710532 6.451831 41 H 13.014515 5.800585 6.568794 6.208892 5.490226 42 H 12.162525 4.674773 3.658139 2.546088 6.692572 43 H 6.610932 5.158373 4.582480 5.174874 5.960174 44 H 11.664739 6.869204 4.780770 5.186707 7.116257 45 H 4.580653 6.830976 5.827101 6.880796 6.735062 46 H 4.595609 5.570764 4.821506 6.187305 3.668545 47 H 2.673298 8.947636 7.715080 9.019711 8.204366 48 H 2.673148 8.046439 7.004855 8.522523 5.964563 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961374 4.801125 0.000000 39 H 3.100659 4.637033 2.389561 0.000000 40 H 4.964055 6.195004 6.000117 4.952906 0.000000 41 H 4.472013 6.239273 4.726476 2.500949 4.299541 42 H 6.163963 6.979445 4.552698 5.276651 4.176625 43 H 6.856942 5.698707 6.558921 8.254637 9.359622 44 H 7.135495 8.290573 3.752582 4.567549 6.642775 45 H 8.030279 6.812118 7.364087 9.212469 11.164699 46 H 5.407108 4.683923 4.680133 6.076087 9.572730 47 H 9.739506 8.541399 8.813696 10.691401 13.293351 48 H 7.736636 6.979382 6.749084 8.159685 12.007453 41 42 43 44 45 41 H 0.000000 42 H 6.043936 0.000000 43 H 10.421799 7.506735 0.000000 44 H 5.475200 4.164184 9.284021 0.000000 45 H 11.578288 9.168728 2.218198 10.171900 0.000000 46 H 8.513658 8.361939 4.797804 8.102460 4.296749 47 H 13.153904 11.222273 4.673888 11.557326 2.455818 48 H 10.571161 10.593164 6.336354 9.799006 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480758 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935729 0.0606676 0.0594685 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58581 -24.54890 -24.53849 -18.99421 -14.29269 Alpha occ. eigenvalues -- -14.23055 -14.20170 -14.19510 -14.19398 -10.16631 Alpha occ. eigenvalues -- -10.16291 -10.15400 -10.13911 -10.13909 -10.12458 Alpha occ. eigenvalues -- -10.12089 -10.11585 -10.11260 -10.10956 -10.10534 Alpha occ. eigenvalues -- -10.09983 -10.09840 -10.09271 -10.09152 -10.08763 Alpha occ. eigenvalues -- -10.08611 -10.08571 -10.08447 -10.08111 -10.07901 Alpha occ. eigenvalues -- -10.06039 -7.93989 -5.85126 -5.84722 -5.84334 Alpha occ. eigenvalues -- -1.21977 -1.21289 -1.05776 -1.01429 -0.94292 Alpha occ. eigenvalues -- -0.88579 -0.87005 -0.84708 -0.84306 -0.82246 Alpha occ. eigenvalues -- -0.79571 -0.77803 -0.76792 -0.74220 -0.73452 Alpha occ. eigenvalues -- -0.73406 -0.71335 -0.69772 -0.64263 -0.62824 Alpha occ. eigenvalues -- -0.60783 -0.60521 -0.60136 -0.59427 -0.57696 Alpha occ. eigenvalues -- -0.56728 -0.55642 -0.53205 -0.52641 -0.51275 Alpha occ. eigenvalues -- -0.51147 -0.50589 -0.48641 -0.48403 -0.46721 Alpha occ. eigenvalues -- -0.46410 -0.44940 -0.44402 -0.44042 -0.43323 Alpha occ. eigenvalues -- -0.42730 -0.42393 -0.41959 -0.41271 -0.41017 Alpha occ. eigenvalues -- -0.40521 -0.40278 -0.40045 -0.39720 -0.39187 Alpha occ. eigenvalues -- -0.38237 -0.37564 -0.37270 -0.36265 -0.35747 Alpha occ. eigenvalues -- -0.34704 -0.34395 -0.33994 -0.33508 -0.33218 Alpha occ. eigenvalues -- -0.33129 -0.32901 -0.32671 -0.32565 -0.31915 Alpha occ. eigenvalues -- -0.30524 -0.30028 -0.28219 -0.27988 -0.26393 Alpha occ. eigenvalues -- -0.26152 -0.26072 -0.25496 -0.25248 -0.24750 Alpha occ. eigenvalues -- -0.24423 -0.23046 -0.21289 Alpha virt. eigenvalues -- -0.08899 -0.05858 -0.04372 -0.04204 -0.03539 Alpha virt. eigenvalues -- -0.03210 -0.01285 0.00428 0.00580 0.01020 Alpha virt. eigenvalues -- 0.05680 0.06529 0.07634 0.07926 0.08887 Alpha virt. eigenvalues -- 0.10114 0.10617 0.10676 0.11289 0.11616 Alpha virt. eigenvalues -- 0.12479 0.12630 0.13350 0.13596 0.14451 Alpha virt. eigenvalues -- 0.14738 0.14993 0.15191 0.15472 0.16429 Alpha virt. eigenvalues -- 0.16885 0.17286 0.17940 0.18623 0.19179 Alpha virt. eigenvalues -- 0.19596 0.19882 0.20146 0.20922 0.21897 Alpha virt. eigenvalues -- 0.22690 0.23067 0.23788 0.24649 0.25257 Alpha virt. eigenvalues -- 0.27218 0.28439 0.28670 0.29342 0.30474 Alpha virt. eigenvalues -- 0.31527 0.31782 0.32216 0.33698 0.34735 Alpha virt. eigenvalues -- 0.36193 0.37005 0.37501 0.38264 0.39206 Alpha virt. eigenvalues -- 0.40451 0.41645 0.42805 0.43792 0.46559 Alpha virt. eigenvalues -- 0.47326 0.48483 0.49188 0.49664 0.50165 Alpha virt. eigenvalues -- 0.50401 0.50780 0.51007 0.51963 0.52540 Alpha virt. eigenvalues -- 0.52790 0.53390 0.54106 0.54331 0.55028 Alpha virt. eigenvalues -- 0.55219 0.55929 0.56566 0.57051 0.57135 Alpha virt. eigenvalues -- 0.57159 0.57608 0.57904 0.58416 0.59048 Alpha virt. eigenvalues -- 0.59420 0.59750 0.60538 0.60613 0.61618 Alpha virt. eigenvalues -- 0.62185 0.62864 0.63244 0.63842 0.64178 Alpha virt. eigenvalues -- 0.64260 0.64652 0.64839 0.65433 0.66212 Alpha virt. eigenvalues -- 0.67313 0.68491 0.69778 0.70389 0.71429 Alpha virt. eigenvalues -- 0.71624 0.71795 0.72668 0.73187 0.73507 Alpha virt. eigenvalues -- 0.74967 0.75547 0.76299 0.76647 0.76826 Alpha virt. eigenvalues -- 0.76925 0.77353 0.78581 0.78865 0.79312 Alpha virt. eigenvalues -- 0.80198 0.80482 0.80642 0.80965 0.81192 Alpha virt. eigenvalues -- 0.81980 0.82203 0.83244 0.83775 0.84398 Alpha virt. eigenvalues -- 0.84630 0.85106 0.85734 0.86029 0.86351 Alpha virt. eigenvalues -- 0.86767 0.87464 0.87868 0.88379 0.88924 Alpha virt. eigenvalues -- 0.90142 0.91748 0.91847 0.92838 0.93423 Alpha virt. eigenvalues -- 0.93725 0.95386 0.95534 0.95731 0.97474 Alpha virt. eigenvalues -- 0.97934 0.99274 0.99866 1.00557 1.01408 Alpha virt. eigenvalues -- 1.02500 1.03064 1.04631 1.06059 1.08101 Alpha virt. eigenvalues -- 1.08535 1.10357 1.10790 1.11878 1.12696 Alpha virt. eigenvalues -- 1.13956 1.14732 1.15548 1.16269 1.16860 Alpha virt. eigenvalues -- 1.17511 1.18234 1.19195 1.19948 1.20595 Alpha virt. eigenvalues -- 1.21039 1.22202 1.22929 1.23618 1.25170 Alpha virt. eigenvalues -- 1.26355 1.26845 1.28223 1.28847 1.30200 Alpha virt. eigenvalues -- 1.30513 1.30942 1.31361 1.32540 1.33060 Alpha virt. eigenvalues -- 1.33310 1.33923 1.34464 1.35254 1.35680 Alpha virt. eigenvalues -- 1.36124 1.36588 1.37183 1.38521 1.39707 Alpha virt. eigenvalues -- 1.40668 1.41223 1.41608 1.42997 1.44213 Alpha virt. eigenvalues -- 1.44751 1.46007 1.47457 1.48061 1.48497 Alpha virt. eigenvalues -- 1.49760 1.51051 1.52171 1.52928 1.54252 Alpha virt. eigenvalues -- 1.57317 1.57911 1.59243 1.60161 1.61673 Alpha virt. eigenvalues -- 1.62853 1.63729 1.64996 1.67663 1.69240 Alpha virt. eigenvalues -- 1.70571 1.71955 1.72825 1.73268 1.74252 Alpha virt. eigenvalues -- 1.74559 1.75018 1.75647 1.76840 1.78236 Alpha virt. eigenvalues -- 1.78517 1.78694 1.78999 1.79715 1.80780 Alpha virt. eigenvalues -- 1.80917 1.81314 1.82941 1.83914 1.84340 Alpha virt. eigenvalues -- 1.85381 1.85882 1.86290 1.87380 1.88386 Alpha virt. eigenvalues -- 1.89522 1.90039 1.90571 1.91192 1.91820 Alpha virt. eigenvalues -- 1.91914 1.92147 1.92646 1.93116 1.94678 Alpha virt. eigenvalues -- 1.95049 1.96514 1.96833 1.97084 1.97833 Alpha virt. eigenvalues -- 1.98844 1.99586 2.01558 2.02305 2.03219 Alpha virt. eigenvalues -- 2.04109 2.04274 2.04975 2.05193 2.06516 Alpha virt. eigenvalues -- 2.07822 2.08054 2.08840 2.09457 2.10332 Alpha virt. eigenvalues -- 2.11082 2.11386 2.13240 2.13821 2.14494 Alpha virt. eigenvalues -- 2.17699 2.18740 2.20358 2.21115 2.22345 Alpha virt. eigenvalues -- 2.23670 2.24129 2.24497 2.25801 2.26213 Alpha virt. eigenvalues -- 2.26663 2.27117 2.27848 2.28890 2.30227 Alpha virt. eigenvalues -- 2.30462 2.30855 2.31660 2.32725 2.33098 Alpha virt. eigenvalues -- 2.35049 2.35631 2.36522 2.37697 2.38451 Alpha virt. eigenvalues -- 2.39606 2.40278 2.41277 2.41638 2.42187 Alpha virt. eigenvalues -- 2.43007 2.45247 2.46541 2.47106 2.48274 Alpha virt. eigenvalues -- 2.48830 2.49264 2.49421 2.50397 2.51109 Alpha virt. eigenvalues -- 2.52125 2.53793 2.54946 2.55838 2.57327 Alpha virt. eigenvalues -- 2.57891 2.58153 2.59452 2.60028 2.60131 Alpha virt. eigenvalues -- 2.60943 2.61659 2.62012 2.62426 2.62978 Alpha virt. eigenvalues -- 2.63683 2.65914 2.66438 2.67511 2.67900 Alpha virt. eigenvalues -- 2.70018 2.70732 2.71034 2.71862 2.72883 Alpha virt. eigenvalues -- 2.74454 2.75846 2.77906 2.78364 2.79015 Alpha virt. eigenvalues -- 2.80878 2.81966 2.82137 2.83038 2.85201 Alpha virt. eigenvalues -- 2.85837 2.86395 2.87175 2.89711 2.92784 Alpha virt. eigenvalues -- 2.93258 2.95400 2.96030 2.97068 2.98010 Alpha virt. eigenvalues -- 3.00832 3.01775 3.05500 3.08435 3.09671 Alpha virt. eigenvalues -- 3.10719 3.11480 3.13121 3.15129 3.16822 Alpha virt. eigenvalues -- 3.17768 3.22897 3.23308 3.25008 3.25264 Alpha virt. eigenvalues -- 3.30985 3.31169 3.32244 3.35748 3.36868 Alpha virt. eigenvalues -- 3.41113 3.42120 3.44214 3.46799 3.47579 Alpha virt. eigenvalues -- 3.50659 3.51028 3.51663 3.52790 3.54867 Alpha virt. eigenvalues -- 3.57610 3.59061 3.62497 3.80577 3.86337 Alpha virt. eigenvalues -- 3.89823 4.03396 4.11608 4.14452 4.16114 Alpha virt. eigenvalues -- 4.17034 4.17635 4.21844 4.22858 4.23192 Alpha virt. eigenvalues -- 4.24999 4.27147 4.31186 4.36378 4.40954 Alpha virt. eigenvalues -- 4.43920 4.44863 4.49595 4.51276 4.52206 Alpha virt. eigenvalues -- 4.52627 4.56916 4.60430 4.68602 4.72779 Alpha virt. eigenvalues -- 4.72983 4.84669 4.95610 5.00359 5.35045 Alpha virt. eigenvalues -- 5.75088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.400494 -0.000068 -0.000000 0.000076 0.000092 -0.080347 2 F -0.000068 9.162036 -0.000001 0.000015 -0.001201 -0.000000 3 F -0.000000 -0.000001 9.135879 0.000000 -0.000000 -0.000000 4 O 0.000076 0.000015 0.000000 8.271284 -0.003650 0.002221 5 N 0.000092 -0.001201 -0.000000 -0.003650 6.769053 0.000004 6 N -0.080347 -0.000000 -0.000000 0.002221 0.000004 6.922840 7 N -0.000002 -0.000005 0.000000 -0.011804 0.253805 0.000001 8 N 0.000000 0.000016 -0.000000 -0.000011 -0.082252 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003187 -0.000406 0.000000 0.210344 -0.040852 -0.002754 11 C -0.065022 -0.004815 -0.000000 -0.065739 0.003457 -0.061804 12 C 0.002848 -0.000190 -0.000000 -0.045111 0.230980 -0.001791 13 C -0.000266 -0.053298 0.000067 -0.052788 -0.011921 -0.000021 14 C 0.004109 0.000079 -0.000000 -0.001823 -0.000082 -0.004630 15 C 0.269488 -0.000010 0.000000 -0.000282 0.000409 0.435833 16 C -0.000034 0.241117 0.002950 0.002593 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0.000000 18 C -0.000055 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000224 0.363742 0.004091 -0.000053 20 C 0.000002 -0.000058 -0.025156 0.003986 0.372928 0.000007 21 C 0.000000 0.000853 -0.000004 -0.000001 -0.000000 0.391450 22 C -0.000034 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.001959 -0.025370 -0.033108 0.000003 24 C -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000253 0.000024 -0.000000 0.000001 0.005911 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 32 H -0.004524 -0.000186 -0.000016 0.000004 0.000000 -0.000006 33 H 0.000001 0.000150 -0.000017 -0.000000 -0.000000 -0.000080 34 H -0.000008 0.000131 -0.000031 -0.000002 -0.000000 0.000637 35 H -0.027289 -0.000154 0.000031 -0.000000 -0.000000 0.000000 36 H -0.027032 -0.000042 -0.000061 -0.000001 -0.000003 -0.000000 37 H 0.557024 0.000003 0.000007 0.000000 0.000000 0.000000 38 H 0.000003 0.345059 -0.001004 0.000000 0.000002 -0.000016 39 H 0.000007 -0.001004 0.519063 0.000013 -0.003809 0.000000 40 H 0.000000 0.000000 0.000013 0.489607 -0.000119 0.000015 41 H 0.000000 0.000002 -0.003809 -0.000119 0.507617 -0.000000 42 H 0.000000 -0.000016 0.000000 0.000015 -0.000000 0.465324 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000001 -0.000002 -0.000000 -0.000000 -0.000092 45 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.030514 -0.000000 -0.000022 0.000086 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000003 0.000000 0.000081 -0.000000 -0.000000 5 N 0.000000 0.004611 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003657 0.000000 -0.000012 0.014406 0.000001 -0.000004 7 N 0.000000 -0.046210 -0.000000 0.000000 -0.000000 -0.000000 8 N 0.000000 -0.038742 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000728 0.000713 10 C 0.000000 0.000004 0.000000 0.000001 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000042 0.000000 0.000000 12 C 0.000001 -0.000130 0.000000 0.000000 -0.000000 0.000000 13 C -0.000000 0.000006 0.000000 0.000000 0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000018 -0.000000 -0.000000 15 C 0.002850 -0.000000 -0.000001 -0.000322 -0.000000 -0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000010 -0.000000 0.000000 -0.000000 0.000000 18 C -0.006820 0.000000 -0.008552 -0.008725 -0.000146 -0.000130 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 0.006218 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.364569 -0.000000 0.003786 0.000554 0.000002 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.004250 0.000000 -0.034545 -0.036288 0.001464 0.001562 25 C 0.000000 0.404569 0.000000 -0.000000 0.000000 0.000000 26 C 0.001664 -0.000000 0.371093 0.003731 -0.025389 0.000455 27 C -0.000191 -0.000000 0.004010 0.375358 0.000515 -0.025314 28 C 0.000080 -0.000000 -0.028833 0.000486 0.375611 0.003362 29 C 0.000001 -0.000000 0.000549 -0.031801 0.003268 0.376289 30 C -0.000001 0.000000 0.002486 0.002534 -0.036092 -0.036886 31 C 0.000000 0.000000 -0.000175 -0.000152 -0.003463 -0.003677 32 H -0.000003 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000004 -0.000000 0.000002 0.000000 -0.000000 34 H 0.000000 0.000006 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000163 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 -0.000092 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.467016 -0.000000 0.000471 -0.000006 0.000001 0.000000 44 H -0.000000 0.489782 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000471 -0.000000 0.543731 -0.000147 -0.003906 0.000017 46 H -0.000006 -0.000000 -0.000147 0.512332 0.000016 -0.003630 47 H 0.000001 -0.000000 -0.003906 0.000016 0.507515 -0.000141 48 H 0.000000 0.000000 0.000017 -0.003630 -0.000141 0.507428 Mulliken charges: 1 1 S 0.285564 2 F -0.334267 3 F -0.327827 4 O -0.614136 5 N -0.264760 6 N -0.479828 7 N -0.336650 8 N -0.511457 9 N -0.521743 10 C 0.294463 11 C -0.122483 12 C -0.107124 13 C -0.021905 14 C -0.378415 15 C 0.062204 16 C 0.382073 17 C -0.154131 18 C 0.291635 19 C -0.283271 20 C -0.217347 21 C 0.251594 22 C -0.407734 23 C 0.425376 24 C 0.066832 25 C 0.207856 26 C -0.162031 27 C -0.153838 28 C -0.138037 29 C -0.132442 30 C 0.059343 31 C 0.268159 32 H 0.139765 33 H 0.181026 34 H 0.164607 35 H 0.159214 36 H 0.131889 37 H 0.141662 38 H 0.358741 39 H 0.163114 40 H 0.194385 41 H 0.176778 42 H 0.200302 43 H 0.201512 44 H 0.179973 45 H 0.150050 46 H 0.171344 47 H 0.180015 48 H 0.179953 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.285564 2 F -0.334267 3 F -0.327827 4 O -0.255395 5 N -0.264760 6 N -0.479828 7 N -0.336650 8 N -0.511457 9 N -0.521743 10 C 0.294463 11 C 0.017282 12 C 0.238509 13 C -0.021905 14 C 0.054350 15 C 0.062204 16 C 0.382073 17 C 0.008982 18 C 0.291635 19 C -0.088886 20 C -0.040569 21 C 0.451896 22 C -0.206221 23 C 0.425376 24 C 0.066832 25 C 0.387829 26 C -0.011981 27 C 0.017505 28 C 0.041978 29 C 0.047511 30 C 0.059343 31 C 0.268159 Electronic spatial extent (au): = 17549.4077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2287 Y= -2.7558 Z= 4.7911 Tot= 7.6084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -255.2700 YY= -188.1654 ZZ= -167.0053 XY= -0.2504 XZ= 26.6841 YZ= -4.6267 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7898 YY= 15.3148 ZZ= 36.4749 XY= -0.2504 XZ= 26.6841 YZ= -4.6267 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -649.0312 YYY= 25.3426 ZZZ= -39.9828 XYY= 9.5430 XXY= -105.6909 XXZ= 222.8324 XZZ= -27.6142 YZZ= 15.3551 YYZ= -38.4938 XYZ= 30.9592 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26651.1272 YYYY= -2553.4456 ZZZZ= -2005.9760 XXXY= -62.1029 XXXZ= 1869.8080 YYYX= 527.0396 YYYZ= -30.6846 ZZZX= 107.9558 ZZZY= 60.8866 XXYY= -3825.1410 XXZZ= -3517.0875 YYZZ= -786.3383 XXYZ= 20.8648 YYXZ= 71.8639 ZZXY= 53.3642 N-N= 3.102612682617D+03 E-N=-1.040756042951D+04 KE= 1.783678541173D+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=chloroform)\\gaussian input\\0,1\S,0.755575 6292,-1.464854217,2.5903278099\F,-3.5587488179,-1.029026853,1.72699544 32\F,-6.9521189032,-0.9922115548,-1.5066339354\O,-0.8091991061,0.38807 84711,-1.2049714227\N,-2.2462231455,1.9975289101,0.8584250535\N,1.5983 362613,-1.026740802,0.1982973721\N,-2.0248484618,2.7870568773,-0.22772 22426\N,-3.9260474382,3.4133712497,0.8423570932\N,8.787179276,0.604617 5005,-1.7292201605\C,-1.5223111582,-0.1492980443,-0.1121196964\C,-0.84 3690479,-1.5057439303,0.2461287102\C,-1.418485664,0.8297178343,1.07986 69921\C,-2.9864945126,-0.3882985445,-0.4842796688\C,-0.7583057095,-2.4 137649707,-0.9758793421\C,0.514418302,-1.3152291483,0.856703509\C,-3.9 389064398,-0.8153463788,0.4410999715\C,-3.4422956544,-0.1746425267,-1. 786977829\C,2.6862557724,-0.8986092596,1.0337096198\C,-5.2726998481,-1 .0251035203,0.1327167337\C,-4.7702234412,-0.3731248604,-2.1504150202\C ,-3.3862975692,2.37669044,1.4656435184\C,2.4122907625,-1.099337536,2.3 678215441\C,-5.6642768301,-0.7962036597,-1.1785326987\C,3.9941879087,- 0.5765214628,0.4602289091\C,-3.0613139391,3.6161281777,-0.1814333547\C ,5.1373849242,-0.4432889804,1.2648128078\C,4.1229712312,-0.3942025968, -0.9257109455\C,6.3677631483,-0.1401110799,0.7096153391\C,5.3492349762 ,-0.0908877504,-1.4928232799\C,6.4849643944,0.0388341483,-0.6786333276 \C,7.7490416515,0.3497529306,-1.2554517049\H,-1.4851533397,-1.97375203 22,1.0017590162\H,-0.3769439431,1.1481042298,1.1815837679\H,-1.7404521 411,0.3725406444,2.0164462225\H,-0.1136224409,-1.9674055654,-1.7342868 375\H,-1.7488155919,-2.5723976071,-1.4099679352\H,-0.3445139815,-3.386 2525069,-0.7003145534\H,-1.0611727342,1.3264280652,-1.2728897789\H,-2. 7205200365,0.1514388124,-2.5282663959\H,-5.9762644204,-1.3519198323,0. 8880650294\H,-5.1126990957,-0.2051216327,-3.1647312914\H,-3.7667865646 ,1.8783298667,2.3467944812\H,3.0855228287,-1.0623493761,3.212431367\H, -3.1848228362,4.3996191825,-0.9158501321\H,5.0666168562,-0.5786004685, 2.3397036871\H,3.241242516,-0.4947134271,-1.5491297484\H,7.2444447664, -0.0399925234,1.3406994193\H,5.4384210383,0.0476343077,-2.5652141154\\ Version=ES64L-G16RevA.03\HF=-1795.2859952\RMSD=3.655e-09\RMSF=2.263e-0 6\Dipole=-2.0571107,-1.0842065,1.8849698\Quadrupole=-38.504443,11.3862 124,27.1182306,-0.186158,19.8389834,-3.4398658\PG=C01 [X(C22H17F2N5O1S 1)]\\@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 10 hours 32 minutes 40.1 seconds. Elapsed time: 0 days 2 hours 38 minutes 24.9 seconds. File lengths (MBytes): RWF= 395 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 13 09:58:41 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-56809.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7555756292,-1.464854217,2.5903278099 F,0,-3.5587488179,-1.029026853,1.7269954432 F,0,-6.9521189032,-0.9922115548,-1.5066339354 O,0,-0.8091991061,0.3880784711,-1.2049714227 N,0,-2.2462231455,1.9975289101,0.8584250535 N,0,1.5983362613,-1.026740802,0.1982973721 N,0,-2.0248484618,2.7870568773,-0.2277222426 N,0,-3.9260474382,3.4133712497,0.8423570932 N,0,8.787179276,0.6046175005,-1.7292201605 C,0,-1.5223111582,-0.1492980443,-0.1121196964 C,0,-0.843690479,-1.5057439303,0.2461287102 C,0,-1.418485664,0.8297178343,1.0798669921 C,0,-2.9864945126,-0.3882985445,-0.4842796688 C,0,-0.7583057095,-2.4137649707,-0.9758793421 C,0,0.514418302,-1.3152291483,0.856703509 C,0,-3.9389064398,-0.8153463788,0.4410999715 C,0,-3.4422956544,-0.1746425267,-1.786977829 C,0,2.6862557724,-0.8986092596,1.0337096198 C,0,-5.2726998481,-1.0251035203,0.1327167337 C,0,-4.7702234412,-0.3731248604,-2.1504150202 C,0,-3.3862975692,2.37669044,1.4656435184 C,0,2.4122907625,-1.099337536,2.3678215441 C,0,-5.6642768301,-0.7962036597,-1.1785326987 C,0,3.9941879087,-0.5765214628,0.4602289091 C,0,-3.0613139391,3.6161281777,-0.1814333547 C,0,5.1373849242,-0.4432889804,1.2648128078 C,0,4.1229712312,-0.3942025968,-0.9257109455 C,0,6.3677631483,-0.1401110799,0.7096153391 C,0,5.3492349762,-0.0908877504,-1.4928232799 C,0,6.4849643944,0.0388341483,-0.6786333276 C,0,7.7490416515,0.3497529306,-1.2554517049 H,0,-1.4851533397,-1.9737520322,1.0017590162 H,0,-0.3769439431,1.1481042298,1.1815837679 H,0,-1.7404521411,0.3725406444,2.0164462225 H,0,-0.1136224409,-1.9674055654,-1.7342868375 H,0,-1.7488155919,-2.5723976071,-1.4099679352 H,0,-0.3445139815,-3.3862525069,-0.7003145534 H,0,-1.0611727342,1.3264280652,-1.2728897789 H,0,-2.7205200365,0.1514388124,-2.5282663959 H,0,-5.9762644204,-1.3519198323,0.8880650294 H,0,-5.1126990957,-0.2051216327,-3.1647312914 H,0,-3.7667865646,1.8783298667,2.3467944812 H,0,3.0855228287,-1.0623493761,3.212431367 H,0,-3.1848228362,4.3996191825,-0.9158501321 H,0,5.0666168562,-0.5786004685,2.3397036871 H,0,3.241242516,-0.4947134271,-1.5491297484 H,0,7.2444447664,-0.0399925234,1.3406994193 H,0,5.4384210383,0.0476343077,-2.5652141154 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7567 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7111 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3578 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3434 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4113 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.974 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3609 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4484 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3462 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.3006 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3776 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3281 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3246 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3554 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1692 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5585 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.546 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5295 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5248 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5012 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0961 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0939 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0908 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3949 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3966 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0909 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.093 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0922 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.385 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.391 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0848 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3767 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.464 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3875 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0828 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3867 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0837 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0815 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0807 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4043 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4038 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.081 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3835 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0857 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3847 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0845 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4046 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0848 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4034 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.085 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4238 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.2203 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 106.8658 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 119.7888 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.5332 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 129.9482 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 111.8251 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 101.97 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.2711 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 106.822 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.7837 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.781 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1631 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.6801 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.5389 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.0057 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 112.1466 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 105.9776 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.5405 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.3282 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.6521 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 110.7516 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.8856 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.4881 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.6607 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 112.1339 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 108.8564 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.6855 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 121.0297 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.2827 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.2789 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7294 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.4409 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.5918 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.4112 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.3188 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.8324 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.9821 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.1845 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.0301 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.1723 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.7936 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.2394 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.7905 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.9691 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.642 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.2374 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.1203 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.2093 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0753 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7152 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4195 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.6101 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 119.9704 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.6881 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.3901 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.9193 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.478 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.5861 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.9324 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5097 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.435 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.0552 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.5828 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.8195 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.5977 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 115.5222 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.1959 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.2799 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9879 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.1567 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.8554 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9336 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.7439 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.3225 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9174 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.3626 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.72 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.9545 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.3696 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.6759 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.6089 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1516 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.2394 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 180.0017 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.0289 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.4479 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -179.2179 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3769 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) -179.7509 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -164.6284 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -45.7345 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 75.9628 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 172.1066 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.9449 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -59.404 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 60.0187 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 177.7887 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 109.7083 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -130.8691 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -13.099 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.338 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.1959 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -171.3212 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 9.2127 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.3816 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.2679 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.0819 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) 179.9047 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.2856 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.2122 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 1.07 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.4939 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4773 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) -179.9634 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -53.9494 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 70.2493 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -172.5518 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.9429 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -47.7441 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 69.4548 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 66.1688 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -169.6325 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -52.4336 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 73.549 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -46.0088 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -166.3824 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -169.6737 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 70.7686 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -49.605 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -48.2958 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -167.8535 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 71.7729 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -174.8433 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 4.6115 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 67.481 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -113.0642 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -54.1823 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 125.2724 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.0745 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.141 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.1209 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.0322 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 178.7522 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.7724 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -179.3647 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.4198 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.5601 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 102.1187 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -77.5073 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -133.4242 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 46.9499 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -14.0739 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 166.3001 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.0424 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.2851 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.4365 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1938 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.4457 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.9171 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.0425 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.5948 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.4753 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.3905 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.2197 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.6461 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.0705 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9394 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.7 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.3099 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.2566 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) 179.5638 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.5519 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.2447 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -179.5696 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 0.4136 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 0.2309 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -179.7859 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) 179.9677 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) -0.0938 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.1674 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.7711 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.8937 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0443 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.0966 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.9655 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) 179.9248 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) -0.039 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) -0.0586 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) 179.9777 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) -179.9061 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) 0.1295 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) 0.0776 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.8869 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.0034 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9719 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.9607 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.0077 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) -0.0343 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) 179.9695 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9296 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0666 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) 0.0478 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9417 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) -179.9835 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) 0.0269 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) -0.0291 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9604 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9672 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0433 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 0.755576 -1.464854 2.590328 2 9 0 -3.558749 -1.029027 1.726995 3 9 0 -6.952119 -0.992212 -1.506634 4 8 0 -0.809199 0.388078 -1.204971 5 7 0 -2.246223 1.997529 0.858425 6 7 0 1.598336 -1.026741 0.198297 7 7 0 -2.024848 2.787057 -0.227722 8 7 0 -3.926047 3.413371 0.842357 9 7 0 8.787179 0.604618 -1.729220 10 6 0 -1.522311 -0.149298 -0.112120 11 6 0 -0.843690 -1.505744 0.246129 12 6 0 -1.418486 0.829718 1.079867 13 6 0 -2.986495 -0.388299 -0.484280 14 6 0 -0.758306 -2.413765 -0.975879 15 6 0 0.514418 -1.315229 0.856704 16 6 0 -3.938906 -0.815346 0.441100 17 6 0 -3.442296 -0.174643 -1.786978 18 6 0 2.686256 -0.898609 1.033710 19 6 0 -5.272700 -1.025104 0.132717 20 6 0 -4.770223 -0.373125 -2.150415 21 6 0 -3.386298 2.376690 1.465644 22 6 0 2.412291 -1.099338 2.367822 23 6 0 -5.664277 -0.796204 -1.178533 24 6 0 3.994188 -0.576521 0.460229 25 6 0 -3.061314 3.616128 -0.181433 26 6 0 5.137385 -0.443289 1.264813 27 6 0 4.122971 -0.394203 -0.925711 28 6 0 6.367763 -0.140111 0.709615 29 6 0 5.349235 -0.090888 -1.492823 30 6 0 6.484964 0.038834 -0.678633 31 6 0 7.749042 0.349753 -1.255452 32 1 0 -1.485153 -1.973752 1.001759 33 1 0 -0.376944 1.148104 1.181584 34 1 0 -1.740452 0.372541 2.016446 35 1 0 -0.113622 -1.967406 -1.734287 36 1 0 -1.748816 -2.572398 -1.409968 37 1 0 -0.344514 -3.386253 -0.700315 38 1 0 -1.061173 1.326428 -1.272890 39 1 0 -2.720520 0.151439 -2.528266 40 1 0 -5.976264 -1.351920 0.888065 41 1 0 -5.112699 -0.205122 -3.164731 42 1 0 -3.766787 1.878330 2.346794 43 1 0 3.085523 -1.062349 3.212431 44 1 0 -3.184823 4.399619 -0.915850 45 1 0 5.066617 -0.578600 2.339704 46 1 0 3.241243 -0.494713 -1.549130 47 1 0 7.244445 -0.039993 1.340699 48 1 0 5.438421 0.047634 -2.565214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421389 0.000000 3 F 8.741684 4.687502 0.000000 4 O 4.504018 4.262000 6.303306 0.000000 5 N 4.898814 3.411331 6.056196 2.985460 0.000000 6 N 2.573713 5.378889 8.718845 3.125237 4.935850 7 N 5.809554 4.553709 6.340069 2.861454 1.360910 8 N 6.983558 4.544491 5.838153 4.801947 2.196970 9 N 9.351356 12.924247 15.821660 9.613127 11.418059 10 C 3.771297 2.881553 5.669037 1.411250 2.464725 11 C 2.838062 3.129180 6.375640 2.386094 3.822947 12 C 3.503298 2.907651 6.374207 2.405569 1.448437 13 C 4.961378 2.372287 4.139577 2.421316 2.836024 14 C 3.988747 4.131043 6.376977 2.811654 5.003807 15 C 1.756701 4.174926 7.838296 2.983911 4.312251 16 C 5.203768 1.357831 3.592269 3.735351 3.309321 17 C 6.200611 3.618224 3.614674 2.754738 3.625889 18 C 2.543859 6.284722 9.967967 4.345741 5.722560 19 C 6.524825 2.340805 2.347126 4.869223 4.338493 20 C 7.362131 4.114874 2.357624 4.142826 4.587341 21 C 5.759991 3.420081 5.735766 4.210487 1.346197 22 C 1.711086 6.005740 10.134843 5.035400 5.794015 23 C 7.474350 3.595768 1.343357 4.997500 4.861813 24 C 3.976816 7.671787 11.129375 5.174541 6.762176 25 C 6.933086 5.046485 6.175056 4.066935 2.089388 26 C 4.690505 8.728084 12.415246 6.492524 7.787195 27 C 4.984795 8.151606 11.106426 5.001625 7.033503 28 C 6.065367 10.018027 13.529859 7.446705 8.876509 29 C 6.297747 9.518378 12.334338 6.183735 8.220756 30 C 6.765581 10.382849 13.501994 7.321463 9.079244 31 C 8.184827 11.775489 14.764419 8.558475 10.348380 32 H 2.793456 2.391291 6.094520 3.302244 4.046090 33 H 3.177218 3.893746 7.418921 2.541678 2.078499 34 H 3.152065 2.313952 6.437089 3.353357 2.058496 35 H 4.439635 4.972919 6.911430 2.512430 5.195272 36 H 4.847782 3.936800 5.438814 3.112767 5.126134 37 H 3.966144 4.666867 7.074039 3.836168 5.918722 38 H 5.100616 4.559097 6.335138 0.973963 2.529273 39 H 6.394971 4.494817 4.500900 2.336719 3.886217 40 H 6.944647 2.579234 2.610798 5.840116 5.013272 41 H 8.315304 5.198324 2.598512 4.765780 5.408710 42 H 5.629205 2.979959 5.765003 4.856255 2.131095 43 H 2.444929 6.808375 11.091832 6.065150 6.582683 44 H 7.887463 6.049351 6.604043 4.671150 3.130345 45 H 4.408326 8.658824 12.625981 6.929964 7.893558 46 H 4.924918 7.566926 10.205583 4.159789 6.489982 47 H 6.759972 10.855248 14.510563 8.457237 9.718892 48 H 7.127151 10.026531 12.479077 6.403040 8.635806 6 7 8 9 10 6 N 0.000000 7 N 5.277690 0.000000 8 N 7.116757 2.269779 0.000000 9 N 7.619457 11.131823 13.271332 0.000000 10 C 3.256487 2.981290 4.402452 10.462743 0.000000 11 C 2.489021 4.477478 5.835590 10.055311 1.558465 12 C 3.650318 2.430770 3.608260 10.587598 1.545990 13 C 4.679123 3.327682 4.134661 11.880873 1.529528 14 C 2.975952 5.404851 6.877215 10.039643 2.541180 15 C 1.300616 4.944958 6.486725 8.877578 2.538953 16 C 5.546593 4.133794 4.247732 12.987680 2.567023 17 C 5.484101 3.634845 4.474512 12.254413 2.547966 18 C 1.377643 6.113088 7.896350 6.864018 4.425656 19 C 6.871349 5.021058 4.692240 14.275959 3.859067 20 C 6.819253 4.606580 4.899681 13.599138 3.841052 21 C 6.167340 2.211206 1.324584 12.709875 3.513460 22 C 2.318324 6.444309 7.928815 7.767137 4.746975 23 C 7.395563 5.195116 4.982565 14.529630 4.325691 24 C 2.451818 6.929339 8.876677 5.400143 5.562541 25 C 6.588837 1.328067 1.355368 12.322809 4.068386 26 C 3.742023 7.997524 9.858910 4.835632 6.806903 27 C 2.835010 6.957247 9.078017 4.837159 5.708863 28 C 4.878011 8.937720 10.890702 3.515126 7.932755 29 C 4.219591 8.016243 10.186450 3.515547 7.009130 30 C 5.077755 8.953936 11.049438 2.593075 8.029495 31 C 6.468330 10.125493 12.251296 1.169249 9.354905 32 H 3.324197 4.946534 5.916458 10.937415 2.137929 33 H 3.098150 2.718069 4.224056 9.630644 2.160738 34 H 4.051069 3.308634 3.924533 11.176533 2.202429 35 H 2.747824 5.341108 7.080003 9.264966 2.814488 36 H 4.022312 5.495239 6.755941 11.009202 2.758102 37 H 3.185823 6.415342 7.838501 10.018658 3.494432 38 H 3.843798 2.038255 4.127603 9.885307 1.933340 39 H 5.241639 3.566924 4.842995 11.544305 2.713653 40 H 7.612890 5.830077 5.187820 15.120764 4.720632 41 H 7.551359 5.207108 5.527964 13.997249 4.713007 42 H 6.468386 3.238560 2.155237 13.260403 3.898103 43 H 3.361249 7.264192 8.649361 7.727068 5.754862 44 H 7.318833 2.102241 2.147881 12.585406 4.909437 45 H 4.100661 8.258826 9.952180 5.639036 7.043416 46 H 2.456765 6.344119 8.506608 5.656711 4.987560 47 H 5.844424 9.816922 11.702733 3.495706 8.886993 48 H 4.851549 8.286658 10.518222 3.496183 7.382970 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527602 0.000000 14 C 1.524827 3.896423 3.051067 0.000000 15 C 1.501185 2.895983 3.861842 2.486959 0.000000 16 C 3.177267 3.076813 1.394914 3.831317 4.500523 17 C 3.557823 3.650116 1.396577 3.588224 4.893422 18 C 3.667345 4.454004 5.894472 4.266046 2.218509 19 C 4.456456 4.380916 2.452130 4.851507 5.839441 20 C 4.737500 4.807879 2.440886 4.651799 6.152866 21 C 4.798475 2.532633 3.406935 5.984634 5.405244 22 C 3.907449 4.478273 6.147108 4.791736 2.435571 23 C 5.076530 5.076488 2.796228 5.169732 6.525937 24 C 4.930959 5.626588 7.046804 5.293776 3.579340 25 C 5.597699 3.471865 4.016559 6.503430 6.179148 26 C 6.159528 6.680882 8.310221 6.607772 4.722145 27 C 5.222687 6.018976 7.123159 5.282804 4.128795 28 C 7.354239 7.855146 9.433404 7.667545 5.971950 29 C 6.586205 7.298513 8.401785 6.554773 5.513143 30 C 7.546528 8.135253 9.483077 7.653010 6.311748 31 C 8.918108 9.472467 10.788474 8.949310 7.718364 32 H 1.096122 2.805350 2.641212 2.152434 2.110209 33 H 2.852339 1.093858 3.456210 4.181746 2.639713 34 H 2.732427 1.090804 2.895709 4.205012 3.045983 35 H 2.160596 4.176844 3.508488 1.090887 2.744631 36 H 2.167869 4.228804 2.675638 1.093027 3.441003 37 H 2.163618 4.700731 4.001807 1.092196 2.729690 38 H 3.221167 2.431020 2.696119 3.764172 3.741124 39 H 3.737113 3.895380 2.130714 3.583359 4.906522 40 H 5.174849 5.056647 3.427918 5.641710 6.490862 41 H 5.616940 5.721426 3.426240 5.350693 7.004907 42 H 4.940571 2.866916 3.709642 6.205900 5.545079 43 H 4.943103 5.330464 7.140687 5.843226 3.496281 44 H 6.457895 4.455001 4.811418 7.232827 7.034616 45 H 6.338327 6.754784 8.536024 6.949147 4.844009 46 H 4.575130 5.511697 6.319014 4.473004 3.727848 47 H 8.292433 8.710384 10.398268 8.662872 6.866858 48 H 7.055605 7.804834 8.689046 6.854480 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.652134 6.785245 0.000000 19 C 1.384956 2.785479 8.010790 0.000000 20 C 2.757281 1.390997 8.124892 2.426984 0.000000 21 C 3.397671 4.134245 6.913035 4.111862 4.748959 22 C 6.643088 7.238342 1.376664 8.003767 8.516476 23 C 2.366533 2.386157 8.639207 1.387481 1.386680 24 C 7.936711 7.778993 1.464004 9.283518 9.147226 25 C 4.560228 4.134352 7.409047 5.150723 4.765648 26 C 9.121184 9.110242 2.503749 10.487612 10.479953 27 C 8.187760 7.617299 2.481513 9.476125 8.977152 28 C 10.332254 10.122817 3.772778 11.688302 11.501687 29 C 9.514960 8.796849 3.758622 10.786132 10.144729 30 C 10.518579 9.991221 4.270961 11.833551 11.358482 31 C 11.867766 11.216218 5.694776 13.167498 12.572013 32 H 2.770766 3.852824 4.307854 4.000085 4.825960 33 H 4.134130 4.467482 3.687017 5.458148 5.719900 34 H 2.953979 4.202584 4.709282 4.240120 5.205599 35 H 4.548884 3.781116 4.079638 5.566841 4.939517 36 H 3.363061 2.959601 5.333197 4.146294 3.809720 37 H 4.564213 4.592551 4.287280 5.527747 5.546948 38 H 3.975715 2.861336 4.930965 5.024181 4.173199 39 H 3.352055 1.084803 6.559230 3.870233 2.149238 40 H 2.153722 3.868182 8.675596 1.082757 3.412468 41 H 3.840857 2.165498 8.884342 3.401637 1.083675 42 H 3.304117 4.626885 7.146841 3.949663 5.128433 43 H 7.555388 8.270099 2.221048 8.907632 9.536661 44 H 5.441123 4.663585 8.145034 5.906466 5.178487 45 H 9.206530 9.465425 2.733888 10.581665 10.815120 46 H 7.457772 6.695424 2.672490 8.694661 8.034918 47 H 11.246235 11.135839 4.648500 12.613825 12.516034 48 H 9.885187 8.917521 4.628395 11.097644 10.225728 21 22 23 24 25 21 C 0.000000 22 C 6.820581 0.000000 23 C 4.716791 8.826067 0.000000 24 C 8.012733 2.532715 9.798966 0.000000 25 C 2.086788 7.661244 5.219032 8.232263 0.000000 26 C 8.980300 3.012170 11.080180 1.404281 9.262244 27 C 8.353774 3.777698 9.798763 1.403800 8.261395 28 C 10.101860 4.394943 12.196948 2.426212 10.188758 29 C 9.547303 4.954512 11.040548 2.426192 9.284344 30 C 10.368477 5.211813 12.188160 2.807069 10.206648 31 C 11.640817 6.611269 13.462401 4.230895 11.344008 32 H 4.770313 4.221469 4.858535 5.680554 5.927140 33 H 3.262870 3.773325 6.107894 4.754101 3.892917 34 H 2.651190 4.419860 5.193289 6.017361 4.134756 35 H 6.310398 4.895005 5.700030 4.860511 6.502006 36 H 5.953483 5.810026 4.305725 6.361073 6.444362 37 H 6.866974 4.716292 5.936070 5.297715 7.528850 38 H 3.742836 5.586060 5.069816 5.672882 3.230258 39 H 4.620208 7.202907 3.374242 7.385684 4.198552 40 H 4.576468 8.521815 2.162633 10.009706 5.858521 41 H 5.575535 9.382656 2.144435 9.808856 5.264048 42 H 1.081463 6.859150 4.814720 8.355726 3.147947 43 H 7.534104 1.080729 9.793385 2.938762 8.437421 44 H 3.131189 8.505804 5.763095 8.842724 1.080963 45 H 8.997193 2.705070 11.295017 2.163916 9.487631 46 H 7.826756 4.049103 8.918325 2.147357 7.647995 47 H 10.902690 5.052416 13.173970 3.409877 11.040506 48 H 9.977373 5.899818 11.220733 3.410086 9.521662 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413586 2.414038 1.404632 1.403429 0.000000 31 C 3.715023 3.716260 2.451405 2.451445 1.423826 32 H 6.802171 6.136870 8.069441 7.515117 8.390292 33 H 5.739972 5.202753 6.882828 6.440239 7.195601 34 H 6.966719 6.604840 8.228838 7.924229 8.662118 35 H 6.236234 4.591023 7.163799 5.781214 6.977159 36 H 7.688128 6.281474 8.734272 7.519779 8.668824 37 H 6.524874 5.381597 7.588149 6.626181 7.640253 38 H 6.927767 5.473249 7.827525 6.568903 7.678231 39 H 8.745732 7.049772 9.652242 8.139522 9.390142 40 H 11.157094 10.305414 12.404650 11.641553 12.636098 41 H 11.168787 9.505081 12.116757 10.595300 11.863642 42 H 9.265251 8.838664 10.462483 10.085749 10.845983 43 H 2.895961 4.318210 4.229387 5.311078 5.282915 44 H 9.872598 8.739833 10.700616 9.660626 10.610255 45 H 1.085683 3.404027 2.131301 3.873758 3.391651 46 H 3.393563 1.084527 3.873345 2.147063 3.400613 47 H 2.146650 3.873716 1.084832 3.409290 2.158872 48 H 3.873078 2.147929 3.409316 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785910 0.000000 33 H 8.521042 3.317597 0.000000 34 H 10.037745 2.569019 1.776977 0.000000 35 H 8.210968 3.060569 4.275283 4.710618 0.000000 36 H 9.938417 2.498864 4.737120 4.518080 1.773430 37 H 8.931492 2.488628 4.909479 4.843342 1.770745 38 H 8.864202 4.030506 2.554292 3.491569 3.458335 39 H 10.548512 4.301586 4.499853 4.654442 3.451930 40 H 13.995513 4.535381 6.139109 4.710532 6.451831 41 H 13.014515 5.800585 6.568794 6.208892 5.490226 42 H 12.162525 4.674773 3.658139 2.546088 6.692572 43 H 6.610932 5.158373 4.582480 5.174874 5.960174 44 H 11.664739 6.869204 4.780770 5.186707 7.116257 45 H 4.580653 6.830976 5.827101 6.880796 6.735062 46 H 4.595609 5.570764 4.821506 6.187305 3.668545 47 H 2.673298 8.947636 7.715080 9.019711 8.204366 48 H 2.673148 8.046439 7.004855 8.522523 5.964563 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961374 4.801125 0.000000 39 H 3.100659 4.637033 2.389561 0.000000 40 H 4.964055 6.195004 6.000117 4.952906 0.000000 41 H 4.472013 6.239273 4.726476 2.500949 4.299541 42 H 6.163963 6.979445 4.552698 5.276651 4.176625 43 H 6.856942 5.698707 6.558921 8.254637 9.359622 44 H 7.135495 8.290573 3.752582 4.567549 6.642775 45 H 8.030279 6.812118 7.364087 9.212469 11.164699 46 H 5.407108 4.683923 4.680133 6.076087 9.572730 47 H 9.739506 8.541399 8.813696 10.691401 13.293351 48 H 7.736636 6.979382 6.749084 8.159685 12.007453 41 42 43 44 45 41 H 0.000000 42 H 6.043936 0.000000 43 H 10.421799 7.506735 0.000000 44 H 5.475200 4.164184 9.284021 0.000000 45 H 11.578288 9.168728 2.218198 10.171900 0.000000 46 H 8.513658 8.361939 4.797804 8.102460 4.296749 47 H 13.153904 11.222273 4.673888 11.557326 2.455818 48 H 10.571161 10.593164 6.336354 9.799006 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480758 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935729 0.0606676 0.0594685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6126826169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-56809.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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1857. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1658 1504. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1857. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1357 387. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 1 cycles NFock= 1 Conv=0.72D-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 0.13613267D+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= 4.7113, EpsInf= 2.0906) 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= 4.7113, EpsInf= 2.0906) 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= 7.70D+02 1.54D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 1.91D+02 3.06D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 2.32D+00 1.84D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 1.80D-02 1.00D-02. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 4.61D-05 4.33D-04. 118 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 4.66D-08 1.91D-05. 30 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 4.07D-11 4.69D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 3.50D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 871 with 147 vectors. Isotropic polarizability for W= 0.000000 360.99 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 -- -88.58581 -24.54890 -24.53849 -18.99421 -14.29269 Alpha occ. eigenvalues -- -14.23055 -14.20170 -14.19510 -14.19398 -10.16631 Alpha occ. eigenvalues -- -10.16291 -10.15400 -10.13911 -10.13909 -10.12458 Alpha occ. eigenvalues -- -10.12089 -10.11585 -10.11260 -10.10956 -10.10534 Alpha occ. eigenvalues -- -10.09983 -10.09840 -10.09271 -10.09152 -10.08763 Alpha occ. eigenvalues -- -10.08611 -10.08571 -10.08447 -10.08111 -10.07901 Alpha occ. eigenvalues -- -10.06039 -7.93989 -5.85126 -5.84722 -5.84334 Alpha occ. eigenvalues -- -1.21977 -1.21289 -1.05776 -1.01429 -0.94292 Alpha occ. eigenvalues -- -0.88579 -0.87005 -0.84708 -0.84306 -0.82246 Alpha occ. eigenvalues -- -0.79571 -0.77803 -0.76792 -0.74220 -0.73452 Alpha occ. 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-0.000053 20 C 0.000002 -0.000058 -0.025156 0.003986 0.372928 0.000007 21 C 0.000000 0.000853 -0.000004 -0.000001 -0.000000 0.391449 22 C -0.000034 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.001959 -0.025370 -0.033108 0.000003 24 C -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000253 0.000024 -0.000000 0.000001 0.005911 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 32 H -0.004524 -0.000186 -0.000016 0.000004 0.000000 -0.000006 33 H 0.000001 0.000150 -0.000017 -0.000000 -0.000000 -0.000080 34 H -0.000008 0.000131 -0.000031 -0.000002 -0.000000 0.000637 35 H -0.027289 -0.000154 0.000031 -0.000000 -0.000000 0.000000 36 H -0.027032 -0.000042 -0.000061 -0.000001 -0.000003 -0.000000 37 H 0.557024 0.000003 0.000007 0.000000 0.000000 0.000000 38 H 0.000003 0.345059 -0.001004 0.000000 0.000002 -0.000016 39 H 0.000007 -0.001004 0.519063 0.000013 -0.003809 0.000000 40 H 0.000000 0.000000 0.000013 0.489607 -0.000119 0.000015 41 H 0.000000 0.000002 -0.003809 -0.000119 0.507617 -0.000000 42 H 0.000000 -0.000016 0.000000 0.000015 -0.000000 0.465324 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000001 -0.000002 -0.000000 -0.000000 -0.000092 45 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.030514 -0.000000 -0.000022 0.000086 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000003 0.000000 0.000081 -0.000000 -0.000000 5 N 0.000000 0.004611 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003657 0.000000 -0.000012 0.014406 0.000001 -0.000004 7 N 0.000000 -0.046210 -0.000000 0.000000 -0.000000 -0.000000 8 N 0.000000 -0.038742 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000728 0.000713 10 C 0.000000 0.000004 0.000000 0.000001 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000042 0.000000 0.000000 12 C 0.000001 -0.000130 0.000000 0.000000 -0.000000 0.000000 13 C -0.000000 0.000006 0.000000 0.000000 0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000018 -0.000000 -0.000000 15 C 0.002850 -0.000000 -0.000001 -0.000322 -0.000000 -0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000010 -0.000000 0.000000 -0.000000 0.000000 18 C -0.006820 0.000000 -0.008552 -0.008725 -0.000146 -0.000130 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 0.006218 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.364569 -0.000000 0.003786 0.000554 0.000002 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.004250 0.000000 -0.034545 -0.036288 0.001464 0.001562 25 C 0.000000 0.404569 0.000000 -0.000000 0.000000 0.000000 26 C 0.001664 -0.000000 0.371093 0.003731 -0.025389 0.000455 27 C -0.000191 -0.000000 0.004010 0.375358 0.000515 -0.025314 28 C 0.000080 -0.000000 -0.028833 0.000486 0.375611 0.003362 29 C 0.000001 -0.000000 0.000549 -0.031801 0.003268 0.376289 30 C -0.000001 0.000000 0.002486 0.002534 -0.036092 -0.036886 31 C 0.000000 0.000000 -0.000175 -0.000152 -0.003463 -0.003677 32 H -0.000003 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000004 -0.000000 0.000002 0.000000 -0.000000 34 H 0.000000 0.000006 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000163 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 -0.000092 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.467015 -0.000000 0.000471 -0.000006 0.000001 0.000000 44 H -0.000000 0.489783 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000471 -0.000000 0.543730 -0.000147 -0.003906 0.000017 46 H -0.000006 -0.000000 -0.000147 0.512332 0.000016 -0.003630 47 H 0.000001 -0.000000 -0.003906 0.000016 0.507516 -0.000141 48 H 0.000000 0.000000 0.000017 -0.003630 -0.000141 0.507428 Mulliken charges: 1 1 S 0.285564 2 F -0.334267 3 F -0.327827 4 O -0.614136 5 N -0.264760 6 N -0.479827 7 N -0.336646 8 N -0.511457 9 N -0.521748 10 C 0.294462 11 C -0.122483 12 C -0.107124 13 C -0.021908 14 C -0.378415 15 C 0.062204 16 C 0.382072 17 C -0.154132 18 C 0.291634 19 C -0.283270 20 C -0.217346 21 C 0.251591 22 C -0.407735 23 C 0.425378 24 C 0.066831 25 C 0.207856 26 C -0.162032 27 C -0.153838 28 C -0.138036 29 C -0.132441 30 C 0.059345 31 C 0.268163 32 H 0.139765 33 H 0.181026 34 H 0.164607 35 H 0.159214 36 H 0.131889 37 H 0.141662 38 H 0.358741 39 H 0.163114 40 H 0.194384 41 H 0.176778 42 H 0.200302 43 H 0.201512 44 H 0.179973 45 H 0.150050 46 H 0.171344 47 H 0.180014 48 H 0.179953 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.285564 2 F -0.334267 3 F -0.327827 4 O -0.255395 5 N -0.264760 6 N -0.479827 7 N -0.336646 8 N -0.511457 9 N -0.521748 10 C 0.294462 11 C 0.017282 12 C 0.238509 13 C -0.021908 14 C 0.054350 15 C 0.062204 16 C 0.382072 17 C 0.008982 18 C 0.291634 19 C -0.088885 20 C -0.040568 21 C 0.451893 22 C -0.206222 23 C 0.425378 24 C 0.066831 25 C 0.387829 26 C -0.011982 27 C 0.017505 28 C 0.041978 29 C 0.047512 30 C 0.059345 31 C 0.268163 APT charges: 1 1 S -0.217639 2 F -0.633518 3 F -0.704615 4 O -0.836654 5 N -0.300846 6 N -0.625153 7 N -0.398166 8 N -0.588955 9 N -0.606391 10 C 0.671634 11 C 0.074727 12 C 0.303540 13 C -0.245714 14 C 0.010424 15 C 0.470856 16 C 0.707316 17 C 0.056379 18 C 0.119045 19 C -0.258528 20 C -0.193369 21 C 0.385626 22 C -0.034935 23 C 0.852365 24 C 0.399739 25 C 0.319188 26 C -0.207144 27 C -0.227812 28 C 0.108689 29 C 0.138949 30 C -0.201282 31 C 0.526687 32 H -0.017873 33 H -0.028577 34 H 0.039524 35 H 0.034257 36 H -0.016481 37 H -0.022359 38 H 0.449295 39 H 0.097701 40 H 0.086016 41 H 0.053449 42 H 0.095275 43 H 0.103926 44 H 0.056836 45 H 0.038174 46 H 0.086296 47 H 0.040527 48 H 0.039572 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.217639 2 F -0.633518 3 F -0.704615 4 O -0.387359 5 N -0.300846 6 N -0.625153 7 N -0.398166 8 N -0.588955 9 N -0.606391 10 C 0.671634 11 C 0.056853 12 C 0.314486 13 C -0.245714 14 C 0.005842 15 C 0.470856 16 C 0.707316 17 C 0.154080 18 C 0.119045 19 C -0.172513 20 C -0.139920 21 C 0.480901 22 C 0.068990 23 C 0.852365 24 C 0.399739 25 C 0.376024 26 C -0.168970 27 C -0.141516 28 C 0.149216 29 C 0.178521 30 C -0.201282 31 C 0.526687 Electronic spatial extent (au): = 17549.4078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2287 Y= -2.7558 Z= 4.7911 Tot= 7.6084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -255.2701 YY= -188.1654 ZZ= -167.0054 XY= -0.2503 XZ= 26.6843 YZ= -4.6267 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7898 YY= 15.3149 ZZ= 36.4749 XY= -0.2503 XZ= 26.6843 YZ= -4.6267 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -649.0355 YYY= 25.3426 ZZZ= -39.9828 XYY= 9.5430 XXY= -105.6918 XXZ= 222.8325 XZZ= -27.6146 YZZ= 15.3550 YYZ= -38.4940 XYZ= 30.9595 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26651.1565 YYYY= -2553.4456 ZZZZ= -2005.9763 XXXY= -62.1047 XXXZ= 1869.8205 YYYX= 527.0401 YYYZ= -30.6848 ZZZX= 107.9565 ZZZY= 60.8866 XXYY= -3825.1420 XXZZ= -3517.0900 YYZZ= -786.3385 XXYZ= 20.8658 YYXZ= 71.8644 ZZXY= 53.3643 N-N= 3.102612682617D+03 E-N=-1.040756043180D+04 KE= 1.783678540161D+03 Exact polarizability: 512.368 38.742 211.371 -43.157 -44.160 359.221 Approx polarizability: 714.550 66.754 289.142 -88.846 -84.587 596.060 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 --- -2.4167 0.0008 0.0016 0.0022 3.0753 4.7855 Low frequencies --- 11.4352 20.1161 22.4892 Diagonal vibrational polarizability: 60.4360086 181.2469848 70.4144310 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 -- 11.3783 19.9797 22.3921 Red. masses -- 9.3157 4.4164 6.0738 Frc consts -- 0.0007 0.0010 0.0018 IR Inten -- 0.5296 0.2035 0.3252 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.17 0.03 -0.02 -0.01 -0.06 0.02 -0.04 0.07 2 9 -0.05 -0.06 -0.04 0.05 -0.04 -0.00 -0.08 0.00 -0.02 3 9 0.07 -0.10 -0.17 -0.04 0.02 0.09 0.05 0.08 -0.15 4 8 0.01 0.13 0.10 -0.03 0.02 -0.05 0.06 -0.05 0.09 5 7 -0.12 0.00 0.11 0.00 -0.01 -0.01 0.03 -0.02 0.04 6 7 0.03 0.05 0.01 0.01 0.01 -0.04 -0.02 -0.05 0.05 7 7 -0.12 0.04 0.14 -0.02 0.00 -0.00 0.09 -0.02 0.06 8 7 -0.18 -0.06 0.11 -0.01 -0.02 0.04 0.06 0.02 -0.01 9 7 0.07 -0.25 -0.10 0.06 -0.05 0.08 -0.12 0.11 -0.13 10 6 -0.01 0.06 0.05 -0.01 0.00 -0.04 0.01 -0.04 0.06 11 6 0.02 0.07 0.03 0.01 0.00 -0.07 -0.02 -0.05 0.09 12 6 -0.08 0.03 0.09 0.01 -0.01 -0.03 -0.01 -0.04 0.07 13 6 0.01 0.02 -0.00 -0.01 0.00 -0.01 0.02 -0.01 0.01 14 6 0.05 0.10 0.01 0.02 0.03 -0.09 -0.04 -0.07 0.10 15 6 0.02 0.10 0.03 0.00 -0.00 -0.06 -0.01 -0.05 0.07 16 6 -0.01 -0.04 -0.05 0.01 -0.02 0.01 -0.02 0.01 -0.03 17 6 0.05 0.05 -0.01 -0.05 0.03 0.01 0.08 0.00 -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 -0.11 0.00 -0.01 0.04 -0.01 0.04 -0.09 20 6 0.07 0.01 -0.07 -0.06 0.03 0.04 0.09 0.03 -0.06 21 6 -0.15 -0.06 0.09 0.01 -0.02 0.02 0.01 0.00 0.00 22 6 0.03 0.14 0.01 -0.02 0.01 -0.03 0.01 -0.03 0.04 23 6 0.05 -0.06 -0.11 -0.03 0.01 0.06 0.04 0.05 -0.10 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 0.14 -0.02 -0.00 0.02 0.11 0.01 0.03 26 6 0.04 0.01 -0.03 -0.05 0.22 0.04 -0.04 0.17 -0.01 27 6 0.04 -0.06 -0.03 0.07 -0.19 -0.03 -0.04 -0.16 -0.02 28 6 0.05 -0.05 -0.05 -0.04 0.21 0.06 -0.06 0.20 -0.04 29 6 0.04 -0.13 -0.05 0.09 -0.21 -0.00 -0.06 -0.14 -0.05 30 6 0.05 -0.12 -0.06 0.03 -0.01 0.04 -0.07 0.04 -0.06 31 6 0.06 -0.20 -0.08 0.05 -0.03 0.06 -0.10 0.08 -0.10 32 1 0.04 0.04 0.02 0.01 -0.02 -0.08 -0.03 -0.02 0.10 33 1 -0.10 0.06 0.13 0.02 -0.00 -0.05 -0.01 -0.06 0.11 34 1 -0.10 -0.02 0.07 0.04 -0.02 -0.03 -0.05 -0.04 0.06 35 1 0.02 0.14 0.01 0.03 0.05 -0.08 -0.05 -0.09 0.08 36 1 0.05 0.06 0.02 0.02 0.05 -0.11 -0.05 -0.08 0.12 37 1 0.09 0.11 -0.01 0.01 0.03 -0.12 -0.04 -0.07 0.12 38 1 -0.03 0.12 0.12 -0.04 0.02 -0.03 0.08 -0.04 0.08 39 1 0.06 0.10 0.02 -0.07 0.04 -0.01 0.12 -0.01 0.02 40 1 -0.00 -0.13 -0.14 0.03 -0.03 0.06 -0.05 0.05 -0.11 41 1 0.10 0.02 -0.08 -0.09 0.05 0.06 0.14 0.04 -0.08 42 1 -0.16 -0.10 0.06 0.03 -0.03 0.02 -0.03 0.00 -0.02 43 1 0.03 0.17 0.01 -0.03 -0.01 -0.02 0.03 -0.02 0.02 44 1 -0.17 0.02 0.16 -0.04 0.00 0.03 0.16 0.02 0.03 45 1 0.04 0.07 -0.02 -0.11 0.41 0.06 -0.04 0.31 0.01 46 1 0.03 -0.07 -0.02 0.11 -0.34 -0.06 -0.03 -0.30 -0.01 47 1 0.06 -0.05 -0.06 -0.08 0.37 0.10 -0.07 0.35 -0.05 48 1 0.04 -0.19 -0.06 0.14 -0.37 -0.02 -0.07 -0.26 -0.07 4 5 6 A A A Frequencies -- 31.5333 37.8320 51.5464 Red. masses -- 8.5962 6.7374 8.4900 Frc consts -- 0.0050 0.0057 0.0133 IR Inten -- 0.4516 0.7585 0.5184 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.05 0.04 -0.03 0.01 -0.01 -0.07 0.26 0.01 2 9 0.05 -0.24 -0.03 0.02 -0.21 -0.02 -0.00 -0.10 -0.05 3 9 -0.05 0.29 0.08 -0.00 -0.18 0.01 -0.05 0.13 -0.00 4 8 0.02 -0.03 0.04 -0.04 0.04 0.03 0.00 -0.11 -0.05 5 7 -0.04 -0.05 -0.02 0.03 0.05 -0.00 0.04 -0.10 -0.00 6 7 0.03 -0.02 0.02 -0.02 0.02 -0.00 0.01 -0.13 -0.03 7 7 0.05 -0.03 0.01 0.22 0.12 0.09 -0.00 -0.11 -0.01 8 7 -0.15 -0.18 -0.25 0.12 0.16 -0.10 0.19 0.07 0.21 9 7 0.01 0.00 -0.03 -0.01 -0.04 -0.00 -0.00 0.00 0.02 10 6 0.01 -0.05 0.03 -0.04 0.02 0.02 0.00 -0.11 -0.05 11 6 0.03 -0.03 0.03 -0.02 0.01 -0.01 0.01 -0.11 -0.04 12 6 -0.04 -0.04 0.03 -0.06 -0.01 0.04 0.02 -0.12 -0.04 13 6 0.01 -0.04 0.01 -0.04 0.00 0.02 -0.00 -0.09 -0.04 14 6 0.04 -0.03 0.03 -0.01 0.05 -0.03 0.04 -0.10 -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 -0.10 -0.00 -0.00 -0.13 -0.00 -0.01 -0.06 -0.04 17 6 -0.02 0.13 0.05 -0.06 0.09 0.05 -0.01 -0.07 -0.04 18 6 0.03 0.02 0.02 -0.03 0.02 -0.00 -0.03 0.06 -0.01 19 6 0.00 -0.00 0.01 0.01 -0.19 -0.01 -0.02 0.00 -0.03 20 6 -0.04 0.24 0.07 -0.06 0.04 0.04 -0.02 0.00 -0.03 21 6 -0.16 -0.14 -0.18 -0.02 0.07 -0.12 0.16 0.01 0.14 22 6 0.03 0.06 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 0.01 -0.03 0.04 -0.02 24 6 0.02 0.01 0.01 -0.02 0.02 0.00 -0.02 0.03 -0.01 25 6 -0.02 -0.11 -0.12 0.27 0.18 0.02 0.09 -0.00 0.12 26 6 0.03 -0.02 -0.00 -0.02 0.01 -0.00 -0.02 -0.02 -0.00 27 6 0.01 0.03 0.01 -0.02 0.03 0.00 -0.02 0.05 -0.00 28 6 0.03 -0.02 -0.01 -0.02 -0.01 -0.00 -0.01 -0.03 0.00 29 6 0.01 0.03 0.00 -0.02 0.01 0.00 -0.02 0.05 0.00 30 6 0.02 0.01 -0.01 -0.02 -0.00 -0.00 -0.01 0.01 0.01 31 6 0.01 0.00 -0.02 -0.01 -0.02 -0.00 -0.01 0.00 0.02 32 1 0.04 -0.05 0.03 -0.01 -0.01 -0.02 0.01 -0.12 -0.05 33 1 -0.05 -0.03 0.08 -0.05 -0.06 0.11 0.02 -0.14 -0.05 34 1 -0.08 -0.04 0.01 -0.15 -0.01 0.01 0.03 -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 0.05 -0.03 0.03 -0.00 0.05 -0.06 0.04 -0.10 -0.04 38 1 0.05 -0.03 0.06 0.03 0.06 0.09 -0.01 -0.12 -0.05 39 1 -0.03 0.19 0.07 -0.09 0.19 0.07 -0.00 -0.09 -0.04 40 1 0.01 -0.05 0.00 0.04 -0.31 -0.03 -0.03 0.03 -0.02 41 1 -0.06 0.38 0.11 -0.08 0.11 0.06 -0.02 0.03 -0.02 42 1 -0.24 -0.18 -0.24 -0.17 0.03 -0.20 0.21 0.04 0.18 43 1 0.02 0.10 0.03 -0.03 0.02 -0.00 -0.12 0.48 0.04 44 1 0.02 -0.11 -0.13 0.41 0.25 0.07 0.08 0.02 0.14 45 1 0.05 -0.04 -0.00 -0.02 0.00 -0.00 -0.02 -0.07 -0.01 46 1 0.00 0.05 0.02 -0.03 0.04 0.00 -0.02 0.08 -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 0.05 0.00 -0.02 0.02 0.00 -0.02 0.07 0.01 7 8 9 A A A Frequencies -- 55.6562 70.3927 73.7166 Red. masses -- 10.1651 6.7026 7.0096 Frc consts -- 0.0186 0.0196 0.0224 IR Inten -- 1.1208 1.4901 0.0558 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.19 0.00 0.07 0.03 -0.05 0.10 -0.05 0.02 2 9 0.02 0.02 0.02 -0.15 0.11 0.07 -0.06 -0.18 -0.04 3 9 0.02 -0.08 0.02 -0.06 0.06 -0.03 -0.05 0.07 -0.04 4 8 -0.00 0.06 0.02 -0.06 -0.03 0.05 -0.04 -0.03 0.03 5 7 -0.02 0.04 0.01 -0.03 -0.04 0.05 -0.10 0.03 -0.06 6 7 0.03 -0.19 -0.04 -0.01 -0.00 -0.08 0.01 0.07 0.00 7 7 -0.01 0.05 0.02 0.13 0.04 0.14 -0.18 -0.09 -0.16 8 7 -0.06 -0.00 -0.04 -0.02 -0.03 -0.07 0.07 0.23 0.09 9 7 -0.05 0.46 0.10 0.17 -0.01 0.19 0.09 0.06 0.08 10 6 -0.00 0.05 0.01 -0.05 -0.05 0.05 -0.05 -0.01 0.03 11 6 -0.01 0.04 -0.00 -0.02 -0.04 0.04 -0.00 0.03 0.10 12 6 -0.01 0.05 0.02 -0.06 -0.06 0.06 -0.12 0.02 0.00 13 6 -0.00 0.05 0.02 -0.05 -0.06 0.04 -0.04 -0.05 0.00 14 6 -0.05 0.05 -0.01 -0.09 -0.07 0.06 -0.04 -0.06 0.16 15 6 -0.00 -0.00 -0.02 0.02 -0.00 -0.04 0.03 0.06 0.03 16 6 0.01 0.02 0.02 -0.10 0.04 0.04 -0.05 -0.10 -0.02 17 6 -0.01 0.05 0.02 -0.01 -0.15 0.01 -0.04 0.02 0.01 18 6 0.04 -0.18 -0.05 0.02 0.02 -0.11 0.05 -0.01 -0.03 19 6 0.02 -0.02 0.02 -0.10 0.09 0.02 -0.05 -0.07 -0.04 20 6 -0.01 0.02 0.02 -0.00 -0.12 -0.02 -0.04 0.06 -0.00 21 6 -0.05 0.01 -0.03 -0.11 -0.08 -0.08 0.05 0.22 0.09 22 6 0.00 -0.00 -0.02 0.05 0.04 -0.10 0.10 -0.09 -0.03 23 6 0.01 -0.03 0.02 -0.05 0.01 -0.01 -0.05 0.02 -0.03 24 6 0.05 -0.27 -0.05 0.02 0.03 -0.10 0.05 -0.02 -0.04 25 6 -0.03 0.02 -0.02 0.12 0.05 0.06 -0.07 0.04 -0.07 26 6 0.04 -0.24 -0.03 -0.00 0.02 -0.07 0.04 -0.01 -0.03 27 6 0.07 -0.28 -0.05 0.07 0.04 -0.10 0.07 -0.02 -0.04 28 6 0.03 -0.14 -0.01 0.02 0.01 -0.01 0.05 -0.01 -0.01 29 6 0.06 -0.18 -0.02 0.10 0.04 -0.05 0.08 -0.02 -0.02 30 6 0.03 -0.07 -0.00 0.07 0.02 -0.01 0.07 -0.01 -0.01 31 6 -0.01 0.19 0.05 0.11 0.01 0.08 0.08 0.02 0.03 32 1 -0.01 0.04 -0.00 0.03 -0.02 0.09 0.03 0.07 0.15 33 1 -0.01 0.06 0.02 -0.06 -0.07 0.08 -0.12 0.02 0.06 34 1 -0.01 0.05 0.02 -0.09 -0.06 0.05 -0.18 0.05 -0.01 35 1 -0.06 0.05 -0.02 -0.17 -0.08 -0.01 -0.10 -0.09 0.09 36 1 -0.06 0.06 0.01 -0.12 -0.13 0.15 -0.06 -0.12 0.22 37 1 -0.05 0.04 -0.03 -0.03 -0.05 0.06 0.00 -0.02 0.21 38 1 0.00 0.06 0.02 -0.03 -0.02 0.08 -0.09 -0.05 -0.03 39 1 -0.02 0.08 0.02 0.03 -0.23 0.01 -0.03 0.06 0.03 40 1 0.03 -0.06 0.01 -0.14 0.18 0.02 -0.05 -0.11 -0.06 41 1 -0.02 0.02 0.03 0.04 -0.19 -0.04 -0.03 0.12 0.01 42 1 -0.06 -0.00 -0.04 -0.23 -0.14 -0.17 0.13 0.34 0.19 43 1 -0.01 0.06 -0.02 0.08 0.07 -0.12 0.14 -0.17 -0.06 44 1 -0.03 0.02 -0.02 0.23 0.11 0.11 -0.10 -0.02 -0.13 45 1 0.04 -0.27 -0.04 -0.04 0.01 -0.07 0.03 0.00 -0.03 46 1 0.09 -0.33 -0.06 0.09 0.06 -0.13 0.08 -0.03 -0.05 47 1 0.01 -0.08 0.01 -0.01 -0.00 0.02 0.04 0.01 0.00 48 1 0.07 -0.16 -0.02 0.14 0.05 -0.05 0.09 -0.02 -0.02 10 11 12 A A A Frequencies -- 90.1029 117.8745 137.1843 Red. masses -- 5.5303 4.1523 7.8422 Frc consts -- 0.0265 0.0340 0.0870 IR Inten -- 2.8098 3.6658 5.9413 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 0.03 0.01 -0.00 0.02 0.01 -0.02 0.06 2 9 -0.03 0.00 -0.02 0.09 0.00 -0.07 0.14 -0.05 -0.02 3 9 -0.08 0.12 0.04 -0.01 -0.01 0.04 0.05 0.11 0.08 4 8 -0.07 0.03 -0.05 0.02 -0.07 -0.12 0.07 0.04 0.05 5 7 -0.09 -0.03 -0.04 -0.01 0.01 -0.06 -0.08 0.01 -0.03 6 7 0.06 0.07 0.06 -0.02 0.04 0.02 -0.06 -0.02 0.04 7 7 0.01 0.06 0.04 0.00 0.16 0.05 -0.05 0.04 -0.01 8 7 0.00 0.08 0.02 -0.05 -0.03 0.09 -0.03 0.08 0.01 9 7 -0.08 0.08 -0.16 -0.00 0.01 0.02 0.09 -0.03 0.37 10 6 -0.03 -0.02 -0.05 0.02 0.00 -0.08 0.04 0.02 0.01 11 6 0.07 0.02 -0.04 -0.02 0.02 0.05 0.01 0.00 0.01 12 6 -0.08 -0.02 -0.04 0.04 0.05 -0.12 -0.05 0.03 0.01 13 6 -0.02 -0.10 -0.05 0.02 0.01 -0.08 0.08 -0.04 -0.03 14 6 0.21 0.08 -0.08 -0.09 -0.17 0.19 0.13 0.09 -0.05 15 6 0.04 0.06 0.03 -0.01 0.04 0.03 -0.03 -0.02 0.07 16 6 -0.03 -0.02 -0.02 0.05 -0.01 -0.06 0.10 -0.04 -0.01 17 6 -0.02 -0.19 -0.06 -0.02 0.02 -0.06 0.10 -0.13 -0.04 18 6 0.05 -0.00 0.08 -0.00 0.01 0.01 -0.05 -0.02 -0.01 19 6 -0.05 0.05 0.01 0.04 -0.02 -0.02 0.09 0.00 0.03 20 6 -0.03 -0.14 -0.04 -0.03 0.02 -0.02 0.09 -0.13 -0.02 21 6 -0.09 -0.01 -0.05 -0.04 -0.10 -0.03 -0.07 0.04 -0.02 22 6 0.03 -0.06 0.07 0.01 -0.02 0.01 0.00 -0.02 0.01 23 6 -0.06 0.01 0.00 0.00 -0.00 -0.00 0.08 -0.01 0.03 24 6 0.06 -0.03 0.08 -0.00 0.00 0.00 -0.09 -0.01 -0.08 25 6 0.05 0.12 0.08 -0.02 0.13 0.14 -0.02 0.08 0.01 26 6 0.08 -0.03 0.05 -0.00 -0.00 0.00 -0.08 -0.00 -0.11 27 6 0.03 -0.05 0.07 -0.00 -0.01 0.00 -0.14 -0.02 -0.09 28 6 0.07 -0.03 0.02 -0.00 -0.01 -0.00 -0.11 0.00 -0.14 29 6 0.02 -0.06 0.04 -0.00 -0.02 -0.00 -0.16 -0.01 -0.13 30 6 0.03 -0.04 0.02 -0.00 -0.01 -0.00 -0.15 -0.00 -0.15 31 6 -0.01 0.02 -0.05 -0.00 -0.00 0.00 -0.08 -0.01 0.00 32 1 0.06 -0.05 -0.10 -0.03 0.15 0.12 -0.04 -0.04 -0.07 33 1 -0.09 -0.01 -0.02 0.04 0.09 -0.19 -0.06 0.07 0.05 34 1 -0.10 -0.04 -0.05 0.12 0.04 -0.10 -0.07 0.04 0.00 35 1 0.25 0.15 0.00 -0.12 -0.31 0.08 0.22 0.14 0.06 36 1 0.26 0.05 -0.17 -0.12 -0.22 0.27 0.18 0.12 -0.17 37 1 0.24 0.09 -0.09 -0.10 -0.13 0.33 0.10 0.07 -0.07 38 1 -0.09 0.02 -0.02 0.06 -0.06 -0.16 0.03 0.03 0.03 39 1 -0.01 -0.26 -0.08 -0.05 0.04 -0.08 0.10 -0.17 -0.06 40 1 -0.06 0.15 0.04 0.07 -0.04 0.00 0.09 0.06 0.05 41 1 -0.03 -0.20 -0.05 -0.07 0.04 -0.01 0.08 -0.18 -0.02 42 1 -0.15 -0.07 -0.11 -0.05 -0.23 -0.11 -0.09 0.03 -0.04 43 1 0.02 -0.12 0.08 0.03 -0.05 -0.00 0.03 -0.02 -0.01 44 1 0.13 0.20 0.14 -0.02 0.23 0.25 0.01 0.10 0.04 45 1 0.10 -0.01 0.06 -0.00 0.00 0.00 -0.05 0.00 -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 -0.00 -0.01 -0.00 -0.09 0.01 -0.18 48 1 -0.01 -0.07 0.04 -0.00 -0.02 -0.00 -0.19 -0.01 -0.13 13 14 15 A A A Frequencies -- 143.3369 156.6437 187.0910 Red. masses -- 8.2662 6.3037 6.7972 Frc consts -- 0.1001 0.0911 0.1402 IR Inten -- 5.7680 3.2419 0.2067 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.06 0.04 0.05 0.05 0.10 -0.02 0.05 0.00 2 9 -0.07 0.03 0.00 -0.11 0.07 -0.00 -0.04 -0.20 -0.02 3 9 -0.03 -0.06 -0.05 -0.06 -0.10 -0.06 -0.05 0.14 -0.03 4 8 -0.05 -0.05 -0.06 -0.06 -0.06 -0.09 -0.11 0.09 -0.06 5 7 0.12 -0.02 0.04 0.05 -0.00 -0.02 0.23 0.15 0.09 6 7 -0.07 0.29 0.07 0.04 -0.12 0.07 -0.01 0.06 0.00 7 7 0.07 -0.05 0.01 0.02 0.03 -0.01 0.10 0.10 0.02 8 7 0.05 -0.11 -0.00 0.01 -0.05 0.03 -0.01 -0.15 -0.02 9 7 0.00 0.24 0.17 0.11 -0.14 0.11 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 0.04 -0.00 -0.07 0.14 0.08 -0.00 13 6 -0.04 0.02 0.01 -0.06 0.01 -0.01 -0.03 0.02 0.04 14 6 0.15 0.02 0.01 0.20 0.05 -0.01 -0.07 0.06 0.06 15 6 -0.02 0.10 0.06 0.02 0.00 0.09 -0.02 0.10 0.00 16 6 -0.05 0.02 -0.00 -0.08 0.03 -0.01 -0.04 -0.07 0.00 17 6 -0.05 0.07 0.02 -0.10 0.11 0.02 0.01 -0.14 -0.01 18 6 -0.05 0.25 0.04 0.07 -0.16 0.03 0.01 -0.05 0.00 19 6 -0.05 -0.00 -0.02 -0.08 -0.00 -0.03 -0.04 -0.06 -0.03 20 6 -0.05 0.08 0.01 -0.10 0.13 0.02 0.03 -0.21 -0.05 21 6 0.10 -0.06 0.03 0.04 -0.05 -0.01 0.17 -0.00 0.06 22 6 -0.00 0.12 0.03 0.08 -0.12 0.04 0.01 -0.09 -0.00 23 6 -0.05 0.01 -0.02 -0.09 0.01 -0.02 -0.02 -0.05 -0.03 24 6 -0.04 0.12 -0.01 0.04 -0.10 -0.01 0.01 -0.05 0.00 25 6 0.03 -0.10 -0.01 -0.00 -0.00 0.02 -0.05 -0.08 -0.04 26 6 -0.01 -0.00 -0.04 0.05 -0.00 -0.04 0.00 -0.02 0.00 27 6 -0.04 -0.01 -0.03 -0.02 -0.03 -0.00 -0.01 -0.03 0.00 28 6 0.01 -0.18 -0.09 0.00 0.12 -0.07 -0.02 0.03 -0.00 29 6 -0.02 -0.19 -0.07 -0.06 0.10 -0.04 -0.03 0.03 0.00 30 6 -0.00 -0.23 -0.09 -0.05 0.15 -0.07 -0.03 0.05 0.00 31 6 -0.01 -0.06 -0.02 -0.00 0.05 -0.03 -0.02 0.02 0.00 32 1 -0.00 -0.03 -0.02 -0.01 -0.04 -0.05 -0.01 0.15 0.05 33 1 0.10 -0.09 -0.07 0.05 -0.02 -0.12 0.18 -0.04 -0.08 34 1 0.11 -0.05 -0.01 0.08 0.00 -0.05 0.16 0.08 0.01 35 1 0.24 0.04 0.09 0.38 0.04 0.14 -0.19 0.08 -0.04 36 1 0.20 0.02 -0.11 0.27 0.14 -0.22 -0.10 -0.04 0.18 37 1 0.13 0.02 0.04 0.08 0.00 0.02 0.04 0.11 0.06 38 1 -0.01 -0.03 -0.03 -0.03 -0.05 -0.09 -0.10 0.09 -0.03 39 1 -0.06 0.10 0.02 -0.12 0.16 0.02 0.03 -0.20 -0.00 40 1 -0.05 -0.04 -0.03 -0.06 -0.05 -0.03 -0.06 -0.03 -0.03 41 1 -0.05 0.11 0.01 -0.10 0.20 0.03 0.08 -0.29 -0.08 42 1 0.13 -0.06 0.05 0.07 -0.09 -0.02 0.26 -0.00 0.10 43 1 0.02 0.04 0.02 0.10 -0.13 0.03 0.02 -0.17 -0.01 44 1 -0.01 -0.13 -0.04 -0.03 0.02 0.05 -0.18 -0.16 -0.10 45 1 0.00 0.05 -0.03 0.09 -0.03 -0.04 0.01 -0.03 0.00 46 1 -0.07 0.03 -0.00 -0.03 -0.07 0.02 -0.01 -0.05 0.01 47 1 0.04 -0.23 -0.11 0.01 0.17 -0.10 -0.01 0.06 -0.01 48 1 -0.03 -0.25 -0.08 -0.11 0.13 -0.04 -0.03 0.04 0.00 16 17 18 A A A Frequencies -- 201.1706 211.6480 223.2579 Red. masses -- 4.4187 3.2241 1.5213 Frc consts -- 0.1054 0.0851 0.0447 IR Inten -- 4.1507 2.8479 0.4935 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.03 -0.00 0.07 0.03 0.04 0.01 0.02 -0.00 2 9 -0.10 -0.07 0.12 0.04 0.00 -0.04 -0.01 0.02 0.04 3 9 0.07 0.05 -0.10 -0.01 -0.00 0.03 0.03 0.01 -0.02 4 8 -0.04 -0.10 -0.05 0.02 -0.01 0.02 -0.01 -0.02 -0.01 5 7 0.01 0.06 -0.11 0.01 0.00 0.04 -0.00 -0.01 -0.03 6 7 -0.01 -0.06 -0.02 -0.09 0.02 -0.03 -0.02 0.03 -0.02 7 7 -0.04 0.15 -0.07 0.02 -0.02 0.02 -0.01 0.01 -0.02 8 7 -0.04 0.00 0.05 0.00 -0.01 -0.01 0.01 -0.00 0.01 9 7 -0.03 0.03 -0.03 -0.09 -0.02 -0.10 -0.05 -0.02 -0.01 10 6 0.02 -0.02 0.04 -0.01 0.01 0.00 0.00 -0.02 0.00 11 6 0.00 -0.04 0.00 -0.03 0.01 0.04 0.01 -0.01 0.00 12 6 0.07 0.09 -0.08 -0.01 -0.01 0.02 0.01 0.00 -0.02 13 6 0.00 -0.04 0.13 0.00 0.02 -0.03 0.01 -0.02 0.02 14 6 0.01 0.04 -0.07 0.12 0.02 0.04 0.08 0.01 -0.00 15 6 0.01 -0.09 -0.00 -0.05 0.03 0.05 -0.01 0.04 0.00 16 6 -0.03 -0.05 0.10 0.01 0.01 -0.03 0.00 -0.02 0.02 17 6 0.06 -0.02 0.12 -0.01 -0.00 -0.04 0.02 0.01 0.03 18 6 -0.02 0.02 -0.03 -0.04 -0.01 -0.10 -0.01 -0.01 -0.03 19 6 -0.02 -0.04 0.02 0.01 0.01 -0.01 0.01 -0.03 0.00 20 6 0.09 0.01 0.05 -0.01 -0.02 -0.02 0.02 0.04 0.02 21 6 0.02 -0.03 -0.05 0.00 0.01 0.02 0.00 -0.02 -0.01 22 6 -0.01 0.07 -0.02 0.05 -0.03 -0.08 0.02 -0.03 -0.03 23 6 0.05 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.00 0.00 24 6 -0.02 0.03 -0.02 -0.06 -0.02 -0.10 -0.02 -0.02 -0.03 25 6 -0.08 0.12 0.04 0.01 -0.03 -0.01 -0.00 0.01 0.01 26 6 -0.03 0.01 -0.00 -0.12 -0.03 -0.02 -0.05 -0.02 -0.00 27 6 0.01 0.02 -0.02 0.02 0.00 -0.09 -0.01 -0.01 -0.03 28 6 -0.01 -0.03 0.02 -0.08 -0.02 0.10 -0.04 -0.00 0.03 29 6 0.03 -0.01 0.01 0.07 0.02 0.02 -0.00 0.01 0.01 30 6 0.02 -0.04 0.03 0.01 0.01 0.11 -0.02 0.01 0.04 31 6 0.01 -0.02 0.02 -0.00 -0.00 0.10 -0.03 0.00 0.04 32 1 -0.01 -0.07 -0.03 -0.06 -0.00 0.00 0.02 -0.03 -0.01 33 1 0.06 0.12 -0.14 -0.00 -0.02 0.02 0.01 0.01 -0.04 34 1 0.10 0.16 -0.02 -0.01 -0.02 0.01 0.03 0.02 -0.01 35 1 0.30 -0.06 0.12 0.48 -0.12 0.27 -0.34 0.28 -0.19 36 1 0.06 0.36 -0.30 0.22 0.28 -0.29 0.03 -0.45 0.28 37 1 -0.32 -0.10 -0.06 -0.22 -0.09 0.15 0.60 0.20 -0.10 38 1 -0.03 -0.10 -0.11 0.03 -0.01 0.01 -0.00 -0.02 -0.00 39 1 0.10 -0.03 0.16 -0.02 -0.01 -0.05 0.02 0.02 0.04 40 1 -0.06 -0.05 -0.03 0.02 0.01 0.01 0.00 -0.03 -0.01 41 1 0.13 0.04 0.04 -0.02 -0.04 -0.02 0.02 0.07 0.03 42 1 0.06 -0.11 -0.08 -0.00 0.02 0.03 0.01 -0.03 -0.02 43 1 -0.01 0.13 -0.02 0.11 -0.06 -0.13 0.03 -0.05 -0.05 44 1 -0.13 0.17 0.11 0.01 -0.05 -0.03 -0.00 0.03 0.03 45 1 -0.06 0.01 -0.00 -0.21 -0.05 -0.03 -0.08 -0.03 -0.01 46 1 0.02 0.04 -0.04 0.07 0.01 -0.16 0.00 -0.01 -0.04 47 1 -0.02 -0.04 0.04 -0.13 -0.03 0.17 -0.05 -0.00 0.05 48 1 0.05 -0.02 0.01 0.17 0.04 0.03 0.03 0.01 0.01 19 20 21 A A A Frequencies -- 238.8877 240.1748 278.6727 Red. masses -- 5.6500 5.2059 6.7606 Frc consts -- 0.1900 0.1769 0.3093 IR Inten -- 0.6327 0.3503 0.3657 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 -0.03 0.06 0.09 -0.06 0.12 -0.03 -0.08 0.05 2 9 0.06 -0.23 -0.08 -0.00 0.11 -0.07 0.05 0.01 -0.01 3 9 0.01 -0.18 -0.03 -0.10 0.07 0.06 0.01 0.01 -0.01 4 8 0.02 -0.03 0.01 0.04 0.00 0.04 0.02 -0.11 0.01 5 7 0.02 0.03 -0.02 0.05 0.07 0.01 -0.01 -0.03 -0.03 6 7 -0.01 -0.08 0.02 -0.02 -0.17 0.05 -0.10 0.20 0.06 7 7 -0.01 0.05 -0.02 0.01 0.07 -0.01 -0.00 -0.02 -0.01 8 7 -0.02 -0.01 0.01 -0.02 -0.02 0.00 0.01 -0.01 0.01 9 7 -0.00 0.02 -0.02 0.01 0.05 -0.03 0.11 -0.14 -0.06 10 6 -0.00 -0.01 0.01 -0.01 0.01 0.02 -0.02 -0.03 0.02 11 6 -0.01 -0.03 0.02 -0.03 -0.04 0.03 -0.06 -0.03 0.03 12 6 0.00 0.02 -0.01 0.02 0.04 -0.00 0.00 -0.00 -0.01 13 6 -0.02 0.05 -0.01 -0.01 0.01 -0.07 -0.01 0.01 -0.00 14 6 -0.02 0.05 -0.05 -0.09 0.11 -0.09 -0.10 0.10 -0.07 15 6 -0.00 -0.07 0.04 -0.01 -0.16 0.08 -0.07 0.02 0.05 16 6 -0.04 0.14 0.01 -0.00 -0.05 -0.09 0.00 -0.00 0.00 17 6 -0.02 0.00 -0.02 -0.05 -0.01 -0.07 0.01 0.00 -0.01 18 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 0.15 0.03 19 6 -0.09 0.38 0.08 0.02 -0.18 -0.08 0.01 -0.01 0.01 20 6 -0.02 -0.05 -0.02 -0.07 -0.03 -0.04 0.01 -0.01 -0.00 21 6 0.01 -0.00 -0.01 0.04 0.02 0.01 -0.00 -0.03 -0.01 22 6 0.02 0.05 0.01 0.04 0.12 0.03 -0.08 0.18 0.04 23 6 -0.05 0.12 0.02 -0.05 -0.08 -0.04 0.01 -0.00 0.00 24 6 -0.01 0.03 -0.02 -0.02 0.06 -0.02 0.01 -0.13 -0.03 25 6 -0.03 0.03 0.01 -0.04 0.01 -0.01 0.01 0.00 0.02 26 6 -0.02 0.02 -0.01 -0.02 0.05 -0.01 0.06 -0.22 -0.06 27 6 0.01 0.03 -0.01 0.02 0.06 -0.02 0.08 -0.21 -0.04 28 6 -0.00 -0.01 0.01 0.01 -0.02 0.01 0.02 0.03 -0.02 29 6 0.02 -0.00 0.00 0.05 -0.01 0.00 0.06 0.01 -0.01 30 6 0.02 -0.03 0.01 0.05 -0.06 0.01 0.02 0.26 0.01 31 6 0.02 -0.02 0.01 0.05 -0.04 0.01 0.04 0.23 -0.00 32 1 -0.02 -0.06 -0.02 -0.07 -0.07 -0.02 -0.06 -0.07 -0.00 33 1 0.01 -0.01 -0.00 0.04 -0.01 -0.03 0.00 0.01 -0.05 34 1 -0.03 0.03 -0.01 0.03 0.07 0.02 0.04 0.02 0.01 35 1 -0.27 0.25 -0.14 -0.37 0.36 -0.18 -0.14 0.19 -0.05 36 1 -0.06 -0.16 0.13 -0.16 -0.03 0.11 -0.12 0.17 -0.04 37 1 0.27 0.13 -0.19 0.17 0.16 -0.33 -0.10 0.06 -0.22 38 1 0.01 -0.04 -0.02 0.04 0.00 0.02 0.06 -0.10 -0.03 39 1 -0.01 -0.10 -0.05 -0.09 0.04 -0.09 0.01 -0.01 -0.00 40 1 -0.10 0.43 0.10 0.05 -0.20 -0.05 0.00 -0.01 -0.00 41 1 0.03 -0.27 -0.07 -0.10 0.05 -0.02 0.00 -0.02 -0.00 42 1 0.03 -0.03 -0.01 0.07 0.00 0.01 -0.00 -0.05 -0.02 43 1 0.04 0.12 -0.00 0.06 0.25 0.01 -0.07 0.18 0.04 44 1 -0.06 0.04 0.02 -0.08 0.00 -0.01 0.02 0.03 0.04 45 1 -0.03 0.02 -0.01 -0.03 0.06 -0.01 0.10 -0.37 -0.08 46 1 0.01 0.04 -0.03 0.03 0.09 -0.04 0.13 -0.32 -0.08 47 1 -0.01 -0.02 0.02 -0.00 -0.05 0.03 0.00 0.03 0.01 48 1 0.04 -0.00 0.00 0.07 -0.01 0.00 0.05 -0.01 -0.01 22 23 24 A A A Frequencies -- 285.0438 289.0899 302.2539 Red. masses -- 8.1529 4.1540 7.6728 Frc consts -- 0.3903 0.2045 0.4130 IR Inten -- 0.6633 0.1716 4.2810 Atom AN X Y Z X Y Z X Y Z 1 16 0.22 -0.04 -0.07 -0.07 -0.08 -0.07 -0.03 0.08 -0.07 2 9 -0.08 -0.00 -0.00 -0.05 -0.01 -0.01 -0.18 -0.04 -0.01 3 9 -0.04 -0.03 0.03 -0.04 -0.02 0.04 -0.10 -0.04 0.14 4 8 -0.01 0.13 -0.02 0.08 0.05 0.09 0.38 -0.15 0.22 5 7 0.00 -0.00 -0.01 0.06 0.12 0.04 0.05 0.00 -0.12 6 7 0.15 0.01 -0.06 0.01 -0.07 -0.03 0.01 0.14 -0.03 7 7 -0.00 0.00 -0.01 0.00 0.12 0.02 -0.01 0.07 -0.09 8 7 0.00 0.00 -0.00 -0.06 0.00 -0.02 0.01 -0.05 0.06 9 7 -0.19 -0.12 0.11 0.04 -0.02 -0.02 -0.03 -0.00 0.02 10 6 0.05 0.03 -0.03 0.01 0.00 0.02 0.06 -0.03 0.07 11 6 0.11 0.03 -0.04 0.02 -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 0.01 0.01 13 6 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.03 0.02 -0.02 14 6 -0.07 -0.04 -0.01 0.23 -0.16 0.09 -0.04 0.11 -0.04 15 6 0.16 -0.03 -0.08 0.00 -0.07 -0.03 0.02 0.10 -0.04 16 6 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.02 0.01 -0.05 17 6 -0.02 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 -0.00 -0.01 18 6 0.09 0.10 -0.01 -0.03 0.03 -0.00 0.02 -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 0.02 -0.00 -0.03 -0.00 -0.01 -0.04 -0.03 -0.03 21 6 0.01 -0.00 -0.01 0.03 0.08 0.03 0.07 -0.08 -0.05 22 6 0.12 0.25 -0.00 -0.09 0.13 0.01 0.02 -0.14 -0.03 23 6 -0.04 0.01 -0.01 -0.03 -0.01 -0.01 -0.06 -0.02 -0.02 24 6 0.05 -0.04 0.03 -0.00 -0.01 -0.00 0.02 -0.00 0.02 25 6 -0.00 0.00 -0.01 -0.07 0.03 -0.03 -0.03 0.05 0.04 26 6 0.00 -0.12 0.08 0.01 -0.04 -0.02 0.01 0.01 0.03 27 6 -0.08 -0.12 0.03 0.02 -0.04 -0.01 -0.02 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 0.02 -0.00 -0.01 -0.03 -0.00 0.00 30 6 -0.20 0.06 0.07 0.02 0.05 -0.01 -0.03 -0.02 -0.00 31 6 -0.24 0.04 0.08 0.03 0.05 -0.01 -0.03 -0.02 -0.00 32 1 0.14 0.08 0.02 0.01 -0.05 -0.01 0.07 -0.07 0.07 33 1 -0.00 -0.01 0.06 0.01 -0.03 0.08 0.00 -0.05 0.12 34 1 -0.05 -0.03 -0.03 -0.07 0.08 0.04 -0.14 0.08 0.01 35 1 -0.02 -0.19 -0.06 0.26 -0.17 0.11 -0.02 0.16 0.02 36 1 -0.12 0.13 0.04 0.31 -0.41 -0.00 -0.06 0.23 -0.06 37 1 -0.24 -0.10 0.02 0.38 -0.04 0.29 -0.12 0.04 -0.16 38 1 -0.07 0.12 0.04 0.04 0.03 0.07 0.38 -0.17 -0.01 39 1 -0.04 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 -0.03 41 1 -0.02 0.03 -0.01 -0.02 0.00 -0.01 -0.00 -0.03 -0.04 42 1 0.01 -0.00 -0.01 0.06 0.09 0.05 0.14 -0.18 -0.08 43 1 0.12 0.37 -0.01 -0.14 0.23 0.04 0.03 -0.27 -0.03 44 1 -0.01 0.00 -0.01 -0.13 -0.01 -0.06 -0.09 0.11 0.11 45 1 -0.02 -0.21 0.07 0.03 -0.08 -0.02 0.01 0.04 0.03 46 1 -0.12 -0.19 0.11 0.03 -0.05 -0.02 -0.03 0.00 0.05 47 1 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.02 0.02 -0.02 48 1 -0.10 -0.05 0.02 0.01 -0.01 -0.01 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 316.3226 338.0378 366.0021 Red. masses -- 7.6569 7.1514 5.4462 Frc consts -- 0.4514 0.4815 0.4298 IR Inten -- 1.2772 10.7720 3.7114 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.11 -0.00 0.02 -0.01 -0.00 -0.04 -0.02 2 9 -0.23 -0.07 0.08 0.24 0.10 -0.06 0.05 -0.04 -0.01 3 9 0.01 -0.03 0.14 -0.02 0.02 -0.19 -0.09 0.10 -0.15 4 8 0.01 0.37 -0.02 -0.07 0.20 0.25 0.13 0.02 -0.01 5 7 -0.01 -0.12 -0.16 0.08 -0.02 -0.19 -0.10 -0.12 -0.04 6 7 -0.06 -0.03 0.06 -0.00 0.03 -0.01 0.02 -0.06 -0.01 7 7 -0.02 -0.06 -0.12 -0.00 0.07 -0.16 -0.03 -0.13 -0.01 8 7 0.09 -0.04 0.06 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 0.09 -0.10 -0.07 -0.06 0.10 0.07 0.09 -0.00 11 6 0.00 0.07 -0.07 -0.00 -0.04 0.02 -0.01 0.07 0.02 12 6 -0.01 -0.07 -0.05 -0.06 -0.06 0.05 0.14 0.08 -0.02 13 6 0.06 0.02 0.01 -0.05 -0.08 -0.01 -0.03 0.21 0.08 14 6 -0.03 -0.06 0.03 -0.01 -0.04 0.02 0.06 0.03 0.07 15 6 -0.05 -0.03 0.07 0.00 0.01 -0.01 0.01 0.00 -0.00 16 6 0.04 0.01 0.01 -0.04 -0.04 0.00 -0.04 0.07 0.03 17 6 0.03 0.02 0.01 -0.04 -0.04 0.01 -0.08 0.11 0.08 18 6 -0.04 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 19 6 0.06 0.04 -0.04 -0.09 -0.02 0.08 -0.06 -0.06 0.05 20 6 0.03 0.00 -0.03 -0.05 0.02 0.08 -0.03 -0.20 0.05 21 6 0.05 -0.14 -0.08 0.14 -0.13 -0.09 -0.07 -0.07 -0.03 22 6 -0.03 0.02 0.03 0.01 -0.03 -0.01 -0.02 0.06 0.00 23 6 0.04 0.01 -0.02 -0.07 -0.00 0.05 -0.09 -0.13 0.02 24 6 -0.04 -0.00 -0.06 0.01 -0.00 0.01 0.00 -0.00 -0.00 25 6 0.04 0.00 0.03 -0.03 0.05 0.03 0.07 -0.01 0.03 26 6 -0.04 -0.01 -0.06 0.01 0.00 0.01 -0.00 0.00 -0.00 27 6 0.02 0.01 -0.06 -0.00 -0.00 0.01 -0.00 0.01 -0.00 28 6 -0.02 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 29 6 0.06 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 30 6 0.06 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 31 6 0.08 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.00 32 1 -0.12 0.19 -0.09 0.04 -0.08 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 -0.12 -0.13 -0.21 0.15 0.09 0.36 0.04 0.04 35 1 -0.03 -0.18 -0.04 0.08 -0.09 0.06 0.05 0.04 0.07 36 1 -0.04 -0.09 0.07 0.00 0.05 -0.04 0.09 -0.07 0.05 37 1 -0.05 -0.04 0.14 -0.11 -0.08 0.04 0.14 0.08 0.14 38 1 -0.10 0.36 0.16 -0.27 0.15 0.27 0.22 0.04 -0.02 39 1 0.04 0.05 0.03 -0.05 -0.02 -0.00 -0.14 0.18 0.05 40 1 0.05 0.06 -0.04 -0.07 0.00 0.11 -0.00 -0.07 0.10 41 1 0.06 -0.00 -0.04 -0.10 0.05 0.10 -0.01 -0.32 0.03 42 1 0.08 -0.21 -0.11 0.23 -0.25 -0.12 -0.13 -0.07 -0.06 43 1 -0.02 0.04 0.02 0.01 -0.06 -0.01 -0.04 0.12 0.02 44 1 0.04 0.08 0.11 -0.11 0.13 0.12 0.16 0.04 0.06 45 1 -0.06 -0.02 -0.06 0.01 0.01 0.01 -0.00 -0.01 -0.00 46 1 0.06 0.02 -0.12 -0.01 -0.00 0.02 -0.00 0.01 -0.00 47 1 -0.05 -0.02 0.05 0.01 0.00 -0.01 -0.00 0.01 0.00 48 1 0.08 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 392.0458 403.2751 405.9462 Red. masses -- 6.3383 4.8417 3.0680 Frc consts -- 0.5740 0.4639 0.2979 IR Inten -- 0.8361 4.9802 0.3413 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 0.00 3 9 -0.04 -0.00 -0.21 -0.02 -0.07 -0.05 0.01 0.01 0.00 4 8 0.23 0.08 -0.04 0.04 0.02 -0.02 -0.00 -0.00 0.00 5 7 0.00 0.06 0.09 -0.01 -0.03 0.01 0.01 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 0.08 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 0.07 -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 0.00 13 6 0.06 -0.11 -0.02 0.06 -0.18 -0.04 -0.01 0.03 0.01 14 6 -0.06 -0.14 -0.14 -0.01 0.21 0.15 -0.00 -0.04 -0.03 15 6 0.01 -0.03 0.01 0.03 0.05 0.02 -0.01 -0.00 -0.00 16 6 0.03 -0.05 0.02 0.02 -0.08 -0.03 -0.00 0.01 0.01 17 6 -0.04 -0.12 0.02 0.03 -0.19 -0.03 -0.01 0.03 0.01 18 6 0.01 0.03 0.04 0.01 -0.03 0.01 0.00 -0.00 -0.00 19 6 -0.04 -0.02 0.09 -0.01 0.02 0.00 0.00 -0.00 0.00 20 6 -0.09 0.04 0.15 -0.05 0.16 0.06 0.01 -0.03 -0.01 21 6 -0.03 0.10 0.05 -0.01 -0.02 0.01 0.00 0.01 -0.00 22 6 0.03 -0.09 0.04 -0.06 0.08 0.03 0.01 -0.03 -0.01 23 6 -0.11 0.01 0.10 -0.06 0.11 0.03 0.01 -0.02 -0.00 24 6 -0.03 0.01 -0.05 -0.02 -0.02 -0.03 0.00 0.01 0.01 25 6 -0.03 -0.00 -0.03 0.04 -0.03 0.01 -0.01 0.00 -0.00 26 6 -0.05 -0.00 -0.04 -0.02 -0.05 -0.03 0.04 -0.20 -0.02 27 6 0.00 -0.01 -0.06 -0.02 0.08 -0.03 -0.04 0.21 0.03 28 6 -0.03 -0.03 0.00 -0.04 0.07 0.01 -0.04 0.20 0.02 29 6 0.02 0.01 -0.02 0.02 -0.04 -0.02 0.04 -0.20 -0.02 30 6 0.01 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 31 6 0.02 0.02 0.04 0.02 -0.03 0.02 -0.00 -0.01 -0.00 32 1 0.00 0.00 -0.18 0.03 0.21 0.17 -0.01 -0.04 -0.04 33 1 0.00 0.02 0.02 0.04 0.11 -0.15 -0.01 -0.03 0.04 34 1 0.01 -0.10 -0.09 0.18 0.03 0.01 -0.06 -0.02 -0.01 35 1 -0.11 -0.28 -0.26 -0.01 0.26 0.19 -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 -0.01 -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 0.05 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 0.08 0.01 -0.05 -0.01 42 1 -0.05 0.17 0.08 -0.02 -0.02 0.00 0.01 0.01 0.00 43 1 0.04 -0.17 0.03 -0.11 0.16 0.07 0.02 0.01 -0.01 44 1 -0.03 -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 -0.13 -0.04 0.10 -0.45 -0.05 46 1 0.03 -0.03 -0.10 -0.02 0.16 -0.04 -0.08 0.41 0.06 47 1 -0.05 -0.05 0.03 -0.07 0.14 0.04 -0.08 0.42 0.04 48 1 0.06 0.01 -0.02 0.05 -0.10 -0.03 0.08 -0.45 -0.05 31 32 33 A A A Frequencies -- 424.7156 447.1207 464.9232 Red. masses -- 2.5049 5.5687 5.0701 Frc consts -- 0.2662 0.6559 0.6457 IR Inten -- 2.7670 0.4296 1.4159 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.01 -0.08 -0.02 -0.03 -0.02 0.03 -0.02 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 0.05 0.09 -0.06 -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 0.01 0.20 0.02 0.13 0.03 -0.12 -0.02 7 7 -0.02 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.00 -0.00 8 7 0.01 0.04 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 9 7 -0.00 -0.01 -0.00 -0.06 -0.00 -0.03 0.02 -0.12 -0.01 10 6 0.01 -0.03 0.08 0.01 -0.03 0.05 0.01 0.02 -0.00 11 6 0.03 -0.07 -0.02 0.13 0.01 -0.00 0.00 0.02 0.04 12 6 0.18 0.10 0.00 -0.04 -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 -0.00 -0.00 0.01 0.05 0.05 15 6 0.01 -0.04 -0.00 0.13 0.04 -0.01 0.02 -0.06 -0.00 16 6 -0.02 -0.02 -0.03 -0.01 0.00 -0.02 0.01 -0.00 -0.01 17 6 0.03 -0.04 0.01 -0.01 0.12 0.04 -0.00 0.01 0.00 18 6 0.00 0.02 0.01 0.12 -0.01 0.17 -0.01 0.06 0.01 19 6 -0.02 0.01 -0.06 -0.01 0.03 -0.02 0.00 0.01 0.01 20 6 0.01 0.04 -0.03 0.03 -0.07 -0.04 -0.00 -0.01 0.01 21 6 -0.04 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.00 22 6 0.01 -0.06 0.01 0.00 -0.01 0.20 0.02 -0.15 -0.01 23 6 -0.02 0.04 -0.05 0.01 -0.06 -0.04 -0.00 -0.01 0.01 24 6 -0.01 0.02 -0.01 -0.03 -0.00 -0.16 -0.06 0.32 0.03 25 6 0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 26 6 -0.01 -0.01 -0.01 -0.11 -0.01 -0.13 -0.01 0.02 0.00 27 6 -0.00 0.00 -0.01 -0.01 0.02 -0.20 -0.01 0.03 -0.00 28 6 -0.01 -0.01 -0.00 -0.08 -0.01 0.00 0.04 -0.19 -0.02 29 6 0.01 -0.02 -0.01 0.06 0.03 -0.09 0.04 -0.19 -0.02 30 6 -0.00 0.01 0.00 -0.01 -0.01 0.03 -0.02 0.11 0.01 31 6 -0.00 0.02 0.01 0.03 -0.03 0.14 -0.06 0.29 0.04 32 1 0.04 -0.10 -0.03 0.21 -0.03 0.04 -0.01 0.05 0.05 33 1 0.16 0.31 -0.44 -0.04 -0.07 0.18 -0.02 -0.03 0.09 34 1 0.58 0.23 0.20 -0.17 -0.01 0.01 -0.10 -0.04 -0.04 35 1 -0.00 -0.10 -0.06 -0.07 -0.08 -0.09 0.01 0.09 0.07 36 1 -0.02 -0.04 -0.03 -0.09 0.10 0.11 0.02 0.04 0.03 37 1 -0.04 -0.09 -0.05 -0.10 -0.04 -0.04 0.04 0.06 0.03 38 1 -0.16 0.03 0.11 -0.07 -0.08 -0.05 0.01 0.00 -0.02 39 1 0.05 -0.07 0.02 -0.04 0.22 0.06 -0.02 0.03 -0.00 40 1 -0.04 0.00 -0.09 -0.05 0.12 -0.01 0.01 0.03 0.02 41 1 0.08 0.07 -0.05 0.06 -0.07 -0.05 -0.01 -0.01 0.01 42 1 -0.08 0.03 -0.01 0.03 -0.01 -0.01 0.01 -0.01 -0.00 43 1 0.01 -0.10 0.01 -0.15 -0.03 0.32 0.01 -0.14 -0.00 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 -0.01 -0.24 -0.02 -0.14 0.04 -0.21 -0.03 46 1 0.00 -0.00 -0.02 0.03 0.05 -0.27 0.04 -0.18 -0.03 47 1 -0.01 -0.02 0.00 -0.12 -0.01 0.07 0.09 -0.48 -0.05 48 1 0.02 -0.04 -0.01 0.18 0.07 -0.08 0.10 -0.48 -0.06 34 35 36 A A A Frequencies -- 478.3701 517.2091 528.4696 Red. masses -- 3.0614 6.2846 4.8062 Frc consts -- 0.4128 0.9905 0.7908 IR Inten -- 10.6034 6.3001 18.4995 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.01 2 9 0.02 -0.04 -0.01 0.22 -0.00 0.23 -0.02 -0.04 0.10 3 9 0.00 -0.02 0.00 -0.17 -0.04 0.02 0.18 0.03 0.01 4 8 0.00 -0.03 -0.00 0.08 0.01 -0.02 0.09 0.03 0.13 5 7 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.02 6 7 0.03 -0.01 0.02 -0.00 -0.02 -0.01 0.05 -0.06 0.05 7 7 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.00 0.03 8 7 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 9 7 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.04 -0.02 0.01 10 6 -0.01 0.03 0.01 0.00 0.02 -0.05 -0.17 -0.04 -0.07 11 6 -0.01 0.01 -0.04 -0.00 0.04 -0.03 -0.09 0.02 -0.04 12 6 -0.02 -0.00 0.04 -0.04 -0.02 -0.03 -0.00 -0.01 -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 -0.01 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 0.00 -0.05 0.19 -0.05 -0.02 0.08 17 6 0.04 -0.17 -0.04 -0.07 -0.05 0.10 -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 0.03 -0.15 -0.04 0.02 0.05 -0.19 -0.02 -0.03 0.07 20 6 -0.02 0.09 0.02 -0.02 0.06 -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 -0.05 0.05 -0.25 0.11 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 -0.01 -0.00 0.01 0.00 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 -0.00 0.00 0.01 0.01 0.02 -0.04 28 6 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.02 -0.02 -0.00 29 6 0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.02 -0.02 -0.04 30 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 31 6 -0.00 0.01 0.02 -0.00 0.01 -0.01 -0.03 0.03 0.06 32 1 0.01 -0.01 -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 0.08 0.04 0.00 -0.59 34 1 -0.13 -0.02 -0.00 -0.12 -0.08 -0.08 0.37 0.08 0.02 35 1 0.01 -0.07 -0.05 -0.00 -0.04 -0.03 0.03 -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 -0.01 0.03 -0.01 0.01 0.04 -0.00 0.01 0.03 38 1 -0.18 -0.09 -0.20 0.32 0.08 0.12 0.16 0.05 0.16 39 1 0.12 -0.55 -0.13 0.08 -0.04 0.24 -0.02 0.01 -0.07 40 1 0.10 -0.55 -0.14 -0.20 0.05 -0.39 -0.13 -0.05 -0.04 41 1 0.01 -0.01 -0.01 0.23 0.14 -0.31 -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 0.00 0.04 -0.01 -0.04 0.11 0.11 44 1 0.01 0.03 0.03 -0.01 -0.01 -0.00 0.01 -0.03 -0.02 45 1 -0.02 -0.01 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.02 46 1 0.00 -0.00 -0.03 -0.00 -0.00 0.01 0.01 0.01 -0.04 47 1 -0.00 -0.02 0.00 0.00 -0.02 -0.00 0.04 -0.05 -0.02 48 1 0.03 -0.01 -0.01 -0.00 -0.02 0.00 0.07 -0.03 -0.04 37 38 39 A A A Frequencies -- 540.5893 555.3094 568.1230 Red. masses -- 8.8773 1.2227 4.6000 Frc consts -- 1.5285 0.2221 0.8748 IR Inten -- 11.2362 139.5483 19.5357 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.04 -0.15 0.00 0.01 -0.02 0.00 -0.04 0.05 2 9 -0.00 -0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.08 3 9 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.03 4 8 0.01 0.01 0.01 -0.03 0.00 -0.04 0.00 -0.03 -0.00 5 7 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 6 7 0.04 -0.00 0.04 0.00 0.01 0.01 0.00 -0.01 -0.03 7 7 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 8 7 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 9 7 0.28 0.07 -0.15 -0.01 0.01 0.00 0.04 -0.11 -0.02 10 6 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.02 11 6 0.01 -0.00 -0.01 -0.01 -0.03 0.03 0.03 0.05 -0.08 12 6 -0.00 -0.00 -0.02 -0.00 -0.01 -0.02 -0.00 0.01 0.02 13 6 -0.02 0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.01 0.04 14 6 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.03 -0.05 15 6 0.01 0.02 -0.01 0.00 -0.04 0.00 -0.02 0.17 -0.02 16 6 -0.01 0.01 0.01 -0.03 0.02 -0.01 -0.06 -0.04 -0.03 17 6 -0.01 0.00 -0.02 0.03 -0.03 0.00 0.07 -0.01 0.05 18 6 -0.08 -0.04 0.12 0.00 0.02 0.01 0.01 -0.10 -0.03 19 6 -0.00 -0.01 0.01 -0.02 -0.02 0.01 -0.07 -0.01 0.01 20 6 -0.01 0.00 -0.01 0.02 0.01 0.02 0.06 0.01 0.05 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 22 6 0.07 0.00 0.14 0.01 -0.01 0.01 -0.03 0.08 -0.02 23 6 0.01 -0.00 0.00 -0.00 0.02 0.01 -0.00 0.01 0.00 24 6 -0.25 -0.06 0.10 0.00 0.00 -0.00 0.01 -0.12 -0.01 25 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 26 6 -0.26 -0.05 -0.01 0.01 -0.01 -0.00 -0.03 0.08 0.02 27 6 -0.17 -0.05 0.15 0.00 -0.01 -0.01 -0.02 0.09 0.02 28 6 -0.24 -0.05 -0.04 0.00 0.01 -0.00 0.00 -0.06 -0.00 29 6 -0.13 -0.04 0.16 0.00 0.01 -0.01 0.01 -0.07 0.00 30 6 0.09 0.02 -0.05 -0.00 0.01 0.00 0.05 -0.21 -0.02 31 6 0.28 0.07 -0.06 0.00 -0.02 0.01 -0.06 0.32 0.02 32 1 0.02 -0.01 0.00 -0.02 -0.02 0.02 0.06 0.01 -0.07 33 1 0.00 -0.00 -0.06 -0.00 -0.01 0.01 -0.01 0.01 0.06 34 1 0.03 0.00 0.00 -0.01 -0.02 -0.04 -0.03 0.01 0.01 35 1 -0.01 -0.01 -0.02 0.01 0.05 0.05 -0.01 -0.16 -0.13 36 1 -0.01 0.01 0.01 0.01 0.01 -0.02 -0.03 -0.04 0.02 37 1 -0.01 -0.01 -0.02 0.01 -0.00 -0.02 -0.06 -0.03 0.06 38 1 -0.02 -0.00 -0.00 0.75 0.26 0.58 0.27 0.05 0.13 39 1 -0.00 -0.00 -0.01 0.06 -0.01 0.04 0.08 0.01 0.08 40 1 -0.01 -0.02 -0.01 -0.01 -0.08 -0.01 -0.08 0.01 -0.00 41 1 -0.03 -0.01 -0.01 0.02 0.00 0.02 0.11 0.02 0.03 42 1 0.00 0.01 0.00 0.01 0.00 0.01 0.01 -0.01 -0.00 43 1 0.04 0.01 0.15 -0.00 -0.04 0.02 -0.00 0.15 -0.04 44 1 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 0.00 0.00 45 1 -0.17 -0.03 -0.00 0.00 -0.02 -0.01 -0.09 0.42 0.05 46 1 -0.12 -0.03 0.07 0.00 -0.02 -0.01 -0.08 0.41 0.05 47 1 -0.37 -0.09 0.15 0.00 0.00 -0.01 -0.06 0.22 0.04 48 1 -0.34 -0.08 0.13 0.01 0.00 -0.01 -0.06 0.21 0.04 40 41 42 A A A Frequencies -- 573.9156 578.3093 609.6885 Red. masses -- 7.1045 4.3118 4.5676 Frc consts -- 1.3787 0.8496 1.0004 IR Inten -- 0.3618 5.3575 11.8781 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 -0.04 -0.04 0.11 2 9 -0.00 -0.00 0.01 0.02 0.04 -0.10 -0.04 -0.05 0.09 3 9 -0.01 -0.00 -0.01 0.01 -0.02 0.05 -0.01 0.02 -0.06 4 8 -0.00 0.00 -0.00 0.04 -0.05 0.01 -0.11 -0.05 0.04 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 6 7 -0.02 0.01 -0.03 0.03 -0.07 -0.06 0.06 0.01 -0.13 7 7 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 8 7 0.00 0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 0.01 9 7 -0.08 -0.01 -0.13 0.01 0.07 -0.01 0.04 0.01 -0.01 10 6 0.01 0.00 0.00 -0.03 0.03 0.01 0.01 -0.05 0.06 11 6 -0.02 -0.01 0.01 0.04 0.11 -0.12 0.14 -0.02 0.02 12 6 0.00 0.00 0.01 -0.01 0.02 0.01 0.03 0.02 0.06 13 6 0.01 0.00 -0.00 -0.04 -0.03 0.05 0.06 0.02 -0.08 14 6 0.00 0.00 0.01 -0.00 -0.03 -0.06 0.01 -0.01 -0.01 15 6 -0.01 -0.02 -0.01 -0.02 0.22 -0.04 0.09 0.15 -0.05 16 6 0.02 -0.00 -0.00 -0.10 -0.07 -0.03 0.14 0.12 0.02 17 6 -0.00 -0.00 0.00 0.08 -0.00 0.06 -0.09 -0.01 -0.10 18 6 -0.01 0.01 -0.03 0.00 -0.06 -0.03 0.00 -0.06 -0.06 19 6 0.01 0.01 -0.00 -0.12 -0.01 0.02 0.16 0.03 -0.01 20 6 -0.00 -0.00 0.00 0.09 0.01 0.05 -0.12 -0.01 -0.04 21 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 22 6 -0.02 0.00 -0.04 -0.02 0.02 -0.04 -0.05 0.02 -0.07 23 6 -0.01 0.00 -0.00 0.01 0.02 -0.00 -0.01 -0.05 0.02 24 6 0.07 -0.02 0.12 -0.04 0.12 0.03 -0.03 0.02 0.02 25 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 26 6 0.04 -0.00 0.12 -0.02 -0.02 0.02 -0.05 0.00 0.03 27 6 0.09 0.01 0.10 0.00 -0.04 0.02 -0.01 0.00 0.03 28 6 -0.14 -0.00 -0.20 -0.03 -0.00 -0.01 -0.06 -0.02 0.00 29 6 -0.05 0.02 -0.25 -0.02 0.01 0.00 -0.02 -0.02 0.02 30 6 -0.07 -0.02 -0.16 -0.03 0.17 0.01 -0.00 0.03 -0.00 31 6 0.22 0.01 0.51 0.06 -0.17 -0.01 0.02 -0.00 -0.04 32 1 -0.02 0.00 0.01 0.08 0.05 -0.11 0.25 -0.09 0.07 33 1 0.00 0.00 0.02 -0.01 0.01 0.04 0.03 0.05 -0.01 34 1 -0.01 -0.00 0.00 -0.03 0.01 0.01 0.08 0.10 0.12 35 1 0.01 0.03 0.03 -0.01 -0.24 -0.18 -0.04 -0.07 -0.09 36 1 0.01 -0.01 -0.02 -0.04 -0.07 0.04 -0.07 0.14 0.12 37 1 0.02 0.01 -0.00 -0.07 -0.01 0.13 -0.10 -0.08 -0.09 38 1 -0.05 -0.01 -0.04 0.16 -0.02 -0.03 0.33 0.09 0.40 39 1 -0.01 0.00 -0.01 0.12 0.01 0.11 -0.15 0.02 -0.15 40 1 0.02 0.01 0.01 -0.18 0.03 -0.03 0.28 -0.03 0.07 41 1 0.00 -0.00 -0.00 0.14 0.02 0.03 -0.23 0.03 -0.00 42 1 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 43 1 0.03 -0.02 -0.07 -0.01 0.26 -0.05 0.01 0.18 -0.13 44 1 0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.02 0.01 45 1 0.24 0.07 0.15 0.07 -0.33 -0.02 -0.03 -0.06 0.02 46 1 -0.04 0.00 0.27 0.05 -0.32 -0.01 0.00 -0.05 0.02 47 1 -0.02 0.07 -0.37 0.03 -0.31 -0.04 -0.06 -0.10 0.02 48 1 -0.25 0.01 -0.27 0.01 -0.28 -0.03 -0.04 -0.08 0.01 43 44 45 A A A Frequencies -- 610.7453 626.4274 637.8428 Red. masses -- 5.3284 5.5618 3.6658 Frc consts -- 1.1710 1.2859 0.8787 IR Inten -- 8.2907 11.8534 13.0806 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.01 0.05 0.05 -0.01 -0.11 -0.01 -0.01 -0.01 2 9 0.03 -0.04 -0.07 -0.02 -0.04 -0.00 -0.01 0.02 -0.00 3 9 0.00 0.04 0.05 -0.12 0.01 -0.03 -0.05 -0.04 -0.02 4 8 0.06 0.08 0.01 -0.05 0.00 0.01 0.00 0.05 0.02 5 7 -0.03 -0.04 -0.01 -0.01 -0.02 -0.02 -0.05 -0.07 -0.05 6 7 0.02 0.02 -0.08 -0.08 -0.04 0.13 -0.00 0.00 -0.01 7 7 0.03 0.06 0.06 0.01 0.03 0.01 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 0.02 0.00 -0.01 -0.05 -0.01 0.01 0.00 0.00 0.00 10 6 0.02 -0.10 -0.07 -0.00 -0.05 0.00 0.00 -0.10 -0.04 11 6 0.11 -0.03 0.07 -0.13 -0.05 -0.01 0.03 -0.07 0.06 12 6 -0.03 -0.11 -0.16 -0.00 -0.02 -0.01 -0.02 -0.11 -0.12 13 6 -0.02 -0.09 0.02 0.12 -0.02 0.00 0.04 0.02 0.02 14 6 0.00 0.06 0.07 -0.03 -0.04 -0.06 -0.01 0.01 0.02 15 6 0.09 -0.04 -0.01 -0.17 0.21 0.11 -0.00 0.09 0.04 16 6 -0.16 0.29 0.07 0.09 0.15 -0.01 0.04 -0.02 -0.02 17 6 0.05 -0.00 0.05 0.07 -0.05 0.04 0.02 0.11 0.07 18 6 -0.02 0.04 -0.04 0.02 -0.16 0.03 0.01 -0.06 -0.02 19 6 -0.10 -0.03 0.01 0.11 0.07 -0.03 0.05 -0.07 -0.04 20 6 0.05 0.06 0.03 0.03 0.06 0.10 0.06 -0.12 0.02 21 6 0.02 0.06 0.04 0.01 0.02 0.01 0.04 0.08 0.06 22 6 -0.03 -0.01 -0.06 0.04 0.05 0.07 -0.01 0.01 -0.01 23 6 0.07 -0.25 -0.07 -0.02 -0.21 -0.05 -0.08 0.25 0.06 24 6 -0.01 -0.01 0.01 0.01 0.04 -0.01 -0.00 0.01 0.00 25 6 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 26 6 -0.03 -0.02 0.02 0.05 0.06 -0.03 -0.01 0.01 0.01 27 6 0.00 -0.01 0.02 0.00 0.03 -0.02 0.00 0.01 0.00 28 6 -0.04 -0.00 0.00 0.07 -0.02 -0.01 -0.00 -0.01 -0.00 29 6 -0.01 0.00 0.01 0.02 -0.02 -0.02 0.00 -0.01 -0.01 30 6 0.00 -0.01 -0.01 -0.01 0.05 0.01 -0.00 0.02 -0.00 31 6 0.01 0.01 -0.02 -0.02 -0.02 0.05 -0.00 -0.00 -0.00 32 1 0.12 0.02 0.11 -0.17 -0.06 -0.05 0.04 -0.05 0.09 33 1 -0.02 -0.10 -0.28 -0.00 -0.01 -0.08 -0.03 -0.07 -0.23 34 1 0.09 -0.12 -0.13 0.05 0.01 0.02 0.08 -0.10 -0.09 35 1 -0.05 0.12 0.06 0.00 0.02 0.00 -0.04 0.12 0.06 36 1 -0.05 0.21 0.14 0.01 -0.07 -0.13 -0.03 0.14 0.03 37 1 -0.05 -0.01 -0.11 0.00 -0.03 -0.07 -0.03 -0.05 -0.16 38 1 -0.27 -0.01 -0.06 -0.04 0.01 0.10 -0.20 -0.00 0.04 39 1 0.07 0.05 0.09 -0.00 0.04 0.02 0.04 -0.03 0.02 40 1 -0.15 -0.06 -0.06 0.23 0.18 0.12 0.15 -0.32 -0.05 41 1 0.02 0.41 0.10 0.06 0.40 0.15 0.21 -0.51 -0.10 42 1 0.06 0.17 0.12 0.04 0.05 0.04 0.12 0.20 0.16 43 1 0.03 -0.07 -0.11 -0.11 0.36 0.17 -0.04 0.15 0.01 44 1 -0.02 -0.04 -0.05 -0.02 -0.00 -0.01 -0.04 -0.04 -0.05 45 1 -0.02 0.02 0.03 0.07 -0.08 -0.04 0.01 -0.03 0.00 46 1 -0.01 0.02 0.02 0.02 -0.08 -0.03 0.01 -0.02 0.00 47 1 -0.05 0.04 0.01 0.12 -0.15 -0.05 0.01 -0.06 -0.01 48 1 -0.04 0.03 0.01 0.08 -0.14 -0.03 0.01 -0.05 -0.01 46 47 48 A A A Frequencies -- 661.7877 668.6064 686.8895 Red. masses -- 7.5061 4.2412 4.3395 Frc consts -- 1.9369 1.1171 1.2063 IR Inten -- 0.3470 18.0560 7.9312 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 -0.01 0.02 0.04 -0.01 -0.02 -0.03 0.06 5 7 0.02 0.02 0.02 0.18 0.15 0.19 0.01 0.02 0.01 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 -0.06 -0.08 0.04 0.04 0.04 8 7 0.01 0.01 0.01 0.05 0.15 0.09 0.07 0.07 0.07 9 7 0.02 -0.00 0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 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 0.01 -0.00 0.00 0.05 -0.10 -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 -0.02 15 6 -0.02 0.01 0.04 0.01 0.04 0.03 -0.03 0.11 -0.04 16 6 -0.00 -0.01 -0.00 -0.02 0.04 0.01 0.06 0.03 -0.01 17 6 0.00 -0.00 0.00 0.01 0.04 0.02 0.06 0.02 0.02 18 6 0.01 -0.02 0.02 0.01 -0.08 -0.02 -0.05 0.29 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 -0.02 -0.14 -0.10 -0.15 -0.04 -0.05 -0.04 22 6 0.01 0.00 0.05 -0.01 0.01 -0.01 0.01 -0.06 0.01 23 6 0.00 -0.01 -0.00 -0.02 0.05 0.01 -0.03 -0.00 0.00 24 6 0.03 -0.00 0.07 -0.00 -0.00 -0.00 -0.01 0.04 0.00 25 6 -0.00 0.00 -0.00 -0.04 0.01 -0.03 -0.05 -0.08 -0.06 26 6 -0.18 -0.06 0.29 0.01 0.03 -0.01 0.01 -0.10 -0.01 27 6 0.36 0.07 0.05 -0.02 0.01 0.00 0.02 -0.08 -0.01 28 6 -0.30 -0.06 -0.01 0.02 -0.01 -0.00 -0.02 0.06 0.01 29 6 0.21 0.07 -0.25 -0.01 -0.02 0.01 -0.01 0.06 0.00 30 6 -0.03 0.01 -0.06 -0.00 0.02 0.00 0.02 -0.09 -0.01 31 6 -0.14 0.00 -0.27 0.01 -0.00 0.01 -0.00 0.01 -0.01 32 1 -0.03 -0.01 -0.01 0.03 -0.04 0.08 -0.01 0.01 -0.04 33 1 0.01 -0.02 0.01 0.09 -0.26 -0.07 -0.04 -0.05 -0.24 34 1 -0.00 -0.01 -0.00 0.06 -0.14 -0.06 0.07 0.02 -0.01 35 1 -0.01 -0.00 -0.01 -0.03 0.11 0.06 0.02 -0.08 -0.04 36 1 -0.01 -0.00 -0.01 -0.03 0.12 0.03 0.01 -0.08 -0.03 37 1 -0.00 -0.01 -0.02 -0.02 -0.05 -0.15 -0.00 0.04 0.12 38 1 -0.00 0.00 -0.00 -0.08 0.03 0.06 0.02 -0.02 0.04 39 1 0.00 -0.00 0.00 0.02 0.02 0.03 0.05 0.01 0.01 40 1 -0.01 0.01 0.00 0.01 -0.13 -0.03 0.17 -0.00 0.06 41 1 0.00 0.01 0.00 0.07 -0.10 -0.02 0.12 0.00 0.04 42 1 -0.04 -0.04 -0.04 -0.43 -0.33 -0.40 -0.11 -0.15 -0.12 43 1 -0.06 0.03 0.11 -0.04 0.18 0.00 0.10 -0.47 -0.04 44 1 -0.00 -0.00 -0.00 -0.07 -0.06 -0.10 -0.17 -0.21 -0.18 45 1 -0.10 -0.06 0.29 0.01 -0.03 -0.02 -0.02 0.08 0.01 46 1 0.33 0.05 0.09 -0.02 -0.02 -0.00 -0.00 0.05 -0.00 47 1 -0.26 -0.07 -0.06 0.03 -0.07 -0.01 -0.07 0.29 0.04 48 1 0.16 0.04 -0.25 0.00 -0.07 0.01 -0.05 0.28 0.03 49 50 51 A A A Frequencies -- 692.3871 710.7014 717.2997 Red. masses -- 4.0580 4.5087 3.2826 Frc consts -- 1.1462 1.3418 0.9951 IR Inten -- 29.4637 14.3584 0.1584 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 -0.00 -0.07 -0.01 -0.00 0.02 2 9 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.00 0.02 0.01 3 9 -0.02 -0.01 -0.01 0.10 0.01 0.02 -0.01 0.00 0.00 4 8 -0.00 0.01 0.01 0.02 0.03 -0.08 0.01 0.03 -0.02 5 7 0.08 0.06 0.08 -0.02 -0.03 -0.03 0.01 -0.03 -0.00 6 7 0.02 -0.08 -0.01 -0.07 -0.12 0.06 0.04 0.01 -0.04 7 7 -0.15 -0.14 -0.13 0.01 0.03 0.01 -0.01 0.02 0.01 8 7 -0.14 -0.13 -0.14 -0.00 0.02 0.01 -0.02 0.02 -0.01 9 7 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.01 -0.00 -0.01 10 6 -0.03 -0.02 -0.02 0.13 -0.03 0.03 0.00 -0.02 -0.02 11 6 -0.01 0.00 -0.00 0.12 -0.06 0.03 -0.02 -0.09 0.06 12 6 0.03 -0.06 -0.02 0.09 0.03 0.14 0.04 -0.09 -0.03 13 6 0.02 -0.03 -0.01 -0.01 -0.09 -0.00 -0.06 0.24 0.06 14 6 -0.00 0.00 -0.00 0.01 -0.03 -0.02 -0.00 -0.01 0.02 15 6 -0.02 0.07 0.00 -0.06 0.16 0.18 0.03 0.05 -0.02 16 6 0.01 0.03 0.00 -0.08 0.05 0.03 0.04 -0.19 -0.04 17 6 0.02 0.02 0.01 -0.11 0.00 0.00 0.03 -0.07 -0.02 18 6 -0.02 0.11 0.02 -0.07 0.11 -0.02 0.01 0.03 0.00 19 6 0.02 -0.01 -0.01 -0.06 -0.04 0.00 -0.02 0.06 0.02 20 6 0.03 -0.02 0.02 -0.08 -0.03 -0.09 -0.01 0.11 0.03 21 6 0.04 0.07 0.04 0.00 0.01 -0.01 -0.00 0.03 -0.01 22 6 0.01 -0.03 0.00 0.03 -0.10 -0.04 0.01 -0.09 -0.01 23 6 -0.02 0.02 0.01 0.03 0.04 0.00 0.02 -0.10 -0.02 24 6 -0.00 0.02 0.00 -0.02 0.07 0.01 -0.01 0.05 0.00 25 6 0.13 0.18 0.14 -0.03 -0.00 -0.01 -0.02 0.02 -0.01 26 6 0.01 -0.04 -0.00 0.04 -0.06 -0.01 -0.00 -0.03 0.00 27 6 0.01 -0.03 -0.00 0.03 -0.07 0.01 -0.00 -0.05 -0.01 28 6 -0.01 0.03 0.00 0.02 0.06 -0.00 -0.02 0.04 0.01 29 6 -0.00 0.03 0.00 -0.00 0.06 0.01 -0.02 0.04 0.01 30 6 0.01 -0.04 -0.00 0.02 -0.09 -0.01 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 -0.04 0.03 -0.05 0.13 33 1 0.06 -0.15 -0.08 0.04 0.12 0.35 0.04 -0.10 0.01 34 1 0.06 -0.06 -0.01 -0.07 0.01 0.07 0.01 -0.14 -0.07 35 1 -0.01 0.00 -0.00 -0.11 -0.05 -0.14 0.00 0.17 0.13 36 1 -0.01 0.01 0.00 -0.11 0.18 0.18 0.02 0.07 -0.05 37 1 -0.01 -0.00 -0.01 -0.11 -0.13 -0.19 0.03 -0.04 -0.16 38 1 0.03 0.02 0.06 -0.01 0.03 0.01 -0.07 0.02 0.01 39 1 0.02 0.04 0.02 -0.12 0.07 0.02 0.09 -0.30 -0.07 40 1 0.05 -0.04 0.01 -0.15 -0.13 -0.11 -0.08 0.32 0.08 41 1 0.05 -0.01 0.01 -0.15 -0.02 -0.06 0.02 -0.05 -0.01 42 1 0.10 0.20 0.14 0.00 0.01 -0.01 -0.03 0.05 -0.01 43 1 0.03 -0.14 -0.01 -0.09 0.41 0.03 -0.11 0.61 0.06 44 1 0.40 0.48 0.42 -0.06 -0.04 -0.05 -0.01 0.01 -0.02 45 1 -0.00 0.02 0.00 0.06 -0.05 -0.01 -0.01 -0.10 -0.01 46 1 -0.00 0.01 0.00 0.02 -0.04 0.01 -0.00 -0.06 -0.01 47 1 -0.02 0.12 0.01 0.00 0.19 -0.00 -0.03 0.09 0.02 48 1 -0.02 0.11 0.01 -0.04 0.21 0.02 -0.03 0.12 0.02 52 53 54 A A A Frequencies -- 723.7321 752.3079 761.1607 Red. masses -- 1.9149 7.3269 3.1004 Frc consts -- 0.5910 2.4432 1.0583 IR Inten -- 51.9153 3.2798 28.7673 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.02 0.01 0.00 0.02 0.00 0.00 -0.00 2 9 -0.00 -0.01 0.01 -0.04 0.04 -0.21 0.00 -0.00 0.01 3 9 -0.02 -0.01 -0.00 0.18 0.04 0.00 -0.01 -0.00 -0.00 4 8 -0.01 -0.02 0.02 0.01 -0.01 0.04 -0.01 -0.01 0.01 5 7 -0.00 0.02 0.00 0.02 -0.01 0.01 0.00 -0.02 -0.00 6 7 0.01 0.07 -0.00 0.02 0.02 -0.02 -0.02 0.05 0.01 7 7 0.01 -0.02 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 8 7 0.02 -0.02 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 9 7 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 10 6 -0.03 0.03 0.00 -0.02 -0.00 -0.02 0.00 -0.01 0.00 11 6 -0.04 0.04 -0.03 -0.08 0.04 -0.03 0.01 0.02 -0.02 12 6 -0.05 0.05 -0.02 0.00 -0.07 -0.05 0.03 -0.04 0.01 13 6 0.02 -0.08 -0.03 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 -0.08 -0.05 -0.00 -0.02 -0.08 0.00 -0.03 0.00 16 6 -0.00 0.07 0.01 0.08 0.02 -0.03 -0.00 -0.00 0.00 17 6 0.02 0.03 0.00 -0.32 -0.17 0.38 0.01 0.01 -0.01 18 6 0.01 -0.02 0.01 0.01 -0.01 0.02 0.03 -0.18 -0.02 19 6 0.02 -0.02 -0.01 0.18 0.07 -0.14 -0.00 -0.00 0.00 20 6 0.03 -0.04 0.01 -0.16 -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 -0.11 -0.00 -0.00 -0.00 0.02 -0.03 0.13 0.01 23 6 -0.01 0.03 0.01 0.03 0.02 -0.03 -0.00 -0.00 0.00 24 6 -0.01 0.06 0.01 -0.00 0.01 0.00 -0.04 0.21 0.02 25 6 0.02 -0.01 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 26 6 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.02 -0.07 -0.01 27 6 0.01 -0.04 -0.01 0.00 -0.00 -0.00 0.02 -0.07 -0.01 28 6 -0.01 0.04 0.01 -0.01 0.01 -0.00 -0.02 0.11 0.01 29 6 -0.01 0.04 0.00 0.00 0.01 -0.00 -0.02 0.11 0.01 30 6 0.02 -0.08 -0.01 0.00 -0.01 -0.00 0.04 -0.20 -0.02 31 6 -0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.06 0.01 32 1 -0.03 0.04 -0.02 -0.05 0.05 0.00 -0.00 0.01 -0.03 33 1 -0.04 0.04 -0.08 0.02 -0.11 -0.09 0.03 -0.04 0.00 34 1 -0.01 0.07 0.00 0.04 -0.09 -0.05 0.03 -0.04 0.01 35 1 0.04 -0.02 0.02 0.05 0.03 0.07 -0.00 -0.03 -0.03 36 1 0.04 -0.10 -0.07 0.05 -0.10 -0.10 -0.01 0.00 0.03 37 1 0.04 0.06 0.12 0.06 0.08 0.12 -0.01 0.02 0.05 38 1 0.03 -0.01 -0.03 0.06 0.01 0.05 0.00 -0.01 0.01 39 1 -0.00 0.12 0.02 -0.32 -0.13 0.41 0.01 -0.00 -0.02 40 1 0.06 -0.10 -0.01 0.24 0.07 -0.10 -0.01 0.00 0.00 41 1 0.02 0.04 0.02 0.06 0.06 -0.06 -0.01 -0.01 0.00 42 1 0.02 -0.03 0.01 -0.02 0.03 -0.00 -0.01 0.02 -0.01 43 1 -0.17 0.86 0.11 -0.01 0.02 0.03 0.12 -0.60 -0.07 44 1 0.02 -0.00 0.02 -0.00 0.01 -0.01 -0.01 0.00 -0.01 45 1 0.02 -0.15 -0.02 -0.00 -0.03 -0.01 0.09 -0.44 -0.05 46 1 0.02 -0.09 -0.01 0.01 -0.02 -0.01 0.09 -0.44 -0.05 47 1 -0.02 0.07 0.01 -0.01 0.00 0.00 -0.01 0.05 0.00 48 1 -0.02 0.11 0.01 0.01 0.01 -0.00 -0.01 0.04 0.01 55 56 57 A A A Frequencies -- 769.6938 771.7528 783.3217 Red. masses -- 4.6680 2.9477 6.6675 Frc consts -- 1.6294 1.0344 2.4104 IR Inten -- 1.8170 16.9375 8.3467 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.01 0.03 -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 -0.01 -0.03 -0.00 -0.04 -0.06 0.09 -0.00 -0.01 0.00 5 7 0.02 -0.14 -0.03 0.02 -0.02 0.01 0.00 -0.03 -0.01 6 7 0.03 0.01 -0.03 -0.08 0.00 0.08 0.01 -0.01 0.11 7 7 -0.03 0.10 0.01 -0.01 0.02 -0.00 -0.01 0.02 0.00 8 7 -0.07 0.09 -0.01 -0.02 0.02 -0.01 -0.01 0.02 -0.00 9 7 -0.02 -0.00 0.01 -0.01 -0.00 0.00 0.19 0.05 -0.08 10 6 0.05 -0.03 0.01 -0.03 -0.01 0.01 -0.00 0.00 0.00 11 6 -0.13 0.10 -0.08 0.16 0.16 -0.10 -0.07 0.02 -0.02 12 6 0.25 -0.24 0.17 0.00 -0.10 -0.06 0.05 -0.04 0.04 13 6 0.01 -0.07 -0.04 -0.02 0.06 0.01 0.00 -0.02 -0.01 14 6 -0.03 0.07 0.04 0.04 0.07 0.02 -0.02 0.01 -0.01 15 6 -0.03 -0.01 -0.14 0.00 -0.12 0.13 -0.03 -0.01 0.06 16 6 -0.02 0.04 0.01 0.03 -0.03 -0.01 -0.00 0.01 0.00 17 6 0.03 0.02 -0.06 0.00 0.00 -0.01 0.00 -0.01 -0.00 18 6 -0.01 0.02 0.05 -0.04 0.01 -0.04 0.16 0.04 -0.07 19 6 -0.03 -0.02 0.02 0.03 0.01 -0.00 0.00 -0.00 -0.00 20 6 0.01 -0.04 -0.02 -0.01 0.03 0.01 0.00 -0.02 -0.00 21 6 0.01 0.07 -0.07 0.00 0.02 -0.01 0.00 0.01 -0.01 22 6 -0.01 -0.03 0.05 0.01 -0.02 -0.05 0.06 0.02 -0.11 23 6 -0.01 0.03 0.01 0.00 -0.03 -0.00 -0.00 0.01 0.00 24 6 -0.02 -0.03 0.01 -0.00 -0.02 0.00 0.19 0.04 -0.08 25 6 -0.09 0.07 -0.03 -0.02 0.02 -0.01 -0.02 0.01 -0.00 26 6 -0.01 0.01 -0.03 0.01 0.01 -0.00 0.01 -0.04 0.31 27 6 0.03 0.01 0.01 0.01 0.01 0.02 -0.22 -0.02 -0.19 28 6 -0.00 -0.01 -0.03 0.02 -0.00 -0.01 0.01 -0.03 0.23 29 6 0.03 -0.01 0.01 0.00 -0.01 0.01 -0.17 -0.02 -0.16 30 6 0.01 0.03 -0.00 -0.00 0.02 -0.00 -0.11 -0.02 0.05 31 6 -0.02 -0.01 0.00 -0.00 -0.00 0.01 0.14 0.03 -0.06 32 1 -0.13 0.17 -0.03 0.07 -0.00 -0.27 -0.12 0.04 -0.05 33 1 0.24 -0.22 0.20 0.03 -0.14 -0.20 0.05 -0.04 0.04 34 1 0.19 -0.28 0.14 0.11 -0.10 -0.02 0.04 -0.05 0.03 35 1 0.09 0.04 0.13 -0.07 -0.37 -0.33 0.03 -0.00 0.03 36 1 0.08 -0.15 -0.13 -0.12 0.08 0.38 0.03 -0.09 -0.08 37 1 0.09 0.19 0.28 -0.16 0.07 0.30 0.03 0.05 0.08 38 1 0.01 -0.02 0.02 0.09 -0.03 0.07 0.01 -0.01 -0.01 39 1 -0.03 0.19 -0.03 0.04 -0.15 -0.04 -0.02 0.08 0.02 40 1 -0.03 -0.09 -0.01 0.05 0.07 0.04 0.01 -0.03 -0.01 41 1 -0.08 0.15 0.04 0.03 -0.15 -0.03 -0.02 0.09 0.02 42 1 -0.04 0.17 -0.03 -0.03 0.03 -0.02 -0.00 0.03 -0.00 43 1 -0.04 0.13 0.07 -0.04 0.21 -0.02 -0.02 -0.01 -0.04 44 1 -0.10 0.02 -0.08 -0.01 0.02 -0.01 -0.02 0.00 -0.01 45 1 0.01 0.07 -0.03 0.03 0.03 0.00 -0.30 -0.07 0.28 46 1 0.04 0.08 -0.02 -0.00 0.04 0.02 -0.43 -0.09 0.11 47 1 -0.02 -0.00 -0.01 0.02 -0.01 -0.02 0.11 0.02 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 -- 823.4101 833.5710 840.2963 Red. masses -- 1.4211 1.4217 1.3986 Frc consts -- 0.5677 0.5820 0.5818 IR Inten -- 1.6710 73.6109 14.2232 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 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 13 6 -0.02 0.07 0.02 -0.01 0.04 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 -0.13 -0.03 0.00 -0.00 -0.00 20 6 0.03 -0.10 -0.02 0.02 -0.06 -0.01 0.00 -0.00 -0.00 21 6 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -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 -0.02 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 -0.01 27 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.02 0.00 28 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.09 -0.01 29 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.03 0.00 30 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 32 1 0.03 -0.03 -0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 34 1 -0.00 -0.03 -0.03 -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 0.02 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 -0.01 -0.04 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 39 1 -0.10 0.42 0.09 -0.03 0.13 0.03 -0.00 0.00 0.00 40 1 0.11 -0.50 -0.12 -0.16 0.80 0.19 -0.00 0.00 0.00 41 1 -0.13 0.66 0.16 -0.09 0.45 0.11 -0.00 0.00 0.00 42 1 -0.03 -0.03 -0.03 0.03 0.04 0.04 -0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.05 0.01 44 1 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 45 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.13 0.66 0.07 46 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.21 -0.02 47 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.12 0.63 0.07 48 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.04 -0.21 -0.02 61 62 63 A A A Frequencies -- 844.5622 861.1169 877.8131 Red. masses -- 1.3633 1.5617 4.9488 Frc consts -- 0.5729 0.6823 2.2468 IR Inten -- 16.9204 29.3597 40.6771 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.16 -0.03 -0.01 2 9 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 7 0.02 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.00 6 7 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.05 -0.00 0.09 7 7 0.01 0.01 0.01 -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 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 -0.01 0.01 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 11 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 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 0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 21 6 -0.09 -0.10 -0.10 -0.00 -0.00 0.00 0.01 0.00 -0.01 22 6 0.00 0.00 -0.00 -0.00 0.02 0.00 0.35 0.08 -0.11 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.00 0.00 0.00 -0.02 0.12 0.01 0.04 0.01 -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 0.01 -0.03 -0.00 -0.05 0.00 -0.09 27 6 0.00 0.00 0.00 0.02 -0.10 -0.01 0.04 -0.00 0.12 28 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.12 -0.01 -0.10 29 6 0.00 0.00 0.00 0.02 -0.11 -0.01 -0.00 -0.02 0.16 30 6 0.00 0.00 -0.00 -0.01 0.07 0.01 0.03 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 0.04 35 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.05 0.08 36 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.13 -0.18 37 1 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.06 0.03 0.01 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.03 39 1 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 40 1 0.02 -0.07 -0.02 -0.00 0.00 0.00 0.02 -0.01 0.00 41 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.07 -0.01 42 1 0.50 0.61 0.57 0.00 0.00 0.00 -0.00 0.00 -0.01 43 1 0.00 0.00 -0.00 0.01 -0.04 -0.01 0.61 0.14 -0.30 44 1 0.06 0.07 0.06 0.00 0.00 0.00 -0.01 -0.01 -0.01 45 1 0.00 0.00 -0.00 -0.01 0.07 0.01 0.04 0.02 -0.09 46 1 0.00 -0.00 0.00 -0.11 0.59 0.07 0.06 -0.01 0.11 47 1 -0.00 0.00 0.00 -0.02 0.08 0.01 -0.20 -0.04 0.00 48 1 -0.00 -0.00 0.00 -0.14 0.74 0.08 -0.15 -0.05 0.15 64 65 66 A A A Frequencies -- 885.9089 919.5147 923.9649 Red. masses -- 1.3807 2.5834 4.9632 Frc consts -- 0.6384 1.2869 2.4965 IR Inten -- 6.0416 16.8423 3.5779 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 0.09 0.05 -0.14 0.02 0.01 -0.04 5 7 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.02 0.00 0.04 -0.12 0.00 -0.23 7 7 0.02 0.02 0.01 0.04 0.02 -0.06 0.01 0.01 -0.02 8 7 0.01 0.02 0.02 -0.02 0.00 0.01 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 10 6 -0.00 -0.00 -0.00 -0.13 -0.04 -0.02 -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 -0.06 0.20 -0.04 -0.01 0.05 13 6 0.00 -0.00 -0.00 -0.04 0.01 -0.00 -0.01 0.01 0.00 14 6 -0.00 0.00 0.00 0.02 0.01 0.03 0.04 0.03 0.03 15 6 0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.02 -0.01 -0.04 16 6 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.00 -0.01 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.02 0.00 -0.01 -0.16 -0.04 0.08 19 6 -0.00 -0.00 -0.00 0.04 0.01 -0.01 0.01 0.00 -0.00 20 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.01 -0.01 0.00 21 6 0.01 0.02 0.01 0.03 0.00 -0.04 0.01 -0.00 -0.01 22 6 0.00 0.00 -0.00 -0.05 -0.01 -0.04 0.31 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 -0.02 0.03 25 6 -0.09 -0.11 -0.10 -0.01 0.00 0.02 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.04 -0.00 0.07 27 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.00 -0.06 28 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.09 0.01 0.08 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.02 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 -0.02 0.02 -0.13 -0.09 33 1 -0.00 0.00 -0.02 -0.07 0.02 -0.47 -0.03 0.02 -0.13 34 1 0.02 0.01 0.02 0.41 0.26 0.54 0.11 0.07 0.14 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 -0.04 -0.03 -0.04 -0.10 -0.02 0.04 38 1 -0.00 0.00 -0.00 0.10 0.06 -0.12 0.01 0.01 -0.02 39 1 -0.00 -0.00 -0.00 0.05 -0.03 0.06 0.01 -0.03 0.01 40 1 -0.00 0.00 -0.00 0.08 0.02 0.03 0.02 0.00 0.00 41 1 0.00 -0.00 -0.00 0.07 0.05 0.02 0.01 0.04 0.01 42 1 -0.06 -0.08 -0.07 0.09 -0.03 -0.03 0.02 -0.01 -0.00 43 1 0.00 0.00 -0.00 -0.10 -0.01 -0.01 0.61 0.12 0.04 44 1 0.51 0.61 0.57 -0.09 -0.02 0.01 -0.03 -0.00 0.00 45 1 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.09 0.01 0.08 46 1 0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 0.00 -0.07 47 1 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.15 0.04 0.01 48 1 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.10 0.03 -0.12 67 68 69 A A A Frequencies -- 957.2863 964.5106 965.8999 Red. masses -- 1.3732 1.3083 5.5580 Frc consts -- 0.7414 0.7171 3.0552 IR Inten -- 2.6491 0.0886 22.6722 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 0.00 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 0.02 -0.05 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 -0.02 -0.00 0.00 0.00 -0.00 -0.02 -0.03 0.04 13 6 -0.01 0.00 -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 0.04 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 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 17 6 0.03 -0.12 -0.03 -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 -0.04 -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 0.01 0.00 -0.00 25 6 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.04 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 -0.01 -0.01 -0.00 -0.00 29 6 0.00 0.00 -0.01 -0.00 0.00 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 0.02 -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 0.00 0.06 37 1 -0.00 -0.06 -0.10 0.00 -0.00 -0.00 -0.02 0.05 0.11 38 1 0.02 -0.01 -0.11 0.00 0.00 -0.00 -0.09 -0.01 0.05 39 1 -0.21 0.78 0.14 0.00 -0.01 -0.00 -0.11 0.30 0.03 40 1 -0.02 0.08 -0.01 0.00 -0.00 0.00 -0.04 0.03 -0.03 41 1 0.13 -0.47 -0.10 -0.00 0.00 0.00 0.03 -0.16 -0.02 42 1 0.02 -0.00 -0.02 0.00 -0.00 -0.00 -0.42 0.17 0.17 43 1 -0.00 0.00 0.00 0.01 -0.04 -0.01 -0.00 -0.00 -0.00 44 1 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.29 0.33 -0.04 45 1 0.00 -0.00 0.00 0.13 -0.63 -0.07 0.00 -0.01 -0.00 46 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 47 1 0.01 0.00 0.00 -0.14 0.72 0.08 -0.01 0.01 0.00 48 1 0.00 0.00 -0.00 -0.01 0.04 0.00 -0.00 -0.00 0.01 70 71 72 A A A Frequencies -- 981.1623 984.5524 987.1191 Red. masses -- 2.6304 1.3094 2.5305 Frc consts -- 1.4919 0.7478 1.4528 IR Inten -- 28.1778 0.2074 44.4384 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 2 9 -0.02 0.01 -0.06 -0.00 0.00 -0.00 0.03 -0.01 0.07 3 9 -0.06 -0.01 -0.02 -0.00 -0.00 -0.00 0.07 0.01 0.03 4 8 -0.01 -0.02 0.03 0.00 -0.00 0.00 -0.03 -0.03 0.03 5 7 -0.01 -0.05 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.02 6 7 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.02 7 7 -0.03 0.03 0.01 -0.00 0.00 0.00 0.01 0.02 -0.03 8 7 0.04 -0.01 -0.02 0.00 0.00 -0.00 0.01 -0.01 -0.00 9 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.11 0.16 -0.02 -0.00 0.00 0.00 0.00 0.08 -0.01 11 6 0.05 0.07 0.07 0.00 0.00 0.00 0.03 0.08 0.04 12 6 0.05 -0.03 0.02 0.00 -0.00 -0.00 -0.04 -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 -0.12 -0.06 -0.00 -0.00 -0.00 -0.02 -0.09 -0.06 15 6 0.04 -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 0.10 0.00 -0.00 0.00 -0.05 0.03 -0.16 20 6 0.02 0.02 -0.10 0.00 0.00 -0.00 -0.00 -0.06 0.17 21 6 0.01 -0.01 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 22 6 -0.01 -0.01 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 23 6 0.04 -0.00 0.02 0.00 -0.00 0.00 -0.05 -0.01 -0.04 24 6 -0.02 -0.01 0.01 -0.00 0.02 0.00 -0.02 -0.00 0.01 25 6 -0.02 0.04 -0.03 -0.00 0.00 -0.00 -0.01 0.01 -0.00 26 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 27 6 -0.00 0.00 -0.00 0.02 -0.12 -0.01 -0.00 -0.00 -0.00 28 6 0.02 0.00 0.01 0.00 -0.01 -0.00 0.02 0.00 0.01 29 6 0.00 -0.00 -0.02 -0.02 0.10 0.01 0.00 0.00 -0.02 30 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 32 1 0.04 0.29 0.20 0.00 0.00 0.00 -0.02 0.34 0.17 33 1 0.07 -0.10 0.02 0.00 -0.00 0.00 -0.02 -0.02 -0.20 34 1 0.03 -0.16 -0.04 -0.00 -0.00 -0.00 0.16 -0.07 0.08 35 1 -0.04 0.15 0.05 0.00 0.00 0.00 0.01 0.12 0.08 36 1 0.03 0.06 -0.17 0.00 -0.00 -0.00 0.05 -0.04 -0.23 37 1 0.07 -0.21 -0.43 0.00 -0.00 -0.01 0.09 -0.10 -0.26 38 1 0.17 0.00 -0.23 0.00 0.00 -0.00 0.12 0.00 -0.07 39 1 0.28 -0.22 0.17 0.01 -0.00 0.01 -0.23 -0.22 -0.32 40 1 0.25 -0.04 0.26 0.01 -0.00 0.01 -0.28 0.02 -0.37 41 1 0.03 0.11 -0.09 0.00 0.00 -0.00 -0.04 0.05 0.21 42 1 -0.08 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 0.01 0.01 0.00 -0.01 -0.00 0.01 0.00 0.00 46 1 0.01 -0.02 -0.01 -0.14 0.73 0.09 0.00 0.01 -0.01 47 1 0.03 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 48 1 0.01 0.03 -0.02 0.12 -0.63 -0.07 0.01 -0.00 -0.02 73 74 75 A A A Frequencies -- 1008.0956 1029.9129 1034.9395 Red. masses -- 2.6690 2.6966 3.1376 Frc consts -- 1.5981 1.6853 1.9800 IR Inten -- 48.9773 75.3093 4.0004 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 -0.02 0.02 0.01 -0.10 -0.02 0.00 -0.05 7 7 0.06 0.02 -0.08 -0.08 -0.02 0.11 0.09 0.04 -0.13 8 7 -0.01 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.02 9 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 10 6 0.17 -0.10 0.03 -0.04 0.04 0.14 0.00 0.07 0.03 11 6 0.02 0.10 0.00 -0.04 -0.01 0.13 -0.02 -0.03 0.03 12 6 -0.11 -0.06 -0.01 -0.02 -0.03 -0.04 0.01 -0.03 -0.01 13 6 0.06 0.06 0.04 0.01 -0.02 0.01 0.02 -0.01 -0.00 14 6 -0.09 -0.03 -0.06 -0.05 0.04 -0.13 0.02 0.01 -0.01 15 6 0.04 0.01 0.06 0.09 0.02 0.14 -0.01 0.00 0.01 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 17 6 0.00 -0.03 0.00 0.00 0.01 -0.01 -0.00 0.01 0.00 18 6 -0.03 -0.00 -0.00 0.00 0.00 -0.01 0.03 0.00 0.00 19 6 -0.05 -0.04 0.10 0.00 0.00 -0.01 -0.01 -0.00 0.01 20 6 -0.03 0.03 -0.13 -0.01 -0.00 -0.00 -0.01 0.00 -0.02 21 6 -0.02 0.00 0.02 0.06 -0.00 -0.06 -0.07 0.01 0.06 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 -0.02 0.02 -0.02 0.03 -0.01 0.02 -0.03 0.01 26 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 -0.01 0.16 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.09 -0.00 -0.14 28 6 0.02 0.00 0.01 -0.01 -0.00 -0.01 -0.11 -0.00 -0.16 29 6 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.05 -0.01 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 -0.32 -0.03 -0.06 -0.13 -0.06 33 1 -0.13 0.11 -0.29 0.01 -0.12 -0.10 0.01 -0.03 -0.03 34 1 0.22 0.04 0.16 -0.01 0.01 -0.02 0.08 -0.19 -0.07 35 1 0.13 0.08 0.17 0.15 -0.36 -0.19 -0.01 -0.09 -0.10 36 1 0.11 -0.27 -0.41 0.05 -0.43 -0.18 -0.03 0.01 0.09 37 1 0.17 0.12 0.08 -0.01 0.20 0.43 -0.05 -0.01 0.04 38 1 -0.10 -0.02 0.16 0.00 0.03 -0.06 0.05 0.01 -0.08 39 1 0.01 0.18 0.10 0.01 -0.04 -0.02 0.01 -0.05 -0.01 40 1 -0.01 -0.02 0.16 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 -0.01 42 1 0.00 -0.01 0.02 0.09 -0.01 -0.06 -0.14 0.06 0.06 43 1 0.02 0.00 -0.01 -0.15 -0.05 0.13 -0.12 -0.04 0.13 44 1 -0.09 0.01 0.06 0.13 -0.02 -0.09 -0.16 0.03 0.10 45 1 0.01 -0.00 0.00 -0.02 -0.01 -0.00 0.33 0.04 0.19 46 1 0.01 -0.00 -0.01 0.01 0.00 -0.03 0.07 0.06 -0.38 47 1 0.02 0.00 0.01 -0.00 0.00 -0.02 0.04 0.05 -0.38 48 1 0.00 0.01 -0.02 0.00 0.00 0.01 0.32 0.04 0.22 76 77 78 A A A Frequencies -- 1037.5295 1066.6944 1068.6041 Red. masses -- 3.0584 2.6787 2.5915 Frc consts -- 1.9397 1.7958 1.7435 IR Inten -- 33.6951 40.9051 57.4200 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 2 9 -0.00 0.00 -0.00 0.00 -0.01 0.03 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 4 8 -0.00 -0.02 0.01 -0.04 -0.03 0.03 0.00 0.01 -0.03 5 7 0.05 0.00 -0.03 0.01 -0.01 0.02 0.01 -0.01 0.01 6 7 -0.02 -0.01 0.02 -0.03 -0.00 -0.05 0.04 -0.01 0.17 7 7 -0.14 -0.06 0.20 -0.05 -0.01 0.05 -0.02 -0.00 0.02 8 7 0.02 0.01 -0.03 0.00 0.01 -0.01 -0.00 0.00 -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 -0.11 -0.07 0.08 0.13 0.01 0.00 0.12 0.13 11 6 0.04 0.07 -0.05 -0.05 -0.04 -0.00 0.04 -0.06 0.02 12 6 -0.04 0.05 0.03 -0.09 -0.05 -0.00 -0.04 -0.05 -0.04 13 6 -0.02 0.03 0.00 0.13 0.01 -0.00 0.08 -0.01 0.01 14 6 -0.01 -0.04 0.02 0.08 -0.01 0.03 -0.01 0.01 0.00 15 6 -0.01 -0.02 -0.02 -0.07 0.00 -0.05 -0.04 0.02 -0.14 16 6 0.00 -0.01 0.01 0.00 0.01 -0.05 0.00 0.01 -0.02 17 6 0.00 -0.01 0.00 -0.02 -0.00 0.03 -0.01 0.01 0.00 18 6 -0.02 -0.00 0.00 0.08 0.02 -0.01 -0.07 -0.02 0.03 19 6 0.01 0.00 -0.00 -0.09 -0.04 0.08 -0.04 -0.01 0.03 20 6 0.01 0.00 0.01 -0.01 0.02 -0.09 -0.02 0.01 -0.05 21 6 0.11 -0.01 -0.10 0.08 -0.01 -0.07 0.03 -0.00 -0.03 22 6 0.01 -0.00 0.01 0.03 0.00 0.03 -0.02 0.00 -0.07 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 6 -0.01 -0.00 0.00 0.08 0.02 -0.04 -0.08 -0.02 0.04 25 6 -0.04 0.05 -0.02 -0.03 0.03 -0.01 -0.01 0.01 -0.00 26 6 0.04 -0.01 0.11 -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 -0.03 -0.00 -0.03 28 6 -0.05 0.00 -0.09 -0.03 -0.01 -0.00 0.03 0.01 0.01 29 6 0.04 -0.00 0.09 -0.02 -0.01 0.03 0.03 0.01 -0.04 30 6 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.02 0.32 0.09 -0.20 -0.01 -0.12 0.26 -0.20 0.12 33 1 -0.04 0.07 -0.01 -0.11 0.08 -0.28 -0.03 -0.06 -0.18 34 1 -0.08 0.29 0.14 0.21 -0.10 0.07 0.10 -0.12 -0.03 35 1 -0.02 0.19 0.15 -0.12 -0.00 -0.13 0.04 -0.02 0.03 36 1 0.02 0.08 -0.10 -0.08 0.25 0.29 0.01 -0.04 -0.01 37 1 0.08 -0.05 -0.18 -0.11 -0.15 -0.17 0.01 0.04 0.08 38 1 -0.06 -0.02 0.12 0.10 -0.00 -0.13 0.09 0.02 -0.16 39 1 -0.02 0.08 0.03 -0.09 -0.07 -0.06 -0.04 -0.06 -0.06 40 1 0.01 0.01 0.00 -0.07 -0.04 0.10 -0.04 -0.02 0.03 41 1 0.03 -0.01 0.00 0.14 0.07 -0.13 -0.03 0.02 -0.05 42 1 0.24 -0.10 -0.10 0.17 -0.06 -0.06 0.05 -0.01 -0.02 43 1 0.06 0.02 -0.04 -0.28 -0.09 0.29 0.50 0.15 -0.50 44 1 0.25 -0.04 -0.16 0.07 -0.00 -0.06 0.04 -0.01 -0.03 45 1 0.25 0.04 0.13 -0.17 -0.03 -0.06 0.21 0.04 0.06 46 1 0.05 0.04 -0.26 -0.03 -0.02 0.13 0.01 0.01 -0.10 47 1 0.06 0.04 -0.24 -0.07 -0.02 0.05 0.05 0.01 -0.02 48 1 0.23 0.03 0.11 -0.12 -0.03 0.02 0.14 0.03 -0.03 79 80 81 A A A Frequencies -- 1110.7123 1125.9100 1130.7478 Red. masses -- 2.0052 1.7148 2.7821 Frc consts -- 1.4575 1.2807 2.0958 IR Inten -- 26.0583 20.4735 74.2067 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.01 -0.01 0.04 0.01 -0.01 0.03 0.01 -0.00 0.03 3 9 0.03 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.01 4 8 -0.01 -0.01 0.03 0.02 0.01 -0.02 0.04 0.03 -0.07 5 7 -0.01 -0.01 -0.00 0.00 0.00 -0.02 0.02 0.01 -0.05 6 7 0.08 0.02 -0.01 -0.07 -0.01 0.01 -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 0.18 0.13 12 6 0.03 0.03 0.04 0.03 0.01 -0.01 0.03 -0.00 -0.04 13 6 0.02 0.02 -0.07 0.01 0.01 -0.03 0.02 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 0.02 -0.08 -0.01 0.01 -0.05 -0.02 0.01 -0.05 17 6 -0.06 -0.02 0.04 -0.04 -0.01 0.01 -0.01 -0.00 -0.00 18 6 -0.03 -0.01 0.02 -0.00 0.00 -0.03 0.02 0.01 0.01 19 6 -0.06 -0.03 0.06 -0.03 -0.01 0.02 -0.02 -0.01 0.00 20 6 0.05 0.01 -0.02 0.03 0.01 -0.01 -0.00 0.00 -0.02 21 6 -0.00 -0.00 0.00 -0.03 0.00 0.02 -0.06 0.01 0.05 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 -0.02 24 6 -0.04 -0.01 0.04 0.01 0.01 -0.04 0.03 0.01 -0.01 25 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.02 -0.02 0.00 26 6 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.01 0.00 -0.01 27 6 -0.02 -0.00 -0.02 0.03 0.00 0.01 -0.00 -0.00 0.01 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 -0.12 0.34 -0.05 0.11 0.03 0.21 0.23 33 1 0.03 0.03 0.06 0.07 -0.15 0.01 0.11 -0.29 0.01 34 1 -0.04 0.02 0.02 -0.09 0.07 -0.02 -0.17 0.25 0.02 35 1 -0.01 -0.10 -0.10 0.09 0.13 0.24 -0.13 -0.14 -0.33 36 1 -0.02 -0.03 0.06 0.06 -0.10 -0.21 -0.06 0.16 0.19 37 1 -0.06 0.01 0.06 0.14 0.11 0.07 -0.14 -0.21 -0.23 38 1 -0.01 -0.01 0.06 0.06 0.02 -0.07 -0.12 0.01 0.17 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 0.25 0.15 -0.01 0.20 0.19 -0.01 0.20 41 1 0.67 0.19 -0.19 0.42 0.12 -0.12 0.15 0.05 -0.06 42 1 0.01 -0.00 0.00 -0.07 0.04 0.03 -0.18 0.10 0.05 43 1 0.21 0.07 -0.24 -0.22 -0.08 0.25 0.02 0.03 -0.01 44 1 -0.03 0.01 0.01 0.03 -0.01 -0.01 0.05 -0.03 -0.01 45 1 0.13 0.03 0.01 -0.20 -0.04 0.01 0.01 0.01 -0.01 46 1 -0.01 0.00 -0.04 0.10 0.03 -0.09 -0.06 -0.03 0.10 47 1 -0.01 -0.01 0.04 0.11 0.04 -0.13 -0.06 -0.02 0.04 48 1 0.10 0.02 -0.02 -0.20 -0.04 0.02 0.04 0.01 0.01 82 83 84 A A A Frequencies -- 1140.9545 1158.1556 1168.9733 Red. masses -- 1.3849 1.6783 2.0489 Frc consts -- 1.0622 1.3263 1.6496 IR Inten -- 10.6458 54.6407 18.3893 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.03 -0.01 0.06 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.06 0.01 0.02 0.01 0.00 0.00 4 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 5 7 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.03 -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 -0.02 8 7 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.02 -0.03 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 0.01 0.02 0.00 0.01 0.02 0.04 -0.01 -0.07 11 6 0.05 -0.02 -0.04 -0.00 -0.02 -0.04 0.04 0.01 0.12 12 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.01 13 6 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.10 -0.01 -0.02 14 6 -0.03 0.00 0.02 -0.01 -0.00 0.03 0.00 0.02 -0.08 15 6 -0.01 0.00 0.01 0.01 0.00 0.03 -0.05 -0.01 -0.10 16 6 -0.00 0.00 -0.01 -0.08 0.01 -0.11 -0.03 -0.01 0.01 17 6 -0.01 0.00 -0.00 0.05 0.01 0.01 -0.01 -0.00 -0.01 18 6 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 -0.02 20 6 0.00 0.00 0.00 -0.04 -0.01 -0.00 0.03 -0.00 0.04 21 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.08 0.00 -0.07 22 6 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.02 0.00 0.01 23 6 -0.01 -0.00 -0.00 -0.09 -0.01 -0.05 -0.02 -0.00 -0.01 24 6 0.05 0.01 0.03 -0.01 -0.00 0.01 0.02 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.03 0.01 0.02 26 6 0.04 0.01 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.06 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 28 6 -0.07 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.01 29 6 0.04 0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.01 30 6 0.02 -0.00 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.10 -0.01 0.01 -0.09 0.02 -0.09 0.25 -0.01 0.28 33 1 0.02 -0.04 -0.01 -0.02 0.05 -0.01 -0.15 0.43 0.12 34 1 -0.02 0.02 -0.00 0.02 -0.07 -0.03 0.16 -0.36 -0.11 35 1 0.04 0.07 0.11 -0.01 0.06 0.06 0.08 -0.20 -0.14 36 1 0.02 -0.03 -0.09 0.00 0.03 -0.00 0.00 -0.15 -0.01 37 1 0.06 0.04 0.02 0.02 -0.00 -0.02 -0.03 0.07 0.15 38 1 0.03 0.01 -0.04 -0.00 -0.00 -0.04 -0.11 -0.02 0.14 39 1 -0.03 -0.01 -0.03 0.35 0.03 0.31 -0.01 0.01 -0.00 40 1 0.03 -0.00 0.03 0.56 0.01 0.47 0.22 0.01 0.15 41 1 0.06 0.02 -0.02 -0.36 -0.10 0.08 0.18 0.04 -0.00 42 1 -0.02 0.01 0.01 0.09 -0.07 0.01 0.17 -0.06 -0.08 43 1 -0.06 -0.02 0.07 0.01 0.00 -0.02 -0.05 -0.02 0.07 44 1 0.01 -0.01 -0.01 0.03 0.00 -0.03 -0.21 0.08 0.12 45 1 0.35 0.07 -0.04 0.01 0.00 0.00 -0.03 -0.01 -0.01 46 1 -0.36 -0.12 0.43 0.01 0.01 -0.03 -0.05 -0.02 0.09 47 1 -0.31 -0.10 0.31 0.01 0.00 -0.00 -0.01 -0.00 -0.01 48 1 0.48 0.09 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 85 86 87 A A A Frequencies -- 1174.0777 1198.7688 1202.1599 Red. masses -- 1.7120 1.2313 2.2453 Frc consts -- 1.3904 1.0425 1.9118 IR Inten -- 41.4510 21.0480 25.1471 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.03 3 9 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.02 0.01 -0.04 5 7 0.05 -0.05 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.04 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 -0.01 8 7 0.07 -0.02 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.01 9 7 -0.00 -0.00 0.00 -0.03 -0.01 0.01 0.01 0.00 -0.00 10 6 -0.00 0.00 -0.00 0.01 -0.00 0.03 0.07 -0.00 0.18 11 6 0.00 -0.01 -0.02 -0.01 0.01 -0.01 -0.05 0.02 -0.09 12 6 -0.02 0.04 -0.02 -0.01 -0.00 -0.01 -0.03 -0.02 -0.06 13 6 0.02 0.00 0.00 -0.02 -0.01 0.00 -0.12 -0.04 0.03 14 6 -0.00 0.00 0.01 0.00 -0.01 0.01 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 -0.01 -0.00 0.01 -0.04 -0.02 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 0.06 0.02 -0.02 20 6 -0.01 -0.00 -0.01 0.01 -0.00 0.01 0.03 -0.00 0.03 21 6 0.03 0.07 -0.10 0.01 0.00 -0.01 0.03 0.01 -0.03 22 6 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.02 -0.00 -0.00 23 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 24 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.01 25 6 -0.07 -0.07 0.14 -0.00 -0.00 0.00 -0.01 -0.00 0.01 26 6 -0.00 -0.00 0.00 0.04 0.01 0.02 -0.02 -0.00 -0.01 27 6 -0.00 0.00 -0.00 -0.01 0.00 -0.04 0.00 -0.00 0.01 28 6 0.00 0.00 0.00 -0.01 -0.01 0.04 0.01 0.00 -0.01 29 6 -0.00 0.00 -0.00 -0.03 -0.00 -0.02 0.01 0.00 0.00 30 6 0.00 0.00 -0.00 0.08 0.02 -0.03 -0.03 -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 -0.03 -0.00 -0.04 -0.02 -0.00 -0.03 -0.20 -0.02 -0.25 33 1 -0.01 -0.01 -0.03 -0.02 0.05 0.01 -0.12 0.21 0.04 34 1 -0.08 0.15 0.02 0.02 -0.04 -0.02 0.09 -0.18 -0.10 35 1 -0.00 0.03 0.03 -0.01 0.03 0.01 -0.09 0.19 0.10 36 1 0.00 0.01 -0.00 -0.00 0.03 0.00 -0.01 0.17 0.01 37 1 0.01 0.00 -0.01 0.00 -0.02 -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 0.04 39 1 0.05 0.00 0.05 -0.06 -0.00 -0.07 -0.32 -0.01 -0.37 40 1 0.02 -0.00 0.03 0.05 0.00 0.03 0.26 0.02 0.15 41 1 -0.08 -0.02 0.01 0.07 0.02 -0.01 0.33 0.09 -0.05 42 1 -0.54 0.54 -0.10 0.02 -0.01 -0.01 0.04 -0.01 -0.03 43 1 0.00 0.00 -0.00 -0.08 -0.02 0.07 0.09 0.03 -0.09 44 1 -0.42 0.04 0.34 -0.02 0.01 0.01 -0.06 0.02 0.04 45 1 0.00 0.00 0.00 0.43 0.08 0.06 -0.14 -0.03 -0.02 46 1 0.00 0.00 -0.01 0.18 0.07 -0.33 -0.03 -0.01 0.06 47 1 -0.00 -0.00 0.00 -0.33 -0.12 0.49 0.11 0.04 -0.16 48 1 -0.00 -0.00 -0.00 -0.48 -0.08 -0.07 0.15 0.03 0.02 88 89 90 A A A Frequencies -- 1228.9815 1232.5426 1241.4408 Red. masses -- 1.8255 2.0304 2.2866 Frc consts -- 1.6246 1.8173 2.0763 IR Inten -- 49.9897 6.1922 6.7868 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 -0.03 -0.03 0.04 -0.01 0.00 -0.10 0.10 6 7 -0.04 -0.01 -0.02 -0.05 -0.01 -0.04 -0.01 0.00 -0.01 7 7 -0.03 0.05 -0.02 0.03 -0.05 0.03 -0.02 0.08 -0.07 8 7 -0.02 -0.04 0.06 0.02 0.03 -0.06 -0.04 -0.02 0.05 9 7 0.01 0.00 -0.01 0.03 0.01 -0.01 0.03 0.01 -0.01 10 6 0.08 0.04 -0.05 -0.04 -0.02 0.02 -0.09 -0.06 0.05 11 6 0.04 -0.05 0.03 0.03 0.02 -0.02 -0.01 0.07 -0.04 12 6 -0.03 -0.01 0.01 0.03 -0.01 0.00 -0.02 0.09 -0.02 13 6 -0.06 -0.01 0.00 0.03 0.01 -0.00 0.05 0.02 -0.03 14 6 -0.01 0.03 -0.02 -0.01 -0.01 0.01 -0.01 -0.04 0.03 15 6 -0.03 0.01 -0.01 -0.02 -0.01 0.02 0.01 -0.01 0.03 16 6 -0.03 -0.02 0.04 0.02 0.01 -0.02 0.05 0.03 -0.07 17 6 0.00 0.00 -0.02 -0.00 -0.00 0.01 -0.02 -0.01 0.02 18 6 0.01 -0.00 0.05 0.01 -0.01 0.06 -0.00 -0.00 0.01 19 6 0.02 0.01 -0.02 -0.01 -0.00 0.01 -0.02 -0.01 0.02 20 6 0.01 -0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 21 6 -0.01 -0.00 0.01 -0.02 0.00 0.01 0.08 -0.01 -0.06 22 6 -0.06 -0.02 0.05 -0.10 -0.03 0.07 -0.02 -0.01 0.02 23 6 -0.00 0.00 -0.02 0.00 -0.00 0.01 -0.00 -0.01 0.03 24 6 0.10 0.02 -0.03 0.14 0.03 -0.05 0.03 0.01 -0.01 25 6 0.03 -0.01 -0.01 -0.02 0.01 0.01 0.02 0.00 -0.02 26 6 0.01 0.00 -0.02 0.03 0.01 -0.03 0.02 0.01 -0.03 27 6 0.03 0.01 -0.01 0.05 0.01 -0.02 0.03 0.01 0.00 28 6 -0.04 -0.01 -0.00 -0.06 -0.01 -0.00 -0.02 -0.01 0.01 29 6 -0.03 -0.01 0.03 -0.04 -0.01 0.05 -0.02 -0.01 0.01 30 6 -0.03 -0.01 0.02 -0.06 -0.02 0.03 -0.07 -0.02 0.04 31 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 32 1 -0.07 0.13 0.05 0.05 -0.04 -0.03 0.13 -0.21 -0.08 33 1 -0.02 -0.03 -0.06 0.05 -0.07 0.00 -0.09 0.26 0.13 34 1 0.02 0.19 0.13 -0.03 -0.05 -0.04 0.02 -0.32 -0.20 35 1 0.06 -0.08 -0.02 0.01 0.05 0.06 -0.05 0.11 0.07 36 1 -0.00 -0.08 0.01 0.01 0.01 -0.05 0.01 0.08 -0.06 37 1 0.00 0.06 0.10 0.04 0.00 -0.02 0.03 -0.05 -0.11 38 1 0.10 0.01 -0.12 -0.02 -0.00 0.03 -0.12 -0.01 0.16 39 1 -0.06 0.00 -0.08 0.04 -0.00 0.05 0.20 0.00 0.24 40 1 0.17 0.01 0.12 -0.08 -0.00 -0.06 -0.25 -0.01 -0.19 41 1 0.04 0.01 0.02 -0.01 -0.00 -0.01 0.04 0.02 -0.03 42 1 -0.38 0.29 0.02 0.32 -0.27 -0.00 -0.17 0.20 -0.05 43 1 0.31 0.09 -0.26 0.45 0.13 -0.37 0.07 0.02 -0.05 44 1 0.46 -0.16 -0.24 -0.43 0.15 0.23 0.38 -0.11 -0.21 45 1 -0.06 -0.01 -0.03 -0.05 -0.00 -0.05 0.11 0.02 -0.02 46 1 0.04 0.01 -0.02 0.09 0.02 -0.05 0.09 0.03 -0.09 47 1 -0.08 -0.02 0.05 -0.12 -0.03 0.07 -0.03 -0.01 0.00 48 1 -0.17 -0.03 0.02 -0.22 -0.05 0.04 -0.00 -0.00 0.02 91 92 93 A A A Frequencies -- 1244.1274 1264.4159 1309.3947 Red. masses -- 2.5935 1.8406 4.9029 Frc consts -- 2.3652 1.7338 4.9527 IR Inten -- 15.3344 15.2561 91.9746 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.01 -0.00 -0.01 0.03 0.02 -0.02 0.09 3 9 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.15 -0.03 -0.03 4 8 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.01 5 7 -0.00 -0.02 0.02 0.01 0.04 -0.04 -0.01 0.01 -0.00 6 7 -0.01 0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.01 -0.01 -0.00 -0.01 0.02 -0.02 0.02 -0.00 8 7 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.02 0.00 -0.02 9 7 -0.10 -0.02 0.04 -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 0.02 -0.01 0.07 11 6 0.00 0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.03 -0.02 12 6 -0.00 0.02 -0.00 -0.01 -0.05 -0.02 0.01 0.01 0.00 13 6 0.01 0.01 -0.01 -0.12 0.00 -0.12 -0.09 0.00 -0.09 14 6 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 15 6 0.00 -0.00 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 16 6 0.01 0.01 -0.02 0.04 0.03 -0.07 -0.09 0.03 -0.23 17 6 -0.00 -0.00 0.01 -0.06 -0.01 -0.01 -0.13 -0.06 0.13 18 6 -0.01 -0.00 0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 0.01 0.03 0.01 -0.00 0.02 0.00 0.01 20 6 -0.00 0.00 -0.00 0.00 -0.01 0.05 0.16 0.02 0.04 21 6 0.02 -0.00 -0.01 -0.02 0.01 0.01 -0.00 0.00 -0.01 22 6 -0.04 -0.01 0.03 0.01 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.00 -0.00 0.01 -0.02 -0.02 0.07 0.37 0.08 -0.00 24 6 0.06 0.02 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.01 25 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.03 0.03 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 0.00 0.00 -0.00 28 6 0.03 0.01 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 0.05 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 0.00 31 6 -0.04 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.02 -0.06 -0.05 -0.11 0.14 -0.00 -0.08 0.19 0.05 33 1 -0.02 0.06 0.03 -0.02 0.01 -0.03 0.01 -0.01 -0.05 34 1 0.00 -0.08 -0.05 0.04 0.07 0.06 -0.00 -0.13 -0.07 35 1 -0.01 0.04 0.03 0.01 -0.01 -0.01 0.00 -0.00 -0.01 36 1 0.01 0.02 -0.03 -0.01 -0.00 0.03 -0.00 -0.01 0.03 37 1 0.02 -0.01 -0.03 -0.01 0.01 0.02 -0.03 0.00 0.02 38 1 -0.03 -0.00 0.04 0.01 -0.00 -0.08 0.00 0.01 0.00 39 1 0.06 0.00 0.07 0.51 0.01 0.55 -0.40 -0.08 -0.10 40 1 -0.07 -0.00 -0.05 -0.23 0.01 -0.25 0.15 0.01 0.11 41 1 0.02 0.01 -0.01 0.42 0.10 -0.07 -0.53 -0.17 0.26 42 1 -0.02 0.03 -0.01 -0.01 0.00 0.01 0.03 -0.01 -0.00 43 1 0.23 0.07 -0.19 -0.02 -0.01 0.01 0.00 -0.00 0.00 44 1 0.06 -0.02 -0.03 -0.03 -0.00 0.03 0.06 -0.05 0.00 45 1 -0.57 -0.12 0.04 0.00 0.00 0.00 0.02 0.00 0.00 46 1 -0.37 -0.12 0.38 0.00 0.00 -0.01 -0.01 -0.00 0.02 47 1 -0.04 -0.02 0.08 0.01 0.00 -0.01 0.00 0.00 -0.01 48 1 -0.26 -0.05 -0.03 0.02 0.00 -0.00 -0.01 -0.00 -0.00 94 95 96 A A A Frequencies -- 1312.6682 1316.9053 1327.9493 Red. masses -- 3.3252 1.5642 1.6863 Frc consts -- 3.3758 1.5982 1.7520 IR Inten -- 41.9330 5.8062 18.1624 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 5 7 -0.07 0.16 -0.10 0.01 -0.01 0.00 -0.03 -0.04 0.06 6 7 0.01 0.00 0.01 0.05 0.01 0.03 0.01 0.00 -0.00 7 7 -0.11 0.11 -0.02 0.01 -0.01 0.00 -0.03 0.06 -0.03 8 7 0.13 0.00 -0.12 -0.01 -0.00 0.01 0.02 0.03 -0.05 9 7 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.08 -0.04 0.05 11 6 -0.02 0.04 0.01 -0.02 -0.01 -0.00 0.03 -0.12 -0.05 12 6 0.04 -0.07 0.06 -0.00 -0.00 -0.01 0.01 0.03 -0.02 13 6 0.02 0.00 0.01 -0.00 -0.00 -0.00 0.02 -0.00 0.04 14 6 -0.00 -0.01 0.01 0.00 0.00 0.00 0.03 0.05 -0.03 15 6 0.01 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 0.01 16 6 0.01 -0.00 0.02 -0.00 -0.00 0.00 0.02 0.00 -0.00 17 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 18 6 -0.02 -0.00 -0.01 -0.08 -0.01 -0.07 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.02 21 6 -0.03 0.01 0.02 0.00 0.00 -0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.00 0.01 -0.01 -0.01 0.06 -0.00 -0.00 0.00 23 6 -0.03 -0.00 -0.01 -0.00 -0.00 0.00 -0.03 -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 -0.19 0.21 0.00 0.01 -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 0.13 -0.23 -0.03 -0.03 0.00 -0.01 -0.28 0.78 0.26 33 1 -0.02 0.14 -0.02 -0.01 0.02 0.01 0.03 -0.07 0.07 34 1 0.18 -0.42 -0.07 -0.00 0.04 0.01 -0.06 0.01 -0.06 35 1 -0.03 0.01 0.00 -0.02 -0.00 -0.02 0.06 -0.05 -0.05 36 1 0.02 0.01 -0.05 0.00 0.00 0.00 -0.05 -0.05 0.19 37 1 0.02 -0.02 -0.05 -0.01 -0.01 -0.01 -0.09 0.05 0.17 38 1 -0.05 -0.01 0.08 0.00 0.00 -0.01 0.10 0.02 -0.12 39 1 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.05 40 1 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.05 0.00 -0.05 41 1 0.01 0.00 -0.01 0.01 0.00 -0.00 0.04 0.02 -0.04 42 1 0.11 -0.10 0.01 -0.02 0.02 0.00 0.16 -0.12 -0.01 43 1 -0.00 0.00 0.01 -0.01 -0.01 0.06 0.01 -0.01 -0.00 44 1 0.54 -0.39 -0.05 -0.04 0.03 0.00 0.06 -0.06 0.02 45 1 0.06 0.01 0.01 0.52 0.10 0.06 0.01 0.00 0.00 46 1 -0.04 -0.01 0.06 -0.28 -0.11 0.45 -0.01 -0.00 0.01 47 1 0.02 0.01 -0.03 0.19 0.07 -0.29 0.01 0.00 -0.01 48 1 -0.06 -0.01 -0.00 -0.48 -0.09 -0.03 -0.01 -0.00 -0.00 97 98 99 A A A Frequencies -- 1344.3810 1349.4139 1357.5194 Red. masses -- 1.7491 3.0928 1.7024 Frc consts -- 1.8625 3.3181 1.8484 IR Inten -- 11.1788 2.3840 15.7401 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 0.01 0.09 -0.05 0.00 0.05 -0.03 0.02 -0.08 0.09 6 7 0.03 0.00 0.01 -0.10 -0.01 -0.06 -0.00 -0.00 0.00 7 7 0.02 -0.05 0.03 0.01 -0.02 0.01 -0.03 0.06 -0.04 8 7 -0.00 -0.05 0.05 -0.00 -0.03 0.03 0.00 0.07 -0.08 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 10 6 -0.08 -0.01 0.01 -0.06 -0.01 0.00 0.02 0.02 -0.01 11 6 -0.02 -0.02 -0.02 0.02 0.00 -0.00 -0.01 0.04 0.02 12 6 0.03 -0.12 -0.03 0.02 -0.06 -0.01 0.01 -0.07 -0.09 13 6 0.03 -0.01 0.02 0.02 -0.00 0.01 -0.00 0.00 -0.02 14 6 0.02 0.02 -0.00 -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 0.00 -0.00 -0.00 0.01 18 6 -0.06 -0.01 -0.05 0.19 0.02 0.15 0.00 0.00 0.00 19 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 20 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.00 0.00 21 6 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.04 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 0.01 0.00 -0.00 0.00 0.01 0.00 -0.01 24 6 0.02 0.01 -0.03 -0.04 -0.02 0.13 -0.00 -0.00 -0.00 25 6 0.01 0.02 -0.03 0.00 0.01 -0.01 -0.00 -0.04 0.04 26 6 0.03 0.00 0.01 -0.10 -0.01 -0.06 0.00 0.00 0.00 27 6 0.00 -0.00 0.02 -0.02 0.00 -0.06 -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 -0.03 0.00 -0.05 0.10 -0.00 0.19 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.01 -0.01 0.00 -0.02 0.00 -0.00 0.00 32 1 0.07 0.17 0.18 0.03 0.08 0.05 0.07 -0.25 -0.10 33 1 -0.26 0.72 0.33 -0.14 0.40 0.18 -0.11 0.21 0.34 34 1 0.09 0.06 0.08 0.04 0.01 0.03 -0.08 0.71 0.27 35 1 -0.02 -0.02 -0.05 0.03 0.00 0.02 -0.02 -0.00 0.00 36 1 0.00 -0.02 0.04 -0.01 -0.01 0.02 0.03 0.00 -0.07 37 1 -0.06 -0.01 0.02 0.00 0.01 0.02 0.03 -0.02 -0.07 38 1 0.08 0.02 -0.12 0.05 0.01 -0.07 0.12 0.02 -0.17 39 1 -0.04 -0.01 -0.04 -0.03 -0.00 -0.02 0.00 -0.01 0.02 40 1 -0.04 -0.00 -0.02 -0.02 -0.00 -0.01 0.01 -0.00 0.02 41 1 -0.06 -0.01 -0.00 -0.04 -0.01 0.00 -0.03 -0.01 0.02 42 1 -0.14 0.13 -0.01 -0.07 0.07 -0.01 0.15 -0.17 0.05 43 1 0.01 0.00 0.02 -0.01 0.01 -0.09 -0.00 0.00 0.00 44 1 -0.02 0.03 -0.02 -0.01 0.01 -0.01 0.03 -0.05 0.03 45 1 -0.10 -0.02 0.00 0.21 0.05 -0.03 0.00 0.00 0.00 46 1 0.03 0.01 -0.02 -0.07 -0.01 -0.00 0.00 0.00 0.00 47 1 -0.11 -0.04 0.16 0.31 0.12 -0.49 -0.00 -0.00 0.00 48 1 0.12 0.02 0.04 -0.37 -0.06 -0.13 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 1385.5963 1389.0983 1394.3550 Red. masses -- 2.9054 1.3684 2.6218 Frc consts -- 3.2865 1.5557 3.0033 IR Inten -- 19.5639 4.8833 14.0114 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 2 9 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 5 7 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 6 7 0.05 0.01 0.02 -0.01 -0.00 -0.01 -0.07 -0.01 -0.05 7 7 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 0.02 -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 0.05 0.04 0.00 0.00 -0.00 -0.01 0.03 0.04 0.02 11 6 -0.11 -0.02 -0.09 -0.01 0.02 0.01 -0.10 -0.04 -0.11 12 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 13 6 0.00 0.01 -0.07 0.01 0.01 -0.03 0.02 0.02 -0.09 14 6 0.05 -0.00 -0.02 0.01 -0.08 -0.11 0.04 0.05 0.05 15 6 0.03 -0.01 0.06 0.00 -0.00 0.01 0.05 -0.01 0.07 16 6 -0.03 -0.01 0.04 -0.01 -0.00 0.01 -0.04 -0.02 0.05 17 6 0.01 -0.00 0.03 0.01 -0.00 0.01 0.03 -0.00 0.04 18 6 -0.13 -0.02 -0.08 0.03 0.01 0.02 0.11 0.02 0.07 19 6 0.01 -0.00 0.02 0.00 -0.00 0.01 0.03 -0.00 0.04 20 6 -0.02 -0.01 0.02 -0.01 -0.00 0.01 -0.05 -0.02 0.03 21 6 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 22 6 0.02 0.00 0.02 -0.01 -0.00 -0.00 -0.04 -0.01 -0.01 23 6 0.01 0.01 -0.05 0.00 0.01 -0.02 0.01 0.02 -0.08 24 6 0.11 0.01 0.14 -0.03 -0.00 -0.04 -0.08 -0.01 -0.09 25 6 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 26 6 -0.05 -0.01 -0.03 0.01 0.00 0.01 0.03 0.01 0.01 27 6 0.03 0.02 -0.09 -0.01 -0.00 0.03 -0.03 -0.01 0.06 28 6 0.02 0.02 -0.11 -0.01 -0.00 0.03 -0.02 -0.01 0.09 29 6 -0.10 -0.02 -0.03 0.03 0.00 0.01 0.08 0.01 0.01 30 6 0.06 -0.01 0.15 -0.02 0.00 -0.04 -0.04 0.00 -0.10 31 6 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.01 32 1 0.57 0.01 0.52 0.08 -0.06 0.04 0.53 0.10 0.52 33 1 0.02 -0.10 -0.05 -0.01 0.03 0.01 0.01 -0.06 -0.03 34 1 -0.00 0.05 0.02 0.00 0.00 0.00 -0.00 0.03 0.01 35 1 -0.09 0.16 -0.03 0.11 0.48 0.31 -0.15 -0.15 -0.22 36 1 -0.05 0.10 0.15 -0.26 0.29 0.39 0.12 -0.10 -0.10 37 1 -0.14 -0.02 0.19 0.02 0.12 0.54 -0.17 -0.09 -0.16 38 1 -0.08 -0.02 0.12 0.03 0.01 -0.04 -0.11 -0.02 0.16 39 1 0.03 -0.01 0.04 0.01 -0.00 0.01 0.02 -0.01 0.03 40 1 0.02 -0.00 0.03 0.00 -0.00 0.01 0.01 -0.01 0.03 41 1 0.01 -0.00 0.01 -0.01 -0.00 0.01 0.01 -0.00 0.01 42 1 -0.01 -0.01 0.02 -0.02 0.00 0.01 0.00 -0.00 0.00 43 1 -0.05 -0.02 0.08 0.02 0.01 -0.03 0.07 0.02 -0.11 44 1 0.02 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 45 1 -0.19 -0.03 -0.05 0.06 0.01 0.01 0.13 0.02 0.03 46 1 0.02 0.01 -0.08 -0.01 -0.00 0.02 -0.01 -0.01 0.04 47 1 -0.09 -0.02 0.02 0.03 0.01 -0.01 0.09 0.02 -0.06 48 1 -0.06 -0.01 -0.03 0.01 0.00 0.01 0.01 0.00 0.01 103 104 105 A A A Frequencies -- 1395.9208 1404.0526 1435.5970 Red. masses -- 4.9757 4.1341 1.4161 Frc consts -- 5.7125 4.8017 1.7195 IR Inten -- 22.4034 28.0710 160.1683 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.02 0.01 0.01 -0.01 0.01 0.02 0.04 -0.05 -0.03 5 7 -0.10 0.00 0.07 -0.01 -0.02 0.02 -0.03 0.01 0.01 6 7 0.00 0.00 0.00 -0.02 -0.00 -0.02 0.01 0.00 -0.00 7 7 -0.15 0.11 0.02 -0.03 0.03 0.00 0.01 0.01 -0.01 8 7 0.04 -0.19 0.16 0.01 -0.03 0.02 0.00 -0.02 0.01 9 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.02 -0.02 -0.00 0.08 0.00 -0.07 -0.03 0.12 -0.01 11 6 -0.00 0.02 0.02 -0.11 0.01 -0.06 0.03 -0.03 -0.01 12 6 0.03 -0.02 -0.03 -0.01 0.01 0.01 0.01 -0.04 -0.03 13 6 0.01 0.03 -0.09 -0.07 -0.07 0.24 -0.00 -0.01 0.02 14 6 -0.00 -0.01 -0.01 0.03 -0.00 -0.00 -0.01 -0.01 -0.01 15 6 -0.00 0.00 -0.01 0.03 -0.01 0.06 -0.01 -0.00 0.00 16 6 -0.04 -0.02 0.04 0.12 0.05 -0.11 0.03 0.01 0.00 17 6 0.03 -0.00 0.04 -0.11 0.01 -0.13 -0.03 -0.00 -0.01 18 6 -0.01 -0.00 -0.01 0.03 0.00 0.02 0.00 0.00 -0.00 19 6 0.02 -0.00 0.04 -0.10 0.01 -0.13 -0.03 -0.00 -0.02 20 6 -0.04 -0.01 0.03 0.15 0.05 -0.07 0.04 0.01 -0.00 21 6 -0.07 0.25 -0.20 -0.02 0.04 -0.03 0.01 0.01 -0.02 22 6 0.00 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 0.21 -0.01 -0.00 0.01 24 6 0.01 0.00 0.01 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 25 6 0.26 -0.13 -0.09 0.05 -0.03 -0.02 0.00 -0.01 0.01 26 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 27 6 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.01 -0.01 -0.00 0.02 -0.00 -0.00 0.00 29 6 -0.01 -0.00 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 0.01 -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 0.01 -0.09 -0.04 0.57 -0.21 0.39 -0.08 0.09 -0.02 33 1 0.08 -0.23 0.19 0.05 -0.14 -0.13 0.00 -0.08 0.13 34 1 0.09 0.19 0.11 -0.07 0.10 0.03 0.07 0.24 0.13 35 1 0.01 0.04 0.03 -0.11 0.10 -0.06 0.10 -0.02 0.07 36 1 -0.02 0.03 0.01 0.01 0.03 0.03 -0.06 0.05 0.09 37 1 0.02 0.01 0.04 -0.13 -0.04 0.08 0.09 0.04 -0.00 38 1 0.11 0.01 -0.18 0.13 0.03 -0.19 -0.51 -0.11 0.72 39 1 0.02 -0.00 0.04 -0.01 0.01 -0.04 0.01 -0.01 0.02 40 1 0.01 -0.01 0.03 0.05 0.01 -0.01 0.02 -0.00 0.03 41 1 0.00 -0.00 0.02 -0.05 -0.00 -0.02 -0.05 -0.02 0.02 42 1 0.43 -0.13 -0.23 0.10 -0.04 -0.03 0.01 0.02 -0.02 43 1 -0.01 -0.00 0.01 0.02 0.01 -0.03 0.00 -0.00 -0.00 44 1 -0.34 0.06 0.25 -0.08 0.01 0.06 0.04 -0.02 -0.01 45 1 -0.01 -0.00 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 47 1 -0.01 -0.00 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 -- 1456.4303 1459.8454 1469.1840 Red. masses -- 1.3026 3.6569 3.1506 Frc consts -- 1.6279 4.5917 4.0068 IR Inten -- 16.7420 16.3119 15.8402 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.04 3 9 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.02 -0.00 0.02 4 8 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 5 7 0.02 -0.00 -0.03 -0.00 0.00 0.00 -0.01 0.00 0.02 6 7 -0.00 -0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 7 7 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.00 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 -0.10 14 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.01 16 6 0.06 0.00 0.04 -0.01 -0.00 -0.01 0.19 0.00 0.16 17 6 -0.04 -0.01 -0.00 0.01 0.00 0.00 -0.14 -0.03 -0.01 18 6 -0.01 -0.00 0.00 -0.12 -0.02 0.01 -0.00 -0.00 -0.00 19 6 -0.05 -0.01 -0.01 0.01 0.00 0.00 -0.16 -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 -0.01 -0.00 26 6 0.01 0.00 -0.01 0.24 0.06 -0.08 0.01 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 0.00 -0.20 -0.05 0.07 -0.00 -0.00 0.00 29 6 0.01 0.00 -0.00 0.21 0.05 -0.07 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 0.01 -0.01 0.07 0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.00 32 1 -0.01 0.01 0.00 -0.03 -0.01 -0.02 -0.07 0.06 -0.03 33 1 0.01 -0.33 0.55 -0.00 0.05 -0.09 -0.01 0.24 -0.40 34 1 0.69 -0.13 0.14 -0.11 0.02 -0.02 -0.48 -0.03 -0.16 35 1 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.00 36 1 0.01 -0.03 -0.02 -0.00 0.01 -0.00 0.01 -0.03 -0.00 37 1 -0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 38 1 0.07 0.01 -0.11 -0.01 -0.00 0.02 0.07 0.02 -0.10 39 1 0.01 -0.01 0.05 -0.00 0.00 -0.01 0.07 -0.03 0.21 40 1 0.03 -0.01 0.08 -0.01 0.00 -0.02 0.08 -0.05 0.27 41 1 -0.10 -0.04 0.06 0.03 0.01 -0.02 -0.34 -0.12 0.21 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 0.05 -0.32 0.00 0.00 -0.01 47 1 0.00 0.00 -0.02 0.04 0.04 -0.33 -0.00 0.00 -0.00 48 1 -0.03 -0.00 -0.01 -0.46 -0.07 -0.16 -0.01 -0.00 -0.00 109 110 111 A A A Frequencies -- 1474.1270 1483.2098 1491.2861 Red. masses -- 1.0399 1.1362 3.3232 Frc consts -- 1.3314 1.4727 4.3544 IR Inten -- 8.1706 2.7232 37.1218 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 5 7 -0.00 0.00 -0.00 0.05 -0.02 -0.02 0.25 -0.13 -0.10 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.12 0.08 0.04 8 7 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.05 -0.03 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.03 0.04 -0.01 11 6 -0.02 -0.02 0.00 -0.04 0.01 -0.02 0.03 -0.02 0.01 12 6 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.07 0.04 0.04 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 0.02 -0.01 0.00 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.02 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.03 0.00 0.02 -0.15 0.03 0.11 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.13 -0.07 -0.05 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 0.02 0.06 0.09 0.10 -0.02 0.08 -0.08 0.06 -0.03 33 1 0.00 -0.00 0.01 -0.03 0.06 -0.01 -0.16 0.39 -0.10 34 1 0.01 -0.01 -0.00 0.03 -0.07 -0.02 0.08 -0.28 -0.06 35 1 -0.13 -0.29 -0.25 0.53 -0.35 0.24 -0.24 0.16 -0.11 36 1 -0.01 0.61 -0.24 -0.21 -0.02 0.42 0.09 0.03 -0.19 37 1 0.54 0.26 0.15 0.32 0.05 -0.40 -0.13 -0.01 0.21 38 1 0.03 0.01 -0.04 0.03 0.01 -0.04 -0.19 -0.04 0.29 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 40 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 41 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 42 1 -0.00 0.00 -0.00 0.01 -0.03 0.02 0.07 -0.19 0.12 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.06 0.01 0.03 -0.31 0.07 0.20 45 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 47 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 112 113 114 A A A Frequencies -- 1510.6377 1537.1666 1553.6254 Red. masses -- 3.7477 3.6367 4.2111 Frc consts -- 5.0389 5.0629 5.9888 IR Inten -- 2.7984 154.6533 94.9551 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.05 -0.01 -0.01 0.00 -0.00 0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.11 -0.12 0.03 6 7 -0.03 -0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.11 -0.05 -0.04 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.14 -0.14 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 0.00 0.00 11 6 -0.02 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.01 13 6 -0.00 -0.00 0.00 0.20 0.04 0.03 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.08 0.02 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.11 -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 -0.10 0.02 -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 0.24 -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 0.23 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 0.01 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 -0.09 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.07 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.14 -0.03 -0.01 -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 0.05 -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 -0.02 -0.01 -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 -0.02 39 1 -0.01 -0.00 -0.01 0.43 0.02 0.36 0.00 -0.00 0.00 40 1 -0.00 -0.00 -0.00 0.38 0.02 0.26 0.00 -0.00 0.00 41 1 -0.00 -0.00 -0.00 0.46 0.11 -0.03 0.00 0.00 0.00 42 1 -0.00 0.00 -0.00 -0.00 -0.00 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 -0.01 0.00 0.00 0.47 -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 -0.29 -0.10 0.40 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.25 -0.09 0.34 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.36 -0.08 0.07 -0.01 -0.00 0.00 -0.00 -0.00 0.00 115 116 117 A A A Frequencies -- 1564.5286 1570.9907 1613.8669 Red. masses -- 5.3952 5.5767 7.2804 Frc consts -- 7.7807 8.1092 11.1723 IR Inten -- 2.6301 53.3534 0.0121 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.21 -0.05 0.10 -0.23 -0.06 0.11 -0.07 -0.02 0.06 7 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.03 0.01 -0.01 -0.03 -0.01 0.01 -0.00 -0.00 -0.01 10 6 -0.00 0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 11 6 -0.05 -0.01 -0.01 -0.08 -0.02 -0.01 -0.02 -0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 0.28 0.06 -0.09 0.38 0.09 -0.10 0.11 0.03 -0.04 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 0.16 0.06 -0.22 -0.14 -0.04 0.11 -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 0.17 0.03 0.01 -0.07 -0.00 -0.01 0.06 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 24 6 -0.19 -0.04 0.06 0.16 0.04 -0.12 0.16 -0.01 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 -0.05 -0.01 -0.03 -0.17 -0.01 -0.18 27 6 0.01 0.01 -0.05 0.00 -0.01 0.11 0.00 0.03 -0.25 28 6 0.04 0.02 -0.15 -0.06 -0.02 0.08 -0.02 -0.03 0.26 29 6 0.07 0.02 -0.01 -0.17 -0.03 -0.05 0.17 0.02 0.15 30 6 -0.08 -0.03 0.13 0.15 0.03 -0.01 -0.13 0.01 -0.31 31 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.02 32 1 -0.18 0.01 -0.10 -0.21 0.01 -0.11 -0.08 -0.00 -0.05 33 1 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 34 1 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 35 1 0.04 -0.03 0.01 0.06 -0.03 0.02 0.01 -0.00 0.01 36 1 -0.04 0.06 0.06 -0.05 0.08 0.09 -0.01 0.02 0.02 37 1 0.05 0.02 -0.01 0.07 0.02 -0.01 0.01 0.00 -0.00 38 1 -0.01 -0.00 0.03 -0.02 -0.00 0.03 -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 0.01 0.01 0.00 0.01 0.00 0.00 0.00 41 1 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 42 1 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.21 0.04 -0.02 -0.17 -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 -0.48 -0.10 0.01 0.29 0.06 -0.01 0.28 0.07 -0.15 46 1 -0.16 -0.05 0.17 0.24 0.07 -0.22 -0.27 -0.07 0.11 47 1 -0.26 -0.08 0.25 0.18 0.06 -0.25 0.31 0.08 -0.19 48 1 -0.27 -0.05 -0.04 0.40 0.08 0.00 -0.27 -0.07 0.12 118 119 120 A A A Frequencies -- 1652.8704 1670.8719 1680.8955 Red. masses -- 8.7332 6.0907 7.8273 Frc consts -- 14.0573 10.0185 13.0300 IR Inten -- 72.1188 164.5314 153.2379 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 3 9 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.03 0.01 -0.01 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.05 -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 0.06 0.10 -0.36 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 0.38 0.08 -0.00 17 6 0.09 -0.04 0.25 -0.00 -0.00 -0.00 0.29 0.02 0.16 18 6 0.00 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 19 6 -0.06 0.06 -0.29 0.00 0.00 0.00 -0.31 -0.03 -0.16 20 6 0.14 0.08 -0.23 0.00 0.00 -0.00 -0.34 -0.08 0.02 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 6 -0.09 -0.13 0.46 -0.00 -0.00 0.00 0.22 0.04 0.02 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 0.24 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 -0.00 -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 0.00 -0.00 0.00 -0.02 -0.01 -0.01 35 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 36 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 38 1 0.03 0.00 -0.02 0.00 0.00 -0.00 -0.01 0.00 0.01 39 1 -0.30 -0.05 -0.11 0.00 -0.00 0.00 -0.17 0.03 -0.30 40 1 0.31 0.06 0.01 -0.00 0.00 -0.00 0.18 -0.04 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 -0.06 -0.12 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.11 -0.06 0.34 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.00 0.11 0.06 -0.33 0.00 0.00 -0.01 48 1 -0.00 -0.00 -0.00 0.33 0.05 0.12 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2314.2417 3066.8038 3087.9228 Red. masses -- 12.6679 1.0366 1.0836 Frc consts -- 39.9735 5.7444 6.0879 IR Inten -- 224.9434 39.0455 10.2602 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 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.11 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.72 0.18 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.58 -0.43 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 -0.02 -0.01 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.04 35 1 -0.00 0.00 -0.00 -0.29 -0.21 0.34 0.04 0.03 -0.05 36 1 -0.00 0.00 0.00 0.57 0.09 0.24 0.02 -0.00 0.01 37 1 -0.00 -0.00 -0.00 -0.23 0.53 -0.16 -0.01 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 -- 3089.9639 3161.1386 3175.2413 Red. masses -- 1.0629 1.1027 1.1035 Frc consts -- 5.9791 6.4921 6.5551 IR Inten -- 40.1936 36.0575 2.3706 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 -0.04 -0.03 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.82 0.25 0.07 -0.00 -0.00 -0.00 -0.47 -0.14 -0.05 34 1 -0.16 -0.22 0.42 0.00 -0.00 -0.00 -0.26 -0.37 0.74 35 1 0.00 0.00 -0.00 0.00 -0.02 0.02 0.02 0.01 -0.02 36 1 -0.00 -0.00 0.00 -0.63 -0.11 -0.27 0.01 0.00 0.01 37 1 -0.00 0.00 -0.00 -0.26 0.64 -0.18 -0.01 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 -- 3182.6651 3195.9774 3205.3444 Red. masses -- 1.1024 1.0876 1.0893 Frc consts -- 6.5791 6.5450 6.5939 IR Inten -- 14.8726 12.0428 7.6894 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 -0.07 -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 0.03 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.08 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.05 -0.03 0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 33 1 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 -0.01 -0.02 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.51 -0.35 0.60 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.30 -0.04 -0.14 -0.00 -0.00 -0.00 -0.00 0.00 0.00 37 1 0.14 -0.31 0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 -0.00 0.00 -0.02 -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 -0.06 -0.11 0.86 0.00 0.01 -0.05 46 1 0.00 0.00 0.00 -0.02 -0.00 -0.02 -0.32 -0.04 -0.23 47 1 -0.00 -0.00 -0.00 -0.39 -0.04 -0.28 0.04 0.00 0.03 48 1 0.00 0.00 -0.00 -0.00 -0.01 0.06 -0.07 -0.12 0.90 130 131 132 A A A Frequencies -- 3214.6172 3217.0221 3224.7617 Red. masses -- 1.0959 1.0874 1.0944 Frc consts -- 6.6722 6.6308 6.7052 IR Inten -- 17.5912 0.2103 3.7701 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 -0.06 -0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.04 30 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 -0.55 -0.25 0.57 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.17 0.09 -0.52 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.04 -0.06 0.47 0.00 0.00 -0.00 0.00 0.01 -0.04 46 1 0.07 0.01 0.05 -0.00 -0.00 -0.00 0.74 0.08 0.53 47 1 0.70 0.08 0.51 -0.00 -0.00 -0.00 -0.06 -0.01 -0.04 48 1 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.03 -0.05 0.39 133 134 135 A A A Frequencies -- 3230.3983 3242.5557 3252.5340 Red. masses -- 1.0955 1.0938 1.0966 Frc consts -- 6.7358 6.7761 6.8349 IR Inten -- 10.3726 0.2851 3.9726 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 -0.02 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 39 1 -0.36 -0.17 0.38 0.02 0.01 -0.02 -0.00 -0.00 0.00 40 1 -0.01 -0.00 0.01 -0.65 -0.30 0.69 0.00 0.00 -0.00 41 1 0.26 -0.13 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 -0.33 -0.43 0.76 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.25 0.24 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 -- 3258.3470 3271.9891 3657.4651 Red. masses -- 1.0985 1.0946 1.0668 Frc consts -- 6.8714 6.9047 8.4082 IR Inten -- 7.7723 2.1301 314.7962 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.06 0.01 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.01 0.02 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.05 -0.00 -0.07 -0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.01 -0.06 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.24 0.96 -0.10 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.12 -0.16 0.28 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.00 -0.00 -0.00 0.62 0.03 0.78 -0.00 -0.00 -0.00 44 1 -0.11 0.68 -0.63 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6147.50622******************** X 0.99913 0.04104 0.00674 Y -0.04021 0.91185 0.40855 Z 0.01062 -0.40847 0.91271 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01409 0.00291 0.00285 Rotational constants (GHZ): 0.29357 0.06067 0.05947 Zero-point vibrational energy 939306.0 (Joules/Mol) 224.49952 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.37 28.75 32.22 45.37 54.43 (Kelvin) 74.16 80.08 101.28 106.06 129.64 169.60 197.38 206.23 225.38 269.18 289.44 304.51 321.22 343.71 345.56 400.95 410.11 415.94 434.88 455.12 486.36 526.60 564.07 580.22 584.07 611.07 643.31 668.92 688.27 744.15 760.35 777.79 798.97 817.40 825.74 832.06 877.21 878.73 901.29 917.71 952.16 961.98 988.28 996.19 1022.54 1032.03 1041.29 1082.40 1095.14 1107.42 1110.38 1127.03 1184.70 1199.32 1209.00 1215.14 1238.96 1262.98 1274.63 1322.98 1329.38 1377.32 1387.72 1389.71 1411.67 1416.55 1420.24 1450.42 1481.81 1489.05 1492.77 1534.74 1537.48 1598.07 1619.93 1626.89 1641.58 1666.33 1681.89 1689.24 1724.76 1729.64 1768.23 1773.35 1786.16 1790.02 1819.21 1883.93 1888.64 1894.73 1910.62 1934.26 1941.51 1953.17 1993.56 1998.60 2006.17 2008.42 2020.12 2065.50 2095.48 2100.39 2113.83 2120.94 2134.01 2145.63 2173.47 2211.64 2235.32 2251.01 2260.31 2321.99 2378.11 2404.01 2418.43 3329.68 4412.45 4442.83 4445.77 4548.17 4568.46 4579.15 4598.30 4611.78 4625.12 4628.58 4639.71 4647.82 4665.31 4679.67 4688.03 4707.66 5262.28 Zero-point correction= 0.357763 (Hartree/Particle) Thermal correction to Energy= 0.384305 Thermal correction to Enthalpy= 0.385249 Thermal correction to Gibbs Free Energy= 0.297111 Sum of electronic and zero-point Energies= -1794.928232 Sum of electronic and thermal Energies= -1794.901691 Sum of electronic and thermal Enthalpies= -1794.900746 Sum of electronic and thermal Free Energies= -1794.988885 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.155 101.919 185.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.960 Vibrational 239.377 95.957 104.427 Vibration 1 0.593 1.987 7.755 Vibration 2 0.593 1.986 6.636 Vibration 3 0.593 1.985 6.410 Vibration 4 0.594 1.983 5.731 Vibration 5 0.594 1.982 5.369 Vibration 6 0.596 1.977 4.757 Vibration 7 0.596 1.975 4.606 Vibration 8 0.598 1.968 4.142 Vibration 9 0.599 1.966 4.052 Vibration 10 0.602 1.956 3.658 Vibration 11 0.608 1.934 3.135 Vibration 12 0.614 1.916 2.843 Vibration 13 0.616 1.910 2.759 Vibration 14 0.620 1.895 2.590 Vibration 15 0.632 1.858 2.256 Vibration 16 0.638 1.838 2.122 Vibration 17 0.643 1.823 2.029 Vibration 18 0.649 1.806 1.933 Vibration 19 0.657 1.781 1.811 Vibration 20 0.657 1.779 1.802 Vibration 21 0.679 1.713 1.542 Vibration 22 0.683 1.701 1.503 Vibration 23 0.686 1.694 1.479 Vibration 24 0.694 1.669 1.404 Vibration 25 0.703 1.642 1.329 Vibration 26 0.718 1.600 1.221 Vibration 27 0.739 1.542 1.096 Vibration 28 0.759 1.487 0.992 Vibration 29 0.769 1.463 0.951 Vibration 30 0.771 1.457 0.941 Vibration 31 0.787 1.416 0.876 Vibration 32 0.806 1.367 0.805 Vibration 33 0.822 1.328 0.752 Vibration 34 0.835 1.298 0.714 Vibration 35 0.872 1.212 0.616 Vibration 36 0.883 1.187 0.591 Vibration 37 0.896 1.160 0.564 Vibration 38 0.911 1.128 0.533 Vibration 39 0.924 1.100 0.508 Vibration 40 0.930 1.088 0.497 Vibration 41 0.935 1.078 0.489 Vibration 42 0.969 1.011 0.433 Vibration 43 0.970 1.009 0.432 Q Log10(Q) Ln(Q) Total Bot 0.218125-136 -136.661295 -314.674261 Total V=0 0.790687D+28 27.898004 64.237529 Vib (Bot) 0.227705-152 -152.642627 -351.472636 Vib (Bot) 1 0.182100D+02 1.260310 2.901971 Vib (Bot) 2 0.103678D+02 1.015685 2.338701 Vib (Bot) 3 0.924986D+01 0.966135 2.224609 Vib (Bot) 4 0.656528D+01 0.817253 1.881795 Vib (Bot) 5 0.546990D+01 0.737979 1.699260 Vib (Bot) 6 0.400981D+01 0.603124 1.388745 Vib (Bot) 7 0.371213D+01 0.569623 1.311606 Vib (Bot) 8 0.292973D+01 0.466827 1.074910 Vib (Bot) 9 0.279633D+01 0.446589 1.028308 Vib (Bot) 10 0.228185D+01 0.358287 0.824986 Vib (Bot) 11 0.173453D+01 0.239182 0.550737 Vib (Bot) 12 0.148332D+01 0.171235 0.394283 Vib (Bot) 13 0.141729D+01 0.151460 0.348749 Vib (Bot) 14 0.129193D+01 0.111237 0.256134 Vib (Bot) 15 0.107087D+01 0.029737 0.068472 Vib (Bot) 16 0.990729D+00 -0.004045 -0.009314 Vib (Bot) 17 0.937804D+00 -0.027888 -0.064214 Vib (Bot) 18 0.884769D+00 -0.053170 -0.122428 Vib (Bot) 19 0.821222D+00 -0.085540 -0.196962 Vib (Bot) 20 0.816343D+00 -0.088127 -0.202921 Vib (Bot) 21 0.690401D+00 -0.160898 -0.370482 Vib (Bot) 22 0.672691D+00 -0.172185 -0.396470 Vib (Bot) 23 0.661828D+00 -0.179255 -0.412749 Vib (Bot) 24 0.628394D+00 -0.201768 -0.464588 Vib (Bot) 25 0.595574D+00 -0.225064 -0.518229 Vib (Bot) 26 0.549982D+00 -0.259652 -0.597871 Vib (Bot) 27 0.498778D+00 -0.302093 -0.695594 Vib (Bot) 28 0.457262D+00 -0.339835 -0.782499 Vib (Bot) 29 0.440909D+00 -0.355651 -0.818916 Vib (Bot) 30 0.437144D+00 -0.359375 -0.827492 Vib (Bot) 31 0.411933D+00 -0.385173 -0.886895 Vib (Bot) 32 0.384431D+00 -0.415181 -0.955991 Vib (Bot) 33 0.364347D+00 -0.438485 -1.009648 Vib (Bot) 34 0.350105D+00 -0.455801 -1.049521 Vib (Bot) 35 0.312884D+00 -0.504617 -1.161924 Vib (Bot) 36 0.303057D+00 -0.518475 -1.193834 Vib (Bot) 37 0.292914D+00 -0.533259 -1.227875 Vib (Bot) 38 0.281161D+00 -0.551045 -1.268828 Vib (Bot) 39 0.271403D+00 -0.566385 -1.304150 Vib (Bot) 40 0.267129D+00 -0.573279 -1.320024 Vib (Bot) 41 0.263941D+00 -0.578492 -1.332028 Vib (Bot) 42 0.242468D+00 -0.615346 -1.416887 Vib (Bot) 43 0.241782D+00 -0.616577 -1.419721 Vib (V=0) 0.825416D+12 11.916673 27.439154 Vib (V=0) 1 0.187169D+02 1.272233 2.929425 Vib (V=0) 2 0.108798D+02 1.036621 2.386909 Vib (V=0) 3 0.976337D+01 0.989600 2.278637 Vib (V=0) 4 0.708429D+01 0.850296 1.957880 Vib (V=0) 5 0.599270D+01 0.777623 1.790543 Vib (V=0) 6 0.454087D+01 0.657139 1.513118 Vib (V=0) 7 0.424565D+01 0.627944 1.445895 Vib (V=0) 8 0.347209D+01 0.540591 1.244756 Vib (V=0) 9 0.334068D+01 0.523835 1.206175 Vib (V=0) 10 0.283599D+01 0.452704 1.042390 Vib (V=0) 11 0.230516D+01 0.362701 0.835149 Vib (V=0) 12 0.206532D+01 0.314988 0.725287 Vib (V=0) 13 0.200290D+01 0.301660 0.694598 Vib (V=0) 14 0.188531D+01 0.275382 0.634090 Vib (V=0) 15 0.168185D+01 0.225787 0.519893 Vib (V=0) 16 0.160975D+01 0.206758 0.476079 Vib (V=0) 17 0.156277D+01 0.193895 0.446459 Vib (V=0) 18 0.151628D+01 0.180778 0.416257 Vib (V=0) 19 0.146146D+01 0.164787 0.379436 Vib (V=0) 20 0.145730D+01 0.163548 0.376583 Vib (V=0) 21 0.135244D+01 0.131118 0.301910 Vib (V=0) 22 0.133816D+01 0.126508 0.291296 Vib (V=0) 23 0.132947D+01 0.123678 0.284779 Vib (V=0) 24 0.130304D+01 0.114959 0.264703 Vib (V=0) 25 0.127763D+01 0.106405 0.245007 Vib (V=0) 26 0.124329D+01 0.094572 0.217761 Vib (V=0) 27 0.120624D+01 0.081435 0.187511 Vib (V=0) 28 0.117756D+01 0.070983 0.163445 Vib (V=0) 29 0.116663D+01 0.066935 0.154123 Vib (V=0) 30 0.116415D+01 0.066009 0.151991 Vib (V=0) 31 0.114783D+01 0.059879 0.137877 Vib (V=0) 32 0.113070D+01 0.053349 0.122840 Vib (V=0) 33 0.111867D+01 0.048701 0.112138 Vib (V=0) 34 0.111039D+01 0.045475 0.104710 Vib (V=0) 35 0.108983D+01 0.037358 0.086019 Vib (V=0) 36 0.108467D+01 0.035299 0.081279 Vib (V=0) 37 0.107948D+01 0.033215 0.076481 Vib (V=0) 38 0.107363D+01 0.030855 0.071046 Vib (V=0) 39 0.106891D+01 0.028942 0.066640 Vib (V=0) 40 0.106688D+01 0.028117 0.064743 Vib (V=0) 41 0.106539D+01 0.027508 0.063340 Vib (V=0) 42 0.105569D+01 0.023536 0.054194 Vib (V=0) 43 0.105539D+01 0.023413 0.053911 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.266679D+08 7.425988 17.098970 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000777 -0.000004574 -0.000002081 2 9 -0.000000360 -0.000003245 -0.000002333 3 9 0.000000823 0.000002376 -0.000003377 4 8 0.000000286 0.000002043 0.000000636 5 7 0.000000047 -0.000001533 0.000002560 6 7 -0.000000152 -0.000000344 -0.000001039 7 7 -0.000000412 0.000000384 0.000004757 8 7 -0.000000730 -0.000001199 0.000004888 9 7 0.000000313 0.000003311 0.000003782 10 6 0.000000330 0.000000197 -0.000000417 11 6 0.000000057 -0.000000512 -0.000002636 12 6 -0.000000399 -0.000001905 0.000001281 13 6 0.000000544 0.000000748 -0.000001221 14 6 0.000000412 0.000001644 -0.000004218 15 6 0.000000021 -0.000001449 -0.000002100 16 6 -0.000000602 -0.000001105 -0.000002199 17 6 0.000000162 0.000003007 -0.000001572 18 6 -0.000000425 -0.000001762 -0.000000869 19 6 -0.000000197 -0.000000437 -0.000003425 20 6 0.000000374 0.000003430 -0.000001559 21 6 -0.000000426 -0.000003053 0.000003670 22 6 -0.000000644 -0.000004089 -0.000000925 23 6 0.000000356 0.000001801 -0.000002767 24 6 -0.000000178 -0.000000677 0.000000164 25 6 0.000000365 -0.000000128 0.000005555 26 6 -0.000000260 -0.000002045 0.000000964 27 6 0.000000297 0.000001774 0.000000575 28 6 -0.000000099 -0.000001001 0.000001619 29 6 0.000000394 0.000002785 0.000001656 30 6 0.000000116 0.000001401 0.000002078 31 6 0.000000477 0.000002506 0.000002937 32 1 -0.000000274 -0.000001880 -0.000003634 33 1 -0.000000444 -0.000002163 0.000002102 34 1 -0.000000608 -0.000003685 0.000000436 35 1 0.000000550 0.000002999 -0.000003263 36 1 0.000000424 0.000002353 -0.000004810 37 1 0.000000311 0.000001181 -0.000005818 38 1 0.000000280 0.000002120 0.000002247 39 1 0.000000767 0.000004295 -0.000000288 40 1 -0.000000129 -0.000001813 -0.000003847 41 1 0.000000950 0.000005295 -0.000001519 42 1 -0.000000867 -0.000004391 0.000002650 43 1 -0.000000792 -0.000005530 -0.000000700 44 1 0.000000018 0.000001437 0.000007056 45 1 -0.000000665 -0.000003938 0.000000688 46 1 0.000000468 0.000002800 0.000000295 47 1 -0.000000395 -0.000002092 0.000002184 48 1 0.000000696 0.000004662 0.000001838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007056 RMS 0.000002267 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000483 RMS 0.000000087 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 --- 0.00121 0.00188 0.00276 0.00288 0.00530 Eigenvalues --- 0.00558 0.00858 0.01037 0.01355 0.01371 Eigenvalues --- 0.01441 0.01553 0.01615 0.01705 0.01719 Eigenvalues --- 0.01826 0.01834 0.02175 0.02208 0.02274 Eigenvalues --- 0.02301 0.02322 0.02351 0.02426 0.02478 Eigenvalues --- 0.02612 0.02641 0.02744 0.02818 0.03392 Eigenvalues --- 0.03650 0.03728 0.03792 0.04118 0.04228 Eigenvalues --- 0.04385 0.04447 0.04669 0.04792 0.05178 Eigenvalues --- 0.05377 0.05645 0.06140 0.06669 0.07104 Eigenvalues --- 0.07719 0.07878 0.07882 0.08192 0.09214 Eigenvalues --- 0.09786 0.10474 0.10833 0.11161 0.11442 Eigenvalues --- 0.11584 0.11706 0.11734 0.11911 0.12216 Eigenvalues --- 0.12593 0.13216 0.13897 0.14552 0.15283 Eigenvalues --- 0.16037 0.17290 0.17380 0.17663 0.17914 Eigenvalues --- 0.18319 0.18600 0.18980 0.19163 0.19380 Eigenvalues --- 0.19605 0.19910 0.20844 0.21365 0.21505 Eigenvalues --- 0.22556 0.23158 0.23267 0.23482 0.24357 Eigenvalues --- 0.26587 0.27026 0.27549 0.28628 0.29573 Eigenvalues --- 0.30098 0.30271 0.30486 0.32538 0.33006 Eigenvalues --- 0.33923 0.34476 0.34743 0.34793 0.34902 Eigenvalues --- 0.34957 0.35401 0.35633 0.36213 0.36248 Eigenvalues --- 0.36456 0.36503 0.36836 0.36995 0.37055 Eigenvalues --- 0.37081 0.37304 0.37533 0.37565 0.38467 Eigenvalues --- 0.39386 0.39693 0.41088 0.41360 0.42654 Eigenvalues --- 0.42943 0.43960 0.44652 0.45458 0.46889 Eigenvalues --- 0.47276 0.47327 0.47775 0.48532 0.49267 Eigenvalues --- 0.49511 0.50892 0.52477 0.52639 0.53479 Eigenvalues --- 0.57310 0.60599 1.20208 Angle between quadratic step and forces= 75.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 0.00000 0.00000 0.00000 0.00000 3.31968 R2 3.23348 0.00000 0.00000 0.00000 0.00000 3.23348 R3 2.56593 0.00000 0.00000 0.00000 0.00000 2.56593 R4 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R5 2.66688 -0.00000 0.00000 -0.00000 -0.00000 2.66688 R6 1.84052 -0.00000 0.00000 -0.00000 -0.00000 1.84052 R7 2.57175 -0.00000 0.00000 -0.00000 -0.00000 2.57175 R8 2.73715 -0.00000 0.00000 -0.00000 -0.00000 2.73715 R9 2.54394 0.00000 0.00000 0.00000 0.00000 2.54395 R10 2.45781 -0.00000 0.00000 -0.00000 -0.00000 2.45781 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50968 -0.00000 0.00000 -0.00000 -0.00000 2.50968 R13 2.50310 0.00000 0.00000 0.00000 0.00000 2.50310 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.20956 -0.00000 0.00000 -0.00000 -0.00000 2.20956 R16 2.94507 -0.00000 0.00000 -0.00000 -0.00000 2.94507 R17 2.92150 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89039 0.00000 0.00000 0.00000 0.00000 2.89039 R19 2.88150 0.00000 0.00000 0.00000 0.00000 2.88150 R20 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R21 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 R22 2.06709 -0.00000 0.00000 -0.00000 -0.00000 2.06709 R23 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R24 2.63601 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.06148 -0.00000 0.00000 0.00000 0.00000 2.06148 R27 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R28 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R29 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R30 2.62860 -0.00000 0.00000 -0.00000 -0.00000 2.62860 R31 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R32 2.60152 0.00000 0.00000 0.00000 0.00000 2.60152 R33 2.76657 0.00000 0.00000 0.00000 0.00000 2.76657 R34 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R39 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R40 2.65371 0.00000 0.00000 0.00000 0.00000 2.65371 R41 2.65280 -0.00000 0.00000 -0.00000 -0.00000 2.65280 R42 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R43 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R44 2.05164 0.00000 0.00000 0.00000 0.00000 2.05164 R45 2.61667 -0.00000 0.00000 -0.00000 -0.00000 2.61667 R46 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R47 2.65437 -0.00000 0.00000 -0.00000 -0.00000 2.65437 R48 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R49 2.65210 -0.00000 0.00000 -0.00000 -0.00000 2.65210 R50 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R51 2.69064 0.00000 0.00000 0.00000 0.00000 2.69064 A1 1.55719 -0.00000 0.00000 -0.00000 -0.00000 1.55719 A2 1.86516 -0.00000 0.00000 0.00000 0.00000 1.86516 A3 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A4 1.91172 0.00000 0.00000 0.00000 0.00000 1.91172 A5 2.26802 -0.00000 0.00000 -0.00000 -0.00000 2.26802 A6 1.95172 0.00000 0.00000 0.00000 0.00000 1.95172 A7 1.77971 0.00000 0.00000 0.00000 0.00000 1.77971 A8 1.78497 -0.00000 0.00000 -0.00000 -0.00000 1.78497 A9 1.86440 -0.00000 0.00000 0.00000 0.00000 1.86440 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A12 1.92271 0.00000 0.00000 0.00000 0.00000 1.92271 A13 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93741 A16 1.95733 -0.00000 0.00000 -0.00000 -0.00000 1.95733 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A19 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A20 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A21 1.93298 -0.00000 0.00000 -0.00000 -0.00000 1.93298 A22 1.90041 0.00000 0.00000 0.00000 0.00000 1.90041 A23 1.87602 0.00000 0.00000 0.00000 0.00000 1.87602 A24 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A25 1.95711 0.00000 0.00000 -0.00000 -0.00000 1.95711 A26 1.89990 -0.00000 0.00000 0.00000 0.00000 1.89990 A27 2.14127 0.00000 0.00000 0.00000 0.00000 2.14127 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.02952 -0.00000 0.00000 -0.00000 -0.00000 2.02952 A30 1.92473 -0.00000 0.00000 -0.00000 -0.00000 1.92473 A31 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A32 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A33 1.89529 0.00000 0.00000 0.00000 0.00000 1.89529 A34 1.89213 0.00000 0.00000 0.00000 0.00000 1.89213 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98675 0.00000 0.00000 0.00000 0.00000 1.98675 A37 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07747 0.00000 0.00000 -0.00000 -0.00000 2.07747 A40 2.04504 0.00000 0.00000 0.00000 0.00000 2.04504 A41 2.16061 -0.00000 0.00000 -0.00000 -0.00000 2.16061 A42 2.13348 -0.00000 0.00000 -0.00000 -0.00000 2.13348 A43 2.05583 -0.00000 0.00000 -0.00000 -0.00000 2.05583 A44 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A45 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A46 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A47 2.20121 -0.00000 0.00000 -0.00000 -0.00000 2.20121 A48 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A49 2.11316 -0.00000 0.00000 -0.00000 -0.00000 2.11316 A50 2.12433 0.00000 0.00000 0.00000 0.00000 2.12433 A51 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A54 1.93187 -0.00000 0.00000 -0.00000 -0.00000 1.93187 A55 2.13611 0.00000 0.00000 0.00000 0.00000 2.13611 A56 2.21516 0.00000 0.00000 -0.00000 -0.00000 2.21516 A57 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A58 2.10462 0.00000 0.00000 0.00000 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-2.32869 -0.00000 0.00000 -0.00000 -0.00000 -2.32869 D66 0.81943 -0.00000 0.00000 -0.00000 -0.00000 0.81943 D67 -0.24564 0.00000 0.00000 0.00000 0.00000 -0.24564 D68 2.90249 0.00000 0.00000 0.00000 0.00000 2.90249 D69 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D70 3.12912 -0.00000 0.00000 -0.00000 -0.00000 3.12911 D71 -3.13176 -0.00000 0.00000 0.00000 0.00000 -3.13176 D72 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D73 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D74 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D75 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D76 -3.13452 -0.00000 0.00000 -0.00000 -0.00000 -3.13452 D77 3.13244 0.00000 0.00000 -0.00000 -0.00000 3.13244 D78 -0.00681 0.00000 0.00000 -0.00000 -0.00000 -0.00681 D79 0.00383 -0.00000 0.00000 -0.00000 -0.00000 0.00383 D80 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D81 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D82 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D83 3.13636 0.00000 0.00000 -0.00000 -0.00000 3.13636 D84 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D85 0.00448 -0.00000 0.00000 0.00000 0.00000 0.00448 D86 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D87 -3.13377 -0.00000 0.00000 -0.00000 -0.00000 -3.13377 D88 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D89 -3.13408 -0.00000 0.00000 0.00000 0.00000 -3.13408 D90 0.00722 0.00000 0.00000 0.00000 0.00000 0.00722 D91 0.00403 0.00000 0.00000 0.00001 0.00001 0.00404 D92 -3.13786 0.00000 0.00000 0.00001 0.00001 -3.13785 D93 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D95 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D96 3.13760 0.00000 0.00000 -0.00000 -0.00000 3.13760 D97 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D98 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D99 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D100 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D101 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D102 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D103 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.13995 -0.00000 0.00000 -0.00000 -0.00000 -3.13995 D106 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D107 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D108 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D110 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D111 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D112 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D113 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D114 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D115 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D116 -0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D117 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 D121 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D122 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D123 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.147014D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7567 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7111 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3578 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3434 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4113 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3609 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4484 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3462 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3006 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3776 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3281 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3246 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3554 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1692 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5585 -DE/DX = 0.0 ! ! R17 R(10,12) 1.546 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5295 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5248 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5012 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0961 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0939 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0908 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3949 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3966 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0909 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0922 -DE/DX = 0.0 ! ! R29 R(16,19) 1.385 -DE/DX = 0.0 ! ! R30 R(17,20) 1.391 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0848 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3767 -DE/DX = 0.0 ! ! R33 R(18,24) 1.464 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3875 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3867 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0815 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0807 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4043 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4038 -DE/DX = 0.0 ! ! R42 R(25,44) 1.081 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3835 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0857 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3847 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0845 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4046 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4034 -DE/DX = 0.0 ! ! R50 R(29,48) 1.085 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4238 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2203 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8658 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.7889 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5332 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9481 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.8251 -DE/DX = 0.0 ! ! A7 A(5,7,25) 101.9701 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.2711 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.822 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7837 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7809 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1632 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.6801 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5388 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0057 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.1465 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9776 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5405 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.3282 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.6521 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7515 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8856 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4881 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6608 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1339 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8564 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.6855 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.0297 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2827 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.2789 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7294 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4409 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.5918 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.4112 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3188 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8324 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9821 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1845 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0301 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1723 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7936 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2394 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.7905 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9692 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.642 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.2374 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.1203 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2093 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0753 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7153 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4195 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6101 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9704 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.6881 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.3901 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9193 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.478 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5861 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9324 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5097 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.435 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0552 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5828 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8195 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5977 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.5222 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.1959 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.2799 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9879 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1567 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8554 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9336 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7439 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3225 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9174 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3626 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.72 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9545 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3696 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.6759 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6089 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1516 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2394 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0017 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0289 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4479 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.2179 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3769 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.751 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.6284 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -45.7344 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.9629 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1065 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9449 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.404 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.0187 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.7887 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.7082 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.8692 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.0991 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.338 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.1959 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3211 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.2128 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3816 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.2679 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0819 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.9047 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2856 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.2122 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.07 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4939 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4773 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.9634 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.9496 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.2491 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.5519 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.9431 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.7444 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.4545 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.1686 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.6327 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.4337 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.5488 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -46.009 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.3826 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.6738 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.7684 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.6051 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.2959 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.8537 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.7727 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.8434 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.6114 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.481 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.0643 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.1824 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 125.2723 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0745 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1411 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.121 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.0322 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.7522 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.7723 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.3647 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.4197 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.5602 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 102.1187 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.5073 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.4242 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 46.9499 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -14.0739 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.3002 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.0424 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.2851 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4365 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1938 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.4457 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9171 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0425 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.5948 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.4753 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.3905 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2197 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6461 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0705 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9394 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.7 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3099 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2566 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.5638 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.552 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2447 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -179.5693 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 0.4138 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 0.2312 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -179.7856 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9677 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0938 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1674 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7711 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8937 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0443 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0966 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9655 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.9248 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.0389 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.0586 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.9777 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.9061 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.1295 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.0775 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8869 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0034 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9719 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.9607 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.0077 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0343 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.9695 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9296 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0666 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0478 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9417 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.9835 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.0269 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0291 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9604 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9672 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0433 -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 0.299337D+01 0.760839D+01 0.253789D+02 x -0.205712D+01 -0.522867D+01 -0.174410D+02 y -0.108421D+01 -0.275578D+01 -0.919229D+01 z 0.188495D+01 0.479107D+01 0.159813D+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 0.360987D+03 0.534927D+02 0.595186D+02 aniso 0.289650D+03 0.429217D+02 0.477568D+02 xx 0.512368D+03 0.759250D+02 0.844780D+02 yx 0.387423D+02 0.574102D+01 0.638775D+01 yy 0.211371D+03 0.313219D+02 0.348504D+02 zx -0.431569D+02 -0.639519D+01 -0.711561D+01 zy -0.441605D+02 -0.654391D+01 -0.728108D+01 zz 0.359221D+03 0.532311D+02 0.592275D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.80082148 -0.99043246 3.10383079 9 -2.23639982 0.42117799 7.38103655 9 -11.00066346 -0.74873139 7.91474171 8 -2.76288900 0.08312536 -0.64863588 7 -2.47639031 4.70679798 2.57136060 7 2.69899322 -2.10966633 -1.13696647 7 -3.81770416 5.27136211 0.45097575 7 -5.16039925 7.64081788 3.76467572 7 9.37307815 -2.66922713 -13.88316754 6 -2.14560651 0.10321872 1.94574043 6 -0.37807783 -2.20440835 2.41918495 6 -0.74084308 2.59026525 2.55924225 6 -4.52501415 -0.14419529 3.56794843 6 -1.58838112 -4.64325384 1.47564440 6 2.18258241 -1.84744102 1.25162711 6 -4.47822974 0.02204575 6.19829107 6 -6.89017916 -0.53303802 2.46346042 6 5.20702664 -1.62921920 -1.64338868 6 -6.60825705 -0.16853621 7.70704314 6 -9.08708506 -0.74340423 3.89136487 6 -3.32734663 6.11030679 4.51498849 6 6.62983788 -0.98578073 0.43735372 6 -8.90273191 -0.55528109 6.49853982 6 6.12467853 -1.83959036 -4.24483977 6 -5.38792279 7.04279584 1.28461025 6 8.66539188 -1.38733532 -4.86322534 6 4.44502548 -2.50858793 -6.18611337 6 9.50816046 -1.59566596 -7.32926015 6 5.26675908 -2.72364835 -8.66107701 6 7.81093848 -2.26876297 -9.25593082 6 8.66862195 -2.48816822 -11.79675611 1 -0.12259413 -2.31527583 4.47174711 1 0.69720974 2.91249823 1.10974593 1 0.17530220 2.52985497 4.40479755 1 -1.83690093 -4.57283362 -0.56958703 1 -3.43569299 -4.93012357 2.35400704 1 -0.39447846 -6.26387014 1.93181578 1 -3.46009957 1.73984460 -1.04449399 1 -6.97828606 -0.68214720 0.42080897 1 -6.47723812 -0.01633697 9.74327837 1 -10.91246809 -1.04689548 3.01412060 1 -2.54984040 5.95728869 6.39877505 1 8.61957080 -0.53771896 0.54280054 1 -6.73358221 7.93715983 0.03479676 1 10.00539128 -0.86630399 -3.39961007 1 2.48105673 -2.85545185 -5.71410182 1 11.47542335 -1.24278032 -7.78532721 1 3.95379851 -3.24270574 -10.14783359 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.299337D+01 0.760839D+01 0.253789D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.299337D+01 0.760839D+01 0.253789D+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 0.360987D+03 0.534927D+02 0.595186D+02 aniso 0.289650D+03 0.429217D+02 0.477568D+02 xx 0.391756D+03 0.580523D+02 0.645919D+02 yx -0.167824D+01 -0.248689D+00 -0.276704D+00 yy 0.202267D+03 0.299729D+02 0.333494D+02 zx -0.725047D+02 -0.107441D+02 -0.119544D+02 zy 0.380943D+02 0.564499D+01 0.628090D+01 zz 0.488936D+03 0.724528D+02 0.806146D+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,0.7555756292,-1.46485421 7,2.5903278099\F,-3.5587488179,-1.029026853,1.7269954432\F,-6.95211890 32,-0.9922115548,-1.5066339354\O,-0.8091991061,0.3880784711,-1.2049714 227\N,-2.2462231455,1.9975289101,0.8584250535\N,1.5983362613,-1.026740 802,0.1982973721\N,-2.0248484618,2.7870568773,-0.2277222426\N,-3.92604 74382,3.4133712497,0.8423570932\N,8.787179276,0.6046175005,-1.72922016 05\C,-1.5223111582,-0.1492980443,-0.1121196964\C,-0.843690479,-1.50574 39303,0.2461287102\C,-1.418485664,0.8297178343,1.0798669921\C,-2.98649 45126,-0.3882985445,-0.4842796688\C,-0.7583057095,-2.4137649707,-0.975 8793421\C,0.514418302,-1.3152291483,0.856703509\C,-3.9389064398,-0.815 3463788,0.4410999715\C,-3.4422956544,-0.1746425267,-1.786977829\C,2.68 62557724,-0.8986092596,1.0337096198\C,-5.2726998481,-1.0251035203,0.13 27167337\C,-4.7702234412,-0.3731248604,-2.1504150202\C,-3.3862975692,2 .37669044,1.4656435184\C,2.4122907625,-1.099337536,2.3678215441\C,-5.6 642768301,-0.7962036597,-1.1785326987\C,3.9941879087,-0.5765214628,0.4 602289091\C,-3.0613139391,3.6161281777,-0.1814333547\C,5.1373849242,-0 .4432889804,1.2648128078\C,4.1229712312,-0.3942025968,-0.9257109455\C, 6.3677631483,-0.1401110799,0.7096153391\C,5.3492349762,-0.0908877504,- 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LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 4 hours 45 minutes 7.4 seconds. Elapsed time: 0 days 1 hours 11 minutes 20.8 seconds. File lengths (MBytes): RWF= 1793 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 13 11:10:02 2023.