Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_n-octanol.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-79463.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= 79465. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 13-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m06l/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=n-octanol) ---------------------------------------------------------------------- 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=25,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 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=25,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.73544 -1.50277 2.59342 F -3.55484 -0.97353 1.74944 F -6.96354 -0.98805 -1.46795 O -0.81169 0.34921 -1.23332 N -2.20516 1.99851 0.82939 N 1.58724 -1.04206 0.20803 N -1.99167 2.77073 -0.26984 N -3.86554 3.43902 0.82627 N 8.75047 0.68107 -1.71603 C -1.51753 -0.16621 -0.12885 C -0.85061 -1.52719 0.23703 C -1.38858 0.82438 1.05073 C -2.988 -0.39623 -0.48189 C -0.75654 -2.43132 -0.98711 C 0.50315 -1.34164 0.85681 C -3.93961 -0.78844 0.45859 C -3.44828 -0.21471 -1.78771 C 2.67097 -0.91427 1.04697 C -5.27685 -0.99268 0.16264 C -4.77949 -0.41006 -2.13864 C -3.331 2.40356 1.45048 C 2.39237 -1.1253 2.37848 C -5.67489 -0.79619 -1.15229 C 3.97587 -0.57669 0.47562 C -3.01576 3.6152 -0.2133 C 5.13119 -0.49803 1.26809 C 4.08582 -0.32217 -0.89985 C 6.35623 -0.17546 0.71162 C 5.3075 0.0009 -1.46618 C 6.45693 0.07796 -0.66559 C 7.71679 0.40938 -1.24312 H -1.50153 -1.99045 0.98875 H -0.34078 1.12922 1.13216 H -1.70152 0.37956 1.99682 H -0.09845 -1.98168 -1.73163 H -1.74236 -2.58038 -1.43541 H -0.35157 -3.40772 -0.71183 H -1.03399 1.29546 -1.2957 H -2.72247 0.08194 -2.53765 H -5.98032 -1.29121 0.92971 H -5.12731 -0.26737 -3.15509 H -3.7055 1.91955 2.34255 H 3.06325 -1.08595 3.22494 H -3.14084 4.39241 -0.95398 H 5.07366 -0.69651 2.33462 H 3.1911 -0.38196 -1.51038 H 7.2449 -0.11813 1.33168 H 5.38493 0.19708 -2.53075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7595 estimate D2E/DX2 ! ! R2 R(1,22) 1.7129 estimate D2E/DX2 ! ! R3 R(2,16) 1.3596 estimate D2E/DX2 ! ! R4 R(3,23) 1.3405 estimate D2E/DX2 ! ! R5 R(4,10) 1.4084 estimate D2E/DX2 ! ! R6 R(4,38) 0.974 estimate D2E/DX2 ! ! R7 R(5,7) 1.3602 estimate D2E/DX2 ! ! R8 R(5,12) 1.4472 estimate D2E/DX2 ! ! R9 R(5,21) 1.3481 estimate D2E/DX2 ! ! R10 R(6,15) 1.2984 estimate D2E/DX2 ! ! R11 R(6,18) 1.3765 estimate D2E/DX2 ! ! R12 R(7,25) 1.3286 estimate D2E/DX2 ! ! R13 R(8,21) 1.3219 estimate D2E/DX2 ! ! R14 R(8,25) 1.3542 estimate D2E/DX2 ! ! R15 R(9,31) 1.1687 estimate D2E/DX2 ! ! R16 R(10,11) 1.5591 estimate D2E/DX2 ! ! R17 R(10,12) 1.5457 estimate D2E/DX2 ! ! R18 R(10,13) 1.5297 estimate D2E/DX2 ! ! R19 R(11,14) 1.5247 estimate D2E/DX2 ! ! R20 R(11,15) 1.5004 estimate D2E/DX2 ! ! R21 R(11,32) 1.097 estimate D2E/DX2 ! ! R22 R(12,33) 1.0943 estimate D2E/DX2 ! ! R23 R(12,34) 1.0913 estimate D2E/DX2 ! ! R24 R(13,16) 1.3942 estimate D2E/DX2 ! ! R25 R(13,17) 1.3964 estimate D2E/DX2 ! ! R26 R(14,35) 1.0907 estimate D2E/DX2 ! ! R27 R(14,36) 1.0932 estimate D2E/DX2 ! ! R28 R(14,37) 1.0923 estimate D2E/DX2 ! ! R29 R(16,19) 1.3847 estimate D2E/DX2 ! ! R30 R(17,20) 1.3905 estimate D2E/DX2 ! ! R31 R(17,39) 1.085 estimate D2E/DX2 ! ! R32 R(18,22) 1.3766 estimate D2E/DX2 ! ! R33 R(18,24) 1.464 estimate D2E/DX2 ! ! R34 R(19,23) 1.3878 estimate D2E/DX2 ! ! R35 R(19,40) 1.0828 estimate D2E/DX2 ! ! R36 R(20,23) 1.387 estimate D2E/DX2 ! ! R37 R(20,41) 1.0837 estimate D2E/DX2 ! ! R38 R(21,42) 1.0818 estimate D2E/DX2 ! ! R39 R(22,43) 1.0808 estimate D2E/DX2 ! ! R40 R(24,26) 1.4032 estimate D2E/DX2 ! ! R41 R(24,27) 1.4031 estimate D2E/DX2 ! ! R42 R(25,44) 1.0809 estimate D2E/DX2 ! ! R43 R(26,28) 1.3836 estimate D2E/DX2 ! ! R44 R(26,45) 1.0864 estimate D2E/DX2 ! ! R45 R(27,29) 1.3848 estimate D2E/DX2 ! ! R46 R(27,46) 1.0848 estimate D2E/DX2 ! ! R47 R(28,30) 1.4039 estimate D2E/DX2 ! ! R48 R(28,47) 1.0851 estimate D2E/DX2 ! ! R49 R(29,30) 1.4029 estimate D2E/DX2 ! ! R50 R(29,48) 1.0853 estimate D2E/DX2 ! ! R51 R(30,31) 1.425 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.0642 estimate D2E/DX2 ! ! A2 A(10,4,38) 106.9391 estimate D2E/DX2 ! ! A3 A(7,5,12) 119.7116 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.4401 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.1305 estimate D2E/DX2 ! ! A6 A(15,6,18) 111.9775 estimate D2E/DX2 ! ! A7 A(5,7,25) 101.8578 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.1603 estimate D2E/DX2 ! ! A9 A(4,10,11) 106.8035 estimate D2E/DX2 ! ! A10 A(4,10,12) 108.7897 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.8428 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.1595 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.5173 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.6524 estimate D2E/DX2 ! ! A15 A(10,11,14) 110.83 estimate D2E/DX2 ! ! A16 A(10,11,15) 112.0195 estimate D2E/DX2 ! ! A17 A(10,11,32) 105.9992 estimate D2E/DX2 ! ! A18 A(14,11,15) 110.4448 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.6549 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.7306 estimate D2E/DX2 ! ! A21 A(5,12,10) 110.8634 estimate D2E/DX2 ! ! A22 A(5,12,33) 109.0048 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.5471 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.373 estimate D2E/DX2 ! ! A25 A(10,12,34) 112.1138 estimate D2E/DX2 ! ! A26 A(33,12,34) 108.8825 estimate D2E/DX2 ! ! A27 A(10,13,16) 122.8704 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.873 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.2563 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.9266 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.7604 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.5238 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.6871 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.4721 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.4091 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.8336 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.0306 estimate D2E/DX2 ! ! A38 A(6,15,11) 125.1314 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.0501 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.1369 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.8097 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.2295 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.4773 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.2917 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.5792 estimate D2E/DX2 ! ! A46 A(6,18,24) 119.0344 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.3864 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.2958 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.1082 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.5959 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5341 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.7003 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7655 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.8237 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.3163 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.8587 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.5434 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.676 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.779 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.59 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.536 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.874 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.7632 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.6209 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.6159 estimate D2E/DX2 ! ! A66 A(7,25,8) 115.7009 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.1372 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.1596 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.9913 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.0398 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.9682 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.8209 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.4941 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.6849 estimate D2E/DX2 ! ! A75 A(26,28,30) 120.0075 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.5031 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.4893 estimate D2E/DX2 ! ! A78 A(27,29,30) 120.1499 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.4166 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.4335 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.4145 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.1964 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.389 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9573 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 180.0044 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.4194 estimate D2E/DX2 ! ! D2 D(22,1,15,11) -178.8537 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.4046 estimate D2E/DX2 ! ! D4 D(15,1,22,43) -179.9772 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -163.1501 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -44.2676 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 77.6143 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 172.271 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 1.0193 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -59.1401 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 60.0714 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 177.9693 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 110.048 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -130.7405 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -12.8426 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -1.4244 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 178.9681 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -171.4753 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 8.9172 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.3061 estimate D2E/DX2 ! ! D21 D(18,6,15,11) 178.9324 estimate D2E/DX2 ! ! D22 D(15,6,18,22) -0.0174 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.9488 estimate D2E/DX2 ! ! D24 D(5,7,25,8) -0.3334 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.1358 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 1.1217 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.2928 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4785 estimate D2E/DX2 ! ! D29 D(21,8,25,44) -179.9357 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -52.3688 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 71.4803 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -171.2809 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -170.3568 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -46.5077 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 70.7311 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 67.7222 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -168.4287 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -51.1899 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 73.6674 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -45.9233 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -166.1252 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -169.5762 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 70.8331 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -49.3688 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -48.3302 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -167.9209 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 71.8772 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -174.1505 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 5.6343 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 68.2596 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -111.9556 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -53.3654 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 126.4194 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.1479 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -55.9772 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -176.1445 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -60.5982 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 179.2767 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 59.1094 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -179.1706 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.7043 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.4629 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 102.7086 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -76.4785 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -133.2269 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 47.586 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -13.4874 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 167.3255 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.195 estimate D2E/DX2 ! ! D70 D(10,13,16,19) 179.5138 estimate D2E/DX2 ! ! D71 D(17,13,16,2) -179.5991 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2803 estimate D2E/DX2 ! ! D73 D(10,13,17,20) -179.7081 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.7365 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.0904 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.465 estimate D2E/DX2 ! ! D77 D(2,16,19,23) 179.5906 estimate D2E/DX2 ! ! D78 D(2,16,19,40) -0.2651 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.2598 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.5959 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.1041 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9571 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.6474 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.4138 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.3339 estimate D2E/DX2 ! ! D86 D(6,18,22,43) 179.8624 estimate D2E/DX2 ! ! D87 D(24,18,22,1) -179.7406 estimate D2E/DX2 ! ! D88 D(24,18,22,43) -0.212 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -176.7555 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 3.2867 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 3.3219 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -176.6358 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.933 estimate D2E/DX2 ! ! D94 D(16,19,23,20) -0.0449 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.212 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.81 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.8936 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1286 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0464 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.9314 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.895 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 0.4115 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.0632 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.6304 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.9226 estimate D2E/DX2 ! ! D106 D(18,24,27,46) 0.056 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.0365 estimate D2E/DX2 ! ! D108 D(26,24,27,46) -179.903 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.0498 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.9178 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.647 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.221 estimate D2E/DX2 ! ! D113 D(24,27,29,30) -0.0031 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.9635 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.8605 estimate D2E/DX2 ! ! D116 D(46,27,29,48) -0.0999 estimate D2E/DX2 ! ! D117 D(26,28,30,29) 0.009 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9455 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.8783 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.0762 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.0172 estimate D2E/DX2 ! ! D122 D(27,29,30,31) 179.9717 estimate D2E/DX2 ! ! D123 D(48,29,30,28) 179.978 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0676 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735437 -1.502767 2.593423 2 9 0 -3.554844 -0.973530 1.749444 3 9 0 -6.963536 -0.988048 -1.467946 4 8 0 -0.811691 0.349206 -1.233319 5 7 0 -2.205158 1.998514 0.829386 6 7 0 1.587236 -1.042058 0.208030 7 7 0 -1.991666 2.770734 -0.269836 8 7 0 -3.865535 3.439025 0.826272 9 7 0 8.750474 0.681073 -1.716028 10 6 0 -1.517532 -0.166205 -0.128851 11 6 0 -0.850610 -1.527192 0.237031 12 6 0 -1.388575 0.824378 1.050729 13 6 0 -2.988003 -0.396234 -0.481891 14 6 0 -0.756539 -2.431319 -0.987106 15 6 0 0.503154 -1.341635 0.856811 16 6 0 -3.939606 -0.788441 0.458591 17 6 0 -3.448278 -0.214712 -1.787705 18 6 0 2.670967 -0.914267 1.046966 19 6 0 -5.276850 -0.992679 0.162635 20 6 0 -4.779491 -0.410060 -2.138641 21 6 0 -3.331000 2.403561 1.450478 22 6 0 2.392372 -1.125303 2.378477 23 6 0 -5.674888 -0.796187 -1.152289 24 6 0 3.975867 -0.576685 0.475621 25 6 0 -3.015759 3.615201 -0.213304 26 6 0 5.131190 -0.498026 1.268091 27 6 0 4.085822 -0.322165 -0.899848 28 6 0 6.356225 -0.175455 0.711618 29 6 0 5.307505 0.000897 -1.466175 30 6 0 6.456929 0.077956 -0.665585 31 6 0 7.716786 0.409382 -1.243120 32 1 0 -1.501529 -1.990452 0.988746 33 1 0 -0.340776 1.129224 1.132161 34 1 0 -1.701523 0.379557 1.996821 35 1 0 -0.098449 -1.981682 -1.731625 36 1 0 -1.742363 -2.580379 -1.435411 37 1 0 -0.351570 -3.407723 -0.711828 38 1 0 -1.033995 1.295456 -1.295699 39 1 0 -2.722468 0.081944 -2.537647 40 1 0 -5.980317 -1.291208 0.929714 41 1 0 -5.127312 -0.267368 -3.155089 42 1 0 -3.705500 1.919545 2.342547 43 1 0 3.063253 -1.085947 3.224941 44 1 0 -3.140841 4.392413 -0.953984 45 1 0 5.073657 -0.696508 2.334617 46 1 0 3.191101 -0.381959 -1.510383 47 1 0 7.244895 -0.118132 1.331683 48 1 0 5.384932 0.197079 -2.530745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404419 0.000000 3 F 8.719738 4.687322 0.000000 4 O 4.524087 4.262792 6.299881 0.000000 5 N 4.900805 3.391343 6.069551 2.986088 0.000000 6 N 2.574474 5.368579 8.713640 3.125372 4.900348 7 N 5.822212 4.532166 6.346921 2.860846 1.360217 8 N 6.979475 4.518785 5.870266 4.807792 2.198166 9 N 9.358490 12.890619 15.804354 9.580091 11.324339 10 C 3.777968 2.886244 5.668118 1.408442 2.465169 11 C 2.840550 3.147510 6.369104 2.384180 3.823125 12 C 3.508124 2.900586 6.380345 2.403218 1.447203 13 C 4.954390 2.373486 4.138528 2.420053 2.840266 14 C 3.988532 4.176645 6.390700 2.791949 5.002156 15 C 1.759472 4.171288 7.828217 2.992725 4.300268 16 C 5.188815 1.359633 3.591036 3.733718 3.303470 17 C 6.193290 3.619197 3.613493 2.752624 3.645940 18 C 2.546397 6.265597 9.957604 4.350284 5.684033 19 C 6.505115 2.341716 2.346002 4.866928 4.339019 20 C 7.348528 4.115151 2.356683 4.139992 4.608427 21 C 5.753402 3.397680 5.763291 4.215455 1.348087 22 C 1.712926 5.982315 10.116661 5.048293 5.770199 23 C 7.458008 3.598068 1.340546 4.996917 4.876107 24 C 3.980339 7.647988 11.118328 5.167055 6.705361 25 C 6.938500 5.019905 6.192655 4.070021 2.087571 26 C 4.699857 8.712347 12.410013 6.503283 7.761905 27 C 4.982152 8.113125 11.083973 4.954551 6.924755 28 C 6.074225 9.997164 13.521348 7.445607 8.833872 29 C 6.296439 9.477919 12.310827 6.133523 8.105565 30 C 6.771653 10.352468 13.486624 7.295803 8.997513 31 C 8.192351 11.743829 14.748397 8.528695 10.259902 32 H 2.795862 2.414310 6.072369 3.299613 4.053682 33 H 3.197014 3.890096 7.423230 2.534893 2.079245 34 H 3.136535 2.307994 6.446994 3.350601 2.058537 35 H 4.430662 5.008081 6.941632 2.487983 5.180633 36 H 4.851004 4.001294 5.458683 3.080497 5.129303 37 H 3.966753 4.716367 7.081288 3.820756 5.919335 38 H 5.107466 4.558056 6.356376 0.974012 2.526242 39 H 6.387198 4.492886 4.502866 2.328899 3.908678 40 H 6.921997 2.579883 2.609099 5.838182 5.008409 41 H 8.303218 5.198631 2.595679 4.764236 5.435922 42 H 5.612226 2.957085 5.795580 4.860752 2.132350 43 H 2.447709 6.781514 11.071101 6.078728 6.558105 44 H 7.897010 6.022729 6.620160 4.674451 3.128364 45 H 4.420089 8.652757 12.626896 6.961394 7.906327 46 H 4.911998 7.515597 10.172797 4.078445 6.345138 47 H 6.773643 10.841614 14.507729 8.467952 9.697216 48 H 7.124912 9.980478 12.450652 6.332819 8.493828 6 7 8 9 10 6 N 0.000000 7 N 5.251122 0.000000 8 N 7.084846 2.271442 0.000000 9 N 7.614667 11.038647 13.161811 0.000000 10 C 3.243484 2.978303 4.407160 10.424440 0.000000 11 C 2.485818 4.475611 5.839545 10.043490 1.559147 12 C 3.612364 2.428150 3.608613 10.510747 1.545734 13 C 4.671819 3.326761 4.146151 11.852237 1.529652 14 C 2.975177 5.394569 6.885865 10.030035 2.538987 15 C 1.298421 4.940146 6.476194 8.872944 2.536994 16 C 5.538329 4.122233 4.244072 12.958648 2.568795 17 C 5.479403 3.652196 4.511848 12.231808 2.545963 18 C 1.376451 6.087146 7.856571 6.865832 4.414257 19 C 6.864414 5.014254 4.698109 14.251198 3.860116 20 C 6.814800 4.624051 4.943833 13.580469 3.839153 21 C 6.132293 2.210907 1.321948 12.607765 3.519466 22 C 2.316466 6.435251 7.899610 7.775180 4.742775 23 C 7.392521 5.202670 5.012533 14.511760 4.327576 24 C 2.448211 6.882759 8.816829 5.402051 5.541779 25 C 6.561642 1.328566 1.354207 12.219310 4.068273 26 C 3.738892 7.986557 9.830393 4.836782 6.801989 27 C 2.826406 6.848270 8.963823 4.840621 5.658298 28 C 4.873177 8.906771 10.842601 3.515613 7.918492 29 C 4.210834 7.898172 10.060850 3.518395 6.956830 30 C 5.072627 8.876172 10.957905 2.593748 7.996232 31 C 6.464047 10.038790 12.149538 1.168747 9.319095 32 H 3.324069 4.949056 5.924031 10.934186 2.139429 33 H 3.047247 2.717644 4.225243 9.537497 2.157091 34 H 4.004585 3.307513 3.926000 11.095963 2.202315 35 H 2.736181 5.320391 7.079395 9.240884 2.806891 36 H 4.019149 5.482256 6.771728 10.991608 2.754248 37 H 3.193975 6.407699 7.848035 10.028653 3.493819 38 H 3.820474 2.036166 4.137060 9.812746 1.931785 39 H 5.232177 3.592580 4.888000 11.517917 2.704764 40 H 7.605969 5.817872 5.182481 15.095895 4.722567 41 H 7.549561 5.233261 5.583965 13.984398 4.711567 42 H 6.429643 3.238255 2.152561 13.158918 3.904531 43 H 3.358914 7.255319 8.616095 7.738218 5.751299 44 H 7.296469 2.102024 2.145563 12.480310 4.908867 45 H 4.098403 8.289978 9.964281 5.641315 7.056463 46 H 2.441528 6.191890 8.357989 5.663829 4.911864 47 H 5.841690 9.809407 11.676920 3.491996 8.883445 48 H 4.843433 8.133241 10.361029 3.496411 7.317450 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.522769 2.529227 0.000000 14 C 1.524732 3.892532 3.062065 0.000000 15 C 1.500412 2.882335 3.856693 2.484807 0.000000 16 C 3.183824 3.075642 1.394231 3.862771 4.494744 17 C 3.545425 3.657703 1.396407 3.577676 4.886434 18 C 3.665130 4.416195 5.884701 4.264586 2.217705 19 C 4.459018 4.382818 2.451526 4.881066 5.831989 20 C 4.725242 4.816039 2.440172 4.647113 6.143851 21 C 4.803708 2.535080 3.419144 5.995476 5.392557 22 C 3.906947 4.456426 6.136911 4.790456 2.435449 23 C 5.073287 5.084486 2.797990 5.185663 6.519371 24 C 4.924964 5.574134 7.031705 5.289131 3.576337 25 C 5.597756 3.469034 4.020512 6.501019 6.172367 26 C 6.156639 6.656075 8.306268 6.594611 4.722239 27 C 5.207009 5.923541 7.086549 5.282481 4.118335 28 C 7.347850 7.816431 9.422728 7.652842 5.969882 29 C 6.569501 7.200723 8.363132 6.551169 5.502767 30 C 7.536003 8.065656 9.458612 7.644211 6.307168 31 C 8.907381 9.399019 10.762016 8.940490 7.714419 32 H 1.096987 2.817777 2.629431 2.157166 2.111190 33 H 2.849164 1.094278 3.455430 4.164327 2.625487 34 H 2.730679 1.091280 2.898430 4.206880 3.020385 35 H 2.155902 4.156909 3.524912 1.090672 2.733420 36 H 2.168292 4.230653 2.689109 1.093181 3.439639 37 H 2.164664 4.700284 4.009079 1.092311 2.731282 38 H 3.217178 2.419373 2.709658 3.749808 3.735020 39 H 3.713759 3.899605 2.127274 3.547611 4.894237 40 H 5.181640 5.057118 3.427470 5.679957 6.484077 41 H 5.602126 5.732274 3.426257 5.337274 6.996538 42 H 4.946068 2.869900 3.722242 6.221975 5.527701 43 H 4.943746 5.309926 7.129797 5.843131 3.496788 44 H 6.457972 4.451987 4.814288 7.228369 7.031144 45 H 6.339309 6.761797 8.544779 6.930700 4.846607 46 H 4.549774 5.384048 6.264130 4.478566 3.708051 47 H 8.289808 8.689307 10.396085 8.645841 6.868299 48 H 7.036738 7.687708 8.640362 6.856308 6.137991 16 17 18 19 20 16 C 0.000000 17 C 2.369897 0.000000 18 C 6.637898 6.780110 0.000000 19 C 1.384747 2.784373 7.997249 0.000000 20 C 2.755756 1.390484 8.118598 2.425424 0.000000 21 C 3.397516 4.165926 6.869819 4.120597 4.785015 22 C 6.625208 7.231835 1.376616 7.984016 8.505971 23 C 2.367741 2.387396 8.631568 1.387829 1.386982 24 C 7.918323 7.769916 1.463954 9.267350 9.138841 25 C 4.549395 4.163417 7.378564 5.146496 4.797958 26 C 9.111475 9.111829 2.504965 10.478264 10.480227 27 C 8.152930 7.586995 2.478404 9.446591 8.951877 28 C 10.317166 10.118124 3.773517 11.674659 11.497095 29 C 9.478230 8.764337 3.755627 10.754942 10.117736 30 C 10.492967 9.972860 4.272101 11.811595 11.343068 31 C 11.840696 11.195746 5.697090 13.144447 12.555094 32 H 2.769497 3.827762 4.309442 3.991373 4.798252 33 H 4.133124 4.470833 3.640564 5.459604 5.724485 34 H 2.956245 4.210338 4.657776 4.246202 5.215307 35 H 4.579886 3.787701 4.065662 5.601980 4.954575 36 H 3.409716 2.937795 5.330629 4.191317 3.798548 37 H 4.593966 4.576290 4.294928 5.554773 5.534281 38 H 3.982805 2.889886 4.908941 5.036280 4.200961 39 H 3.349095 1.084997 6.552177 3.869264 2.152352 40 H 2.153888 3.867096 8.660286 1.082772 3.410749 41 H 3.839381 2.166026 8.881942 3.399372 1.083747 42 H 3.307156 4.656200 7.097066 3.962601 5.163484 43 H 7.535333 8.263517 2.219671 8.885029 9.525412 44 H 5.429055 4.692037 8.120454 5.899880 5.210790 45 H 9.206891 9.478873 2.734663 10.580086 10.824815 46 H 7.408716 6.647273 2.663442 8.653217 7.995363 47 H 11.238535 11.139293 4.651420 12.606570 12.518555 48 H 9.841463 8.873966 4.626090 11.060896 10.190086 21 22 23 24 25 21 C 0.000000 22 C 6.787566 0.000000 23 C 4.744112 8.812225 0.000000 24 C 7.951259 2.535606 9.789553 0.000000 25 C 2.082215 7.644448 5.235743 8.181037 0.000000 26 C 8.947689 3.021185 11.077836 1.403199 9.245861 27 C 8.243959 3.776270 9.775474 1.403134 8.149027 28 C 10.051844 4.403721 12.190453 2.425445 10.151780 29 C 9.428861 4.954561 11.015753 2.424342 9.160218 30 C 10.280550 5.218694 12.173003 2.808305 10.121684 31 C 11.544947 6.619714 13.446136 4.233305 11.248347 32 H 4.781999 4.224015 4.840168 5.680132 5.929685 33 H 3.265991 3.755835 6.113810 4.687705 3.891772 34 H 2.655236 4.378383 5.204507 5.954931 4.132948 35 H 6.309162 4.881651 5.730419 4.842107 6.491617 36 H 5.974260 5.810251 4.327615 6.353345 6.442072 37 H 6.879214 4.721085 5.945741 5.305801 7.527808 38 H 3.747748 5.576705 5.092487 5.633933 3.237311 39 H 4.654606 7.196340 3.377442 7.374366 4.239398 40 H 4.576177 8.498727 2.161728 9.992114 5.845335 41 H 5.618883 9.375609 2.142591 9.805386 5.309152 42 H 1.081808 6.815896 4.844334 8.289751 3.143782 43 H 7.497457 1.080801 9.777485 2.941254 8.418831 44 H 3.126201 8.495112 5.777741 8.796774 1.080884 45 H 9.001688 2.715710 11.300428 2.162260 9.514273 46 H 7.685286 4.039030 8.882881 2.144292 7.495653 47 H 10.873022 5.065289 13.173863 3.410228 11.027501 48 H 9.832913 5.899540 11.189564 3.409166 9.360860 26 27 28 29 30 26 C 0.000000 27 C 2.413230 0.000000 28 C 1.383627 2.788024 0.000000 29 C 2.784999 1.384776 2.423571 0.000000 30 C 2.414217 2.416014 1.403940 1.402875 0.000000 31 C 3.716837 3.719798 2.452379 2.453823 1.425002 32 H 6.804288 6.129312 8.069406 7.507000 8.387620 33 H 5.710414 5.082358 6.835852 6.318825 7.109560 34 H 6.927277 6.509721 8.178453 7.827017 8.587183 35 H 6.208756 4.577551 7.134053 5.764150 6.953526 36 H 7.674037 6.273285 8.716681 7.507634 8.653772 37 H 6.515142 5.408000 7.580783 6.649275 7.649036 38 H 6.913690 5.383858 7.797965 6.474532 7.615333 39 H 8.746425 7.014164 9.646069 8.101548 9.368349 40 H 11.144919 10.276843 12.388815 11.611406 12.613670 41 H 11.173835 9.485302 12.117405 10.574015 11.853755 42 H 9.224218 8.731729 10.406117 9.971050 10.757103 43 H 2.907108 4.317742 4.241398 5.312670 5.292249 44 H 9.863088 8.628721 10.669298 9.535319 10.526866 45 H 1.086362 3.402604 2.133214 3.871315 3.393295 46 H 3.390772 1.084829 3.872718 2.151209 3.404532 47 H 2.148514 3.873126 1.085127 3.405240 2.156020 48 H 3.870234 2.148750 3.405159 1.085261 2.154574 31 32 33 34 35 31 C 0.000000 32 H 9.783545 0.000000 33 H 8.431159 3.331710 0.000000 34 H 9.960053 2.583245 1.777996 0.000000 35 H 8.187412 3.060903 4.235296 4.695381 0.000000 36 H 9.922255 2.506502 4.724196 4.532450 1.774439 37 H 8.941528 2.494597 4.897377 4.847952 1.771341 38 H 8.795684 4.029202 2.530354 3.482119 3.435828 39 H 10.524307 4.268602 4.498527 4.657500 3.434196 40 H 13.972253 4.533428 6.140350 4.715745 6.492754 41 H 13.003248 5.769462 6.575858 6.220669 5.500417 42 H 12.066740 4.688106 3.662104 2.550885 6.695466 43 H 6.622307 5.162938 4.568821 5.134109 5.946953 44 H 11.568760 6.870408 4.779202 5.184776 7.105629 45 H 4.583593 6.835110 5.839117 6.868412 6.703482 46 H 4.602116 5.554608 4.662710 6.067797 3.664587 47 H 2.670311 8.951152 7.690131 8.984904 8.171987 48 H 2.672189 8.037130 6.860722 8.411302 5.954247 36 37 38 39 40 36 H 0.000000 37 H 1.772675 0.000000 38 H 3.942512 4.788163 0.000000 39 H 3.043599 4.597015 2.421980 0.000000 40 H 5.021557 6.233545 6.009109 4.951941 0.000000 41 H 4.445806 6.216033 4.759726 2.507295 4.296683 42 H 6.194852 6.996988 4.556672 5.306545 4.180888 43 H 6.859020 5.705244 6.549405 8.248997 9.332543 44 H 7.127927 8.287388 3.761211 4.611200 6.626801 45 H 8.013751 6.787091 7.379060 9.226294 11.158753 46 H 5.401642 4.726886 4.550961 6.020031 9.533924 47 H 9.720611 8.526642 8.800079 10.693927 13.283219 48 H 7.727378 7.015020 6.628303 8.108220 11.973248 41 42 43 44 45 41 H 0.000000 42 H 6.085075 0.000000 43 H 10.414423 7.458392 0.000000 44 H 5.523087 4.159451 9.271819 0.000000 45 H 11.592273 9.160644 2.232950 10.207350 0.000000 46 H 8.480223 8.228311 4.789075 7.949698 4.292666 47 H 13.161493 11.184146 4.691186 11.551312 2.460624 48 H 10.541005 10.457142 6.337529 9.632020 4.956525 46 47 48 46 H 0.000000 47 H 4.957841 0.000000 48 H 2.487834 4.298508 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2923047 0.0611474 0.0597117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.9258649080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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 = 0.00937 SCF Done: E(RM06L) = -1795.28811391 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58452 -24.54684 -24.53866 -18.99411 -14.29212 Alpha occ. eigenvalues -- -14.23049 -14.20066 -14.19567 -14.19533 -10.16493 Alpha occ. eigenvalues -- -10.16188 -10.15294 -10.13855 -10.13798 -10.12315 Alpha occ. eigenvalues -- -10.12059 -10.11473 -10.11263 -10.11175 -10.10427 Alpha occ. eigenvalues -- -10.09924 -10.09717 -10.09233 -10.09137 -10.08626 Alpha occ. eigenvalues -- -10.08534 -10.08430 -10.08306 -10.08072 -10.07772 Alpha occ. eigenvalues -- -10.05954 -7.93850 -5.84988 -5.84585 -5.84195 Alpha occ. eigenvalues -- -1.21713 -1.21397 -1.05775 -1.01498 -0.94261 Alpha occ. eigenvalues -- -0.88668 -0.87171 -0.84603 -0.84339 -0.82181 Alpha occ. eigenvalues -- -0.79485 -0.77650 -0.76757 -0.74128 -0.73368 Alpha occ. eigenvalues -- -0.73300 -0.71241 -0.69702 -0.64187 -0.62766 Alpha occ. eigenvalues -- -0.60715 -0.60403 -0.60071 -0.59377 -0.57654 Alpha occ. eigenvalues -- -0.56686 -0.55579 -0.53107 -0.52610 -0.51222 Alpha occ. eigenvalues -- -0.51008 -0.50516 -0.48570 -0.48301 -0.46601 Alpha occ. eigenvalues -- -0.46324 -0.44899 -0.44355 -0.43924 -0.43253 Alpha occ. eigenvalues -- -0.42700 -0.42346 -0.41826 -0.41202 -0.40907 Alpha occ. eigenvalues -- -0.40412 -0.40183 -0.39989 -0.39607 -0.39091 Alpha occ. eigenvalues -- -0.38138 -0.37546 -0.37260 -0.36148 -0.35677 Alpha occ. eigenvalues -- -0.34668 -0.34307 -0.33957 -0.33456 -0.33256 Alpha occ. eigenvalues -- -0.33071 -0.32824 -0.32745 -0.32601 -0.31854 Alpha occ. eigenvalues -- -0.30672 -0.29997 -0.28226 -0.27955 -0.26384 Alpha occ. eigenvalues -- -0.26219 -0.26092 -0.25432 -0.25204 -0.24674 Alpha occ. eigenvalues -- -0.24312 -0.22946 -0.21235 Alpha virt. eigenvalues -- -0.08873 -0.05777 -0.04265 -0.04140 -0.03506 Alpha virt. eigenvalues -- -0.03089 -0.01181 0.00258 0.00604 0.01058 Alpha virt. eigenvalues -- 0.05826 0.06703 0.07651 0.08039 0.08974 Alpha virt. eigenvalues -- 0.10257 0.10796 0.10836 0.11458 0.11779 Alpha virt. eigenvalues -- 0.12591 0.12751 0.13443 0.13762 0.14568 Alpha virt. eigenvalues -- 0.14821 0.15072 0.15316 0.15604 0.16500 Alpha virt. eigenvalues -- 0.16997 0.17373 0.18057 0.18669 0.19262 Alpha virt. eigenvalues -- 0.19723 0.19958 0.20194 0.21071 0.22032 Alpha virt. eigenvalues -- 0.22856 0.23218 0.23901 0.24832 0.25275 Alpha virt. eigenvalues -- 0.27266 0.28446 0.28777 0.29407 0.30593 Alpha virt. eigenvalues -- 0.31559 0.31884 0.32398 0.33787 0.34855 Alpha virt. eigenvalues -- 0.36296 0.37155 0.37637 0.38371 0.39088 Alpha virt. eigenvalues -- 0.40579 0.41767 0.42889 0.43960 0.46656 Alpha virt. eigenvalues -- 0.47388 0.48617 0.49184 0.49752 0.50303 Alpha virt. eigenvalues -- 0.50514 0.50921 0.51152 0.52021 0.52688 Alpha virt. eigenvalues -- 0.52879 0.53499 0.54167 0.54410 0.55045 Alpha virt. eigenvalues -- 0.55319 0.55976 0.56528 0.57066 0.57212 Alpha virt. eigenvalues -- 0.57289 0.57670 0.57907 0.58432 0.58968 Alpha virt. eigenvalues -- 0.59432 0.59849 0.60614 0.60692 0.61682 Alpha virt. eigenvalues -- 0.62196 0.62944 0.63343 0.63859 0.64263 Alpha virt. eigenvalues -- 0.64333 0.64491 0.64874 0.65465 0.66290 Alpha virt. eigenvalues -- 0.67315 0.68602 0.69736 0.70273 0.71481 Alpha virt. eigenvalues -- 0.71576 0.71807 0.72873 0.73207 0.73507 Alpha virt. eigenvalues -- 0.74941 0.75612 0.76352 0.76707 0.76946 Alpha virt. eigenvalues -- 0.77058 0.77370 0.78635 0.79008 0.79424 Alpha virt. eigenvalues -- 0.80267 0.80460 0.80652 0.81025 0.81331 Alpha virt. eigenvalues -- 0.82144 0.82224 0.83088 0.83849 0.84482 Alpha virt. eigenvalues -- 0.84705 0.85301 0.85818 0.86090 0.86548 Alpha virt. eigenvalues -- 0.86679 0.87653 0.87960 0.88327 0.89102 Alpha virt. eigenvalues -- 0.90211 0.91789 0.91949 0.93076 0.93503 Alpha virt. eigenvalues -- 0.93910 0.95458 0.95710 0.95855 0.97555 Alpha virt. eigenvalues -- 0.98088 0.99262 0.99910 1.00718 1.01440 Alpha virt. eigenvalues -- 1.02607 1.03098 1.04738 1.06196 1.08278 Alpha virt. eigenvalues -- 1.08699 1.10485 1.10777 1.11922 1.12801 Alpha virt. eigenvalues -- 1.14058 1.14633 1.15679 1.16243 1.16988 Alpha virt. eigenvalues -- 1.17511 1.18387 1.19340 1.19985 1.20721 Alpha virt. eigenvalues -- 1.21316 1.22245 1.22987 1.23702 1.25213 Alpha virt. eigenvalues -- 1.26299 1.26965 1.28213 1.28801 1.30221 Alpha virt. eigenvalues -- 1.30544 1.30875 1.31457 1.32669 1.33195 Alpha virt. eigenvalues -- 1.33466 1.33891 1.34480 1.35407 1.35965 Alpha virt. eigenvalues -- 1.36358 1.36730 1.37351 1.38482 1.39701 Alpha virt. eigenvalues -- 1.40758 1.41264 1.41814 1.42959 1.44389 Alpha virt. eigenvalues -- 1.44830 1.45895 1.47492 1.48139 1.48514 Alpha virt. eigenvalues -- 1.49951 1.51199 1.51966 1.52935 1.54106 Alpha virt. eigenvalues -- 1.57188 1.58134 1.59185 1.60456 1.61688 Alpha virt. eigenvalues -- 1.63019 1.63885 1.65006 1.67746 1.69161 Alpha virt. eigenvalues -- 1.70735 1.71956 1.72920 1.73405 1.74312 Alpha virt. eigenvalues -- 1.74730 1.75202 1.75576 1.77023 1.78239 Alpha virt. eigenvalues -- 1.78584 1.78802 1.79074 1.79911 1.80884 Alpha virt. eigenvalues -- 1.81032 1.81305 1.83046 1.84060 1.84423 Alpha virt. eigenvalues -- 1.85534 1.85957 1.86393 1.87554 1.88503 Alpha virt. eigenvalues -- 1.89646 1.90148 1.90692 1.91340 1.91886 Alpha virt. eigenvalues -- 1.91932 1.92216 1.92779 1.93234 1.94877 Alpha virt. eigenvalues -- 1.95155 1.96370 1.96918 1.97062 1.97822 Alpha virt. eigenvalues -- 1.98919 1.99908 2.01354 2.02428 2.03459 Alpha virt. eigenvalues -- 2.04205 2.04349 2.05000 2.05216 2.06585 Alpha virt. eigenvalues -- 2.08090 2.08109 2.08902 2.09437 2.10389 Alpha virt. eigenvalues -- 2.11026 2.11441 2.13355 2.13855 2.14639 Alpha virt. eigenvalues -- 2.17835 2.18783 2.20598 2.21361 2.22520 Alpha virt. eigenvalues -- 2.23815 2.24136 2.24711 2.25763 2.26309 Alpha virt. eigenvalues -- 2.26863 2.27203 2.27946 2.28999 2.30353 Alpha virt. eigenvalues -- 2.30513 2.31102 2.31762 2.32879 2.33138 Alpha virt. eigenvalues -- 2.35181 2.35784 2.36551 2.37827 2.38463 Alpha virt. eigenvalues -- 2.39721 2.40316 2.41316 2.41713 2.42420 Alpha virt. eigenvalues -- 2.43114 2.45455 2.46651 2.47220 2.48232 Alpha virt. eigenvalues -- 2.48971 2.49337 2.49492 2.50474 2.51349 Alpha virt. eigenvalues -- 2.52279 2.53827 2.55190 2.55825 2.57310 Alpha virt. eigenvalues -- 2.57909 2.58182 2.59553 2.60071 2.60274 Alpha virt. eigenvalues -- 2.61096 2.61800 2.62105 2.62582 2.63119 Alpha virt. eigenvalues -- 2.63771 2.66059 2.66497 2.67623 2.68174 Alpha virt. eigenvalues -- 2.69942 2.71031 2.71203 2.72035 2.72741 Alpha virt. eigenvalues -- 2.74623 2.75955 2.77844 2.78532 2.78978 Alpha virt. eigenvalues -- 2.80991 2.81934 2.82199 2.83096 2.85221 Alpha virt. eigenvalues -- 2.85911 2.86279 2.87321 2.89896 2.92916 Alpha virt. eigenvalues -- 2.93252 2.95320 2.96120 2.97204 2.98238 Alpha virt. eigenvalues -- 3.00937 3.02029 3.05688 3.08674 3.09688 Alpha virt. eigenvalues -- 3.10876 3.11572 3.13323 3.15149 3.17078 Alpha virt. eigenvalues -- 3.17714 3.22898 3.23441 3.25109 3.25489 Alpha virt. eigenvalues -- 3.30862 3.31195 3.32369 3.35777 3.37007 Alpha virt. eigenvalues -- 3.40966 3.42231 3.44233 3.46822 3.47685 Alpha virt. eigenvalues -- 3.50721 3.51198 3.51763 3.52849 3.54976 Alpha virt. eigenvalues -- 3.57660 3.59097 3.62564 3.80747 3.86383 Alpha virt. eigenvalues -- 3.89742 4.03499 4.11512 4.14299 4.16253 Alpha virt. eigenvalues -- 4.17074 4.17663 4.21981 4.23038 4.23269 Alpha virt. eigenvalues -- 4.25086 4.27092 4.31327 4.36427 4.41093 Alpha virt. eigenvalues -- 4.43767 4.44987 4.49792 4.51323 4.52268 Alpha virt. eigenvalues -- 4.52785 4.57159 4.60780 4.68733 4.72918 Alpha virt. eigenvalues -- 4.73018 4.85130 4.95619 5.00410 5.36119 Alpha virt. eigenvalues -- 5.74587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.395243 -0.000057 -0.000000 0.000057 0.000080 -0.080386 2 F -0.000057 9.163441 -0.000001 0.000015 -0.001310 -0.000000 3 F -0.000000 -0.000001 9.134457 0.000000 -0.000000 -0.000000 4 O 0.000057 0.000015 0.000000 8.273654 -0.003624 0.002374 5 N 0.000080 -0.001310 -0.000000 -0.003624 6.767863 0.000006 6 N -0.080386 -0.000000 -0.000000 0.002374 0.000006 6.925117 7 N -0.000003 -0.000005 0.000000 -0.011807 0.253087 0.000002 8 N 0.000000 0.000018 -0.000000 -0.000011 -0.082092 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002954 -0.000609 0.000000 0.209430 -0.040703 -0.002719 11 C -0.064669 -0.004490 -0.000000 -0.065547 0.003455 -0.062388 12 C 0.002620 -0.000017 -0.000000 -0.044910 0.230521 -0.002136 13 C -0.000266 -0.053043 0.000065 -0.052879 -0.011585 -0.000007 14 C 0.004057 0.000079 -0.000000 -0.002460 -0.000083 -0.004789 15 C 0.270503 -0.000036 0.000000 -0.000524 0.000419 0.436488 16 C -0.000035 0.240769 0.002948 0.002606 0.000708 -0.000001 17 C 0.000003 0.003023 0.003026 -0.006084 0.000489 0.000002 18 C -0.088784 -0.000000 -0.000000 0.000249 -0.000004 0.422085 19 C -0.000001 -0.034723 -0.032391 -0.000065 -0.000009 0.000000 20 C -0.000000 -0.000027 -0.036841 0.000837 0.000005 0.000000 21 C 0.000001 0.000539 0.000000 -0.000170 0.373426 -0.000000 22 C 0.310454 0.000000 0.000000 -0.000010 -0.000001 -0.114843 23 C -0.000000 0.002389 0.257951 -0.000011 0.000022 0.000000 24 C 0.002528 0.000000 -0.000000 0.000009 -0.000000 -0.062699 25 C 0.000000 -0.000001 0.000000 0.000229 -0.113941 -0.000000 26 C 0.000241 0.000000 0.000000 0.000000 0.000000 0.004410 27 C 0.000113 -0.000000 0.000000 -0.000032 0.000000 -0.008252 28 C 0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000121 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 -0.003888 0.010126 0.000000 0.003118 -0.000026 0.003308 33 H -0.003693 0.000191 0.000000 -0.000477 -0.035665 0.000934 34 H -0.000146 0.008113 0.000000 0.003541 -0.032242 0.000137 35 H 0.000167 -0.000002 -0.000000 0.006121 -0.000002 0.005929 36 H -0.000144 0.000008 0.000000 -0.000325 -0.000001 0.000234 37 H 0.000497 0.000000 0.000000 0.000174 0.000001 0.000047 38 H 0.000008 0.000002 0.000000 0.284308 -0.006357 -0.000026 39 H 0.000000 -0.000022 -0.000024 0.018023 0.000034 -0.000000 40 H 0.000000 -0.000694 -0.001441 0.000000 -0.000000 0.000000 41 H 0.000000 0.000001 -0.000838 0.000004 -0.000001 0.000000 42 H 0.000000 0.001636 -0.000000 0.000001 -0.042027 0.000000 43 H -0.029951 0.000000 -0.000000 -0.000000 0.000000 0.003654 44 H -0.000000 -0.000000 0.000000 0.000003 0.004626 0.000000 45 H -0.000028 0.000000 0.000000 0.000000 -0.000000 -0.000013 46 H 0.000091 -0.000000 -0.000000 0.000136 -0.000000 0.015045 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 -0.002954 -0.064669 0.002620 2 F -0.000005 0.000018 0.000000 -0.000609 -0.004490 -0.000017 3 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.011807 -0.000011 -0.000000 0.209430 -0.065547 -0.044910 5 N 0.253087 -0.082092 0.000000 -0.040703 0.003455 0.230521 6 N 0.000002 0.000000 -0.000000 -0.002719 -0.062388 -0.002136 7 N 6.873715 -0.064851 0.000000 -0.000760 0.000044 -0.053826 8 N -0.064851 6.775563 0.000000 -0.000117 0.000000 0.005438 9 N 0.000000 0.000000 6.738295 -0.000000 0.000000 0.000000 10 C -0.000760 -0.000117 -0.000000 4.895848 0.345397 0.328027 11 C 0.000044 0.000000 0.000000 0.345397 5.113390 -0.051702 12 C -0.053826 0.005438 0.000000 0.328027 -0.051702 5.043658 13 C -0.000705 -0.000617 0.000000 0.297821 -0.065286 -0.069494 14 C -0.000001 -0.000000 -0.000000 -0.047127 0.345181 0.004988 15 C -0.000016 -0.000000 0.000000 -0.042529 0.333722 -0.005723 16 C 0.000036 -0.000216 0.000000 -0.049176 0.000283 -0.004098 17 C 0.000450 -0.000112 -0.000000 -0.042862 -0.002962 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-0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000171 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 -0.000094 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.462670 -0.000000 0.000423 -0.000007 0.000001 0.000000 44 H -0.000000 0.488281 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000423 -0.000000 0.537585 -0.000148 -0.003813 0.000017 46 H -0.000007 -0.000000 -0.000148 0.513682 0.000016 -0.003624 47 H 0.000001 -0.000000 -0.003813 0.000016 0.505293 -0.000143 48 H 0.000000 0.000000 0.000017 -0.003624 -0.000143 0.506710 Mulliken charges: 1 1 S 0.288324 2 F -0.335312 3 F -0.326912 4 O -0.615951 5 N -0.265067 6 N -0.482058 7 N -0.338069 8 N -0.515062 9 N -0.528642 10 C 0.294442 11 C -0.121621 12 C -0.109056 13 C -0.021277 14 C -0.378050 15 C 0.061050 16 C 0.382736 17 C -0.154282 18 C 0.290831 19 C -0.284690 20 C -0.219416 21 C 0.252136 22 C -0.407926 23 C 0.424873 24 C 0.066522 25 C 0.206507 26 C -0.163858 27 C -0.153944 28 C -0.138912 29 C -0.133540 30 C 0.058184 31 C 0.270549 32 H 0.141395 33 H 0.181164 34 H 0.167966 35 H 0.156742 36 H 0.132016 37 H 0.142674 38 H 0.359702 39 H 0.163812 40 H 0.196031 41 H 0.177597 42 H 0.203837 43 H 0.205284 44 H 0.181292 45 H 0.154897 46 H 0.170255 47 H 0.181988 48 H 0.180838 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.288324 2 F -0.335312 3 F -0.326912 4 O -0.256249 5 N -0.265067 6 N -0.482058 7 N -0.338069 8 N -0.515062 9 N -0.528642 10 C 0.294442 11 C 0.019774 12 C 0.240074 13 C -0.021277 14 C 0.053383 15 C 0.061050 16 C 0.382736 17 C 0.009530 18 C 0.290831 19 C -0.088659 20 C -0.041818 21 C 0.455973 22 C -0.202641 23 C 0.424873 24 C 0.066522 25 C 0.387799 26 C -0.008961 27 C 0.016310 28 C 0.043076 29 C 0.047298 30 C 0.058184 31 C 0.270549 Electronic spatial extent (au): = 17465.6501 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3193 Y= -2.9339 Z= 5.0464 Tot= 7.8974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -256.2324 YY= -188.5371 ZZ= -166.8389 XY= -1.1752 XZ= 27.2912 YZ= -4.8993 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.3629 YY= 15.3323 ZZ= 37.0305 XY= -1.1752 XZ= 27.2912 YZ= -4.8993 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -656.9696 YYY= 22.0776 ZZZ= -38.7862 XYY= 10.1989 XXY= -116.9048 XXZ= 226.6778 XZZ= -27.9863 YZZ= 14.2982 YYZ= -37.8981 XYZ= 29.1898 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26531.5548 YYYY= -2590.7650 ZZZZ= -1994.0420 XXXY= -204.6079 XXXZ= 1876.7704 YYYX= 496.8801 YYYZ= -14.2927 ZZZX= 102.2963 ZZZY= 76.4606 XXYY= -3823.0644 XXZZ= -3492.7854 YYZZ= -786.6652 XXYZ= 36.2223 YYXZ= 71.7410 ZZXY= 39.3565 N-N= 3.104925864908D+03 E-N=-1.041217199634D+04 KE= 1.783702917742D+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 0.001121564 0.000379502 -0.001222770 2 9 -0.000279756 0.000075292 -0.001392688 3 9 -0.002144441 -0.000245251 -0.000600339 4 8 0.001134585 0.001282017 -0.001454237 5 7 -0.001780501 0.000563703 0.000685809 6 7 0.000661625 0.000392369 -0.001855336 7 7 -0.001012708 0.001122636 0.000445712 8 7 -0.000412019 0.000982861 -0.000866529 9 7 0.001150545 0.000299295 -0.000541667 10 6 -0.001187080 -0.000867891 0.001798427 11 6 -0.000454720 -0.000091973 0.000558788 12 6 0.000326385 -0.001105381 0.000836986 13 6 0.000244426 0.000155199 -0.000448321 14 6 -0.000223467 -0.000076747 0.000376448 15 6 -0.001540886 -0.000501110 0.002133299 16 6 0.000308615 -0.000340329 0.001642405 17 6 0.000503888 -0.000001556 0.000197831 18 6 0.000303588 0.000005640 0.000745994 19 6 -0.000735391 -0.000035020 -0.000026252 20 6 -0.000887596 0.000099754 -0.000782673 21 6 0.001834979 -0.003743975 0.002302192 22 6 -0.000041496 -0.000237421 0.000180530 23 6 0.003219698 0.000283897 0.001035358 24 6 -0.000597262 -0.000094358 0.000212640 25 6 0.001063492 0.001491353 -0.002641128 26 6 0.000456739 -0.000173581 0.001226322 27 6 0.000449858 0.000136660 -0.000173730 28 6 0.001070047 0.000043156 0.000893656 29 6 -0.000182890 0.000309737 -0.002041175 30 6 -0.000025960 -0.000014119 0.000068687 31 6 -0.002293279 -0.000570983 0.000921922 32 1 0.000379557 0.000006680 -0.000506433 33 1 -0.000361562 0.000287602 0.000336935 34 1 0.000241428 0.000302722 -0.000346548 35 1 -0.000034259 -0.000324103 -0.000353663 36 1 0.000119564 -0.000047773 -0.000028710 37 1 -0.000139495 0.000086455 0.000020502 38 1 -0.000511001 -0.000213470 -0.000439209 39 1 -0.000530703 0.000142467 -0.000297492 40 1 0.000126888 -0.000032655 0.000158658 41 1 0.000274230 0.000048659 -0.000155756 42 1 0.000297729 0.000098095 -0.000075152 43 1 -0.000123563 -0.000026408 0.000161539 44 1 0.000074291 0.000053958 -0.000199826 45 1 0.000261193 0.000161348 -0.000426447 46 1 0.000695642 0.000147439 -0.000446241 47 1 -0.000425521 -0.000135961 0.000337168 48 1 -0.000395001 -0.000078429 0.000044514 ------------------------------------------------------------------- Cartesian Forces: Max 0.003743975 RMS 0.000890314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003139736 RMS 0.000550855 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=-4.31126031D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06277762 RMS(Int)= 0.00088864 Iteration 2 RMS(Cart)= 0.00170415 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32492 -0.00085 0.00000 -0.00280 -0.00280 3.32212 R2 3.23696 -0.00094 0.00000 -0.00314 -0.00314 3.23382 R3 2.56933 -0.00141 0.00000 -0.00266 -0.00266 2.56668 R4 2.53326 0.00224 0.00000 0.00392 0.00392 2.53718 R5 2.66157 0.00219 0.00000 0.00494 0.00494 2.66651 R6 1.84062 -0.00006 0.00000 -0.00012 -0.00012 1.84049 R7 2.57044 0.00149 0.00000 0.00249 0.00249 2.57293 R8 2.73482 0.00049 0.00000 0.00126 0.00126 2.73608 R9 2.54752 -0.00189 0.00000 -0.00352 -0.00352 2.54399 R10 2.45366 0.00215 0.00000 0.00337 0.00337 2.45703 R11 2.60112 0.00142 0.00000 0.00303 0.00303 2.60414 R12 2.51063 -0.00084 0.00000 -0.00143 -0.00143 2.50919 R13 2.49812 0.00314 0.00000 0.00530 0.00530 2.50342 R14 2.55908 0.00133 0.00000 0.00271 0.00271 2.56179 R15 2.20861 0.00131 0.00000 0.00107 0.00107 2.20968 R16 2.94636 0.00051 0.00000 0.00189 0.00189 2.94825 R17 2.92101 0.00041 0.00000 0.00146 0.00146 2.92247 R18 2.89062 0.00004 0.00000 0.00012 0.00012 2.89074 R19 2.88133 0.00018 0.00000 0.00059 0.00059 2.88192 R20 2.83537 0.00058 0.00000 0.00181 0.00181 2.83717 R21 2.07301 -0.00057 0.00000 -0.00168 -0.00168 2.07132 R22 2.06789 -0.00024 0.00000 -0.00070 -0.00070 2.06719 R23 2.06222 -0.00049 0.00000 -0.00143 -0.00143 2.06079 R24 2.63472 0.00027 0.00000 0.00059 0.00059 2.63530 R25 2.63883 0.00050 0.00000 0.00112 0.00112 2.63995 R26 2.06107 0.00008 0.00000 0.00024 0.00024 2.06131 R27 2.06581 -0.00009 0.00000 -0.00026 -0.00026 2.06555 R28 2.06417 -0.00012 0.00000 -0.00035 -0.00035 2.06382 R29 2.61679 0.00006 0.00000 0.00010 0.00010 2.61689 R30 2.62763 0.00016 0.00000 0.00036 0.00036 2.62800 R31 2.05035 -0.00011 0.00000 -0.00032 -0.00032 2.05003 R32 2.60143 -0.00014 0.00000 -0.00041 -0.00041 2.60102 R33 2.76647 0.00013 0.00000 0.00034 0.00034 2.76681 R34 2.62262 -0.00002 0.00000 -0.00008 -0.00008 2.62254 R35 2.04614 0.00004 0.00000 0.00011 0.00011 2.04626 R36 2.62102 0.00007 0.00000 0.00015 0.00015 2.62116 R37 2.04798 0.00006 0.00000 0.00018 0.00018 2.04816 R38 2.04432 -0.00021 0.00000 -0.00059 -0.00059 2.04373 R39 2.04242 0.00005 0.00000 0.00014 0.00014 2.04256 R40 2.65166 0.00093 0.00000 0.00206 0.00206 2.65372 R41 2.65154 0.00122 0.00000 0.00270 0.00270 2.65424 R42 2.04258 0.00017 0.00000 0.00047 0.00047 2.04305 R43 2.61468 -0.00037 0.00000 -0.00076 -0.00076 2.61392 R44 2.05293 -0.00046 0.00000 -0.00131 -0.00131 2.05162 R45 2.61685 -0.00050 0.00000 -0.00105 -0.00105 2.61580 R46 2.05003 -0.00033 0.00000 -0.00093 -0.00093 2.04910 R47 2.65306 0.00091 0.00000 0.00203 0.00203 2.65509 R48 2.05059 -0.00016 0.00000 -0.00046 -0.00046 2.05013 R49 2.65105 0.00061 0.00000 0.00136 0.00136 2.65241 R50 2.05085 -0.00009 0.00000 -0.00024 -0.00024 2.05061 R51 2.69286 -0.00123 0.00000 -0.00294 -0.00294 2.68992 A1 1.55446 0.00093 0.00000 0.00273 0.00273 1.55720 A2 1.86644 0.00006 0.00000 0.00036 0.00036 1.86680 A3 2.08936 0.00008 0.00000 0.00092 0.00092 2.09028 A4 1.91009 0.00046 0.00000 0.00151 0.00150 1.91159 A5 2.27120 -0.00053 0.00000 -0.00150 -0.00151 2.26970 A6 1.95438 -0.00075 0.00000 -0.00177 -0.00177 1.95261 A7 1.77775 0.00140 0.00000 0.00476 0.00476 1.78251 A8 1.78303 0.00112 0.00000 0.00629 0.00628 1.78932 A9 1.86407 0.00050 0.00000 0.00493 0.00493 1.86901 A10 1.89874 0.00010 0.00000 0.00155 0.00154 1.90028 A11 1.93457 -0.00045 0.00000 -0.00394 -0.00394 1.93063 A12 1.92265 -0.00037 0.00000 -0.00137 -0.00138 1.92127 A13 1.91144 -0.00003 0.00000 -0.00095 -0.00095 1.91049 A14 1.93125 0.00025 0.00000 -0.00007 -0.00007 1.93118 A15 1.93435 0.00027 0.00000 0.00335 0.00333 1.93768 A16 1.95511 0.00012 0.00000 0.00380 0.00378 1.95889 A17 1.85004 -0.00008 0.00000 -0.00203 -0.00202 1.84802 A18 1.92763 -0.00000 0.00000 0.00229 0.00227 1.92990 A19 1.91384 -0.00034 0.00000 -0.00661 -0.00661 1.90723 A20 1.88025 0.00001 0.00000 -0.00143 -0.00142 1.87883 A21 1.93493 -0.00017 0.00000 -0.00061 -0.00061 1.93432 A22 1.90249 -0.00035 0.00000 -0.00383 -0.00382 1.89867 A23 1.87705 0.00014 0.00000 0.00068 0.00068 1.87773 A24 1.89147 0.00051 0.00000 0.00417 0.00417 1.89563 A25 1.95675 0.00002 0.00000 0.00082 0.00082 1.95758 A26 1.90036 -0.00017 0.00000 -0.00148 -0.00148 1.89888 A27 2.14449 -0.00047 0.00000 -0.00194 -0.00194 2.14255 A28 2.10963 0.00041 0.00000 0.00158 0.00158 2.11121 A29 2.02905 0.00006 0.00000 0.00036 0.00036 2.02941 A30 1.91858 0.00072 0.00000 0.00515 0.00514 1.92373 A31 1.93313 0.00001 0.00000 -0.00024 -0.00024 1.93290 A32 1.92900 -0.00020 0.00000 -0.00163 -0.00163 1.92737 A33 1.89695 -0.00031 0.00000 -0.00123 -0.00123 1.89572 A34 1.89319 -0.00019 0.00000 -0.00057 -0.00057 1.89263 A35 1.89210 -0.00005 0.00000 -0.00158 -0.00159 1.89051 A36 1.98677 -0.00039 0.00000 -0.00096 -0.00097 1.98581 A37 2.11238 -0.00010 0.00000 -0.00063 -0.00065 2.11174 A38 2.18395 0.00048 0.00000 0.00169 0.00168 2.18563 A39 2.07782 -0.00011 0.00000 -0.00046 -0.00047 2.07735 A40 2.04442 0.00014 0.00000 0.00054 0.00054 2.04496 A41 2.16089 -0.00002 0.00000 -0.00004 -0.00004 2.16084 A42 2.13331 0.00001 0.00000 0.00021 0.00021 2.13351 A43 2.05037 0.00060 0.00000 0.00367 0.00367 2.05403 A44 2.09949 -0.00061 0.00000 -0.00385 -0.00385 2.09563 A45 1.99978 0.00022 0.00000 0.00095 0.00095 2.00073 A46 2.07754 0.00111 0.00000 0.00440 0.00439 2.08194 A47 2.20586 -0.00133 0.00000 -0.00534 -0.00534 2.20051 A48 2.04720 -0.00027 0.00000 -0.00128 -0.00128 2.04592 A49 2.11374 -0.00007 0.00000 -0.00065 -0.00065 2.11308 A50 2.12225 0.00034 0.00000 0.00194 0.00193 2.12418 A51 2.06881 -0.00042 0.00000 -0.00181 -0.00181 2.06700 A52 2.12407 -0.00011 0.00000 -0.00106 -0.00106 2.12301 A53 2.09030 0.00053 0.00000 0.00287 0.00287 2.09318 A54 1.93424 -0.00119 0.00000 -0.00492 -0.00493 1.92931 A55 2.13482 0.00042 0.00000 0.00140 0.00141 2.13623 A56 2.21410 0.00076 0.00000 0.00351 0.00352 2.21762 A57 1.92935 -0.00001 0.00000 -0.00093 -0.00094 1.92841 A58 2.10619 -0.00020 0.00000 -0.00079 -0.00079 2.10541 A59 2.24762 0.00021 0.00000 0.00173 0.00173 2.24934 A60 2.06979 -0.00021 0.00000 -0.00085 -0.00085 2.06894 A61 2.08630 -0.00043 0.00000 -0.00172 -0.00172 2.08458 A62 2.12710 0.00065 0.00000 0.00257 0.00257 2.12967 A63 2.12517 -0.00111 0.00000 -0.00446 -0.00446 2.12071 A64 2.08778 0.00101 0.00000 0.00398 0.00398 2.09176 A65 2.07024 0.00010 0.00000 0.00048 0.00048 2.07072 A66 2.01936 -0.00179 0.00000 -0.00749 -0.00749 2.01187 A67 2.11424 0.00075 0.00000 0.00285 0.00285 2.11709 A68 2.14954 0.00104 0.00000 0.00464 0.00464 2.15419 A69 2.11170 -0.00013 0.00000 -0.00048 -0.00048 2.11122 A70 2.09509 0.00032 0.00000 0.00183 0.00183 2.09692 A71 2.07639 -0.00019 0.00000 -0.00135 -0.00135 2.07504 A72 2.10872 0.00033 0.00000 0.00159 0.00159 2.11031 A73 2.06811 0.00062 0.00000 0.00412 0.00412 2.07223 A74 2.10635 -0.00096 0.00000 -0.00570 -0.00570 2.10064 A75 2.09453 -0.00049 0.00000 -0.00206 -0.00206 2.09247 A76 2.10318 -0.00030 0.00000 -0.00238 -0.00238 2.10079 A77 2.08548 0.00079 0.00000 0.00444 0.00444 2.08992 A78 2.09701 -0.00090 0.00000 -0.00399 -0.00399 2.09302 A79 2.10167 0.00004 0.00000 -0.00055 -0.00055 2.10112 A80 2.08451 0.00086 0.00000 0.00453 0.00453 2.08904 A81 2.08418 0.00109 0.00000 0.00446 0.00446 2.08863 A82 2.09782 -0.00034 0.00000 -0.00143 -0.00143 2.09640 A83 2.10118 -0.00074 0.00000 -0.00303 -0.00303 2.09815 A84 3.14085 0.00004 0.00000 0.00198 0.00198 3.14283 A85 3.14167 0.00002 0.00000 0.00096 0.00096 3.14263 D1 0.00732 -0.00003 0.00000 -0.00087 -0.00088 0.00645 D2 -3.12159 -0.00014 0.00000 -0.00896 -0.00895 -3.13054 D3 -0.00706 0.00002 0.00000 0.00114 0.00115 -0.00592 D4 -3.14120 0.00001 0.00000 0.00064 0.00064 -3.14056 D5 -2.84751 -0.00037 0.00000 -0.02626 -0.02627 -2.87377 D6 -0.77262 -0.00048 0.00000 -0.02432 -0.02432 -0.79693 D7 1.35462 -0.00039 0.00000 -0.02590 -0.02589 1.32873 D8 3.00670 -0.00005 0.00000 0.00010 0.00009 3.00679 D9 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-0.00009 0.00000 -0.02501 -0.02501 -0.86853 D46 -2.93077 0.00013 0.00000 -0.02257 -0.02256 -2.95334 D47 1.25449 -0.00001 0.00000 -0.02400 -0.02400 1.23049 D48 -3.03950 -0.00010 0.00000 -0.04943 -0.04943 -3.08893 D49 0.09834 -0.00011 0.00000 -0.05025 -0.05025 0.04809 D50 1.19135 -0.00042 0.00000 -0.05253 -0.05253 1.13882 D51 -1.95399 -0.00043 0.00000 -0.05336 -0.05336 -2.00735 D52 -0.93140 -0.00010 0.00000 -0.05015 -0.05014 -0.98155 D53 2.20643 -0.00012 0.00000 -0.05097 -0.05097 2.15547 D54 1.11959 0.00018 0.00000 0.00811 0.00811 1.12770 D55 -0.97699 0.00009 0.00000 0.00645 0.00645 -0.97054 D56 -3.07430 0.00027 0.00000 0.00966 0.00966 -3.06464 D57 -1.05764 -0.00016 0.00000 -0.00084 -0.00084 -1.05848 D58 3.12897 -0.00025 0.00000 -0.00250 -0.00250 3.12646 D59 1.03165 -0.00007 0.00000 0.00071 0.00070 1.03236 D60 -3.12712 0.00003 0.00000 0.00361 0.00361 -3.12351 D61 1.05949 -0.00006 0.00000 0.00195 0.00195 1.06144 D62 -1.03782 0.00012 0.00000 0.00516 0.00515 -1.03267 D63 1.79260 -0.00011 0.00000 -0.00068 -0.00068 1.79192 D64 -1.33480 -0.00023 0.00000 -0.00970 -0.00971 -1.34451 D65 -2.32525 0.00032 0.00000 0.00811 0.00812 -2.31713 D66 0.83053 0.00020 0.00000 -0.00091 -0.00091 0.82963 D67 -0.23540 -0.00008 0.00000 0.00054 0.00054 -0.23486 D68 2.92038 -0.00020 0.00000 -0.00848 -0.00848 2.91190 D69 0.00340 -0.00010 0.00000 -0.00454 -0.00454 -0.00114 D70 3.13311 -0.00002 0.00000 -0.00126 -0.00127 3.13184 D71 -3.13460 -0.00009 0.00000 -0.00376 -0.00376 -3.13835 D72 -0.00489 -0.00001 0.00000 -0.00048 -0.00048 -0.00537 D73 -3.13650 0.00003 0.00000 0.00155 0.00155 -3.13494 D74 0.01285 -0.00007 0.00000 -0.00297 -0.00298 0.00988 D75 0.00158 0.00002 0.00000 0.00077 0.00077 0.00235 D76 -3.13226 -0.00008 0.00000 -0.00375 -0.00375 -3.13601 D77 3.13445 0.00008 0.00000 0.00363 0.00363 3.13808 D78 -0.00463 0.00005 0.00000 0.00234 0.00234 -0.00229 D79 0.00453 0.00001 0.00000 0.00041 0.00041 0.00495 D80 -3.13454 -0.00002 0.00000 -0.00088 -0.00087 -3.13541 D81 0.00182 -0.00002 0.00000 -0.00101 -0.00101 0.00081 D82 -3.14084 -0.00002 0.00000 -0.00086 -0.00085 3.14149 D83 3.13544 0.00008 0.00000 0.00367 0.00366 3.13910 D84 -0.00722 0.00009 0.00000 0.00382 0.00381 -0.00341 D85 0.00583 -0.00001 0.00000 -0.00125 -0.00125 0.00458 D86 3.13919 -0.00000 0.00000 -0.00071 -0.00071 3.13849 D87 -3.13707 0.00004 0.00000 0.00198 0.00197 -3.13509 D88 -0.00370 0.00005 0.00000 0.00252 0.00252 -0.00118 D89 -3.08497 -0.00003 0.00000 -0.00283 -0.00283 -3.08780 D90 0.05736 -0.00006 0.00000 -0.00441 -0.00441 0.05295 D91 0.05798 -0.00008 0.00000 -0.00619 -0.00619 0.05179 D92 -3.08288 -0.00011 0.00000 -0.00776 -0.00776 -3.09064 D93 3.14042 0.00003 0.00000 0.00112 0.00112 3.14154 D94 -0.00078 -0.00001 0.00000 -0.00064 -0.00063 -0.00142 D95 -0.00370 0.00006 0.00000 0.00241 0.00241 -0.00129 D96 3.13828 0.00001 0.00000 0.00066 0.00066 3.13893 D97 3.13974 -0.00002 0.00000 -0.00084 -0.00084 3.13890 D98 -0.00224 0.00002 0.00000 0.00093 0.00093 -0.00132 D99 -0.00081 -0.00002 0.00000 -0.00099 -0.00099 -0.00180 D100 3.14039 0.00002 0.00000 0.00078 0.00078 3.14117 D101 -3.13976 -0.00002 0.00000 -0.00112 -0.00112 -3.14088 D102 0.00718 -0.00004 0.00000 -0.00192 -0.00192 0.00526 D103 0.00110 0.00001 0.00000 0.00044 0.00044 0.00154 D104 -3.13514 -0.00001 0.00000 -0.00036 -0.00036 -3.13550 D105 3.14024 0.00003 0.00000 0.00136 0.00137 -3.14158 D106 0.00098 -0.00001 0.00000 -0.00026 -0.00026 0.00072 D107 -0.00064 -0.00000 0.00000 -0.00016 -0.00016 -0.00080 D108 -3.13990 -0.00004 0.00000 -0.00178 -0.00178 3.14150 D109 -0.00087 -0.00001 0.00000 -0.00040 -0.00040 -0.00127 D110 -3.14016 -0.00001 0.00000 -0.00027 -0.00027 -3.14042 D111 3.13543 0.00001 0.00000 0.00040 0.00040 3.13583 D112 -0.00386 0.00001 0.00000 0.00054 0.00054 -0.00332 D113 -0.00005 -0.00000 0.00000 -0.00015 -0.00015 -0.00020 D114 -3.14095 -0.00001 0.00000 -0.00058 -0.00058 -3.14154 D115 3.13916 0.00003 0.00000 0.00152 0.00151 3.14067 D116 -0.00174 0.00002 0.00000 0.00108 0.00108 -0.00066 D117 0.00016 0.00000 0.00000 0.00008 0.00008 0.00024 D118 -3.14064 0.00001 0.00000 0.00058 0.00058 -3.14006 D119 3.13947 -0.00000 0.00000 -0.00006 -0.00006 3.13941 D120 -0.00133 0.00001 0.00000 0.00044 0.00044 -0.00089 D121 0.00030 0.00000 0.00000 0.00019 0.00019 0.00049 D122 3.14110 -0.00001 0.00000 -0.00031 -0.00031 3.14079 D123 3.14121 0.00001 0.00000 0.00062 0.00062 -3.14136 D124 -0.00118 0.00000 0.00000 0.00012 0.00012 -0.00106 Item Value Threshold Converged? Maximum Force 0.003140 0.000002 NO RMS Force 0.000551 0.000001 NO Maximum Displacement 0.314907 0.000006 NO RMS Displacement 0.062802 0.000004 NO Predicted change in Energy=-2.255024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.769857 -1.447640 2.616495 2 9 0 -3.563804 -1.122084 1.704348 3 9 0 -6.929487 -1.041861 -1.557550 4 8 0 -0.808457 0.394391 -1.175408 5 7 0 -2.250095 2.014083 0.858264 6 7 0 1.593021 -1.020753 0.215567 7 7 0 -1.985560 2.800785 -0.221042 8 7 0 -3.902579 3.457708 0.794452 9 7 0 8.768248 0.604463 -1.768724 10 6 0 -1.528228 -0.145355 -0.088354 11 6 0 -0.848853 -1.499525 0.284117 12 6 0 -1.444732 0.836194 1.103816 13 6 0 -2.985687 -0.396777 -0.479033 14 6 0 -0.776036 -2.425863 -0.925162 15 6 0 0.514161 -1.305561 0.883012 16 6 0 -3.937914 -0.869998 0.423226 17 6 0 -3.433465 -0.153062 -1.779689 18 6 0 2.688627 -0.891559 1.041390 19 6 0 -5.264656 -1.094556 0.096127 20 6 0 -4.753765 -0.364858 -2.161696 21 6 0 -3.398448 2.413987 1.435913 22 6 0 2.425501 -1.086353 2.378289 23 6 0 -5.649113 -0.833264 -1.211494 24 6 0 3.992596 -0.572913 0.456734 25 6 0 -3.008477 3.647256 -0.206754 26 6 0 5.151208 -0.493434 1.246241 27 6 0 4.101518 -0.340116 -0.924113 28 6 0 6.377379 -0.190706 0.682174 29 6 0 5.323279 -0.037232 -1.499986 30 6 0 6.474152 0.040580 -0.700291 31 6 0 7.733883 0.350628 -1.286077 32 1 0 -1.486912 -1.954444 1.050509 33 1 0 -0.402376 1.142497 1.231515 34 1 0 -1.794901 0.385473 2.033051 35 1 0 -0.129221 -1.995897 -1.691062 36 1 0 -1.769259 -2.581257 -1.354235 37 1 0 -0.370772 -3.398135 -0.636748 38 1 0 -1.064762 1.331140 -1.248775 39 1 0 -2.710291 0.210625 -2.501911 40 1 0 -5.968500 -1.457849 0.834467 41 1 0 -5.090693 -0.172394 -3.173697 42 1 0 -3.809904 1.923790 2.307715 43 1 0 3.106029 -1.043528 3.216941 44 1 0 -3.098802 4.431635 -0.945297 45 1 0 5.095970 -0.674468 2.315283 46 1 0 3.207784 -0.401210 -1.535090 47 1 0 7.266511 -0.132876 1.301101 48 1 0 5.397624 0.141111 -2.567779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440565 0.000000 3 F 8.767395 4.687668 0.000000 4 O 4.501409 4.264344 6.298878 0.000000 5 N 4.918843 3.503888 6.088650 2.972802 0.000000 6 N 2.573769 5.368387 8.705029 3.115211 4.938910 7 N 5.804572 4.646168 6.402702 2.843787 1.361536 8 N 7.015265 4.681578 5.911024 4.778897 2.195183 9 N 9.349627 12.927594 15.785242 9.597365 11.414551 10 C 3.780655 2.882941 5.668850 1.411057 2.465836 11 C 2.839524 3.087147 6.369875 2.391394 3.826038 12 C 3.522570 2.947195 6.379067 2.407260 1.447870 13 C 4.979027 2.372223 4.139190 2.418928 2.853367 14 C 3.986231 4.047939 6.338796 2.831520 5.006653 15 C 1.757990 4.163899 7.837970 2.979303 4.319926 16 C 5.225630 1.358227 3.592008 3.734677 3.369853 17 C 6.218543 3.618633 3.614067 2.748732 3.613264 18 C 2.543985 6.291705 9.964196 4.335604 5.732998 19 C 6.549219 2.340946 2.347144 4.867389 4.396824 20 C 7.383354 4.115300 2.357349 4.136989 4.587797 21 C 5.803508 3.550099 5.776845 4.195929 1.346222 22 C 1.711265 6.027209 10.149315 5.027907 5.812433 23 C 7.498942 3.596396 1.342619 4.994036 4.893322 24 C 3.976903 7.678366 11.116166 5.162332 6.769414 25 C 6.942947 5.167911 6.259935 4.044690 2.092048 26 C 4.688746 8.749657 12.413912 6.493860 7.824159 27 C 4.986229 8.141096 11.071439 4.970966 7.004436 28 C 6.063480 10.036903 13.520855 7.445078 8.906482 29 C 6.298279 9.509201 12.294017 6.155471 8.192999 30 C 6.764233 10.387234 13.474572 7.306661 9.079443 31 C 8.183001 11.779188 14.731842 8.543169 10.346261 32 H 2.793236 2.331053 6.103803 3.306363 4.045814 33 H 3.162453 3.917464 7.426539 2.553007 2.076788 34 H 3.206040 2.347295 6.426015 3.356689 2.059052 35 H 4.434407 4.908025 6.868160 2.537860 5.203567 36 H 4.847565 3.834645 5.388787 3.132028 5.122841 37 H 3.960940 4.566901 7.029698 3.855512 5.921065 38 H 5.101740 4.580879 6.334152 0.973947 2.512178 39 H 6.407757 4.494131 4.501351 2.326016 3.841226 40 H 6.970020 2.579146 2.611185 5.839216 5.087378 41 H 8.336583 5.198906 2.597897 4.759406 5.395034 42 H 5.695270 3.114798 5.785081 4.845606 2.131211 43 H 2.445719 6.839648 11.113386 6.056694 6.603060 44 H 7.887887 6.170951 6.708812 4.647362 3.133320 45 H 4.404972 8.692830 12.639044 6.941876 7.957128 46 H 4.926881 7.541089 10.157520 4.110054 6.430415 47 H 6.757616 10.882870 14.509462 8.462636 9.765824 48 H 7.128608 10.007693 12.424880 6.365397 8.586816 6 7 8 9 10 6 N 0.000000 7 N 5.253668 0.000000 8 N 7.112899 2.266658 0.000000 9 N 7.619883 11.084383 13.238608 0.000000 10 C 3.255900 2.984375 4.404424 10.459603 0.000000 11 C 2.489311 4.476601 5.844642 10.056319 1.560149 12 C 3.669493 2.430506 3.606807 10.611792 1.546505 13 C 4.672941 3.360240 4.161671 11.866792 1.529715 14 C 2.981280 5.410784 6.881042 10.049270 2.542982 15 C 1.300207 4.932506 6.496473 8.877491 2.541847 16 C 5.536884 4.207305 4.343742 12.977874 2.567763 17 C 5.477179 3.640195 4.459140 12.225210 2.547665 18 C 1.378053 6.088938 7.900703 6.862697 4.428884 19 C 6.859114 5.101641 4.802709 14.257865 3.859522 20 C 6.809057 4.631457 4.906663 13.562405 3.840705 21 C 6.180732 2.211642 1.324754 12.711120 3.517292 22 C 2.318338 6.428361 7.949945 7.764471 4.754133 23 C 7.383777 5.254419 5.048429 14.499581 4.326240 24 C 2.452892 6.897794 8.870949 5.398679 5.564119 25 C 6.568291 1.327809 1.355641 12.263343 4.072966 26 C 3.741798 7.996141 9.888716 4.835119 6.820350 27 C 2.838079 6.885644 9.024550 4.835697 5.694776 28 C 4.878194 8.927686 10.908761 3.515032 7.943198 29 C 4.221997 7.944128 10.128944 3.514514 6.996252 30 C 5.078450 8.911517 11.026675 2.592758 8.027896 31 C 6.468834 10.079938 12.222512 1.169312 9.352393 32 H 3.324890 4.947494 5.932319 10.939122 2.138112 33 H 3.113424 2.714096 4.219319 9.663915 2.160592 34 H 4.093743 3.309232 3.926202 11.228605 2.203010 35 H 2.748137 5.349309 7.082218 9.269998 2.819645 36 H 4.025466 5.504297 6.755516 11.016336 2.755752 37 H 3.199198 6.419265 7.843760 10.041108 3.495858 38 H 3.839206 2.015927 4.092710 9.873524 1.934273 39 H 5.236360 3.526546 4.778191 11.508671 2.710950 40 H 7.599388 5.925696 5.332198 15.106339 4.721256 41 H 7.541807 5.215344 5.507764 13.951620 4.712879 42 H 6.499155 3.239129 2.156723 13.287885 3.902378 43 H 3.361244 7.247258 8.674685 7.722270 5.762641 44 H 7.286243 2.103218 2.149726 12.496085 4.914254 45 H 4.098704 8.286037 10.018068 5.639185 7.066642 46 H 2.460912 6.241019 8.418746 5.655504 4.958661 47 H 5.844245 9.824668 11.742979 3.496099 8.903829 48 H 4.855095 8.190998 10.430637 3.494895 7.361864 11 12 13 14 15 11 C 0.000000 12 C 2.546087 0.000000 13 C 2.522798 2.529855 0.000000 14 C 1.525045 3.899348 3.032948 0.000000 15 C 1.501368 2.910864 3.863934 2.487806 0.000000 16 C 3.155622 3.096813 1.394541 3.773107 4.496898 17 C 3.571061 3.639819 1.397000 3.599689 4.899181 18 C 3.668358 4.480367 5.895281 4.269111 2.219186 19 C 4.438317 4.397164 2.451817 4.791984 5.835961 20 C 4.745293 4.801644 2.440999 4.647481 6.156802 21 C 4.810681 2.533126 3.426045 5.989646 5.426716 22 C 3.908664 4.505460 6.157982 4.791337 2.436621 23 C 5.071810 5.081788 2.796580 5.134709 6.526559 24 C 4.932346 5.654098 7.042947 5.299331 3.580223 25 C 5.603061 3.473466 4.053253 6.510198 6.174704 26 C 6.159435 6.730128 8.318351 6.601629 4.721619 27 C 5.225919 6.021386 7.101393 5.304798 4.131212 28 C 7.354583 7.900489 9.437047 7.664907 5.971646 29 C 6.589123 7.304014 8.379172 6.575532 5.514975 30 C 7.547674 8.160669 9.472527 7.661536 6.311928 31 C 8.919190 9.497070 10.775858 8.958677 7.718309 32 H 1.096096 2.791466 2.648047 2.151943 2.110307 33 H 2.842039 1.093908 3.459600 4.186176 2.637135 34 H 2.739889 1.090526 2.887984 4.206271 3.084470 35 H 2.159997 4.190781 3.490787 1.090799 2.741598 36 H 2.168292 4.222120 2.649080 1.093043 3.441901 37 H 2.163625 4.702392 3.983817 1.092124 2.733430 38 H 3.226304 2.433933 2.695951 3.781951 3.740281 39 H 3.761851 3.872240 2.129981 3.630227 4.914633 40 H 5.149311 5.079337 3.427584 5.567318 6.484631 41 H 5.631249 5.710289 3.426750 5.361930 7.011087 42 H 4.958010 2.868149 3.718915 6.210904 5.581758 43 H 4.944743 5.357992 7.154544 5.842799 3.497666 44 H 6.461609 4.456681 4.852191 7.240229 7.022224 45 H 6.336188 6.821329 8.555611 6.931690 4.841761 46 H 4.579532 5.490072 6.282862 4.510217 3.731041 47 H 8.292232 8.767198 10.408942 8.654282 6.866164 48 H 7.059991 7.796254 8.656331 6.884883 6.152156 16 17 18 19 20 16 C 0.000000 17 C 2.370927 0.000000 18 C 6.655347 6.781141 0.000000 19 C 1.384798 2.785382 8.011832 0.000000 20 C 2.757281 1.390676 8.119506 2.427186 0.000000 21 C 3.478666 4.114737 6.937923 4.193761 4.743591 22 C 6.660490 7.244811 1.376400 8.021648 8.524897 23 C 2.366825 2.386340 8.636944 1.387787 1.387061 24 C 7.936143 7.766868 1.464135 9.278947 9.132266 25 C 4.654709 4.134870 7.390244 5.259930 4.792169 26 C 9.134073 9.108716 2.502952 10.496396 10.475641 27 C 8.168755 7.585708 2.482651 9.451735 8.941379 28 C 10.340878 10.115080 3.771885 11.691765 11.490008 29 C 9.495364 8.761975 3.758970 10.759641 10.104059 30 C 10.512019 9.968122 4.269957 11.820424 11.329880 31 C 11.859279 11.189594 5.693394 13.151466 12.538739 32 H 2.752621 3.878668 4.308705 3.990189 4.849471 33 H 4.147710 4.464675 3.705108 5.471315 5.720191 34 H 2.959772 4.184722 4.766154 4.240444 5.187848 35 H 4.499333 3.784431 4.077515 5.511728 4.926275 36 H 3.284941 2.974344 5.335434 4.065910 3.804167 37 H 4.498836 4.606181 4.296393 5.458359 5.544083 38 H 3.986928 2.845255 4.926781 5.033078 4.161559 39 H 3.351303 1.084830 6.551192 3.870153 2.150050 40 H 2.153595 3.868163 8.678097 1.082832 3.412800 41 H 3.841016 2.165650 8.877048 3.401822 1.083840 42 H 3.372379 4.600205 7.194489 4.014703 5.109248 43 H 7.579716 8.277935 2.220437 8.933670 9.548125 44 H 5.539339 4.672008 8.110343 6.026133 5.217746 45 H 9.231965 9.475860 2.732257 10.603948 10.823884 46 H 7.423999 6.650383 2.673614 8.655856 7.986252 47 H 11.262910 11.134682 4.647587 12.625646 12.511267 48 H 9.854984 8.871062 4.629381 11.059271 10.172099 21 22 23 24 25 21 C 0.000000 22 C 6.859944 0.000000 23 C 4.755932 8.840248 0.000000 24 C 8.031681 2.532149 9.788427 0.000000 25 C 2.090786 7.656214 5.296935 8.201528 0.000000 26 C 9.032480 3.010409 11.081646 1.404287 9.264825 27 C 8.330925 3.777798 9.767323 1.404563 8.183262 28 C 10.144917 4.392759 12.191610 2.425716 10.179118 29 C 9.523471 4.953664 11.005011 2.426195 9.201416 30 C 10.376158 5.209530 12.165462 2.805922 10.157359 31 C 11.644547 6.608435 13.435466 4.229368 11.288534 32 H 4.783900 4.221795 4.868020 5.682095 5.939269 33 H 3.261122 3.778855 6.115568 4.781076 3.890270 34 H 2.653829 4.482996 5.183371 6.074405 4.138686 35 H 6.317665 4.890142 5.661352 4.860790 6.506801 36 H 5.949087 5.810549 4.257830 6.364906 6.453429 37 H 6.873391 4.717406 5.896591 5.311926 7.535245 38 H 3.718359 5.584066 5.069744 5.666660 3.198160 39 H 4.564518 7.202420 3.375139 7.368595 4.143319 40 H 4.685939 8.542871 2.162885 10.007459 5.992327 41 H 5.549916 9.388985 2.144487 9.790126 5.265748 42 H 1.081494 6.924321 4.834135 8.398730 3.152011 43 H 7.578568 1.080875 9.813652 2.937043 8.432813 44 H 3.135419 8.486008 5.856117 8.791991 1.081136 45 H 9.081134 2.702781 11.310180 2.163782 9.524707 46 H 7.771390 4.049187 8.873331 2.147736 7.536342 47 H 10.965675 5.050231 13.176381 3.409561 11.051624 48 H 9.928061 5.899472 11.172256 3.410515 9.409040 26 27 28 29 30 26 C 0.000000 27 C 2.415739 0.000000 28 C 1.383225 2.789628 0.000000 29 C 2.789175 1.384221 2.428272 0.000000 30 C 2.413366 2.413382 1.405015 1.403594 0.000000 31 C 3.714201 3.715134 2.450950 2.450961 1.423446 32 H 6.799816 6.142942 8.068055 7.520600 8.391898 33 H 5.789540 5.208640 6.931398 6.452594 7.227221 34 H 7.045564 6.636193 8.303193 7.957984 8.715924 35 H 6.226402 4.607491 7.157290 5.796778 6.980931 36 H 7.682079 6.298710 8.730945 7.536405 8.674992 37 H 6.517300 5.425443 7.587140 6.668063 7.660403 38 H 6.942079 5.439573 7.837732 6.537783 7.668220 39 H 8.737706 7.013808 9.637697 8.099600 9.361022 40 H 11.169045 10.283346 12.411671 11.617749 12.626177 41 H 11.159545 9.464962 12.098956 10.548478 11.828302 42 H 9.341907 8.840848 10.530632 10.087578 10.879172 43 H 2.892925 4.316725 4.225409 5.308317 5.278659 44 H 9.855040 8.637978 10.668304 9.550387 10.534839 45 H 1.085668 3.405057 2.131450 3.874793 3.391808 46 H 3.394290 1.084336 3.873874 2.146865 3.400180 47 H 2.146513 3.874494 1.084883 3.410482 2.159511 48 H 3.874290 2.147814 3.410603 1.085134 2.157900 31 32 33 34 35 31 C 0.000000 32 H 9.787546 0.000000 33 H 8.553598 3.286339 0.000000 34 H 10.090369 2.556454 1.776140 0.000000 35 H 8.215754 3.059617 4.297160 4.723815 0.000000 36 H 9.945366 2.501082 4.735062 4.502871 1.773647 37 H 8.953228 2.485326 4.910065 4.844756 1.770931 38 H 8.853189 4.032366 2.574136 3.492530 3.484254 39 H 10.515637 4.336344 4.487018 4.629729 3.491151 40 H 13.982940 4.514190 6.156394 4.717348 6.384745 41 H 12.973296 5.831540 6.566213 6.187381 5.489952 42 H 12.192178 4.692288 3.657851 2.549921 6.700865 43 H 6.605897 5.159293 4.585796 5.240492 5.955027 44 H 11.580925 6.882110 4.777830 5.190582 7.119532 45 H 4.580306 6.824392 5.891326 6.977624 6.715623 46 H 4.594871 5.580146 4.803164 6.194946 3.701751 47 H 2.673144 8.944457 7.774525 9.105692 8.192725 48 H 2.672970 8.054824 7.005526 8.541649 5.990113 36 37 38 39 40 36 H 0.000000 37 H 1.771396 0.000000 38 H 3.976718 4.818945 0.000000 39 H 3.161852 4.687786 2.352375 0.000000 40 H 4.866835 6.104404 6.013735 4.952894 0.000000 41 H 4.488316 6.254532 4.708934 2.502861 4.299805 42 H 6.153825 6.987158 4.531629 5.222700 4.273814 43 H 6.857747 5.699407 6.555697 8.252742 9.391215 44 H 7.149515 8.297147 3.720550 4.515630 6.788870 45 H 8.014523 6.783665 7.394565 9.215555 11.190577 46 H 5.436568 4.753382 4.619271 6.027661 9.536010 47 H 9.730905 8.529083 8.834892 10.682577 13.309351 48 H 7.761970 7.037722 6.702117 8.108480 11.971663 41 42 43 44 45 41 H 0.000000 42 H 6.006687 0.000000 43 H 10.430023 7.580356 0.000000 44 H 5.489124 4.168578 9.262913 0.000000 45 H 11.582275 9.277155 2.215639 10.191073 0.000000 46 H 8.461803 8.331910 4.796323 7.967263 4.297125 47 H 13.142521 11.310619 4.670047 11.546461 2.456244 48 H 10.510481 10.570097 6.333858 9.655584 4.959885 46 47 48 46 H 0.000000 47 H 4.958754 0.000000 48 H 2.481120 4.305350 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2889770 0.0608553 0.0594925 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3099.8484418283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= 0.008617 -0.006411 -0.009729 Rot= 1.000000 0.000719 0.000137 -0.000448 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40737675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3110. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2415 771. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3110. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 1465 488. Error on total polarization charges = 0.00935 SCF Done: E(RM06L) = -1795.28817800 A.U. after 11 cycles NFock= 11 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 0.000115529 0.000051606 -0.000452729 2 9 -0.000317708 0.000713278 -0.000406392 3 9 -0.000783133 -0.000171099 -0.000206723 4 8 0.000769733 -0.000968056 0.000207875 5 7 -0.000340925 0.000661873 -0.000386897 6 7 0.000687095 0.000208110 -0.000545399 7 7 0.000309098 -0.000273157 -0.000513118 8 7 -0.001160914 0.001054098 0.000307556 9 7 0.000176290 0.000063191 -0.000031418 10 6 -0.000356202 -0.000760206 0.000213104 11 6 -0.000150638 0.000503174 0.000003133 12 6 0.000706419 -0.000482220 -0.000552001 13 6 -0.000062680 0.000353712 -0.000160335 14 6 0.000152562 0.000280864 0.000145903 15 6 -0.000454745 0.000134015 0.000819459 16 6 0.000243244 -0.000164130 0.000991262 17 6 0.000266968 0.000459474 0.000529529 18 6 -0.000122120 -0.000105565 -0.000288547 19 6 -0.000383755 -0.000073441 -0.000256612 20 6 -0.000523423 -0.000016428 -0.000126489 21 6 0.000572676 -0.000107616 -0.001230875 22 6 -0.000179438 -0.000117987 0.000198716 23 6 0.001238631 0.000278059 0.000399332 24 6 -0.000304854 -0.000033557 -0.000281023 25 6 -0.000077061 -0.001175563 0.001498382 26 6 -0.000111106 0.000005695 0.000053201 27 6 -0.000180527 -0.000201100 0.000798860 28 6 0.000210019 0.000065930 -0.000232759 29 6 0.000255248 0.000090883 -0.000274510 30 6 0.000047749 -0.000006812 0.000260659 31 6 -0.000152917 -0.000054520 -0.000072809 32 1 0.000414511 -0.000001801 -0.000391334 33 1 -0.000013091 0.000023936 0.000098016 34 1 -0.000482541 -0.000380375 0.000152021 35 1 0.000049550 -0.000049590 -0.000329606 36 1 0.000121461 -0.000047900 0.000028074 37 1 0.000094238 -0.000005192 -0.000057242 38 1 0.000240719 0.000356003 0.000279017 39 1 -0.000360518 -0.000319694 -0.000300840 40 1 0.000055048 -0.000023887 -0.000023291 41 1 0.000107423 0.000007554 0.000052107 42 1 -0.000072579 0.000312758 -0.000001395 43 1 -0.000141469 0.000025788 0.000019279 44 1 -0.000026243 -0.000139301 0.000166019 45 1 0.000051169 0.000039299 -0.000072821 46 1 -0.000038960 0.000013018 -0.000116972 47 1 -0.000060948 -0.000008678 -0.000030659 48 1 -0.000026891 -0.000014439 0.000121291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001498382 RMS 0.000404638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001631892 RMS 0.000346616 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= -6.41D-05 DEPred=-2.26D-04 R= 2.84D-01 Trust test= 2.84D-01 RLast= 2.14D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00227 0.00258 0.00438 0.00579 0.00760 Eigenvalues --- 0.01077 0.01228 0.01254 0.01395 0.01626 Eigenvalues --- 0.01673 0.01697 0.01758 0.01761 0.01801 Eigenvalues --- 0.01953 0.02044 0.02046 0.02121 0.02129 Eigenvalues --- 0.02148 0.02160 0.02171 0.02173 0.02186 Eigenvalues --- 0.02200 0.02208 0.02215 0.02229 0.02236 Eigenvalues --- 0.02254 0.02258 0.02271 0.02324 0.02343 Eigenvalues --- 0.02448 0.02492 0.02522 0.03815 0.04458 Eigenvalues --- 0.04875 0.04950 0.05390 0.05628 0.05691 Eigenvalues --- 0.05770 0.06419 0.06993 0.09269 0.12576 Eigenvalues --- 0.14609 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 0.16019 0.16802 Eigenvalues --- 0.16892 0.17744 0.18298 0.21890 0.21981 Eigenvalues --- 0.22339 0.22523 0.23306 0.23627 0.23858 Eigenvalues --- 0.23884 0.24074 0.24569 0.24672 0.24750 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26301 0.27355 0.28565 0.29071 Eigenvalues --- 0.29479 0.29910 0.32355 0.33247 0.33985 Eigenvalues --- 0.34321 0.34446 0.34547 0.34712 0.34792 Eigenvalues --- 0.35208 0.35364 0.35377 0.35394 0.35429 Eigenvalues --- 0.35549 0.35662 0.35769 0.35896 0.35912 Eigenvalues --- 0.36488 0.38530 0.41384 0.41552 0.42241 Eigenvalues --- 0.42755 0.43032 0.43865 0.44988 0.45143 Eigenvalues --- 0.46655 0.46700 0.46852 0.47048 0.47178 Eigenvalues --- 0.47587 0.48001 0.48398 0.48544 0.50588 Eigenvalues --- 0.52480 0.52587 0.54362 0.55675 0.57588 Eigenvalues --- 0.60208 0.64271 1.22018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.77163248D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42383 0.57617 Iteration 1 RMS(Cart)= 0.04483387 RMS(Int)= 0.00052130 Iteration 2 RMS(Cart)= 0.00093152 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32212 -0.00047 0.00161 -0.00354 -0.00193 3.32019 R2 3.23382 -0.00032 0.00181 -0.00353 -0.00172 3.23210 R3 2.56668 -0.00060 0.00153 -0.00316 -0.00163 2.56505 R4 2.53718 0.00083 -0.00226 0.00453 0.00227 2.53946 R5 2.66651 -0.00009 -0.00285 0.00454 0.00169 2.66820 R6 1.84049 0.00026 0.00007 0.00017 0.00024 1.84073 R7 2.57293 -0.00066 -0.00144 0.00165 0.00021 2.57314 R8 2.73608 0.00075 -0.00073 0.00231 0.00159 2.73767 R9 2.54399 0.00015 0.00203 -0.00316 -0.00113 2.54286 R10 2.45703 0.00060 -0.00194 0.00372 0.00178 2.45881 R11 2.60414 -0.00019 -0.00174 0.00265 0.00090 2.60505 R12 2.50919 0.00029 0.00082 -0.00107 -0.00025 2.50894 R13 2.50342 -0.00025 -0.00305 0.00476 0.00170 2.50513 R14 2.56179 -0.00039 -0.00156 0.00212 0.00056 2.56235 R15 2.20968 0.00018 -0.00062 0.00109 0.00048 2.21016 R16 2.94825 -0.00070 -0.00109 0.00028 -0.00081 2.94744 R17 2.92247 -0.00073 -0.00084 -0.00014 -0.00098 2.92150 R18 2.89074 0.00020 -0.00007 0.00050 0.00043 2.89118 R19 2.88192 0.00007 -0.00034 0.00070 0.00036 2.88227 R20 2.83717 -0.00023 -0.00104 0.00129 0.00025 2.83742 R21 2.07132 -0.00051 0.00097 -0.00246 -0.00149 2.06983 R22 2.06719 0.00001 0.00040 -0.00065 -0.00025 2.06694 R23 2.06079 0.00044 0.00082 -0.00061 0.00021 2.06100 R24 2.63530 0.00033 -0.00034 0.00100 0.00066 2.63596 R25 2.63995 0.00005 -0.00064 0.00114 0.00050 2.64044 R26 2.06131 0.00024 -0.00014 0.00062 0.00048 2.06180 R27 2.06555 -0.00012 0.00015 -0.00044 -0.00029 2.06526 R28 2.06382 0.00003 0.00020 -0.00029 -0.00008 2.06373 R29 2.61689 0.00012 -0.00006 0.00024 0.00018 2.61707 R30 2.62800 0.00020 -0.00021 0.00058 0.00038 2.62837 R31 2.05003 -0.00015 0.00018 -0.00054 -0.00036 2.04967 R32 2.60102 0.00022 0.00024 -0.00015 0.00009 2.60111 R33 2.76681 -0.00018 -0.00020 0.00004 -0.00016 2.76665 R34 2.62254 -0.00031 0.00005 -0.00047 -0.00043 2.62211 R35 2.04626 -0.00004 -0.00007 0.00004 -0.00003 2.04623 R36 2.62116 -0.00023 -0.00009 -0.00017 -0.00025 2.62091 R37 2.04816 -0.00008 -0.00010 0.00003 -0.00007 2.04809 R38 2.04373 -0.00012 0.00034 -0.00075 -0.00041 2.04332 R39 2.04256 -0.00007 -0.00008 0.00002 -0.00006 2.04249 R40 2.65372 0.00010 -0.00118 0.00206 0.00088 2.65460 R41 2.65424 -0.00049 -0.00156 0.00191 0.00035 2.65459 R42 2.04305 -0.00021 -0.00027 0.00011 -0.00016 2.04289 R43 2.61392 0.00023 0.00044 -0.00044 0.00000 2.61392 R44 2.05162 -0.00008 0.00076 -0.00137 -0.00061 2.05100 R45 2.61580 0.00030 0.00060 -0.00063 -0.00003 2.61577 R46 2.04910 0.00010 0.00054 -0.00072 -0.00018 2.04891 R47 2.65509 -0.00020 -0.00117 0.00167 0.00050 2.65559 R48 2.05013 -0.00007 0.00027 -0.00055 -0.00028 2.04985 R49 2.65241 -0.00003 -0.00078 0.00125 0.00046 2.65287 R50 2.05061 -0.00012 0.00014 -0.00043 -0.00029 2.05031 R51 2.68992 0.00006 0.00169 -0.00268 -0.00099 2.68894 A1 1.55720 0.00003 -0.00157 0.00257 0.00099 1.55819 A2 1.86680 -0.00006 -0.00021 0.00013 -0.00007 1.86672 A3 2.09028 0.00057 -0.00053 0.00218 0.00165 2.09193 A4 1.91159 -0.00013 -0.00087 0.00099 0.00013 1.91172 A5 2.26970 -0.00044 0.00087 -0.00248 -0.00161 2.26809 A6 1.95261 -0.00036 0.00102 -0.00238 -0.00136 1.95124 A7 1.78251 -0.00073 -0.00274 0.00268 -0.00006 1.78246 A8 1.78932 -0.00137 -0.00362 0.00250 -0.00111 1.78820 A9 1.86901 -0.00134 -0.00284 -0.00033 -0.00318 1.86583 A10 1.90028 0.00059 -0.00089 0.00222 0.00133 1.90161 A11 1.93063 0.00081 0.00227 0.00120 0.00347 1.93410 A12 1.92127 0.00038 0.00079 -0.00149 -0.00069 1.92058 A13 1.91049 0.00121 0.00055 0.00423 0.00477 1.91526 A14 1.93118 -0.00163 0.00004 -0.00566 -0.00562 1.92557 A15 1.93768 0.00012 -0.00192 0.00328 0.00138 1.93905 A16 1.95889 -0.00030 -0.00218 0.00178 -0.00039 1.95850 A17 1.84802 0.00019 0.00116 0.00017 0.00133 1.84934 A18 1.92990 0.00003 -0.00131 0.00136 0.00006 1.92996 A19 1.90723 -0.00000 0.00381 -0.00515 -0.00134 1.90589 A20 1.87883 -0.00003 0.00082 -0.00194 -0.00112 1.87771 A21 1.93432 -0.00000 0.00035 -0.00085 -0.00050 1.93382 A22 1.89867 0.00023 0.00220 -0.00078 0.00142 1.90009 A23 1.87773 -0.00020 -0.00039 -0.00219 -0.00259 1.87514 A24 1.89563 0.00011 -0.00240 0.00590 0.00350 1.89913 A25 1.95758 -0.00024 -0.00047 -0.00184 -0.00232 1.95526 A26 1.89888 0.00011 0.00085 -0.00031 0.00055 1.89942 A27 2.14255 -0.00086 0.00112 -0.00389 -0.00279 2.13976 A28 2.11121 0.00098 -0.00091 0.00369 0.00276 2.11397 A29 2.02941 -0.00012 -0.00021 0.00016 -0.00005 2.02936 A30 1.92373 0.00031 -0.00296 0.00601 0.00305 1.92678 A31 1.93290 0.00002 0.00014 -0.00018 -0.00004 1.93285 A32 1.92737 -0.00000 0.00094 -0.00159 -0.00065 1.92673 A33 1.89572 -0.00016 0.00071 -0.00165 -0.00094 1.89478 A34 1.89263 -0.00015 0.00033 -0.00102 -0.00069 1.89193 A35 1.89051 -0.00003 0.00091 -0.00173 -0.00082 1.88969 A36 1.98581 0.00020 0.00056 -0.00040 0.00016 1.98596 A37 2.11174 -0.00029 0.00037 -0.00132 -0.00094 2.11079 A38 2.18563 0.00009 -0.00097 0.00176 0.00079 2.18643 A39 2.07735 0.00000 0.00027 -0.00049 -0.00023 2.07712 A40 2.04496 -0.00002 -0.00031 0.00041 0.00009 2.04505 A41 2.16084 0.00001 0.00002 0.00005 0.00007 2.16091 A42 2.13351 -0.00004 -0.00012 0.00015 0.00003 2.13355 A43 2.05403 0.00049 -0.00211 0.00517 0.00306 2.05709 A44 2.09563 -0.00045 0.00222 -0.00533 -0.00311 2.09252 A45 2.00073 0.00010 -0.00055 0.00110 0.00056 2.00129 A46 2.08194 -0.00016 -0.00253 0.00378 0.00124 2.08318 A47 2.20051 0.00007 0.00308 -0.00488 -0.00180 2.19871 A48 2.04592 -0.00005 0.00074 -0.00137 -0.00063 2.04528 A49 2.11308 -0.00000 0.00038 -0.00063 -0.00025 2.11283 A50 2.12418 0.00005 -0.00111 0.00200 0.00088 2.12506 A51 2.06700 0.00001 0.00105 -0.00173 -0.00069 2.06631 A52 2.12301 -0.00010 0.00061 -0.00131 -0.00070 2.12231 A53 2.09318 0.00008 -0.00166 0.00304 0.00139 2.09456 A54 1.92931 0.00092 0.00284 -0.00237 0.00047 1.92978 A55 2.13623 -0.00020 -0.00081 0.00112 0.00030 2.13653 A56 2.21762 -0.00073 -0.00203 0.00120 -0.00083 2.21679 A57 1.92841 0.00004 0.00054 -0.00089 -0.00035 1.92806 A58 2.10541 -0.00013 0.00045 -0.00115 -0.00070 2.10471 A59 2.24934 0.00010 -0.00100 0.00205 0.00106 2.25040 A60 2.06894 -0.00012 0.00049 -0.00103 -0.00054 2.06840 A61 2.08458 -0.00007 0.00099 -0.00174 -0.00074 2.08383 A62 2.12967 0.00018 -0.00148 0.00276 0.00128 2.13095 A63 2.12071 0.00027 0.00257 -0.00356 -0.00100 2.11972 A64 2.09176 -0.00014 -0.00229 0.00344 0.00115 2.09291 A65 2.07072 -0.00013 -0.00028 0.00012 -0.00016 2.07056 A66 2.01187 0.00131 0.00432 -0.00378 0.00053 2.01240 A67 2.11709 -0.00061 -0.00164 0.00122 -0.00042 2.11667 A68 2.15419 -0.00070 -0.00268 0.00257 -0.00011 2.15408 A69 2.11122 0.00007 0.00028 -0.00029 -0.00001 2.11121 A70 2.09692 0.00002 -0.00106 0.00183 0.00078 2.09770 A71 2.07504 -0.00009 0.00078 -0.00155 -0.00077 2.07427 A72 2.11031 0.00013 -0.00091 0.00179 0.00088 2.11118 A73 2.07223 0.00001 -0.00237 0.00402 0.00164 2.07388 A74 2.10064 -0.00014 0.00329 -0.00581 -0.00252 2.09812 A75 2.09247 0.00002 0.00119 -0.00187 -0.00068 2.09178 A76 2.10079 -0.00002 0.00137 -0.00232 -0.00095 2.09984 A77 2.08992 0.00000 -0.00256 0.00419 0.00163 2.09156 A78 2.09302 0.00002 0.00230 -0.00372 -0.00143 2.09160 A79 2.10112 -0.00003 0.00031 -0.00060 -0.00028 2.10084 A80 2.08904 0.00001 -0.00261 0.00432 0.00171 2.09075 A81 2.08863 -0.00011 -0.00257 0.00397 0.00140 2.09004 A82 2.09640 0.00012 0.00082 -0.00108 -0.00026 2.09613 A83 2.09815 -0.00001 0.00175 -0.00289 -0.00114 2.09701 A84 3.14283 -0.00010 -0.00114 -0.00133 -0.00247 3.14035 A85 3.14263 -0.00004 -0.00055 -0.00053 -0.00109 3.14154 D1 0.00645 0.00003 0.00050 0.00031 0.00082 0.00726 D2 -3.13054 0.00000 0.00516 -0.00834 -0.00318 -3.13372 D3 -0.00592 -0.00003 -0.00066 -0.00019 -0.00085 -0.00677 D4 -3.14056 -0.00005 -0.00037 -0.00091 -0.00127 3.14136 D5 -2.87377 0.00062 0.01513 -0.01254 0.00259 -2.87118 D6 -0.79693 0.00064 0.01401 -0.01330 0.00071 -0.79622 D7 1.32873 -0.00049 0.01492 -0.01812 -0.00320 1.32553 D8 3.00679 0.00004 -0.00005 0.00256 0.00252 3.00931 D9 0.01242 0.00013 0.00310 -0.00149 0.00162 0.01404 D10 -1.04048 -0.00011 0.00478 -0.00521 -0.00044 -1.04091 D11 1.04251 0.00017 0.00342 0.00104 0.00446 1.04696 D12 3.09677 0.00031 0.00540 -0.00096 0.00444 3.10121 D13 1.91952 -0.00017 0.00068 0.00025 0.00094 1.92046 D14 -2.28068 0.00011 -0.00068 0.00650 0.00583 -2.27485 D15 -0.22641 0.00026 0.00131 0.00451 0.00581 -0.22060 D16 -0.01870 -0.00018 -0.00355 0.00123 -0.00231 -0.02101 D17 3.13056 0.00007 -0.00402 0.00762 0.00360 3.13416 D18 -2.99318 -0.00020 0.00021 -0.00394 -0.00372 -2.99690 D19 0.15608 0.00005 -0.00026 0.00244 0.00219 0.15827 D20 -0.00500 -0.00001 -0.00020 -0.00033 -0.00053 -0.00553 D21 3.13175 0.00001 -0.00507 0.00874 0.00367 3.13543 D22 0.00029 -0.00002 -0.00034 0.00018 -0.00016 0.00013 D23 3.14010 0.00003 0.00137 -0.00119 0.00019 3.14029 D24 -0.00257 -0.00006 -0.00187 0.00141 -0.00046 -0.00303 D25 3.12948 -0.00004 -0.00171 0.00176 0.00005 3.12953 D26 0.01580 0.00012 0.00218 -0.00032 0.00186 0.01766 D27 -3.13390 -0.00014 0.00268 -0.00707 -0.00438 -3.13829 D28 -0.00814 -0.00003 -0.00012 -0.00072 -0.00084 -0.00898 D29 -3.13995 -0.00006 -0.00030 -0.00107 -0.00137 -3.14132 D30 -0.96471 -0.00001 0.02921 -0.01580 0.01342 -0.95129 D31 1.20511 -0.00011 0.02446 -0.01020 0.01426 1.21937 D32 -3.03280 -0.00019 0.02499 -0.01149 0.01351 -3.01929 D33 -3.02794 -0.00014 0.03149 -0.01745 0.01404 -3.01390 D34 -0.85812 -0.00024 0.02674 -0.01185 0.01488 -0.84323 D35 1.18716 -0.00032 0.02727 -0.01314 0.01413 1.20129 D36 1.12891 0.00085 0.03058 -0.01220 0.01838 1.14729 D37 -2.98445 0.00075 0.02582 -0.00660 0.01922 -2.96523 D38 -0.93918 0.00068 0.02636 -0.00789 0.01847 -0.92071 D39 1.25680 0.00088 0.01668 0.01392 0.03059 1.28739 D40 -0.82801 0.00053 0.01527 0.01168 0.02695 -0.80106 D41 -2.92737 0.00046 0.01610 0.00929 0.02539 -2.90198 D42 -2.98253 -0.00018 0.01317 0.01396 0.02714 -2.95539 D43 1.21585 -0.00053 0.01177 0.01173 0.02349 1.23934 D44 -0.88351 -0.00060 0.01260 0.00933 0.02193 -0.86158 D45 -0.86853 0.00052 0.01441 0.01457 0.02898 -0.83955 D46 -2.95334 0.00017 0.01300 0.01234 0.02533 -2.92800 D47 1.23049 0.00011 0.01383 0.00994 0.02377 1.25427 D48 -3.08893 0.00036 0.02848 0.02272 0.05121 -3.03772 D49 0.04809 0.00011 0.02895 0.01170 0.04067 0.08875 D50 1.13882 0.00078 0.03027 0.01983 0.05009 1.18891 D51 -2.00735 0.00053 0.03074 0.00881 0.03954 -1.96781 D52 -0.98155 0.00056 0.02889 0.02256 0.05145 -0.93010 D53 2.15547 0.00031 0.02937 0.01154 0.04091 2.19637 D54 1.12770 -0.00024 -0.00467 0.00014 -0.00454 1.12316 D55 -0.97054 -0.00026 -0.00372 -0.00161 -0.00533 -0.97587 D56 -3.06464 -0.00023 -0.00557 0.00170 -0.00386 -3.06850 D57 -1.05848 0.00004 0.00049 -0.00558 -0.00509 -1.06357 D58 3.12646 0.00003 0.00144 -0.00733 -0.00589 3.12058 D59 1.03236 0.00006 -0.00041 -0.00401 -0.00441 1.02794 D60 -3.12351 0.00007 -0.00208 -0.00086 -0.00293 -3.12644 D61 1.06144 0.00005 -0.00112 -0.00261 -0.00373 1.05771 D62 -1.03267 0.00008 -0.00297 0.00071 -0.00226 -1.03493 D63 1.79192 0.00001 0.00039 -0.00193 -0.00154 1.79038 D64 -1.34451 -0.00002 0.00559 -0.01162 -0.00602 -1.35053 D65 -2.31713 -0.00004 -0.00468 0.00471 0.00003 -2.31711 D66 0.82963 -0.00006 0.00052 -0.00498 -0.00446 0.82517 D67 -0.23486 -0.00004 -0.00031 -0.00194 -0.00225 -0.23711 D68 2.91190 -0.00007 0.00489 -0.01162 -0.00673 2.90517 D69 -0.00114 0.00026 0.00262 0.00015 0.00278 0.00164 D70 3.13184 -0.00008 0.00073 -0.00523 -0.00448 3.12736 D71 -3.13835 0.00050 0.00216 0.01068 0.01284 -3.12552 D72 -0.00537 0.00016 0.00028 0.00530 0.00558 0.00020 D73 -3.13494 0.00008 -0.00089 0.00528 0.00440 -3.13054 D74 0.00988 0.00028 0.00171 0.00638 0.00811 0.01799 D75 0.00235 -0.00016 -0.00045 -0.00506 -0.00551 -0.00316 D76 -3.13601 0.00003 0.00216 -0.00397 -0.00180 -3.13781 D77 3.13808 -0.00039 -0.00209 -0.00708 -0.00916 3.12891 D78 -0.00229 -0.00031 -0.00135 -0.00602 -0.00736 -0.00965 D79 0.00495 -0.00006 -0.00024 -0.00179 -0.00202 0.00292 D80 -3.13541 0.00002 0.00050 -0.00073 -0.00023 -3.13564 D81 0.00081 0.00006 0.00058 0.00143 0.00202 0.00283 D82 3.14149 0.00010 0.00049 0.00228 0.00277 -3.13892 D83 3.13910 -0.00013 -0.00211 0.00033 -0.00176 3.13734 D84 -0.00341 -0.00010 -0.00220 0.00118 -0.00100 -0.00441 D85 0.00458 0.00004 0.00072 0.00005 0.00077 0.00534 D86 3.13849 0.00005 0.00041 0.00081 0.00122 3.13971 D87 -3.13509 -0.00001 -0.00114 0.00152 0.00039 -3.13470 D88 -0.00118 0.00000 -0.00145 0.00229 0.00084 -0.00034 D89 -3.08780 -0.00009 0.00163 -0.00642 -0.00479 -3.09259 D90 0.05295 -0.00008 0.00254 -0.00740 -0.00486 0.04810 D91 0.05179 -0.00004 0.00357 -0.00796 -0.00440 0.04739 D92 -3.09064 -0.00003 0.00447 -0.00894 -0.00447 -3.09511 D93 3.14154 -0.00001 -0.00064 0.00079 0.00014 -3.14150 D94 -0.00142 -0.00005 0.00037 -0.00224 -0.00188 -0.00330 D95 -0.00129 -0.00009 -0.00139 -0.00028 -0.00167 -0.00296 D96 3.13893 -0.00013 -0.00038 -0.00331 -0.00369 3.13524 D97 3.13890 0.00001 0.00048 -0.00065 -0.00017 3.13873 D98 -0.00132 0.00005 -0.00054 0.00240 0.00187 0.00055 D99 -0.00180 -0.00002 0.00057 -0.00148 -0.00091 -0.00271 D100 3.14117 0.00001 -0.00045 0.00157 0.00113 -3.14088 D101 -3.14088 0.00001 0.00064 -0.00061 0.00003 -3.14085 D102 0.00526 0.00000 0.00111 -0.00172 -0.00062 0.00464 D103 0.00154 -0.00000 -0.00025 0.00035 0.00010 0.00164 D104 -3.13550 -0.00001 0.00021 -0.00076 -0.00055 -3.13605 D105 -3.14158 -0.00002 -0.00079 0.00079 -0.00000 -3.14158 D106 0.00072 -0.00001 0.00015 -0.00058 -0.00043 0.00029 D107 -0.00080 -0.00000 0.00009 -0.00017 -0.00007 -0.00087 D108 3.14150 0.00000 0.00103 -0.00153 -0.00050 3.14100 D109 -0.00127 0.00000 0.00023 -0.00027 -0.00004 -0.00131 D110 -3.14042 -0.00000 0.00015 -0.00036 -0.00021 -3.14063 D111 3.13583 0.00002 -0.00023 0.00083 0.00060 3.13643 D112 -0.00332 0.00001 -0.00031 0.00074 0.00044 -0.00289 D113 -0.00020 0.00000 0.00009 -0.00010 -0.00001 -0.00021 D114 -3.14154 0.00001 0.00034 -0.00039 -0.00005 -3.14159 D115 3.14067 -0.00000 -0.00087 0.00129 0.00042 3.14109 D116 -0.00066 -0.00000 -0.00062 0.00100 0.00038 -0.00028 D117 0.00024 -0.00000 -0.00005 0.00000 -0.00004 0.00020 D118 -3.14006 -0.00001 -0.00034 0.00034 0.00000 -3.14006 D119 3.13941 0.00000 0.00004 0.00008 0.00012 3.13952 D120 -0.00089 0.00000 -0.00025 0.00041 0.00016 -0.00073 D121 0.00049 0.00000 -0.00011 0.00018 0.00007 0.00056 D122 3.14079 0.00000 0.00018 -0.00015 0.00003 3.14082 D123 -3.14136 -0.00000 -0.00036 0.00047 0.00011 -3.14125 D124 -0.00106 0.00000 -0.00007 0.00013 0.00006 -0.00099 Item Value Threshold Converged? Maximum Force 0.001632 0.000002 NO RMS Force 0.000347 0.000001 NO Maximum Displacement 0.252595 0.000006 NO RMS Displacement 0.044980 0.000004 NO Predicted change in Energy=-1.415708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765727 -1.453238 2.592213 2 9 0 -3.563035 -0.990340 1.732492 3 9 0 -6.952469 -0.998497 -1.505467 4 8 0 -0.807778 0.388034 -1.209221 5 7 0 -2.262676 1.997339 0.851116 6 7 0 1.602442 -1.019918 0.197175 7 7 0 -2.043421 2.791036 -0.233346 8 7 0 -3.944280 3.409237 0.836543 9 7 0 8.798059 0.602306 -1.722104 10 6 0 -1.522222 -0.146862 -0.115115 11 6 0 -0.840839 -1.500657 0.253238 12 6 0 -1.427195 0.835201 1.075097 13 6 0 -2.985977 -0.389838 -0.488092 14 6 0 -0.760400 -2.422630 -0.959128 15 6 0 0.519127 -1.305381 0.858931 16 6 0 -3.940636 -0.799598 0.442737 17 6 0 -3.440887 -0.191671 -1.794280 18 6 0 2.693356 -0.894644 1.030578 19 6 0 -5.274567 -1.011071 0.136399 20 6 0 -4.768676 -0.393005 -2.156183 21 6 0 -3.402397 2.372521 1.460197 22 6 0 2.422199 -1.092706 2.365437 23 6 0 -5.663991 -0.801172 -1.178749 24 6 0 4.002050 -0.575903 0.456848 25 6 0 -3.081418 3.617637 -0.188445 26 6 0 5.153436 -0.495394 1.257570 27 6 0 4.124300 -0.344127 -0.923243 28 6 0 6.384813 -0.192622 0.704982 29 6 0 5.350947 -0.041186 -1.488562 30 6 0 6.493747 0.037531 -0.677034 31 6 0 7.758167 0.347540 -1.251357 32 1 0 -1.479102 -1.961702 1.014656 33 1 0 -0.388591 1.161392 1.181166 34 1 0 -1.749363 0.376475 2.010653 35 1 0 -0.115794 -1.988476 -1.724892 36 1 0 -1.752014 -2.583672 -1.389447 37 1 0 -0.349779 -3.393155 -0.672579 38 1 0 -1.060384 1.325946 -1.282223 39 1 0 -2.719210 0.123754 -2.540024 40 1 0 -5.979417 -1.324182 0.896426 41 1 0 -5.109766 -0.238484 -3.173244 42 1 0 -3.778480 1.874955 2.343456 43 1 0 3.096832 -1.052377 3.208918 44 1 0 -3.206959 4.401320 -0.922442 45 1 0 5.088821 -0.674888 2.326017 46 1 0 3.237683 -0.406022 -1.544255 47 1 0 7.267265 -0.134057 1.333074 48 1 0 5.434349 0.136070 -2.555710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437519 0.000000 3 F 8.750332 4.687506 0.000000 4 O 4.507450 4.259699 6.306144 0.000000 5 N 4.910104 3.375498 6.043399 2.991918 0.000000 6 N 2.573726 5.388898 8.722725 3.125610 4.946777 7 N 5.821422 4.524660 6.330687 2.872901 1.361648 8 N 6.993583 4.506036 5.827721 4.811493 2.195783 9 N 9.346494 12.933190 15.833149 9.621906 11.441478 10 C 3.777692 2.879241 5.669739 1.411953 2.465658 11 C 2.837976 3.139899 6.379438 2.388940 3.822964 12 C 3.513901 2.885581 6.367920 2.408681 1.448710 13 C 4.969344 2.371623 4.139876 2.422739 2.831123 14 C 3.985074 4.141381 6.377174 2.822167 5.006989 15 C 1.756969 4.186455 7.842786 2.984223 4.318153 16 C 5.215108 1.357363 3.592519 3.735537 3.287123 17 C 6.207131 3.618137 3.614635 2.758916 3.630160 18 C 2.542929 6.296369 9.974179 4.349701 5.740908 19 C 6.535417 2.340360 2.347603 4.870358 4.316577 20 C 7.368919 4.114872 2.357754 4.146742 4.586679 21 C 5.769848 3.377690 5.723805 4.218533 1.345625 22 C 1.710354 6.019478 10.142838 5.040190 5.812881 23 C 7.482420 3.595153 1.343822 4.999794 4.849840 24 C 3.975335 7.683068 11.136909 5.180676 6.784085 25 C 6.945960 5.015517 6.166707 4.079431 2.091983 26 C 4.685161 8.743420 12.427406 6.511649 7.834388 27 C 4.986840 8.158777 11.111345 4.994320 7.030240 28 C 6.060109 10.032538 13.543212 7.465568 8.921678 29 C 6.298481 9.525501 12.340615 6.179980 8.221735 30 C 6.761700 10.392363 13.511490 7.329280 9.102254 31 C 8.179857 11.784010 14.774275 8.566145 10.371091 32 H 2.790426 2.408652 6.102174 3.304174 4.039150 33 H 3.187443 3.874404 7.414015 2.547106 2.078446 34 H 3.164133 2.288004 6.428527 3.354744 2.057964 35 H 4.438576 4.983297 6.911463 2.528351 5.208804 36 H 4.844638 3.945251 5.437919 3.123316 5.125090 37 H 3.958093 4.677916 7.072736 3.846445 5.919310 38 H 5.105860 4.551588 6.337944 0.974073 2.539175 39 H 6.400902 4.495291 4.500026 2.344025 3.901099 40 H 6.956243 2.578635 2.611895 5.840486 4.984848 41 H 8.320910 5.198453 2.598971 4.770431 5.412975 42 H 5.638135 2.937620 5.757182 4.863899 2.130662 43 H 2.444394 6.821840 11.100305 6.069655 6.601842 44 H 7.900055 6.020421 6.597483 4.684525 3.133098 45 H 4.400663 8.677925 12.640318 6.956837 7.959939 46 H 4.931287 7.571543 10.207435 4.136246 6.462809 47 H 6.752456 10.871437 14.526025 8.481872 9.777264 48 H 7.129029 10.030473 12.482928 6.390670 8.620613 6 7 8 9 10 6 N 0.000000 7 N 5.291600 0.000000 8 N 7.126873 2.267179 0.000000 9 N 7.621821 11.159957 13.296343 0.000000 10 C 3.259336 2.986113 4.406570 10.471478 0.000000 11 C 2.490757 4.483480 5.837692 10.061450 1.559720 12 C 3.659359 2.432499 3.608087 10.603508 1.545989 13 C 4.681899 3.327351 4.135937 11.889938 1.529944 14 C 2.981218 5.418045 6.882747 10.054676 2.543983 15 C 1.301146 4.953822 6.492313 8.879286 2.541267 16 C 5.552887 4.116936 4.227220 12.997162 2.566319 17 C 5.485167 3.644992 4.487892 12.264885 2.550075 18 C 1.378531 6.133416 7.913233 6.861888 4.432029 19 C 6.877282 5.003302 4.668939 14.286210 3.858784 20 C 6.820737 4.611120 4.908471 13.610120 3.842657 21 C 6.176752 2.211347 1.325655 12.732314 3.516242 22 C 2.319193 6.463658 7.945883 7.760969 4.754599 23 C 7.398787 5.187125 4.974570 14.540146 4.325932 24 C 2.454119 6.954162 8.897734 5.397936 5.570349 25 C 6.602587 1.327676 1.355936 12.351773 4.075282 26 C 3.742876 8.050976 9.909180 4.833909 6.824232 27 C 2.841091 6.953128 9.071195 4.835074 5.707468 28 C 4.879894 8.989873 10.939875 3.513746 7.949582 29 C 4.225035 8.017090 10.183947 3.514428 7.009848 30 C 5.080090 8.981197 11.073018 2.592488 8.037755 31 C 6.470019 10.152741 12.275202 1.169565 9.362750 32 H 3.324326 4.946158 5.912344 10.940020 2.138197 33 H 3.112966 2.719384 4.220723 9.650704 2.162635 34 H 4.058720 3.309397 3.923499 11.190737 2.200992 35 H 2.754048 5.365090 7.096024 9.282722 2.821518 36 H 4.026794 5.505358 6.758404 11.025659 2.759487 37 H 3.193727 6.426940 7.840307 10.037338 3.496256 38 H 3.844781 2.052558 4.140789 9.894749 1.935097 39 H 5.241843 3.590522 4.867895 11.556188 2.717756 40 H 7.620112 5.805468 5.152730 15.130824 4.719734 41 H 7.551430 5.217611 5.544603 14.008581 4.714979 42 H 6.476197 3.238756 2.156919 13.278469 3.901669 43 H 3.362269 7.283077 8.666685 7.717315 5.762361 44 H 7.333055 2.102781 2.149860 12.617148 4.916917 45 H 4.099494 8.332577 10.024745 5.637105 7.067094 46 H 2.466467 6.311080 8.473783 5.653860 4.976575 47 H 5.845104 9.884266 11.768611 3.495665 8.908001 48 H 4.857798 8.267966 10.496651 3.496687 7.377698 11 12 13 14 15 11 C 0.000000 12 C 2.544699 0.000000 13 C 2.526877 2.524695 0.000000 14 C 1.525234 3.898224 3.050788 0.000000 15 C 1.501500 2.901204 3.865028 2.488127 0.000000 16 C 3.183731 3.064283 1.394891 3.835800 4.507607 17 C 3.558937 3.652773 1.397262 3.586038 4.895058 18 C 3.669065 4.469148 5.900510 4.268736 2.219333 19 C 4.462207 4.369456 2.452257 4.854933 5.845986 20 C 4.739210 4.807822 2.441424 4.649579 6.155014 21 C 4.797899 2.532406 3.405858 5.985546 5.409883 22 C 3.908352 4.494400 6.155080 4.790654 2.436488 23 C 5.079632 5.070303 2.796061 5.169387 6.529725 24 C 4.934592 5.643593 7.054081 5.300597 3.581140 25 C 5.604660 3.474902 4.019795 6.516587 6.188459 26 C 6.160403 6.716285 8.325174 6.603139 4.721421 27 C 5.232042 6.016915 7.123727 5.308649 4.134904 28 C 7.356974 7.888021 9.448493 7.667873 5.972287 29 C 6.595615 7.299563 8.403975 6.580285 5.518642 30 C 7.551661 8.151538 9.491234 7.665157 6.313374 31 C 8.923146 9.487944 10.796432 8.962435 7.719402 32 H 1.095309 2.798037 2.645691 2.150538 2.109011 33 H 2.855185 1.093778 3.455308 4.190980 2.648161 34 H 2.727187 1.090636 2.891397 4.199123 3.049779 35 H 2.162558 4.187226 3.510451 1.091055 2.746978 36 H 2.168312 4.227076 2.673576 1.092889 3.441992 37 H 2.163290 4.700445 4.000435 1.092080 2.731176 38 H 3.224210 2.435640 2.698605 3.774414 3.742096 39 H 3.737553 3.904428 2.131986 3.580536 4.907357 40 H 5.181681 5.041585 3.427911 5.646929 6.498679 41 H 5.617616 5.723857 3.426869 5.346942 7.005794 42 H 4.938978 2.866769 3.711471 6.203636 5.548673 43 H 4.943910 5.346303 7.148945 5.841956 3.497286 44 H 6.466380 4.458130 4.815879 7.249365 7.044391 45 H 6.335548 6.804677 8.555865 6.932544 4.840657 46 H 4.589504 5.492060 6.312661 4.515944 3.738275 47 H 8.293068 8.752122 10.416863 8.656510 6.865433 48 H 7.067322 7.794378 8.686398 6.889916 6.156051 16 17 18 19 20 16 C 0.000000 17 C 2.371406 0.000000 18 C 6.660664 6.789914 0.000000 19 C 1.384895 2.785914 8.018784 0.000000 20 C 2.757780 1.390874 8.129514 2.427728 0.000000 21 C 3.374502 4.143451 6.929440 4.087317 4.753216 22 C 6.653447 7.245059 1.376446 8.013455 8.523104 23 C 2.366256 2.385908 8.644947 1.387560 1.386927 24 C 7.945848 7.785405 1.464049 9.292345 9.153524 25 C 4.544074 4.149548 7.429314 5.132286 4.775362 26 C 9.135570 9.125154 2.502582 10.500771 10.493450 27 C 8.192469 7.616692 2.483563 9.481896 8.978170 28 C 10.346598 10.138575 3.771697 11.701892 11.516368 29 C 9.520432 8.798435 3.759953 10.792716 10.147722 30 C 10.527632 9.999887 4.269410 11.842907 11.367296 31 C 11.876358 11.225165 5.692325 13.176640 12.581292 32 H 2.781497 3.856389 4.306771 4.010060 4.830768 33 H 4.124050 4.472200 3.707877 5.448293 5.721817 34 H 2.939930 4.202566 4.723774 4.226721 5.202968 35 H 4.554280 3.780155 4.084165 5.570697 4.937697 36 H 3.365989 2.955986 5.335790 4.148452 3.806199 37 H 4.567792 4.589408 4.289985 5.530126 5.543340 38 H 3.973572 2.869174 4.936662 5.023293 4.179716 39 H 3.352808 1.084641 6.563703 3.870519 2.148182 40 H 2.153520 3.868671 8.684439 1.082817 3.413416 41 H 3.841488 2.165384 8.887710 3.402615 1.083805 42 H 3.285158 4.637431 7.160935 3.929188 5.135259 43 H 7.565819 8.277354 2.220999 8.917533 9.543861 44 H 5.426927 4.680853 8.165490 5.889832 5.191014 45 H 9.224608 9.485055 2.732161 10.597511 10.832350 46 H 7.458640 6.686686 2.676716 8.697648 8.029720 47 H 11.262890 11.155635 4.646573 12.629280 12.534186 48 H 9.887189 8.913866 4.629997 11.101543 10.224541 21 22 23 24 25 21 C 0.000000 22 C 6.837629 0.000000 23 C 4.706503 8.833612 0.000000 24 C 8.032792 2.530953 9.806032 0.000000 25 C 2.090780 7.681109 5.213085 8.256979 0.000000 26 C 9.025978 3.007293 11.092604 1.404751 9.317768 27 C 8.349379 3.777954 9.802285 1.404749 8.255778 28 C 10.145924 4.389712 12.210342 2.426115 10.243330 29 C 9.546842 4.953441 11.045470 2.426947 9.283430 30 C 10.390072 5.206877 12.196956 2.805449 10.234240 31 C 11.662386 6.605155 13.471419 4.228372 11.371892 32 H 4.762673 4.218994 4.865300 5.681076 5.928228 33 H 3.260018 3.792623 6.103335 4.777086 3.893622 34 H 2.649476 4.436923 5.184925 6.033248 4.137093 35 H 6.321776 4.896386 5.700040 4.869496 6.525649 36 H 5.950469 5.809146 4.304098 6.367825 6.454917 37 H 6.863689 4.712268 5.934259 5.305745 7.539724 38 H 3.755158 5.593182 5.072330 5.680637 3.245424 39 H 4.639555 7.209535 3.373469 7.392300 4.227095 40 H 4.541419 8.532216 2.163189 10.019123 5.830687 41 H 5.585807 9.388140 2.145179 9.814103 5.281373 42 H 1.081276 6.874293 4.808610 8.372732 3.151723 43 H 7.551684 1.080841 9.801364 2.936041 8.457061 44 H 3.135472 8.525366 5.759220 8.868201 1.081050 45 H 9.062953 2.699444 11.310273 2.164407 9.565620 46 H 7.799852 4.052436 8.917933 2.148844 7.613087 47 H 10.960874 5.045736 13.189832 3.409491 11.112401 48 H 9.960788 5.899206 11.222637 3.410850 9.499660 26 27 28 29 30 26 C 0.000000 27 C 2.416185 0.000000 28 C 1.383226 2.789981 0.000000 29 C 2.790441 1.384205 2.429702 0.000000 30 C 2.413117 2.412584 1.405278 1.403840 0.000000 31 C 3.713472 3.713631 2.450539 2.449915 1.422923 32 H 6.797031 6.145740 8.066394 7.523567 8.391965 33 H 5.784880 5.202048 6.923807 6.443286 7.216824 34 H 6.998280 6.605069 8.257934 7.926750 8.676832 35 H 6.236117 4.617891 7.168491 5.808016 6.992048 36 H 7.684584 6.305868 8.735657 7.544940 8.681637 37 H 6.512132 5.420035 7.582600 6.663318 7.655291 38 H 6.955530 5.458842 7.854043 6.558719 7.687078 39 H 8.762626 7.047447 9.670232 8.140037 9.399827 40 H 11.169500 10.312943 12.417377 11.649524 12.645547 41 H 11.181746 9.504822 12.131286 10.597339 11.872185 42 H 9.304667 8.834567 10.500095 10.084761 10.863616 43 H 2.889224 4.316488 4.221338 5.307530 5.275184 44 H 9.931086 8.733076 10.758945 9.658887 10.639858 45 H 1.085344 3.405495 2.130711 3.875733 3.391117 46 H 3.395337 1.084239 3.874149 2.145249 3.398641 47 H 2.145819 3.874703 1.084735 3.412115 2.160626 48 H 3.875405 2.147502 3.412263 1.084979 2.159041 31 32 33 34 35 31 C 0.000000 32 H 9.787470 0.000000 33 H 8.541030 3.312198 0.000000 34 H 10.051601 2.555801 1.776470 0.000000 35 H 8.226814 3.060139 4.294328 4.713368 0.000000 36 H 9.952619 2.498207 4.742623 4.508121 1.773133 37 H 8.947993 2.484188 4.917496 4.834116 1.770659 38 H 8.872715 4.032321 2.558647 3.495601 3.474708 39 H 10.558701 4.303806 4.511733 4.659735 3.450178 40 H 14.004601 4.546783 6.125070 4.693302 6.457141 41 H 13.023854 5.804284 6.573434 6.208323 5.486343 42 H 12.179898 4.666131 3.653962 2.544310 6.700211 43 H 6.601657 5.155660 4.600078 5.192597 5.961520 44 H 11.695097 6.872109 4.781788 5.189124 7.143439 45 H 4.579124 6.820057 5.889367 6.925719 6.724834 46 H 4.592213 5.587149 4.799434 6.174164 3.712492 47 H 2.674360 8.940952 7.766169 9.056453 8.203632 48 H 2.673236 8.058782 6.994437 8.515585 6.000670 36 37 38 39 40 36 H 0.000000 37 H 1.770713 0.000000 38 H 3.971771 4.811085 0.000000 39 H 3.096684 4.633595 2.403961 0.000000 40 H 4.968145 6.199617 5.997214 4.953247 0.000000 41 H 4.467252 6.233999 4.735071 2.499389 4.300843 42 H 6.157961 6.971760 4.564538 5.295011 4.143971 43 H 6.855737 5.694242 6.565761 8.261959 9.370154 44 H 7.150179 8.305404 3.767645 4.599135 6.616356 45 H 8.015307 6.779301 7.405097 9.234800 11.179052 46 H 5.446394 4.748965 4.641310 6.062738 9.578877 47 H 9.734481 8.524302 8.849922 10.714337 13.307202 48 H 7.771807 7.032620 6.724517 8.153583 12.013477 41 42 43 44 45 41 H 0.000000 42 H 6.055818 0.000000 43 H 10.427975 7.522514 0.000000 44 H 5.496778 4.168362 9.303157 0.000000 45 H 11.594977 9.226648 2.211342 10.253796 0.000000 46 H 8.506562 8.339287 4.798986 8.064156 4.298604 47 H 13.172270 11.272332 4.664184 11.634705 2.454394 48 H 10.568822 10.578363 6.333035 9.774053 4.960676 46 47 48 46 H 0.000000 47 H 4.958882 0.000000 48 H 2.478355 4.307574 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2942396 0.0605193 0.0593241 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.4829975745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= -0.003810 0.007722 0.005203 Rot= 1.000000 -0.000337 -0.000088 0.000493 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3180 636. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 1465 486. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28823664 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000318808 -0.000000981 -0.000116580 2 9 -0.000157532 -0.000596081 0.000063388 3 9 -0.000004590 -0.000053374 0.000020188 4 8 -0.000055250 0.000092220 0.000171618 5 7 0.000369094 0.000889317 -0.000523243 6 7 0.000342871 0.000091844 0.000105882 7 7 0.001000029 -0.001024751 -0.000521261 8 7 -0.000728827 0.000186560 0.000425132 9 7 -0.000333972 -0.000085686 0.000081209 10 6 -0.000243021 -0.000153498 0.000354725 11 6 0.000016654 0.000605599 -0.000742041 12 6 0.000377558 0.000230200 -0.000044344 13 6 0.000016500 0.000217886 -0.000548927 14 6 0.000095666 0.000228632 0.000075250 15 6 0.000337248 0.000029150 0.000326923 16 6 0.000045149 -0.000029334 -0.000147385 17 6 0.000402568 -0.000324516 0.000462025 18 6 -0.000233259 0.000039278 -0.000485271 19 6 -0.000170339 0.000000002 -0.000209797 20 6 -0.000215693 -0.000078393 0.000148479 21 6 -0.000013229 0.001134677 -0.000947623 22 6 -0.000104926 -0.000092641 0.000103571 23 6 0.000074201 0.000117862 -0.000028437 24 6 -0.000019057 0.000015364 -0.000348070 25 6 -0.000067675 -0.001291670 0.001567162 26 6 -0.000254580 0.000077853 -0.000417201 27 6 -0.000317257 -0.000228876 0.000739638 28 6 -0.000212686 0.000026808 -0.000513981 29 6 0.000292419 -0.000025147 0.000509992 30 6 -0.000011915 -0.000033614 0.000090793 31 6 0.000824172 0.000215453 -0.000188608 32 1 -0.000439174 -0.000119466 0.000333470 33 1 0.000078013 -0.000034310 -0.000129461 34 1 0.000188669 0.000182752 -0.000069249 35 1 -0.000016367 0.000052148 0.000049523 36 1 -0.000088111 0.000025608 0.000006424 37 1 0.000082289 -0.000049652 -0.000015325 38 1 -0.000284121 -0.000322858 0.000191714 39 1 0.000189790 0.000069996 -0.000002022 40 1 0.000007735 0.000023418 -0.000054070 41 1 0.000012812 0.000011043 0.000101131 42 1 -0.000229052 0.000037853 -0.000055024 43 1 -0.000075978 0.000005458 -0.000047875 44 1 -0.000037926 -0.000060538 0.000130219 45 1 -0.000046581 -0.000016048 0.000113676 46 1 -0.000279400 -0.000035677 0.000043657 47 1 0.000099792 0.000037920 -0.000137960 48 1 0.000106101 0.000012212 0.000077963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567162 RMS 0.000351471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001363233 RMS 0.000328792 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= -5.86D-05 DEPred=-1.42D-04 R= 4.14D-01 Trust test= 4.14D-01 RLast= 1.50D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00241 0.00261 0.00437 0.00698 0.00754 Eigenvalues --- 0.01056 0.01195 0.01261 0.01438 0.01599 Eigenvalues --- 0.01673 0.01709 0.01758 0.01765 0.01801 Eigenvalues --- 0.01952 0.02044 0.02046 0.02121 0.02128 Eigenvalues --- 0.02148 0.02165 0.02171 0.02173 0.02186 Eigenvalues --- 0.02208 0.02212 0.02215 0.02229 0.02235 Eigenvalues --- 0.02257 0.02260 0.02271 0.02333 0.02415 Eigenvalues --- 0.02465 0.02521 0.02551 0.03829 0.04586 Eigenvalues --- 0.04870 0.05278 0.05373 0.05643 0.05679 Eigenvalues --- 0.05829 0.06443 0.07045 0.09229 0.12558 Eigenvalues --- 0.13953 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16153 0.16876 Eigenvalues --- 0.16938 0.18268 0.19520 0.21526 0.22033 Eigenvalues --- 0.22274 0.22558 0.23305 0.23628 0.23853 Eigenvalues --- 0.23897 0.24452 0.24648 0.24747 0.24846 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26247 0.26826 0.28424 0.28719 0.29469 Eigenvalues --- 0.29792 0.30747 0.32465 0.33151 0.34231 Eigenvalues --- 0.34321 0.34449 0.34554 0.34717 0.34890 Eigenvalues --- 0.35202 0.35356 0.35378 0.35418 0.35474 Eigenvalues --- 0.35567 0.35666 0.35760 0.35896 0.35930 Eigenvalues --- 0.36504 0.38510 0.41405 0.41608 0.42223 Eigenvalues --- 0.42597 0.43009 0.43858 0.45020 0.45454 Eigenvalues --- 0.46676 0.46715 0.46881 0.47078 0.47282 Eigenvalues --- 0.47586 0.47989 0.48395 0.49228 0.50966 Eigenvalues --- 0.51998 0.52642 0.54585 0.55324 0.58691 Eigenvalues --- 0.60816 0.63986 1.21993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.23677590D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.46991 0.35996 0.17013 Iteration 1 RMS(Cart)= 0.02089014 RMS(Int)= 0.00010056 Iteration 2 RMS(Cart)= 0.00018043 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32019 -0.00028 0.00150 -0.00232 -0.00082 3.31937 R2 3.23210 0.00012 0.00145 -0.00156 -0.00011 3.23199 R3 2.56505 0.00010 0.00132 -0.00154 -0.00022 2.56482 R4 2.53946 0.00001 -0.00187 0.00229 0.00042 2.53988 R5 2.66820 -0.00054 -0.00174 0.00135 -0.00038 2.66782 R6 1.84073 -0.00025 -0.00010 -0.00004 -0.00014 1.84059 R7 2.57314 -0.00116 -0.00054 -0.00054 -0.00108 2.57206 R8 2.73767 -0.00028 -0.00106 0.00112 0.00006 2.73773 R9 2.54286 0.00050 0.00120 -0.00087 0.00033 2.54319 R10 2.45881 -0.00019 -0.00152 0.00167 0.00016 2.45897 R11 2.60505 -0.00069 -0.00099 0.00041 -0.00059 2.60446 R12 2.50894 0.00031 0.00038 -0.00012 0.00026 2.50920 R13 2.50513 -0.00105 -0.00181 0.00116 -0.00065 2.50448 R14 2.56235 -0.00030 -0.00076 0.00046 -0.00029 2.56205 R15 2.21016 -0.00035 -0.00044 0.00038 -0.00006 2.21010 R16 2.94744 -0.00100 0.00011 -0.00218 -0.00207 2.94538 R17 2.92150 0.00007 0.00027 -0.00054 -0.00027 2.92123 R18 2.89118 -0.00004 -0.00025 0.00030 0.00005 2.89123 R19 2.88227 -0.00025 -0.00029 -0.00003 -0.00032 2.88196 R20 2.83742 -0.00021 -0.00044 0.00010 -0.00034 2.83708 R21 2.06983 0.00054 0.00108 -0.00068 0.00039 2.07023 R22 2.06694 0.00005 0.00025 -0.00021 0.00004 2.06698 R23 2.06100 -0.00019 0.00013 -0.00023 -0.00010 2.06091 R24 2.63596 0.00034 -0.00045 0.00095 0.00050 2.63646 R25 2.64044 -0.00061 -0.00045 -0.00008 -0.00054 2.63991 R26 2.06180 -0.00003 -0.00030 0.00039 0.00009 2.06189 R27 2.06526 0.00007 0.00020 -0.00017 0.00003 2.06529 R28 2.06373 0.00007 0.00010 -0.00001 0.00009 2.06383 R29 2.61707 0.00018 -0.00011 0.00035 0.00023 2.61730 R30 2.62837 0.00011 -0.00026 0.00044 0.00018 2.62855 R31 2.04967 0.00015 0.00024 -0.00014 0.00010 2.04978 R32 2.60111 0.00025 0.00002 0.00027 0.00030 2.60140 R33 2.76665 -0.00016 0.00003 -0.00030 -0.00027 2.76638 R34 2.62211 -0.00025 0.00024 -0.00060 -0.00035 2.62175 R35 2.04623 -0.00005 -0.00000 -0.00007 -0.00008 2.04615 R36 2.62091 -0.00027 0.00011 -0.00047 -0.00036 2.62055 R37 2.04809 -0.00010 0.00001 -0.00016 -0.00016 2.04793 R38 2.04332 0.00001 0.00032 -0.00038 -0.00007 2.04325 R39 2.04249 -0.00008 0.00001 -0.00015 -0.00013 2.04236 R40 2.65460 -0.00026 -0.00082 0.00067 -0.00014 2.65445 R41 2.65459 -0.00083 -0.00065 -0.00028 -0.00092 2.65367 R42 2.04289 -0.00013 0.00000 -0.00024 -0.00024 2.04265 R43 2.61392 0.00030 0.00013 0.00021 0.00034 2.61425 R44 2.05100 0.00012 0.00055 -0.00049 0.00006 2.05106 R45 2.61577 0.00044 0.00019 0.00029 0.00048 2.61625 R46 2.04891 0.00021 0.00026 0.00002 0.00027 2.04919 R47 2.65559 -0.00050 -0.00061 0.00012 -0.00049 2.65510 R48 2.04985 0.00000 0.00023 -0.00028 -0.00005 2.04980 R49 2.65287 -0.00024 -0.00048 0.00029 -0.00019 2.65268 R50 2.05031 -0.00007 0.00020 -0.00035 -0.00016 2.05016 R51 2.68894 0.00051 0.00102 -0.00057 0.00046 2.68939 A1 1.55819 -0.00030 -0.00099 0.00066 -0.00033 1.55785 A2 1.86672 -0.00065 -0.00002 -0.00190 -0.00192 1.86480 A3 2.09193 -0.00088 -0.00103 -0.00030 -0.00133 2.09060 A4 1.91172 0.00036 -0.00032 0.00082 0.00050 1.91222 A5 2.26809 0.00051 0.00111 -0.00068 0.00043 2.26852 A6 1.95124 -0.00003 0.00102 -0.00149 -0.00047 1.95078 A7 1.78246 -0.00113 -0.00078 -0.00162 -0.00240 1.78005 A8 1.78820 -0.00112 -0.00048 -0.00255 -0.00303 1.78518 A9 1.86583 0.00041 0.00085 -0.00267 -0.00182 1.86401 A10 1.90161 -0.00069 -0.00097 -0.00169 -0.00266 1.89895 A11 1.93410 -0.00034 -0.00117 0.00034 -0.00082 1.93328 A12 1.92058 -0.00005 0.00060 0.00021 0.00080 1.92138 A13 1.91526 -0.00054 -0.00237 0.00349 0.00112 1.91638 A14 1.92557 0.00118 0.00299 0.00020 0.00319 1.92875 A15 1.93905 -0.00000 -0.00130 0.00109 -0.00020 1.93885 A16 1.95850 -0.00014 -0.00044 -0.00076 -0.00119 1.95731 A17 1.84934 -0.00002 -0.00036 0.00078 0.00042 1.84976 A18 1.92996 0.00003 -0.00042 0.00012 -0.00030 1.92966 A19 1.90589 0.00006 0.00184 -0.00099 0.00084 1.90673 A20 1.87771 0.00008 0.00084 -0.00028 0.00055 1.87826 A21 1.93382 -0.00043 0.00037 -0.00138 -0.00101 1.93281 A22 1.90009 0.00002 -0.00010 -0.00077 -0.00087 1.89922 A23 1.87514 0.00026 0.00126 -0.00004 0.00122 1.87636 A24 1.89913 -0.00016 -0.00256 0.00145 -0.00112 1.89801 A25 1.95526 0.00038 0.00109 0.00044 0.00153 1.95679 A26 1.89942 -0.00007 -0.00004 0.00026 0.00023 1.89965 A27 2.13976 0.00120 0.00181 -0.00030 0.00152 2.14128 A28 2.11397 -0.00111 -0.00173 0.00043 -0.00130 2.11268 A29 2.02936 -0.00009 -0.00003 -0.00015 -0.00018 2.02918 A30 1.92678 -0.00010 -0.00249 0.00270 0.00021 1.92699 A31 1.93285 -0.00007 0.00006 -0.00024 -0.00017 1.93268 A32 1.92673 0.00006 0.00062 -0.00047 0.00015 1.92688 A33 1.89478 0.00006 0.00071 -0.00083 -0.00012 1.89466 A34 1.89193 0.00001 0.00046 -0.00063 -0.00017 1.89176 A35 1.88969 0.00003 0.00070 -0.00061 0.00009 1.88978 A36 1.98596 0.00033 0.00008 0.00059 0.00067 1.98664 A37 2.11079 0.00004 0.00061 -0.00076 -0.00015 2.11065 A38 2.18643 -0.00037 -0.00071 0.00018 -0.00053 2.18590 A39 2.07712 0.00047 0.00020 0.00062 0.00082 2.07794 A40 2.04505 -0.00033 -0.00014 -0.00048 -0.00062 2.04443 A41 2.16091 -0.00013 -0.00003 -0.00014 -0.00017 2.16075 A42 2.13355 0.00014 -0.00005 0.00028 0.00023 2.13378 A43 2.05709 -0.00021 -0.00225 0.00241 0.00017 2.05726 A44 2.09252 0.00007 0.00230 -0.00270 -0.00039 2.09213 A45 2.00129 -0.00004 -0.00046 0.00048 0.00002 2.00131 A46 2.08318 -0.00053 -0.00141 0.00052 -0.00088 2.08230 A47 2.19871 0.00057 0.00186 -0.00100 0.00086 2.19958 A48 2.04528 0.00009 0.00055 -0.00045 0.00011 2.04539 A49 2.11283 -0.00001 0.00024 -0.00030 -0.00005 2.11278 A50 2.12506 -0.00007 -0.00080 0.00074 -0.00005 2.12501 A51 2.06631 0.00007 0.00067 -0.00069 -0.00001 2.06630 A52 2.12231 -0.00002 0.00055 -0.00068 -0.00013 2.12218 A53 2.09456 -0.00005 -0.00122 0.00137 0.00014 2.09471 A54 1.92978 0.00053 0.00059 0.00091 0.00150 1.93128 A55 2.13653 -0.00006 -0.00040 0.00047 0.00008 2.13661 A56 2.21679 -0.00047 -0.00016 -0.00143 -0.00159 2.21520 A57 1.92806 0.00004 0.00035 -0.00024 0.00011 1.92816 A58 2.10471 -0.00004 0.00050 -0.00081 -0.00031 2.10440 A59 2.25040 0.00001 -0.00085 0.00106 0.00020 2.25060 A60 2.06840 -0.00001 0.00043 -0.00053 -0.00010 2.06830 A61 2.08383 0.00009 0.00069 -0.00062 0.00007 2.08390 A62 2.13095 -0.00008 -0.00111 0.00114 0.00003 2.13098 A63 2.11972 0.00058 0.00129 -0.00020 0.00109 2.12080 A64 2.09291 -0.00044 -0.00129 0.00059 -0.00070 2.09221 A65 2.07056 -0.00015 0.00000 -0.00039 -0.00039 2.07017 A66 2.01240 0.00136 0.00099 0.00239 0.00338 2.01578 A67 2.11667 -0.00061 -0.00026 -0.00120 -0.00147 2.11520 A68 2.15408 -0.00075 -0.00073 -0.00117 -0.00190 2.15217 A69 2.11121 0.00011 0.00009 0.00014 0.00023 2.11143 A70 2.09770 -0.00009 -0.00072 0.00063 -0.00010 2.09760 A71 2.07427 -0.00002 0.00064 -0.00076 -0.00013 2.07414 A72 2.11118 -0.00001 -0.00073 0.00083 0.00009 2.11128 A73 2.07388 -0.00019 -0.00157 0.00124 -0.00033 2.07355 A74 2.09812 0.00021 0.00231 -0.00207 0.00023 2.09836 A75 2.09178 0.00020 0.00071 -0.00038 0.00033 2.09211 A76 2.09984 0.00008 0.00091 -0.00072 0.00019 2.10004 A77 2.09156 -0.00028 -0.00162 0.00110 -0.00052 2.09103 A78 2.09160 0.00033 0.00144 -0.00093 0.00050 2.09210 A79 2.10084 -0.00005 0.00024 -0.00029 -0.00005 2.10079 A80 2.09075 -0.00028 -0.00168 0.00122 -0.00045 2.09030 A81 2.09004 -0.00048 -0.00150 0.00074 -0.00077 2.08927 A82 2.09613 0.00018 0.00038 -0.00003 0.00035 2.09649 A83 2.09701 0.00030 0.00112 -0.00070 0.00042 2.09743 A84 3.14035 0.00015 0.00097 0.00190 0.00288 3.14323 A85 3.14154 0.00003 0.00041 -0.00002 0.00040 3.14194 D1 0.00726 0.00000 -0.00029 0.00045 0.00016 0.00742 D2 -3.13372 0.00006 0.00321 -0.00183 0.00138 -3.13234 D3 -0.00677 -0.00000 0.00026 -0.00056 -0.00031 -0.00708 D4 3.14136 -0.00001 0.00057 -0.00123 -0.00066 3.14069 D5 -2.87118 -0.00024 0.00309 -0.00406 -0.00096 -2.87214 D6 -0.79622 -0.00043 0.00376 -0.00621 -0.00245 -0.79867 D7 1.32553 0.00036 0.00610 -0.00684 -0.00075 1.32479 D8 3.00931 0.00005 -0.00135 0.00161 0.00025 3.00956 D9 0.01404 0.00007 0.00006 0.00265 0.00271 0.01675 D10 -1.04091 0.00039 0.00164 0.00606 0.00770 -1.03322 D11 1.04696 -0.00005 -0.00135 0.00651 0.00516 1.05213 D12 3.10121 0.00002 -0.00076 0.00639 0.00564 3.10685 D13 1.92046 0.00031 -0.00030 0.00492 0.00462 1.92508 D14 -2.27485 -0.00013 -0.00329 0.00538 0.00209 -2.27276 D15 -0.22060 -0.00007 -0.00269 0.00526 0.00256 -0.21804 D16 -0.02101 -0.00008 0.00018 -0.00289 -0.00272 -0.02373 D17 3.13416 -0.00015 -0.00310 0.00110 -0.00199 3.13217 D18 -2.99690 0.00010 0.00203 -0.00177 0.00026 -2.99664 D19 0.15827 0.00003 -0.00124 0.00223 0.00099 0.15926 D20 -0.00553 -0.00000 0.00022 -0.00018 0.00004 -0.00549 D21 3.13543 -0.00006 -0.00344 0.00221 -0.00124 3.13419 D22 0.00013 0.00000 -0.00002 -0.00027 -0.00029 -0.00016 D23 3.14029 0.00001 0.00031 0.00001 0.00032 3.14060 D24 -0.00303 -0.00007 -0.00031 -0.00168 -0.00199 -0.00502 D25 3.12953 -0.00003 -0.00053 -0.00026 -0.00079 3.12873 D26 0.01766 0.00002 -0.00034 0.00168 0.00134 0.01900 D27 -3.13829 0.00010 0.00311 -0.00252 0.00059 -3.13770 D28 -0.00898 0.00003 0.00041 0.00006 0.00048 -0.00851 D29 -3.14132 -0.00001 0.00064 -0.00139 -0.00076 3.14111 D30 -0.95129 0.00001 0.00151 0.00821 0.00972 -0.94157 D31 1.21937 -0.00006 -0.00034 0.00862 0.00828 1.22765 D32 -3.01929 -0.00005 0.00022 0.00835 0.00857 -3.01072 D33 -3.01390 0.00062 0.00185 0.01165 0.01351 -3.00039 D34 -0.84323 0.00055 0.00001 0.01206 0.01207 -0.83116 D35 1.20129 0.00057 0.00056 0.01179 0.01235 1.21364 D36 1.14729 -0.00046 -0.00072 0.00900 0.00828 1.15557 D37 -2.96523 -0.00053 -0.00256 0.00941 0.00685 -2.95839 D38 -0.92071 -0.00051 -0.00201 0.00914 0.00713 -0.91358 D39 1.28739 -0.00038 -0.01129 -0.00041 -0.01170 1.27569 D40 -0.80106 -0.00004 -0.00978 0.00046 -0.00931 -0.81038 D41 -2.90198 -0.00009 -0.00870 -0.00111 -0.00982 -2.91180 D42 -2.95539 -0.00031 -0.01049 -0.00449 -0.01499 -2.97038 D43 1.23934 0.00002 -0.00898 -0.00362 -0.01260 1.22674 D44 -0.86158 -0.00002 -0.00791 -0.00520 -0.01310 -0.87468 D45 -0.83955 -0.00026 -0.01111 0.00013 -0.01097 -0.85052 D46 -2.92800 0.00008 -0.00959 0.00101 -0.00859 -2.93659 D47 1.25427 0.00003 -0.00852 -0.00057 -0.00909 1.24518 D48 -3.03772 -0.00034 -0.01874 -0.00542 -0.02416 -3.06188 D49 0.08875 -0.00013 -0.01301 -0.00761 -0.02063 0.06813 D50 1.18891 -0.00031 -0.01761 -0.00451 -0.02212 1.16679 D51 -1.96781 -0.00010 -0.01188 -0.00670 -0.01858 -1.98639 D52 -0.93010 -0.00065 -0.01874 -0.00718 -0.02593 -0.95603 D53 2.19637 -0.00045 -0.01301 -0.00938 -0.02239 2.17398 D54 1.12316 -0.00008 0.00103 -0.00515 -0.00413 1.11904 D55 -0.97587 -0.00005 0.00173 -0.00573 -0.00400 -0.97987 D56 -3.06850 -0.00009 0.00040 -0.00451 -0.00410 -3.07261 D57 -1.06357 0.00008 0.00284 -0.00505 -0.00221 -1.06578 D58 3.12058 0.00012 0.00355 -0.00563 -0.00208 3.11850 D59 1.02794 0.00007 0.00222 -0.00441 -0.00219 1.02576 D60 -3.12644 -0.00007 0.00094 -0.00417 -0.00322 -3.12967 D61 1.05771 -0.00004 0.00165 -0.00474 -0.00310 1.05461 D62 -1.03493 -0.00008 0.00032 -0.00352 -0.00320 -1.03813 D63 1.79038 -0.00005 0.00093 -0.00367 -0.00273 1.78765 D64 -1.35053 0.00001 0.00484 -0.00622 -0.00137 -1.35190 D65 -2.31711 -0.00013 -0.00139 -0.00271 -0.00411 -2.32121 D66 0.82517 -0.00007 0.00252 -0.00526 -0.00274 0.82243 D67 -0.23711 0.00001 0.00110 -0.00402 -0.00292 -0.24003 D68 2.90517 0.00007 0.00501 -0.00657 -0.00156 2.90361 D69 0.00164 -0.00023 -0.00070 -0.00148 -0.00218 -0.00055 D70 3.12736 0.00004 0.00259 -0.00170 0.00089 3.12824 D71 -3.12552 -0.00042 -0.00616 0.00061 -0.00555 -3.13107 D72 0.00020 -0.00015 -0.00287 0.00039 -0.00248 -0.00228 D73 -3.13054 -0.00002 -0.00260 0.00245 -0.00015 -3.13069 D74 0.01799 -0.00012 -0.00380 0.00288 -0.00092 0.01707 D75 -0.00316 0.00019 0.00279 0.00039 0.00318 0.00002 D76 -3.13781 0.00009 0.00159 0.00082 0.00241 -3.13540 D77 3.12891 0.00029 0.00424 -0.00093 0.00331 3.13223 D78 -0.00965 0.00023 0.00350 -0.00096 0.00255 -0.00710 D79 0.00292 0.00002 0.00100 -0.00072 0.00028 0.00321 D80 -3.13564 -0.00004 0.00027 -0.00075 -0.00048 -3.13612 D81 0.00283 -0.00009 -0.00090 -0.00080 -0.00170 0.00113 D82 -3.13892 -0.00008 -0.00133 0.00028 -0.00105 -3.13997 D83 3.13734 0.00000 0.00031 -0.00122 -0.00091 3.13643 D84 -0.00441 0.00002 -0.00012 -0.00014 -0.00026 -0.00467 D85 0.00534 -0.00000 -0.00019 0.00060 0.00041 0.00575 D86 3.13971 0.00001 -0.00053 0.00133 0.00080 3.14050 D87 -3.13470 -0.00001 -0.00054 0.00029 -0.00025 -3.13495 D88 -0.00034 0.00000 -0.00087 0.00102 0.00014 -0.00020 D89 -3.09259 -0.00006 0.00302 -0.00653 -0.00351 -3.09610 D90 0.04810 -0.00006 0.00333 -0.00663 -0.00330 0.04479 D91 0.04739 -0.00005 0.00338 -0.00621 -0.00283 0.04456 D92 -3.09511 -0.00005 0.00369 -0.00631 -0.00262 -3.09773 D93 -3.14150 -0.00003 -0.00027 -0.00038 -0.00064 3.14104 D94 -0.00330 0.00008 0.00110 0.00028 0.00138 -0.00192 D95 -0.00296 0.00003 0.00048 -0.00035 0.00013 -0.00283 D96 3.13524 0.00014 0.00184 0.00031 0.00215 3.13740 D97 3.13873 0.00006 0.00023 0.00111 0.00134 3.14007 D98 0.00055 -0.00005 -0.00115 0.00045 -0.00070 -0.00014 D99 -0.00271 0.00005 0.00065 0.00005 0.00070 -0.00201 D100 -3.14088 -0.00006 -0.00073 -0.00061 -0.00134 3.14096 D101 -3.14085 -0.00000 0.00017 -0.00012 0.00005 -3.14080 D102 0.00464 -0.00000 0.00065 -0.00079 -0.00014 0.00451 D103 0.00164 -0.00001 -0.00013 -0.00003 -0.00016 0.00149 D104 -3.13605 -0.00001 0.00035 -0.00069 -0.00034 -3.13639 D105 -3.14158 -0.00000 -0.00023 0.00011 -0.00013 3.14148 D106 0.00029 0.00001 0.00027 -0.00024 0.00003 0.00032 D107 -0.00087 0.00000 0.00007 0.00001 0.00008 -0.00079 D108 3.14100 0.00001 0.00057 -0.00034 0.00023 3.14123 D109 -0.00131 0.00001 0.00009 0.00005 0.00014 -0.00118 D110 -3.14063 -0.00000 0.00016 -0.00020 -0.00005 -3.14068 D111 3.13643 0.00001 -0.00039 0.00071 0.00032 3.13675 D112 -0.00289 0.00000 -0.00032 0.00046 0.00013 -0.00275 D113 -0.00021 0.00000 0.00003 -0.00001 0.00002 -0.00020 D114 -3.14159 0.00000 0.00013 -0.00002 0.00010 -3.14148 D115 3.14109 -0.00001 -0.00048 0.00034 -0.00014 3.14095 D116 -0.00028 -0.00000 -0.00039 0.00033 -0.00005 -0.00033 D117 0.00020 -0.00000 0.00001 -0.00005 -0.00004 0.00016 D118 -3.14006 -0.00001 -0.00010 -0.00012 -0.00022 -3.14027 D119 3.13952 0.00000 -0.00005 0.00020 0.00015 3.13967 D120 -0.00073 -0.00000 -0.00016 0.00013 -0.00003 -0.00076 D121 0.00056 -0.00000 -0.00007 0.00003 -0.00004 0.00053 D122 3.14082 0.00000 0.00004 0.00010 0.00014 3.14095 D123 -3.14125 -0.00001 -0.00016 0.00004 -0.00012 -3.14137 D124 -0.00099 0.00000 -0.00005 0.00011 0.00005 -0.00094 Item Value Threshold Converged? Maximum Force 0.001363 0.000002 NO RMS Force 0.000329 0.000001 NO Maximum Displacement 0.113856 0.000006 NO RMS Displacement 0.020891 0.000004 NO Predicted change in Energy=-6.197063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756680 -1.460401 2.590973 2 9 0 -3.554114 -1.050590 1.727249 3 9 0 -6.962200 -1.000587 -1.490049 4 8 0 -0.816230 0.376500 -1.213453 5 7 0 -2.240813 2.000865 0.840877 6 7 0 1.597486 -1.023642 0.197750 7 7 0 -2.014680 2.780600 -0.251554 8 7 0 -3.905028 3.434686 0.820719 9 7 0 8.787326 0.619767 -1.718491 10 6 0 -1.526527 -0.155505 -0.115507 11 6 0 -0.844595 -1.508753 0.249190 12 6 0 -1.420125 0.829419 1.071190 13 6 0 -2.992172 -0.396104 -0.482680 14 6 0 -0.759265 -2.425415 -0.966654 15 6 0 0.513737 -1.312111 0.857651 16 6 0 -3.939810 -0.829944 0.444802 17 6 0 -3.455099 -0.174812 -1.782017 18 6 0 2.686123 -0.896291 1.033299 19 6 0 -5.274728 -1.040350 0.141490 20 6 0 -4.784407 -0.373137 -2.140347 21 6 0 -3.374303 2.395743 1.449516 22 6 0 2.412600 -1.095473 2.367669 23 6 0 -5.672565 -0.804135 -1.166460 24 6 0 3.994504 -0.573687 0.461390 25 6 0 -3.041564 3.621241 -0.207759 26 6 0 5.144762 -0.486218 1.262872 27 6 0 4.117460 -0.344793 -0.918622 28 6 0 6.375626 -0.179643 0.710795 29 6 0 5.343700 -0.037997 -1.483371 30 6 0 6.485534 0.047622 -0.671358 31 6 0 7.749432 0.361791 -1.245168 32 1 0 -1.483593 -1.973731 1.007894 33 1 0 -0.377612 1.143816 1.174731 34 1 0 -1.747005 0.379069 2.009118 35 1 0 -0.116458 -1.985303 -1.730598 36 1 0 -1.749997 -2.589298 -1.397965 37 1 0 -0.344116 -3.395189 -0.683922 38 1 0 -1.069204 1.314298 -1.285632 39 1 0 -2.738886 0.157411 -2.525813 40 1 0 -5.973763 -1.373157 0.898453 41 1 0 -5.131625 -0.199528 -3.152152 42 1 0 -3.754803 1.910285 2.337566 43 1 0 3.085048 -1.053357 3.212716 44 1 0 -3.159219 4.400324 -0.947749 45 1 0 5.079817 -0.663056 2.331771 46 1 0 3.231546 -0.411845 -1.540354 47 1 0 7.257211 -0.115666 1.339530 48 1 0 5.427511 0.137102 -2.550759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415531 0.000000 3 F 8.743413 4.687062 0.000000 4 O 4.507983 4.263839 6.304428 0.000000 5 N 4.901854 3.438284 6.060810 2.981321 0.000000 6 N 2.573952 5.373925 8.724529 3.126966 4.928873 7 N 5.809173 4.578596 6.348952 2.853284 1.361076 8 N 6.987646 4.589405 5.861534 4.799066 2.196784 9 N 9.348254 12.921856 15.834307 9.619903 11.405159 10 C 3.773702 2.882366 5.670103 1.411750 2.464712 11 C 2.837318 3.120267 6.380303 2.386274 3.823210 12 C 3.505923 2.918691 6.373653 2.406121 1.448744 13 C 4.963262 2.372324 4.140207 2.421914 2.839332 14 C 3.985731 4.118062 6.385959 2.813340 5.005408 15 C 1.756536 4.167973 7.842089 2.984910 4.308554 16 C 5.201976 1.357246 3.592716 3.736585 3.325199 17 C 6.206035 3.618251 3.614817 2.755148 3.617684 18 C 2.543092 6.280600 9.973379 4.351364 5.718849 19 C 6.523366 2.339925 2.347565 4.870476 4.352330 20 C 7.366897 4.114713 2.357830 4.143370 4.581861 21 C 5.765223 3.462179 5.748834 4.208620 1.345797 22 C 1.710295 6.001153 10.137942 5.041477 5.794192 23 C 7.475573 3.594736 1.344046 4.998010 4.865630 24 C 3.975537 7.668864 11.137312 5.181806 6.756590 25 C 6.934166 5.082615 6.194912 4.061020 2.089607 26 C 4.687019 8.729525 12.426651 6.512287 7.804510 27 C 4.985647 8.145663 11.113750 4.994845 7.001827 28 C 6.062010 10.019554 13.543089 7.465576 8.889013 29 C 6.297957 9.513387 12.343492 6.179757 8.190478 30 C 6.762891 10.380458 13.513346 7.329241 9.069241 31 C 8.181378 11.772861 14.776609 8.565733 10.336496 32 H 2.790784 2.378385 6.099333 3.302021 4.049530 33 H 3.174005 3.900110 7.419993 2.546485 2.077861 34 H 3.160798 2.321426 6.430076 3.354298 2.058849 35 H 4.440031 4.964662 6.920383 2.516989 5.197586 36 H 4.844530 3.922935 5.449728 3.114791 5.130586 37 H 3.959810 4.649191 7.083996 3.837829 5.919449 38 H 5.104985 4.565624 6.334656 0.973998 2.523109 39 H 6.404514 4.495820 4.500016 2.338139 3.870529 40 H 6.940541 2.577917 2.611657 5.841370 5.032123 41 H 8.321383 5.198211 2.599094 4.765815 5.398407 42 H 5.637306 3.029777 5.780243 4.857720 2.130833 43 H 2.444084 6.803315 11.093510 6.070867 6.581693 44 H 7.887009 6.084737 6.627713 4.663835 3.130503 45 H 4.403686 8.663740 12.638449 6.957921 7.931637 46 H 4.928722 7.558466 10.210857 4.136767 6.437247 47 H 6.755096 10.858599 14.525194 8.481769 9.743758 48 H 7.127839 10.019060 12.486969 6.389836 8.589529 6 7 8 9 10 6 N 0.000000 7 N 5.265157 0.000000 8 N 7.109320 2.269584 0.000000 9 N 7.620143 11.113255 13.246404 0.000000 10 C 3.257491 2.979515 4.407182 10.466431 0.000000 11 C 2.490329 4.474192 5.842130 10.058642 1.558626 12 C 3.647287 2.431102 3.609002 10.583871 1.545847 13 C 4.682066 3.331719 4.148144 11.887632 1.529973 14 C 2.979107 5.402780 6.887039 10.048671 2.542762 15 C 1.301228 4.936954 6.485285 8.878116 2.539183 16 C 5.546188 4.150549 4.281306 12.990823 2.567635 17 C 5.492596 3.626511 4.472711 12.268348 2.548925 18 C 1.378220 6.104746 7.889602 6.862613 4.428876 19 C 6.872464 5.038060 4.728993 14.281347 3.859794 20 C 6.827767 4.602714 4.903135 13.614542 3.842020 21 C 6.162612 2.211408 1.325314 12.692343 3.517447 22 C 2.319078 6.440892 7.926401 7.763754 4.750414 23 C 7.400195 5.202644 5.004065 14.540313 4.326067 24 C 2.453093 6.918803 8.865596 5.398829 5.566819 25 C 6.577246 1.327813 1.355780 12.296902 4.070339 26 C 3.742523 8.013937 9.872572 4.835287 6.820219 27 C 2.838555 6.914926 9.037150 4.835061 5.703982 28 C 4.879157 8.949101 10.898042 3.515222 7.945274 29 C 4.222770 7.975439 10.144325 3.513758 7.006060 30 C 5.078973 8.938627 11.030062 2.592699 8.033888 31 C 6.468994 10.108205 12.228533 1.169534 9.358801 32 H 3.324462 4.946911 5.928689 10.938519 2.137714 33 H 3.090854 2.719070 4.220909 9.625043 2.161702 34 H 4.053920 3.309024 3.925067 11.176991 2.201910 35 H 2.753347 5.338975 7.087930 9.277064 2.818683 36 H 4.025323 5.497283 6.771639 11.019801 2.760070 37 H 3.189263 6.412340 7.848008 10.028631 3.495246 38 H 3.844167 2.028123 4.120031 9.890446 1.933561 39 H 5.255169 3.546526 4.826975 11.563698 2.716119 40 H 7.611633 5.852397 5.234602 15.123158 4.721091 41 H 7.561874 5.197112 5.522295 14.016555 4.713797 42 H 6.467900 3.238675 2.155734 13.244698 3.905159 43 H 3.362104 7.260002 8.644382 7.722184 5.757589 44 H 7.304643 2.101942 2.148526 12.554146 4.910589 45 H 4.100085 8.298447 9.990105 5.638784 7.063325 46 H 2.462815 6.274998 8.444001 5.653551 4.973446 47 H 5.844705 9.843164 11.724750 3.497658 8.903526 48 H 4.854970 8.225609 10.456444 3.494852 7.373922 11 12 13 14 15 11 C 0.000000 12 C 2.544399 0.000000 13 C 2.526995 2.527400 0.000000 14 C 1.525066 3.896600 3.055848 0.000000 15 C 1.501319 2.893367 3.863541 2.487583 0.000000 16 C 3.174807 3.081340 1.395155 3.828003 4.498556 17 C 3.566501 3.645599 1.396978 3.605212 4.900302 18 C 3.668230 4.454299 5.898424 4.267169 2.218788 19 C 4.456128 4.383873 2.452489 4.851370 5.838926 20 C 4.745695 4.804009 2.441412 4.668101 6.159544 21 C 4.804715 2.532847 3.416696 5.993318 5.405121 22 C 3.907439 4.480609 6.150217 4.790322 2.435728 23 C 5.080339 5.075315 2.796168 5.177740 6.528813 24 C 4.933180 5.626613 7.052407 5.297785 3.580229 25 C 5.599314 3.472614 4.027044 6.507447 6.173591 26 C 6.159994 6.698162 8.322545 6.602182 4.721514 27 C 5.228822 6.000247 7.123169 5.302239 4.132514 28 C 7.356032 7.869042 9.445998 7.665768 5.972085 29 C 6.592412 7.282000 8.403355 6.573655 5.516548 30 C 7.549868 8.133088 9.489963 7.660954 6.312614 31 C 8.921287 9.469159 10.795270 8.957903 7.718749 32 H 1.095516 2.804583 2.643205 2.151165 2.109417 33 H 2.847950 1.093800 3.457497 4.179785 2.631848 34 H 2.734147 1.090585 2.891434 4.206659 3.049084 35 H 2.162601 4.179979 3.514624 1.091105 2.747611 36 H 2.168052 4.230031 2.681575 1.092903 3.441439 37 H 2.163289 4.699524 4.005897 1.092130 2.729757 38 H 3.221140 2.431637 2.695925 3.766068 3.741309 39 H 3.750344 3.889621 2.131882 3.608444 4.918016 40 H 5.171875 5.061304 3.428126 5.637097 6.487916 41 H 5.626883 5.715818 3.426657 5.371080 7.013306 42 H 4.951812 2.867525 3.722207 6.220082 5.549272 43 H 4.942871 5.331750 7.142866 5.841953 3.496416 44 H 6.458121 4.455549 4.821816 7.235389 7.027232 45 H 6.336482 6.787178 8.552742 6.934003 4.841838 46 H 4.584823 5.477129 6.312970 4.506681 3.734622 47 H 8.292696 8.732775 10.413883 8.655479 6.865722 48 H 7.063135 7.777399 8.686330 6.881285 6.153264 16 17 18 19 20 16 C 0.000000 17 C 2.371259 0.000000 18 C 6.652347 6.794200 0.000000 19 C 1.385018 2.785693 8.011942 0.000000 20 C 2.757718 1.390968 8.133543 2.427419 0.000000 21 C 3.425537 4.130022 6.909376 4.138754 4.747863 22 C 6.642367 7.245510 1.376602 8.003370 8.522962 23 C 2.366278 2.385815 8.643790 1.387373 1.386738 24 C 7.938469 7.790287 1.463904 9.286484 9.158522 25 C 4.587562 4.130292 7.399644 5.180678 4.767332 26 C 9.127805 9.128304 2.503152 10.494299 10.496812 27 C 8.186201 7.623516 2.482513 9.477385 8.985357 28 C 10.339336 10.141859 3.772271 11.695968 11.520103 29 C 9.514651 8.804929 3.759390 10.788693 10.154924 30 C 10.521584 10.004960 4.269935 11.838418 11.373061 31 C 11.870746 11.230213 5.693091 13.172607 12.587239 32 H 2.767368 3.860901 4.306745 3.999320 4.834117 33 H 4.137363 4.466774 3.683547 5.460761 5.719329 34 H 2.952489 4.194887 4.715017 4.236463 5.197084 35 H 4.548103 3.798295 4.084058 5.568249 4.955473 36 H 3.359523 2.980707 5.334461 4.146430 3.830161 37 H 4.558894 4.610299 4.286687 5.526075 5.565083 38 H 3.979014 2.855931 4.936256 5.026676 4.169017 39 H 3.352855 1.084696 6.573301 3.870352 2.148073 40 H 2.153566 3.868413 8.674054 1.082776 3.413050 41 H 3.841344 2.165321 8.894979 3.402284 1.083720 42 H 3.335512 4.626923 7.145874 3.979846 5.130868 43 H 7.553800 8.276033 2.221186 8.906091 9.541818 44 H 5.468475 4.659980 8.133062 5.938245 5.181646 45 H 9.216408 9.487172 2.733167 10.590386 10.834519 46 H 7.452785 6.695208 2.675045 8.693694 8.038470 47 H 11.255400 11.158009 4.647365 12.622989 12.537001 48 H 9.882068 8.921268 4.629102 11.098312 10.232891 21 22 23 24 25 21 C 0.000000 22 C 6.820546 0.000000 23 C 4.729118 8.828638 0.000000 24 C 8.005824 2.531518 9.805878 0.000000 25 C 2.087851 7.656902 5.236910 8.218969 0.000000 26 C 8.995276 3.009398 11.091316 1.404676 9.276309 27 C 8.321365 3.777536 9.803928 1.404259 8.215009 28 C 10.111352 4.391987 12.209545 2.426358 10.196761 29 C 9.514646 4.953798 11.047421 2.426806 9.237417 30 C 10.355103 5.208756 12.197950 2.806131 10.185837 31 C 11.624791 6.607419 13.472773 4.229296 11.320152 32 H 4.781435 4.219082 4.862433 5.680523 5.933701 33 H 3.259291 3.771314 6.108373 4.751219 3.891729 34 H 2.651081 4.427770 5.185971 6.022303 4.135470 35 H 6.318246 4.897319 5.708216 4.868006 6.504508 36 H 5.966334 5.808506 4.315894 6.365468 6.454109 37 H 6.875208 4.711729 5.944642 5.300589 7.532148 38 H 3.736848 5.592546 5.068816 5.679588 3.220869 39 H 4.606204 7.214825 3.373260 7.402461 4.178888 40 H 4.611450 8.518615 2.162954 10.009822 5.896228 41 H 5.567670 9.390765 2.145027 9.822622 5.257002 42 H 1.081241 6.860930 4.829502 8.351163 3.148771 43 H 7.531824 1.080770 9.794645 2.937174 8.431305 44 H 3.132328 8.499468 5.783696 8.826223 1.080924 45 H 9.033646 2.702280 11.308017 2.164305 9.526870 46 H 7.775546 4.051008 8.920588 2.148319 7.575850 47 H 10.924668 5.048500 13.188370 3.409717 11.064509 48 H 9.928524 5.899141 11.225592 3.410538 9.452731 26 27 28 29 30 26 C 0.000000 27 C 2.415423 0.000000 28 C 1.383403 2.789550 0.000000 29 C 2.789682 1.384460 2.428848 0.000000 30 C 2.413275 2.413069 1.405018 1.403738 0.000000 31 C 3.713986 3.714447 2.450772 2.450331 1.423166 32 H 6.798000 6.143021 8.066868 7.520998 8.391230 33 H 5.758593 5.177235 6.897319 6.418381 7.191138 34 H 6.985846 6.594511 8.244691 7.915145 8.664265 35 H 6.236069 4.612661 7.167145 5.802280 6.988639 36 H 7.683795 6.300367 8.733789 7.539030 8.677861 37 H 6.509985 5.409775 7.578912 6.652902 7.648348 38 H 6.953423 5.457908 7.851311 6.556916 7.684781 39 H 8.770421 7.060081 9.677994 8.151875 9.409621 40 H 11.159797 10.304954 12.408349 11.642196 12.637919 41 H 11.188330 9.516056 12.138351 10.608645 11.881658 42 H 9.279032 8.812528 10.470901 10.058734 10.834557 43 H 2.892397 4.316931 4.225031 5.309020 5.278398 44 H 9.885404 8.687176 10.707013 9.606519 10.585068 45 H 1.085374 3.404773 2.130815 3.875003 3.391148 46 H 3.394701 1.084384 3.873865 2.145740 3.399220 47 H 2.146073 3.874247 1.084709 3.411207 2.160051 48 H 3.874565 2.147633 3.411303 1.084897 2.158603 31 32 33 34 35 31 C 0.000000 32 H 9.786711 0.000000 33 H 8.515652 3.312119 0.000000 34 H 10.038575 2.570506 1.776591 0.000000 35 H 8.222939 3.060806 4.277912 4.715338 0.000000 36 H 9.948439 2.497610 4.736913 4.518786 1.773106 37 H 8.940662 2.486201 4.904924 4.844128 1.770632 38 H 8.870020 4.030275 2.561396 3.491338 3.463104 39 H 10.568190 4.313307 4.499181 4.647425 3.478609 40 H 13.997545 4.531478 6.142344 4.708435 6.449392 41 H 13.033545 5.810500 6.567124 6.199123 5.510145 42 H 12.148302 4.691695 3.653091 2.546322 6.705454 43 H 6.605441 5.155658 4.579407 5.181624 5.962761 44 H 11.636016 6.874652 4.779864 5.187283 7.116704 45 H 4.579482 6.822673 5.864048 6.913438 6.726995 46 H 4.593141 5.582616 4.776798 6.165246 3.704200 47 H 2.674119 8.942262 7.739767 9.042622 8.203184 48 H 2.673270 8.054999 6.970812 8.504393 5.992735 36 37 38 39 40 36 H 0.000000 37 H 1.770825 0.000000 38 H 3.964109 4.802820 0.000000 39 H 3.129593 4.663524 2.379973 0.000000 40 H 4.959106 6.187524 6.003944 4.953046 0.000000 41 H 4.497063 6.262958 4.720045 2.498981 4.300465 42 H 6.182207 6.993585 4.549198 5.268501 4.216139 43 H 6.855301 5.694482 6.564963 8.265281 9.355221 44 H 7.144467 8.292432 3.742443 4.546347 6.683053 45 H 8.016714 6.780708 7.403107 9.241288 11.168719 46 H 5.438507 4.734890 4.641218 6.077931 9.571292 47 H 9.733578 8.522313 8.846777 10.720887 13.297914 48 H 7.763944 7.019533 6.722622 8.166461 12.006957 41 42 43 44 45 41 H 0.000000 42 H 6.040195 0.000000 43 H 10.428532 7.505506 0.000000 44 H 5.468858 4.165129 9.275935 0.000000 45 H 11.600078 9.201773 2.215288 10.211502 0.000000 46 H 8.519718 8.321035 4.798403 8.021847 4.297972 47 H 13.178221 11.241219 4.668515 11.581357 2.454633 48 H 10.581604 10.552478 6.334191 9.719909 4.959864 46 47 48 46 H 0.000000 47 H 4.958572 0.000000 48 H 2.478815 4.306512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932409 0.0607169 0.0593794 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.6096518174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= -0.000291 -0.003663 0.000275 Rot= 1.000000 -0.000001 -0.000005 -0.000127 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 813 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3342 1639. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28828196 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000232378 -0.000028018 -0.000092311 2 9 0.000175127 0.000021541 0.000035418 3 9 0.000123195 0.000016276 0.000052437 4 8 0.000031700 -0.000127180 0.000026037 5 7 -0.000085581 -0.000159032 -0.000005646 6 7 0.000060477 -0.000017753 0.000208162 7 7 -0.000010514 0.000113851 0.000214206 8 7 0.000161717 -0.000172909 -0.000127533 9 7 -0.000247145 -0.000069355 0.000172807 10 6 0.000101412 -0.000173007 -0.000058733 11 6 0.000044014 0.000186640 -0.000282931 12 6 -0.000098243 0.000126840 -0.000172748 13 6 0.000061552 0.000018341 -0.000193234 14 6 0.000030649 0.000127487 -0.000029743 15 6 0.000270509 -0.000164174 0.000100144 16 6 0.000056531 0.000046109 0.000063945 17 6 0.000151802 -0.000050123 0.000230463 18 6 -0.000120716 0.000098476 -0.000188123 19 6 -0.000009910 0.000028763 -0.000134078 20 6 -0.000081105 -0.000063141 0.000085381 21 6 0.000200056 0.000407435 -0.000127720 22 6 0.000069962 -0.000039677 0.000026475 23 6 -0.000164946 0.000009767 -0.000117349 24 6 0.000088966 0.000007034 -0.000117261 25 6 -0.000291023 -0.000021535 0.000115529 26 6 -0.000110339 0.000065979 -0.000287061 27 6 -0.000126853 -0.000109354 0.000231381 28 6 -0.000263497 -0.000017783 -0.000258551 29 6 0.000128143 -0.000029107 0.000384841 30 6 0.000031319 -0.000013485 0.000103494 31 6 0.000502395 0.000148832 -0.000335589 32 1 -0.000107232 -0.000122144 0.000144957 33 1 0.000014027 -0.000059194 -0.000016156 34 1 -0.000119252 -0.000067475 0.000111074 35 1 -0.000060170 0.000032278 0.000143122 36 1 -0.000129632 0.000028583 -0.000028941 37 1 0.000013388 -0.000038157 0.000010169 38 1 0.000009379 0.000082857 -0.000030102 39 1 0.000089636 -0.000011589 0.000009163 40 1 0.000004742 0.000003606 -0.000028916 41 1 -0.000010340 0.000007806 0.000045877 42 1 -0.000089903 -0.000065582 0.000043431 43 1 0.000006573 -0.000013746 -0.000030330 44 1 -0.000028231 0.000048309 -0.000001548 45 1 -0.000049206 -0.000014912 0.000115553 46 1 -0.000143421 -0.000016114 0.000048727 47 1 0.000081145 0.000023342 -0.000062418 48 1 0.000071219 0.000014393 0.000004227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502395 RMS 0.000131827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396076 RMS 0.000109250 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= -4.53D-05 DEPred=-6.20D-05 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 7.50D-02 DXNew= 5.0454D-01 2.2491D-01 Trust test= 7.31D-01 RLast= 7.50D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00246 0.00287 0.00442 0.00731 0.00752 Eigenvalues --- 0.01038 0.01175 0.01264 0.01446 0.01610 Eigenvalues --- 0.01674 0.01711 0.01758 0.01790 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 0.02267 0.02274 0.02346 0.02431 Eigenvalues --- 0.02465 0.02521 0.02554 0.03858 0.04567 Eigenvalues --- 0.04884 0.05370 0.05532 0.05640 0.05681 Eigenvalues --- 0.05921 0.06572 0.07156 0.09253 0.12645 Eigenvalues --- 0.14885 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16021 0.16089 0.16904 Eigenvalues --- 0.17052 0.18467 0.19607 0.21936 0.22145 Eigenvalues --- 0.22342 0.22694 0.23275 0.23634 0.23888 Eigenvalues --- 0.24075 0.24192 0.24716 0.24813 0.24869 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25197 Eigenvalues --- 0.25763 0.26455 0.28196 0.28769 0.29367 Eigenvalues --- 0.29956 0.31822 0.32576 0.33418 0.34172 Eigenvalues --- 0.34324 0.34488 0.34548 0.34807 0.35061 Eigenvalues --- 0.35245 0.35353 0.35379 0.35420 0.35436 Eigenvalues --- 0.35542 0.35661 0.35792 0.35896 0.35956 Eigenvalues --- 0.36467 0.38689 0.41397 0.41774 0.42225 Eigenvalues --- 0.42886 0.42980 0.44045 0.45128 0.45274 Eigenvalues --- 0.46475 0.46679 0.46910 0.47058 0.47243 Eigenvalues --- 0.47597 0.47981 0.48335 0.48812 0.50882 Eigenvalues --- 0.52221 0.52692 0.54319 0.55643 0.58200 Eigenvalues --- 0.60728 0.64070 1.22218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.80946689D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58032 0.34711 0.12910 -0.05652 Iteration 1 RMS(Cart)= 0.01501154 RMS(Int)= 0.00002208 Iteration 2 RMS(Cart)= 0.00006841 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31937 -0.00013 0.00033 -0.00087 -0.00054 3.31883 R2 3.23199 0.00019 -0.00001 0.00042 0.00041 3.23240 R3 2.56482 0.00008 0.00006 -0.00001 0.00006 2.56488 R4 2.53988 -0.00013 -0.00012 0.00006 -0.00006 2.53982 R5 2.66782 0.00001 0.00032 -0.00039 -0.00008 2.66774 R6 1.84059 0.00008 0.00004 0.00003 0.00007 1.84065 R7 2.57206 -0.00001 0.00058 -0.00085 -0.00027 2.57179 R8 2.73773 0.00019 -0.00007 0.00044 0.00037 2.73810 R9 2.54319 -0.00002 -0.00025 0.00030 0.00005 2.54324 R10 2.45897 -0.00020 -0.00000 -0.00019 -0.00019 2.45878 R11 2.60446 -0.00031 0.00035 -0.00096 -0.00061 2.60385 R12 2.50920 0.00011 -0.00017 0.00038 0.00021 2.50941 R13 2.50448 -0.00017 0.00045 -0.00082 -0.00037 2.50411 R14 2.56205 -0.00029 0.00024 -0.00070 -0.00046 2.56159 R15 2.21010 -0.00030 0.00005 -0.00024 -0.00019 2.20991 R16 2.94538 -0.00012 0.00103 -0.00188 -0.00085 2.94453 R17 2.92123 0.00008 0.00027 -0.00011 0.00016 2.92139 R18 2.89123 -0.00040 -0.00005 -0.00091 -0.00096 2.89027 R19 2.88196 -0.00018 0.00014 -0.00066 -0.00052 2.88144 R20 2.83708 0.00000 0.00023 -0.00030 -0.00007 2.83701 R21 2.07023 0.00022 -0.00015 0.00072 0.00057 2.07079 R22 2.06698 -0.00000 -0.00004 0.00004 -0.00000 2.06698 R23 2.06091 0.00016 -0.00005 0.00034 0.00029 2.06119 R24 2.63646 -0.00018 -0.00022 0.00006 -0.00016 2.63630 R25 2.63991 -0.00032 0.00025 -0.00091 -0.00065 2.63925 R26 2.06189 -0.00013 -0.00006 -0.00018 -0.00024 2.06165 R27 2.06529 0.00012 -0.00001 0.00027 0.00027 2.06555 R28 2.06383 0.00004 -0.00005 0.00017 0.00011 2.06394 R29 2.61730 0.00006 -0.00011 0.00025 0.00014 2.61745 R30 2.62855 0.00010 -0.00008 0.00027 0.00019 2.62874 R31 2.04978 0.00005 -0.00004 0.00016 0.00013 2.04990 R32 2.60140 0.00007 -0.00015 0.00034 0.00018 2.60158 R33 2.76638 -0.00003 0.00015 -0.00028 -0.00013 2.76625 R34 2.62175 -0.00002 0.00018 -0.00029 -0.00011 2.62164 R35 2.04615 -0.00002 0.00004 -0.00011 -0.00007 2.04609 R36 2.62055 -0.00007 0.00018 -0.00035 -0.00018 2.62038 R37 2.04793 -0.00004 0.00008 -0.00020 -0.00012 2.04781 R38 2.04325 0.00009 0.00002 0.00015 0.00017 2.04342 R39 2.04236 -0.00002 0.00007 -0.00014 -0.00007 2.04229 R40 2.65445 -0.00020 0.00011 -0.00047 -0.00036 2.65410 R41 2.65367 -0.00035 0.00052 -0.00131 -0.00079 2.65287 R42 2.04265 0.00004 0.00014 -0.00011 0.00003 2.04268 R43 2.61425 0.00009 -0.00018 0.00040 0.00021 2.61447 R44 2.05106 0.00012 -0.00005 0.00031 0.00026 2.05131 R45 2.61625 0.00019 -0.00026 0.00066 0.00040 2.61666 R46 2.04919 0.00009 -0.00015 0.00041 0.00025 2.04944 R47 2.65510 -0.00024 0.00028 -0.00079 -0.00050 2.65460 R48 2.04980 0.00003 0.00001 0.00004 0.00005 2.04985 R49 2.65268 -0.00016 0.00012 -0.00042 -0.00030 2.65238 R50 2.05016 0.00000 0.00007 -0.00010 -0.00003 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Maximum Force 0.000396 0.000002 NO RMS Force 0.000109 0.000001 NO Maximum Displacement 0.059115 0.000006 NO RMS Displacement 0.015014 0.000004 NO Predicted change in Energy=-9.033520D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762022 -1.453136 2.599763 2 9 0 -3.561363 -1.048740 1.720783 3 9 0 -6.946345 -0.997815 -1.521331 4 8 0 -0.803967 0.382728 -1.198008 5 7 0 -2.253231 2.000585 0.851986 6 7 0 1.598983 -1.025061 0.203675 7 7 0 -2.029504 2.783809 -0.238266 8 7 0 -3.928378 3.422243 0.829147 9 7 0 8.784527 0.606582 -1.737953 10 6 0 -1.522304 -0.150381 -0.105896 11 6 0 -0.843622 -1.504120 0.261112 12 6 0 -1.425904 0.833623 1.082527 13 6 0 -2.984489 -0.391523 -0.484227 14 6 0 -0.763075 -2.422308 -0.953560 15 6 0 0.516367 -1.310245 0.866659 16 6 0 -3.938479 -0.826580 0.436017 17 6 0 -3.437327 -0.170723 -1.786827 18 6 0 2.689139 -0.895631 1.036390 19 6 0 -5.271041 -1.037530 0.122545 20 6 0 -4.763963 -0.369382 -2.155119 21 6 0 -3.390617 2.387523 1.458512 22 6 0 2.418045 -1.090413 2.372005 23 6 0 -5.659291 -0.800747 -1.188117 24 6 0 3.996023 -0.575889 0.459651 25 6 0 -3.063499 3.615970 -0.196490 26 6 0 5.148393 -0.481614 1.256984 27 6 0 4.115033 -0.356473 -0.921820 28 6 0 6.377539 -0.177844 0.699272 29 6 0 5.339739 -0.052501 -1.491924 30 6 0 6.484042 0.039883 -0.684412 31 6 0 7.746314 0.351372 -1.264085 32 1 0 -1.483054 -1.966366 1.021554 33 1 0 -0.385495 1.153523 1.190287 34 1 0 -1.753811 0.379769 2.018582 35 1 0 -0.120464 -1.984355 -1.718727 36 1 0 -1.755249 -2.583506 -1.382923 37 1 0 -0.350078 -3.393032 -0.670703 38 1 0 -1.056959 1.320470 -1.271314 39 1 0 -2.715275 0.161436 -2.525083 40 1 0 -5.975512 -1.371334 0.873960 41 1 0 -5.103678 -0.195660 -3.169381 42 1 0 -3.770739 1.897719 2.344446 43 1 0 3.092187 -1.046180 3.215543 44 1 0 -3.185155 4.395084 -0.935821 45 1 0 5.086441 -0.650754 2.327444 46 1 0 3.227028 -0.428530 -1.540231 47 1 0 7.261003 -0.108475 1.324836 48 1 0 5.420642 0.115349 -2.560684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430327 0.000000 3 F 8.752694 4.687430 0.000000 4 O 4.499531 4.262825 6.303907 0.000000 5 N 4.906594 3.429928 6.053788 2.986688 0.000000 6 N 2.573906 5.378787 8.717741 3.117812 4.941093 7 N 5.813668 4.568687 6.334213 2.861509 1.360935 8 N 6.993157 4.573774 5.845493 4.807281 2.197213 9 N 9.349803 12.927642 15.813960 9.606293 11.422922 10 C 3.773050 2.881244 5.669376 1.411709 2.465451 11 C 2.837249 3.118353 6.377826 2.385539 3.823492 12 C 3.509742 2.917336 6.372559 2.406439 1.448938 13 C 4.967329 2.372085 4.139985 2.421493 2.835910 14 C 3.986392 4.107215 6.370586 2.815964 5.004253 15 C 1.756250 4.174421 7.841695 2.978639 4.316536 16 C 5.212397 1.357275 3.592741 3.735992 3.317522 17 C 6.206552 3.617959 3.614938 2.754560 3.616628 18 C 2.543370 6.289722 9.969700 4.339184 5.731413 19 C 6.535073 2.340404 2.347456 4.869882 4.343893 20 C 7.370206 4.114656 2.357839 4.142862 4.578559 21 C 5.770400 3.450485 5.743098 4.215099 1.345823 22 C 1.710513 6.014910 10.141915 5.029562 5.803926 23 C 7.483776 3.595067 1.344014 4.997488 4.859087 24 C 3.975979 7.676466 11.128240 5.167851 6.770918 25 C 6.938983 5.067872 6.174036 4.069691 2.089331 26 C 4.689048 8.740514 12.420474 6.496511 7.817249 27 C 4.984666 8.147983 11.096162 4.981892 7.018326 28 C 6.064014 10.029143 13.532528 7.449022 8.902756 29 C 6.297553 9.515439 12.322432 6.166111 8.207452 30 C 6.764350 10.386540 13.496389 7.314122 9.085418 31 C 8.183270 11.778510 14.756717 8.550593 10.353191 32 H 2.791866 2.377041 6.103433 3.302402 4.044580 33 H 3.177749 3.900965 7.417943 2.544248 2.078557 34 H 3.166501 2.323051 6.433594 3.353903 2.058498 35 H 4.439632 4.954330 6.899629 2.518215 5.199713 36 H 4.845222 3.905194 5.429645 3.120525 5.124129 37 H 3.961807 4.639748 7.069042 3.839327 5.918757 38 H 5.097727 4.564849 6.334179 0.974032 2.530223 39 H 6.400194 4.495305 4.500370 2.337349 3.873054 40 H 6.955534 2.578623 2.611408 5.840777 5.022519 41 H 8.322902 5.198095 2.599027 4.765329 5.396289 42 H 5.642635 3.019009 5.780383 4.862706 2.130926 43 H 2.444273 6.819387 11.100110 6.058154 6.591106 44 H 7.891909 6.069126 6.600964 4.673093 3.130232 45 H 4.406651 8.678187 12.638095 6.942175 7.942126 46 H 4.926015 7.556528 10.189306 4.126036 6.454188 47 H 6.757981 10.870349 14.516898 8.464618 9.756659 48 H 7.126928 10.018107 12.460407 6.377627 8.607483 6 7 8 9 10 6 N 0.000000 7 N 5.279083 0.000000 8 N 7.121899 2.269954 0.000000 9 N 7.619988 11.132504 13.271620 0.000000 10 C 3.256276 2.980645 4.407622 10.462665 0.000000 11 C 2.489803 4.476832 5.840156 10.057464 1.558176 12 C 3.657462 2.431471 3.609367 10.595261 1.545932 13 C 4.677905 3.324940 4.142546 11.877617 1.529467 14 C 2.978390 5.405473 6.881567 10.047196 2.540987 15 C 1.301128 4.946069 6.492580 8.878102 2.539159 16 C 5.545887 4.139293 4.266983 12.986723 2.566869 17 C 5.482373 3.620672 4.471449 12.246645 2.548187 18 C 1.377899 6.117893 7.904335 6.863482 4.426789 19 C 6.870514 5.023980 4.710796 14.273176 3.859048 20 C 6.817691 4.592843 4.896986 13.590000 3.841306 21 C 6.173852 2.211047 1.325116 12.713114 3.518369 22 C 2.318791 6.450101 7.938612 7.765542 4.748684 23 C 7.393913 5.189086 4.989896 14.522630 4.325372 24 C 2.452159 6.934093 8.883565 5.399766 5.563528 25 C 6.590754 1.327924 1.355536 12.321049 4.070490 26 C 3.742073 8.026268 9.889940 4.834800 6.816550 27 C 2.836239 6.934259 9.057651 4.837120 5.699804 28 C 4.878318 8.962630 10.917390 3.514112 7.940816 29 C 4.220685 7.995126 10.166572 3.515891 7.001306 30 C 5.078051 8.955927 11.052135 2.592938 8.029474 31 C 6.468273 10.125989 12.251950 1.169432 9.354166 32 H 3.324746 4.944685 5.920619 10.938837 2.137869 33 H 3.107698 2.720544 4.222502 9.641735 2.161617 34 H 4.063085 3.308894 3.924302 11.190155 2.201831 35 H 2.751794 5.345240 7.086831 9.274275 2.815998 36 H 4.024539 5.494863 6.759050 11.017694 2.757745 37 H 3.189148 6.415671 7.842305 10.028806 3.493982 38 H 3.838116 2.038233 4.132122 9.878372 1.933429 39 H 5.240870 3.546357 4.832736 11.535301 2.715304 40 H 7.611975 5.837229 5.212595 15.119292 4.720372 41 H 7.549243 5.188373 5.518948 13.984807 4.713091 42 H 6.477612 3.238434 2.155262 13.265282 3.905681 43 H 3.361764 7.268379 8.657368 7.724732 5.755688 44 H 7.318770 2.101979 2.148001 12.580519 4.910712 45 H 4.100349 8.307572 10.005056 5.637747 7.060242 46 H 2.459184 6.296456 8.464173 5.656532 4.968987 47 H 5.844280 9.855056 11.743676 3.494726 8.899170 48 H 4.852555 8.247362 10.480013 3.497702 7.368928 11 12 13 14 15 11 C 0.000000 12 C 2.545351 0.000000 13 C 2.525215 2.526833 0.000000 14 C 1.524790 3.896931 3.046151 0.000000 15 C 1.501281 2.900893 3.863280 2.487339 0.000000 16 C 3.172978 3.080143 1.395070 3.815818 4.501671 17 C 3.563608 3.645233 1.396633 3.593827 4.896039 18 C 3.667658 4.463857 5.895460 4.267133 2.218479 19 C 4.454093 4.382677 2.452309 4.837083 5.841419 20 C 4.742876 4.803354 2.441086 4.654606 6.156156 21 C 4.802690 2.532996 3.415007 5.988033 5.411866 22 C 3.907108 4.487829 6.150925 4.790913 2.435317 23 C 5.077959 5.074304 2.795978 5.163082 6.528434 24 C 4.931856 5.636665 7.046449 5.296739 3.579517 25 C 5.599337 3.472615 4.018587 6.505836 6.181692 26 C 6.159670 6.706837 8.317674 6.602897 4.721721 27 C 5.225388 6.011299 7.113081 5.297604 4.130222 28 C 7.355009 7.878050 9.438956 7.665366 5.971908 29 C 6.588952 7.292937 8.391850 6.568878 5.514503 30 C 7.548021 8.143668 9.480467 7.658689 6.312037 31 C 8.919421 9.479912 10.784720 8.955413 7.718366 32 H 1.095817 2.801236 2.646093 2.151122 2.110017 33 H 2.852422 1.093800 3.456289 4.186313 2.643529 34 H 2.732431 1.090737 2.893702 4.203191 3.055615 35 H 2.161792 4.182367 3.501963 1.090977 2.746670 36 H 2.167715 4.226544 2.668983 1.093045 3.441228 37 H 2.163298 4.700620 3.997993 1.092191 2.729875 38 H 3.220582 2.431811 2.695515 3.767721 3.737237 39 H 3.747005 3.889622 2.131510 3.599514 4.910526 40 H 5.170059 5.060066 3.427962 5.622622 6.492171 41 H 5.623915 5.715257 3.426278 5.358046 7.008340 42 H 4.947807 2.867576 3.722930 6.211724 5.554652 43 H 4.942567 5.338217 7.144429 5.842790 3.495974 44 H 6.458794 4.455636 4.812049 7.234888 7.035693 45 H 6.337476 6.794396 8.550590 6.936874 4.842973 46 H 4.579511 5.488320 6.300750 4.498916 3.730713 47 H 8.292423 8.741202 10.407830 8.656254 6.866170 48 H 7.058769 7.788716 8.672648 6.874656 6.150684 16 17 18 19 20 16 C 0.000000 17 C 2.371147 0.000000 18 C 6.655113 6.784514 0.000000 19 C 1.385094 2.785599 8.013720 0.000000 20 C 2.757615 1.391067 8.124739 2.427201 0.000000 21 C 3.417031 4.132678 6.922479 4.129381 4.748151 22 C 6.650042 7.240656 1.376699 8.011548 8.520327 23 C 2.366363 2.385898 8.640238 1.387314 1.386644 24 C 7.938497 7.775958 1.463834 9.284678 9.144235 25 C 4.571860 4.124072 7.413999 5.160435 4.755086 26 C 9.130402 9.114605 2.503598 10.495742 10.483790 27 C 8.180695 7.604004 2.481622 9.468522 8.964249 28 C 10.339748 10.124837 3.772686 11.694490 11.502926 29 C 9.507969 8.782814 3.758846 10.778007 10.130401 30 C 10.518320 9.984650 4.270554 11.831905 11.351127 31 C 11.866436 11.208018 5.694051 13.164472 12.562661 32 H 2.769671 3.864003 4.307422 4.002474 4.837972 33 H 4.136838 4.464360 3.698120 5.459793 5.716814 34 H 2.955091 4.197428 4.725584 4.239646 5.200195 35 H 4.534381 3.780937 4.082873 5.551145 4.935652 36 H 3.340932 2.968846 5.334283 4.125200 3.814576 37 H 4.548421 4.600012 4.288126 5.513031 5.552326 38 H 3.978437 2.855795 4.926443 5.026082 4.168764 39 H 3.352688 1.084763 6.558137 3.870322 2.148433 40 H 2.153614 3.868286 8.679220 1.082742 3.412782 41 H 3.841177 2.165364 8.882931 3.401989 1.083657 42 H 3.330472 4.632174 7.158480 3.975354 5.135400 43 H 7.563350 8.271922 2.221221 8.916855 9.540501 44 H 5.451165 4.651279 8.147920 5.914757 5.165216 45 H 9.222667 9.476933 2.733833 10.596631 10.826033 46 H 7.443688 6.673897 2.673290 8.680603 8.014831 47 H 11.257623 11.141840 4.648092 12.623818 12.521101 48 H 9.872213 8.896309 4.628405 11.083363 10.204196 21 22 23 24 25 21 C 0.000000 22 C 6.831622 0.000000 23 C 4.724044 8.831859 0.000000 24 C 8.021346 2.532163 9.797490 0.000000 25 C 2.086893 7.667759 5.218128 8.236447 0.000000 26 C 9.010397 3.011430 11.085414 1.404487 9.291822 27 C 8.338481 3.777263 9.788039 1.403841 8.236366 28 C 10.127903 4.394133 12.199816 2.426412 10.214138 29 C 9.532990 4.954140 11.028637 2.426552 9.260142 30 C 10.373641 5.210718 12.182812 2.806829 10.206958 31 C 11.644298 6.609867 13.455236 4.230338 11.342372 32 H 4.773476 4.220140 4.866443 5.680621 5.928230 33 H 3.259671 3.780416 6.106464 4.766802 3.893392 34 H 2.650262 4.437423 5.189346 6.033585 4.134589 35 H 6.316808 4.896656 5.688681 4.865652 6.507097 36 H 5.954772 5.809061 4.296246 6.364176 6.446134 37 H 6.869734 4.714089 5.930885 5.301188 7.530846 38 H 3.746533 5.582274 5.068328 5.667896 3.232765 39 H 4.613088 7.204136 3.373500 7.381993 4.180600 40 H 4.599172 8.530818 2.162806 10.011789 5.873576 41 H 5.569992 9.385300 2.144817 9.804031 5.246803 42 H 1.081332 6.872462 4.829840 8.366229 3.147845 43 H 7.543489 1.080732 9.800043 2.938202 8.442161 44 H 3.131349 8.510478 5.760352 8.844616 1.080938 45 H 9.046915 2.704741 11.307184 2.164085 9.539218 46 H 7.792036 4.049461 8.901078 2.147696 7.598312 47 H 10.940973 5.051239 13.180599 3.409855 11.080671 48 H 9.947613 5.899227 11.202147 3.410245 9.477574 26 27 28 29 30 26 C 0.000000 27 C 2.414680 0.000000 28 C 1.383516 2.789047 0.000000 29 C 2.788772 1.384674 2.427773 0.000000 30 C 2.413490 2.413641 1.404753 1.403581 0.000000 31 C 3.714680 3.715426 2.451201 2.450842 1.423509 32 H 6.799707 6.140605 8.067936 7.518707 8.391065 33 H 5.770792 5.195752 6.910301 6.436385 7.207304 34 H 6.997316 6.605403 8.256534 7.926472 8.676631 35 H 6.234897 4.607004 7.164791 5.796319 6.984757 36 H 7.684226 6.295434 8.732982 7.533705 8.675021 37 H 6.513488 5.405642 7.581233 6.648878 7.647895 38 H 6.938746 5.448282 7.835809 6.546102 7.671443 39 H 8.749561 7.035040 9.653540 8.123819 9.382445 40 H 11.166001 10.299217 12.411801 11.634932 12.635685 41 H 11.170472 9.490101 12.115491 10.578247 11.853514 42 H 9.294876 8.828095 10.488188 10.075807 10.852928 43 H 2.895284 4.317370 4.228375 5.310286 5.281464 44 H 9.901444 8.710352 10.725219 9.631411 10.607749 45 H 1.085509 3.404107 2.131084 3.874227 3.391392 46 H 3.393947 1.084517 3.873492 2.146457 3.399997 47 H 2.146382 3.873770 1.084736 3.410063 2.159342 48 H 3.873638 2.147815 3.410122 1.084881 2.157988 31 32 33 34 35 31 C 0.000000 32 H 9.786587 0.000000 33 H 8.531923 3.311618 0.000000 34 H 10.051322 2.563537 1.776811 0.000000 35 H 8.218790 3.060411 4.287060 4.714274 0.000000 36 H 9.945216 2.497290 4.739517 4.511234 1.773208 37 H 8.940035 2.486513 4.912811 4.841152 1.770719 38 H 8.856456 4.030148 2.556993 3.491982 3.463968 39 H 10.539024 4.315616 4.496230 4.649406 3.462323 40 H 13.993836 4.534096 6.141926 4.711611 6.432683 41 H 13.001988 5.814486 6.564164 6.202232 5.489650 42 H 12.167792 4.681313 3.653188 2.545262 6.701073 43 H 6.609169 5.156856 4.586353 5.191314 5.962241 44 H 11.660033 6.869971 4.781856 5.186520 7.120570 45 H 4.580203 6.826012 5.872872 6.924335 6.727692 46 H 4.594393 5.577862 4.796764 6.174727 3.695693 47 H 2.673854 8.944399 7.751109 9.054642 8.201722 48 H 2.673130 8.051521 6.989909 8.515420 5.985106 36 37 38 39 40 36 H 0.000000 37 H 1.771184 0.000000 38 H 3.967505 4.803907 0.000000 39 H 3.124242 4.654796 2.380191 0.000000 40 H 4.936953 6.174039 6.003347 4.952981 0.000000 41 H 4.483884 6.250063 4.719878 2.499421 4.300106 42 H 6.167402 6.984561 4.557580 5.276456 4.208332 43 H 6.856157 5.697352 6.553498 8.254680 9.370801 44 H 7.137594 8.292328 3.754334 4.546461 6.656799 45 H 8.019418 6.787099 7.387702 9.223526 11.180280 46 H 5.430630 4.726525 4.635068 6.052186 9.560541 47 H 9.733989 8.526374 8.830083 10.696769 13.304264 48 H 7.756568 7.012986 6.713725 8.136125 11.994971 41 42 43 44 45 41 H 0.000000 42 H 6.046590 0.000000 43 H 10.424147 7.518318 0.000000 44 H 5.453847 4.164119 9.286883 0.000000 45 H 11.587092 9.216541 2.218587 10.223926 0.000000 46 H 8.491703 8.334919 4.797610 8.046654 4.297174 47 H 13.156403 11.258941 4.672589 11.598053 2.455201 48 H 10.546495 10.569703 6.335271 9.747618 4.959072 46 47 48 46 H 0.000000 47 H 4.958226 0.000000 48 H 2.479733 4.305148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2928571 0.0606849 0.0594344 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9601986003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= 0.000589 0.000148 -0.001581 Rot= 1.000000 -0.000179 0.000055 0.000019 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 816 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 67. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1637 1472. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28828651 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000060669 0.000031220 -0.000072524 2 9 0.000072604 0.000127062 0.000048821 3 9 0.000093394 0.000030691 0.000039073 4 8 -0.000020340 0.000309449 -0.000025686 5 7 0.000103960 0.000025779 0.000144038 6 7 -0.000065543 -0.000028782 0.000136274 7 7 -0.000123944 -0.000075357 -0.000020714 8 7 0.000328721 -0.000170703 -0.000046894 9 7 -0.000137486 -0.000006842 -0.000050384 10 6 0.000047804 -0.000052556 0.000025988 11 6 0.000019758 -0.000044734 -0.000051963 12 6 -0.000119922 0.000020769 0.000033414 13 6 -0.000074759 -0.000019427 -0.000041546 14 6 0.000000471 -0.000086348 -0.000080019 15 6 -0.000031316 0.000078433 0.000044718 16 6 -0.000027430 -0.000023452 -0.000001108 17 6 -0.000031588 0.000042498 -0.000010307 18 6 -0.000066295 0.000005340 0.000016469 19 6 0.000080589 0.000022059 0.000032210 20 6 0.000006746 -0.000025619 0.000039702 21 6 -0.000122899 -0.000150725 0.000144903 22 6 0.000108150 -0.000005881 -0.000002292 23 6 -0.000127112 -0.000024064 -0.000110780 24 6 0.000084374 -0.000013944 0.000047183 25 6 -0.000018260 0.000277234 -0.000234932 26 6 0.000031606 0.000040598 -0.000064772 27 6 0.000024354 -0.000010019 -0.000159102 28 6 -0.000094284 -0.000027296 0.000028169 29 6 -0.000048312 -0.000021582 0.000139969 30 6 -0.000064952 0.000023609 -0.000171033 31 6 0.000220287 0.000004277 0.000157129 32 1 -0.000010844 -0.000017910 0.000011246 33 1 0.000036845 -0.000043137 0.000017151 34 1 -0.000058277 -0.000061457 0.000052395 35 1 -0.000001707 0.000017295 0.000019179 36 1 0.000027197 -0.000015724 0.000004485 37 1 0.000012524 0.000002079 -0.000023053 38 1 -0.000043822 -0.000082442 -0.000058836 39 1 0.000018453 -0.000001325 0.000023991 40 1 -0.000011974 -0.000005405 -0.000007102 41 1 -0.000010918 0.000003582 -0.000006205 42 1 -0.000018085 -0.000084298 0.000015800 43 1 0.000037191 -0.000027517 0.000000142 44 1 0.000004447 0.000042568 -0.000029646 45 1 -0.000013682 0.000005655 0.000044216 46 1 0.000010066 0.000008756 0.000021331 47 1 0.000027227 0.000000181 0.000015183 48 1 0.000007649 0.000007414 -0.000034284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328721 RMS 0.000079866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305026 RMS 0.000064688 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= -4.55D-06 DEPred=-9.03D-06 R= 5.03D-01 TightC=F SS= 1.41D+00 RLast= 3.89D-02 DXNew= 5.0454D-01 1.1666D-01 Trust test= 5.03D-01 RLast= 3.89D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 0 Eigenvalues --- 0.00253 0.00408 0.00439 0.00684 0.00751 Eigenvalues --- 0.00949 0.01119 0.01259 0.01459 0.01603 Eigenvalues --- 0.01675 0.01706 0.01759 0.01801 0.01918 Eigenvalues --- 0.01961 0.02044 0.02044 0.02121 0.02129 Eigenvalues --- 0.02150 0.02171 0.02171 0.02174 0.02190 Eigenvalues --- 0.02208 0.02215 0.02230 0.02236 0.02257 Eigenvalues --- 0.02261 0.02272 0.02313 0.02375 0.02437 Eigenvalues --- 0.02473 0.02520 0.02803 0.03849 0.04696 Eigenvalues --- 0.04935 0.05384 0.05551 0.05639 0.05682 Eigenvalues --- 0.05918 0.06566 0.07494 0.09268 0.12671 Eigenvalues --- 0.14943 0.15836 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16020 0.16037 0.16794 Eigenvalues --- 0.17312 0.18838 0.19654 0.21831 0.21951 Eigenvalues --- 0.22340 0.22651 0.22920 0.23420 0.23660 Eigenvalues --- 0.24064 0.24304 0.24606 0.24804 0.24863 Eigenvalues --- 0.24975 0.24999 0.25000 0.25000 0.25363 Eigenvalues --- 0.26186 0.27646 0.28111 0.28806 0.29492 Eigenvalues --- 0.30313 0.32066 0.32773 0.33437 0.34062 Eigenvalues --- 0.34326 0.34490 0.34544 0.34801 0.35053 Eigenvalues --- 0.35205 0.35368 0.35378 0.35417 0.35498 Eigenvalues --- 0.35549 0.35661 0.35789 0.35896 0.36073 Eigenvalues --- 0.36596 0.39012 0.41382 0.41511 0.42228 Eigenvalues --- 0.42827 0.42928 0.43709 0.44970 0.45473 Eigenvalues --- 0.46413 0.46679 0.46891 0.47026 0.47153 Eigenvalues --- 0.47555 0.48014 0.48449 0.48605 0.51174 Eigenvalues --- 0.52183 0.52728 0.54248 0.55561 0.58771 Eigenvalues --- 0.60839 0.64149 1.21993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.26922848D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09029 -0.11584 -0.23728 0.06553 0.19730 Iteration 1 RMS(Cart)= 0.00497882 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00001208 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31883 -0.00004 0.00103 -0.00126 -0.00023 3.31860 R2 3.23240 0.00009 0.00111 -0.00100 0.00012 3.23252 R3 2.56488 0.00005 0.00096 -0.00098 -0.00001 2.56486 R4 2.53982 -0.00010 -0.00139 0.00140 0.00001 2.53983 R5 2.66774 0.00012 -0.00142 0.00153 0.00011 2.66786 R6 1.84065 -0.00007 -0.00003 0.00000 -0.00003 1.84063 R7 2.57179 0.00015 -0.00054 0.00056 0.00001 2.57181 R8 2.73810 -0.00018 -0.00063 0.00061 -0.00003 2.73807 R9 2.54324 -0.00011 0.00099 -0.00107 -0.00008 2.54316 R10 2.45878 -0.00009 -0.00115 0.00113 -0.00002 2.45876 R11 2.60385 -0.00001 -0.00087 0.00076 -0.00012 2.60373 R12 2.50941 -0.00004 0.00036 -0.00034 0.00002 2.50943 R13 2.50411 0.00005 -0.00151 0.00150 -0.00001 2.50410 R14 2.56159 0.00004 -0.00072 0.00066 -0.00005 2.56154 R15 2.20991 -0.00010 -0.00035 0.00030 -0.00005 2.20985 R16 2.94453 0.00007 -0.00018 0.00001 -0.00017 2.94435 R17 2.92139 -0.00010 -0.00001 -0.00006 -0.00007 2.92132 R18 2.89027 -0.00001 -0.00023 0.00002 -0.00021 2.89007 R19 2.88144 0.00011 -0.00025 0.00024 -0.00001 2.88142 R20 2.83701 0.00002 -0.00042 0.00043 0.00001 2.83702 R21 2.07079 0.00002 0.00076 -0.00064 0.00013 2.07092 R22 2.06698 0.00002 0.00020 -0.00019 0.00001 2.06699 R23 2.06119 0.00009 0.00025 -0.00014 0.00011 2.06131 R24 2.63630 -0.00009 -0.00032 0.00026 -0.00006 2.63624 R25 2.63925 -0.00002 -0.00040 0.00024 -0.00016 2.63909 R26 2.06165 -0.00001 -0.00020 0.00015 -0.00005 2.06160 R27 2.06555 -0.00003 0.00015 -0.00012 0.00003 2.06559 R28 2.06394 -0.00000 0.00010 -0.00008 0.00002 2.06396 R29 2.61745 -0.00005 -0.00006 0.00007 0.00001 2.61746 R30 2.62874 0.00002 -0.00016 0.00022 0.00007 2.62880 R31 2.04990 -0.00001 0.00016 -0.00014 0.00002 2.04993 R32 2.60158 -0.00004 0.00007 -0.00004 0.00003 2.60161 R33 2.76625 0.00006 -0.00003 0.00004 0.00001 2.76625 R34 2.62164 0.00006 0.00013 -0.00013 -0.00001 2.62164 R35 2.04609 0.00001 -0.00002 0.00001 -0.00001 2.04607 R36 2.62038 0.00000 0.00003 -0.00008 -0.00005 2.62033 R37 2.04781 0.00001 -0.00002 0.00000 -0.00002 2.04779 R38 2.04342 0.00005 0.00024 -0.00018 0.00007 2.04349 R39 2.04229 0.00002 -0.00001 0.00001 -0.00000 2.04229 R40 2.65410 -0.00004 -0.00067 0.00059 -0.00007 2.65402 R41 2.65287 0.00008 -0.00067 0.00055 -0.00012 2.65275 R42 2.04268 0.00005 -0.00004 0.00009 0.00004 2.04272 R43 2.61447 -0.00007 0.00016 -0.00015 0.00001 2.61447 R44 2.05131 0.00004 0.00044 -0.00037 0.00007 2.05139 R45 2.61666 -0.00005 0.00024 -0.00017 0.00007 2.61672 R46 2.04944 -0.00002 0.00025 -0.00021 0.00004 2.04948 R47 2.65460 0.00002 -0.00056 0.00048 -0.00009 2.65451 R48 2.04985 0.00003 0.00017 -0.00014 0.00003 2.04988 R49 2.65238 -0.00001 -0.00041 0.00035 -0.00006 2.65232 R50 2.05013 0.00004 0.00013 -0.00011 0.00001 2.05014 R51 2.69004 0.00003 0.00089 -0.00075 0.00013 2.69018 A1 1.55756 0.00004 -0.00082 0.00084 0.00002 1.55758 A2 1.86463 0.00002 -0.00002 -0.00005 -0.00007 1.86456 A3 2.09105 -0.00010 -0.00054 0.00045 -0.00008 2.09097 A4 1.91188 0.00007 -0.00037 0.00040 0.00003 1.91190 A5 2.26843 0.00003 0.00070 -0.00074 -0.00004 2.26839 A6 1.95083 0.00009 0.00072 -0.00067 0.00005 1.95088 A7 1.77975 0.00011 -0.00089 0.00094 0.00005 1.77980 A8 1.78445 0.00031 -0.00094 0.00109 0.00015 1.78460 A9 1.86363 0.00008 -0.00013 0.00037 0.00024 1.86388 A10 1.89928 0.00003 -0.00056 0.00059 0.00004 1.89932 A11 1.93332 -0.00001 -0.00011 0.00017 0.00006 1.93339 A12 1.92279 -0.00011 0.00056 -0.00054 0.00002 1.92281 A13 1.91525 0.00009 -0.00120 0.00116 -0.00004 1.91521 A14 1.92850 -0.00007 0.00138 -0.00169 -0.00031 1.92820 A15 1.93750 0.00011 -0.00113 0.00110 -0.00003 1.93747 A16 1.95776 -0.00011 -0.00057 0.00046 -0.00012 1.95764 A17 1.85019 -0.00001 0.00008 -0.00002 0.00006 1.85025 A18 1.92968 0.00002 -0.00046 0.00052 0.00007 1.92975 A19 1.90670 -0.00002 0.00163 -0.00161 0.00003 1.90673 A20 1.87881 0.00001 0.00061 -0.00062 -0.00001 1.87881 A21 1.93341 -0.00016 0.00033 -0.00048 -0.00015 1.93327 A22 1.89995 0.00002 0.00047 -0.00044 0.00003 1.89998 A23 1.87550 0.00011 0.00044 -0.00032 0.00012 1.87562 A24 1.89780 0.00004 -0.00173 0.00171 -0.00003 1.89777 A25 1.95641 -0.00000 0.00037 -0.00042 -0.00005 1.95636 A26 1.89980 -0.00001 0.00016 -0.00008 0.00008 1.89988 A27 2.14093 -0.00027 0.00105 -0.00141 -0.00036 2.14057 A28 2.11268 0.00021 -0.00100 0.00122 0.00022 2.11291 A29 2.02952 0.00006 -0.00002 0.00015 0.00013 2.02966 A30 1.92634 -0.00004 -0.00188 0.00174 -0.00014 1.92620 A31 1.93240 0.00003 0.00004 -0.00004 -0.00001 1.93240 A32 1.92716 0.00002 0.00051 -0.00043 0.00008 1.92725 A33 1.89480 0.00001 0.00051 -0.00048 0.00002 1.89482 A34 1.89198 0.00000 0.00032 -0.00032 0.00000 1.89199 A35 1.89009 -0.00002 0.00055 -0.00052 0.00004 1.89013 A36 1.98699 -0.00006 0.00016 -0.00015 0.00002 1.98701 A37 2.11092 0.00007 0.00040 -0.00028 0.00012 2.11104 A38 2.18527 -0.00001 -0.00058 0.00044 -0.00014 2.18513 A39 2.07767 -0.00011 0.00011 -0.00027 -0.00016 2.07751 A40 2.04498 0.00012 -0.00006 0.00029 0.00023 2.04521 A41 2.16048 -0.00000 -0.00003 -0.00004 -0.00007 2.16041 A42 2.13361 -0.00004 -0.00007 -0.00001 -0.00008 2.13354 A43 2.05707 -0.00001 -0.00155 0.00155 0.00000 2.05707 A44 2.09249 0.00005 0.00162 -0.00155 0.00007 2.09256 A45 2.00118 -0.00001 -0.00035 0.00033 -0.00002 2.00116 A46 2.08146 0.00004 -0.00125 0.00113 -0.00011 2.08135 A47 2.20054 -0.00003 0.00159 -0.00146 0.00013 2.20068 A48 2.04549 -0.00001 0.00043 -0.00043 0.00000 2.04549 A49 2.11280 0.00001 0.00020 -0.00018 0.00002 2.11281 A50 2.12490 -0.00001 -0.00062 0.00061 -0.00002 2.12489 A51 2.06641 0.00000 0.00055 -0.00054 0.00001 2.06642 A52 2.12219 0.00001 0.00040 -0.00041 -0.00001 2.12218 A53 2.09459 -0.00001 -0.00095 0.00094 -0.00000 2.09459 A54 1.93203 -0.00021 0.00088 -0.00097 -0.00009 1.93193 A55 2.13660 0.00007 -0.00036 0.00044 0.00008 2.13668 A56 2.21450 0.00014 -0.00050 0.00051 0.00002 2.21452 A57 1.92818 -0.00006 0.00028 -0.00034 -0.00007 1.92811 A58 2.10443 0.00005 0.00035 -0.00030 0.00005 2.10448 A59 2.25056 0.00001 -0.00063 0.00064 0.00002 2.25058 A60 2.06826 -0.00001 0.00031 -0.00035 -0.00004 2.06822 A61 2.08407 0.00002 0.00055 -0.00051 0.00004 2.08411 A62 2.13085 -0.00001 -0.00085 0.00086 0.00001 2.13086 A63 2.12176 -0.00005 0.00120 -0.00107 0.00013 2.12189 A64 2.09155 0.00005 -0.00113 0.00107 -0.00006 2.09149 A65 2.06987 0.00001 -0.00007 0.00001 -0.00006 2.06980 A66 2.01646 -0.00028 0.00131 -0.00146 -0.00014 2.01631 A67 2.11507 0.00013 -0.00043 0.00053 0.00010 2.11517 A68 2.15162 0.00015 -0.00089 0.00093 0.00004 2.15166 A69 2.11161 0.00000 0.00011 -0.00006 0.00004 2.11165 A70 2.09734 -0.00001 -0.00059 0.00054 -0.00005 2.09729 A71 2.07423 0.00001 0.00048 -0.00047 0.00001 2.07424 A72 2.11117 -0.00004 -0.00056 0.00052 -0.00004 2.11113 A73 2.07297 0.00001 -0.00129 0.00121 -0.00007 2.07290 A74 2.09904 0.00003 0.00184 -0.00173 0.00011 2.09915 A75 2.09261 0.00002 0.00062 -0.00052 0.00010 2.09271 A76 2.10035 -0.00000 0.00074 -0.00070 0.00004 2.10038 A77 2.09023 -0.00001 -0.00136 0.00122 -0.00014 2.09009 A78 2.09285 0.00003 0.00122 -0.00105 0.00016 2.09301 A79 2.10079 -0.00001 0.00018 -0.00020 -0.00002 2.10077 A80 2.08954 -0.00002 -0.00140 0.00126 -0.00014 2.08940 A81 2.08826 -0.00002 -0.00132 0.00111 -0.00021 2.08806 A82 2.09700 -0.00005 0.00039 -0.00033 0.00005 2.09705 A83 2.09792 0.00007 0.00093 -0.00078 0.00015 2.09808 A84 3.13930 0.00023 -0.00017 0.00323 0.00306 3.14236 A85 3.14218 -0.00001 0.00011 -0.00026 -0.00015 3.14203 D1 0.00751 -0.00001 -0.00004 -0.00010 -0.00014 0.00737 D2 -3.12966 -0.00002 0.00281 -0.00258 0.00023 -3.12943 D3 -0.00690 0.00001 0.00002 0.00018 0.00020 -0.00670 D4 3.14075 0.00002 0.00023 0.00004 0.00027 3.14102 D5 -2.87359 0.00002 0.00439 -0.00580 -0.00140 -2.87499 D6 -0.79848 -0.00005 0.00469 -0.00591 -0.00122 -0.79970 D7 1.32490 -0.00013 0.00598 -0.00752 -0.00154 1.32336 D8 3.00742 0.00003 -0.00088 0.00063 -0.00025 3.00717 D9 0.01446 0.00006 0.00036 -0.00003 0.00033 0.01480 D10 -1.03294 0.00000 0.00158 -0.00135 0.00023 -1.03271 D11 1.05297 -0.00003 -0.00006 0.00018 0.00013 1.05310 D12 3.10779 0.00003 0.00062 -0.00032 0.00030 3.10809 D13 1.92553 -0.00004 -0.00009 -0.00039 -0.00048 1.92505 D14 -2.27175 -0.00007 -0.00172 0.00114 -0.00058 -2.27233 D15 -0.21693 -0.00001 -0.00105 0.00063 -0.00041 -0.21734 D16 -0.02114 -0.00006 -0.00031 0.00003 -0.00027 -0.02141 D17 3.13148 -0.00005 -0.00233 0.00153 -0.00081 3.13067 D18 -2.99427 -0.00001 0.00126 -0.00087 0.00039 -2.99388 D19 0.15835 -0.00000 -0.00077 0.00063 -0.00014 0.15821 D20 -0.00581 0.00001 0.00004 -0.00001 0.00003 -0.00578 D21 3.13114 0.00001 -0.00294 0.00259 -0.00035 3.13079 D22 0.00031 0.00000 -0.00003 0.00015 0.00013 0.00044 D23 3.14082 -0.00001 0.00043 -0.00054 -0.00010 3.14072 D24 -0.00370 -0.00004 -0.00035 0.00005 -0.00030 -0.00400 D25 3.12919 -0.00002 -0.00054 0.00035 -0.00019 3.12900 D26 0.01736 0.00003 0.00007 0.00001 0.00009 0.01745 D27 -3.13587 0.00003 0.00222 -0.00157 0.00065 -3.13522 D28 -0.00835 0.00000 0.00018 -0.00004 0.00014 -0.00821 D29 -3.14104 -0.00001 0.00037 -0.00034 0.00003 -3.14101 D30 -0.95089 0.00001 0.00539 -0.00438 0.00101 -0.94987 D31 1.21768 0.00003 0.00352 -0.00252 0.00100 1.21868 D32 -3.01953 -0.00002 0.00399 -0.00303 0.00096 -3.01857 D33 -3.01063 -0.00001 0.00582 -0.00501 0.00082 -3.00982 D34 -0.84207 0.00001 0.00395 -0.00315 0.00080 -0.84127 D35 1.20391 -0.00005 0.00443 -0.00366 0.00077 1.20467 D36 1.14546 0.00009 0.00451 -0.00331 0.00121 1.14667 D37 -2.96916 0.00011 0.00264 -0.00145 0.00119 -2.96797 D38 -0.92318 0.00006 0.00312 -0.00196 0.00116 -0.92202 D39 1.28308 -0.00011 -0.00136 -0.00463 -0.00599 1.27709 D40 -0.80412 -0.00007 -0.00105 -0.00487 -0.00592 -0.81004 D41 -2.90534 -0.00008 -0.00033 -0.00565 -0.00597 -2.91132 D42 -2.96245 -0.00006 -0.00152 -0.00414 -0.00566 -2.96812 D43 1.23354 -0.00002 -0.00121 -0.00439 -0.00560 1.22794 D44 -0.86769 -0.00003 -0.00048 -0.00516 -0.00565 -0.87334 D45 -0.84324 -0.00007 -0.00174 -0.00416 -0.00590 -0.84914 D46 -2.93043 -0.00003 -0.00143 -0.00440 -0.00583 -2.93627 D47 1.25152 -0.00004 -0.00071 -0.00518 -0.00588 1.24564 D48 -3.06196 0.00015 -0.00310 0.00843 0.00534 -3.05662 D49 0.06900 0.00011 -0.00017 0.00509 0.00492 0.07393 D50 1.16784 0.00001 -0.00214 0.00716 0.00502 1.17286 D51 -1.98438 -0.00003 0.00079 0.00382 0.00461 -1.97977 D52 -0.95583 0.00013 -0.00295 0.00817 0.00522 -0.95061 D53 2.17513 0.00010 -0.00002 0.00483 0.00481 2.17994 D54 1.11882 -0.00003 -0.00032 -0.00030 -0.00063 1.11819 D55 -0.97966 -0.00004 0.00025 -0.00081 -0.00056 -0.98022 D56 -3.07279 -0.00005 -0.00080 0.00014 -0.00066 -3.07345 D57 -1.06561 0.00002 0.00158 -0.00208 -0.00051 -1.06612 D58 3.11909 0.00002 0.00215 -0.00259 -0.00044 3.11865 D59 1.02597 0.00001 0.00110 -0.00163 -0.00054 1.02543 D60 -3.13017 0.00001 0.00010 -0.00065 -0.00056 -3.13072 D61 1.05454 0.00001 0.00067 -0.00116 -0.00049 1.05405 D62 -1.03859 -0.00000 -0.00038 -0.00021 -0.00059 -1.03917 D63 1.78648 -0.00007 0.00050 -0.00186 -0.00135 1.78513 D64 -1.35016 -0.00007 0.00369 -0.00463 -0.00094 -1.35110 D65 -2.32379 0.00001 -0.00174 0.00031 -0.00142 -2.32522 D66 0.82275 -0.00000 0.00145 -0.00246 -0.00101 0.82174 D67 -0.24230 -0.00000 0.00035 -0.00171 -0.00135 -0.24366 D68 2.90424 -0.00001 0.00354 -0.00448 -0.00094 2.90329 D69 -0.00148 0.00006 0.00014 0.00017 0.00031 -0.00117 D70 3.12817 -0.00001 0.00140 -0.00167 -0.00027 3.12790 D71 -3.13291 0.00009 -0.00266 0.00336 0.00070 -3.13221 D72 -0.00327 0.00002 -0.00140 0.00152 0.00012 -0.00314 D73 -3.13041 -0.00000 -0.00143 0.00161 0.00017 -3.13024 D74 0.01729 0.00002 -0.00150 0.00188 0.00038 0.01767 D75 0.00120 -0.00004 0.00132 -0.00154 -0.00022 0.00098 D76 -3.13428 -0.00002 0.00125 -0.00127 -0.00001 -3.13430 D77 3.13318 -0.00007 0.00169 -0.00225 -0.00055 3.13262 D78 -0.00632 -0.00005 0.00148 -0.00193 -0.00045 -0.00677 D79 0.00333 0.00000 0.00045 -0.00044 0.00002 0.00334 D80 -3.13617 0.00002 0.00024 -0.00012 0.00012 -3.13605 D81 0.00062 0.00002 -0.00033 0.00050 0.00017 0.00079 D82 -3.14055 0.00001 -0.00059 0.00062 0.00003 -3.14052 D83 3.13599 0.00000 -0.00028 0.00023 -0.00004 3.13594 D84 -0.00519 -0.00001 -0.00053 0.00036 -0.00017 -0.00536 D85 0.00535 -0.00001 -0.00000 -0.00023 -0.00023 0.00511 D86 3.14023 -0.00002 -0.00023 -0.00008 -0.00031 3.13992 D87 -3.13507 0.00000 -0.00050 0.00052 0.00002 -3.13505 D88 -0.00019 -0.00001 -0.00072 0.00066 -0.00006 -0.00024 D89 -3.09983 -0.00004 0.00157 -0.00350 -0.00193 -3.10176 D90 0.04122 -0.00004 0.00191 -0.00377 -0.00186 0.03936 D91 0.04054 -0.00005 0.00209 -0.00428 -0.00219 0.03835 D92 -3.10159 -0.00005 0.00242 -0.00455 -0.00213 -3.10372 D93 3.14097 0.00001 -0.00025 0.00034 0.00009 3.14107 D94 -0.00129 -0.00002 0.00064 -0.00072 -0.00008 -0.00136 D95 -0.00273 -0.00000 -0.00003 0.00002 -0.00001 -0.00274 D96 3.13820 -0.00003 0.00086 -0.00104 -0.00018 3.13801 D97 3.14033 -0.00002 0.00020 -0.00038 -0.00018 3.14015 D98 -0.00059 0.00001 -0.00070 0.00068 -0.00001 -0.00060 D99 -0.00167 -0.00001 0.00045 -0.00050 -0.00005 -0.00172 D100 3.14059 0.00002 -0.00045 0.00057 0.00012 3.14071 D101 -3.14089 -0.00000 0.00020 -0.00025 -0.00005 -3.14094 D102 0.00424 -0.00001 0.00052 -0.00071 -0.00019 0.00405 D103 0.00124 -0.00000 -0.00013 0.00001 -0.00012 0.00112 D104 -3.13682 -0.00001 0.00019 -0.00044 -0.00025 -3.13707 D105 3.14152 0.00000 -0.00026 0.00029 0.00003 3.14154 D106 0.00055 0.00000 0.00018 -0.00011 0.00007 0.00062 D107 -0.00060 0.00000 0.00007 0.00002 0.00009 -0.00051 D108 -3.14157 0.00001 0.00051 -0.00037 0.00014 -3.14143 D109 -0.00104 0.00000 0.00010 -0.00004 0.00006 -0.00098 D110 -3.14071 -0.00000 0.00011 -0.00012 -0.00001 -3.14073 D111 3.13706 0.00001 -0.00022 0.00041 0.00020 3.13726 D112 -0.00261 0.00001 -0.00021 0.00033 0.00012 -0.00249 D113 -0.00021 -0.00000 0.00003 -0.00004 -0.00001 -0.00022 D114 -3.14146 -0.00000 0.00013 -0.00014 -0.00002 -3.14148 D115 3.14075 -0.00000 -0.00042 0.00036 -0.00006 3.14069 D116 -0.00050 -0.00000 -0.00033 0.00026 -0.00007 -0.00057 D117 0.00020 0.00000 -0.00000 0.00002 0.00002 0.00022 D118 -3.14044 -0.00000 -0.00012 0.00008 -0.00004 -3.14048 D119 3.13988 0.00000 -0.00000 0.00010 0.00010 3.13998 D120 -0.00075 0.00000 -0.00013 0.00016 0.00003 -0.00072 D121 0.00042 -0.00000 -0.00006 0.00002 -0.00005 0.00038 D122 3.14106 -0.00000 0.00006 -0.00004 0.00002 3.14108 D123 -3.14151 -0.00000 -0.00016 0.00012 -0.00004 -3.14155 D124 -0.00088 0.00000 -0.00004 0.00006 0.00003 -0.00085 Item Value Threshold Converged? Maximum Force 0.000305 0.000002 NO RMS Force 0.000065 0.000001 NO Maximum Displacement 0.034706 0.000006 NO RMS Displacement 0.004980 0.000004 NO Predicted change in Energy=-5.252356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760502 -1.456684 2.597954 2 9 0 -3.562460 -1.042674 1.723803 3 9 0 -6.948371 -0.999335 -1.517646 4 8 0 -0.806252 0.383582 -1.197311 5 7 0 -2.249561 2.000090 0.852721 6 7 0 1.598239 -1.025777 0.202754 7 7 0 -2.019357 2.783734 -0.235888 8 7 0 -3.919576 3.427529 0.825648 9 7 0 8.781692 0.612143 -1.738985 10 6 0 -1.523590 -0.152112 -0.105729 11 6 0 -0.844068 -1.506065 0.258539 12 6 0 -1.427367 0.829753 1.084429 13 6 0 -2.985804 -0.393351 -0.483444 14 6 0 -0.762388 -2.421483 -0.958138 15 6 0 0.515542 -1.312327 0.864996 16 6 0 -3.939848 -0.824810 0.438389 17 6 0 -3.438696 -0.175944 -1.786507 18 6 0 2.687947 -0.896419 1.035962 19 6 0 -5.272671 -1.035575 0.125870 20 6 0 -4.765604 -0.374701 -2.153894 21 6 0 -3.387750 2.390136 1.455644 22 6 0 2.416490 -1.092834 2.371280 23 6 0 -5.661030 -0.802442 -1.185410 24 6 0 3.994792 -0.575369 0.459853 25 6 0 -3.050465 3.619611 -0.196678 26 6 0 5.146540 -0.478773 1.257738 27 6 0 4.114354 -0.356929 -0.921660 28 6 0 6.375617 -0.173838 0.700504 29 6 0 5.339055 -0.051774 -1.491227 30 6 0 6.482804 0.042849 -0.683245 31 6 0 7.745092 0.355595 -1.262382 32 1 0 -1.483412 -1.970517 1.017805 33 1 0 -0.386112 1.145587 1.196005 34 1 0 -1.760072 0.375701 2.018763 35 1 0 -0.120320 -1.980945 -1.722238 36 1 0 -1.754374 -2.582920 -1.387889 37 1 0 -0.348154 -3.392339 -0.677502 38 1 0 -1.060935 1.320944 -1.269421 39 1 0 -2.716493 0.153391 -2.525895 40 1 0 -5.977276 -1.366401 0.878468 41 1 0 -5.105436 -0.203672 -3.168561 42 1 0 -3.773080 1.900212 2.339301 43 1 0 3.090316 -1.049253 3.215105 44 1 0 -3.166790 4.400131 -0.935416 45 1 0 5.084125 -0.646894 2.328370 46 1 0 3.226760 -0.430653 -1.540498 47 1 0 7.258632 -0.102662 1.326523 48 1 0 5.420412 0.115301 -2.560080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429847 0.000000 3 F 8.750661 4.687565 0.000000 4 O 4.499481 4.261900 6.304022 0.000000 5 N 4.904652 3.426499 6.057557 2.983097 0.000000 6 N 2.573804 5.380212 8.718085 3.118982 4.938005 7 N 5.808565 4.567597 6.344264 2.855992 1.360941 8 N 6.992835 4.573502 5.853354 4.801121 2.197104 9 N 9.350324 12.927002 15.813941 9.605952 11.416298 10 C 3.772120 2.880499 5.669175 1.411769 2.465285 11 C 2.837243 3.122721 6.377627 2.385727 3.823818 12 C 3.507895 2.910911 6.371643 2.406489 1.448923 13 C 4.965934 2.371938 4.139895 2.421503 2.838300 14 C 3.986956 4.115133 6.371965 2.815585 5.004118 15 C 1.756128 4.176166 7.841234 2.979321 4.314864 16 C 5.211169 1.357268 3.592735 3.735659 3.317951 17 C 6.204600 3.617846 3.614980 2.754992 3.621420 18 C 2.543375 6.289841 9.969460 4.339970 5.727331 19 C 6.533583 2.340568 2.347431 4.869673 4.345430 20 C 7.368080 4.114642 2.357848 4.143249 4.583649 21 C 5.771559 3.447697 5.745171 4.210530 1.345781 22 C 1.710574 6.014115 10.140666 5.029981 5.800365 23 C 7.481841 3.595167 1.344022 4.997565 4.862744 24 C 3.976031 7.676458 11.128480 5.168734 6.766039 25 C 6.935576 5.068263 6.186541 4.063206 2.089386 26 C 4.689330 8.739672 12.420169 6.496665 7.810961 27 C 4.984523 8.148753 11.097376 4.983643 7.014512 28 C 6.064283 10.028330 13.532564 7.449273 8.896226 29 C 6.297486 9.516053 12.323936 6.167716 8.203129 30 C 6.764585 10.386509 13.497364 7.315101 9.079878 31 C 8.183584 11.778505 14.758009 8.551637 10.347517 32 H 2.792140 2.383646 6.102252 3.302584 4.047216 33 H 3.170490 3.893102 7.418075 2.546592 2.078572 34 H 3.169605 2.312443 6.427703 3.354544 2.058614 35 H 4.440130 4.960230 6.901282 2.517348 5.197376 36 H 4.845612 3.914608 5.431592 3.120158 5.125380 37 H 3.962889 4.649618 7.070726 3.838962 5.919055 38 H 5.097984 4.561108 6.333026 0.974018 2.525382 39 H 6.398099 4.495127 4.500459 2.338193 3.878578 40 H 6.954311 2.578900 2.611345 5.840444 5.022925 41 H 8.320575 5.198069 2.599039 4.765887 5.402157 42 H 5.647037 3.013931 5.776321 4.858998 2.130964 43 H 2.444363 6.817877 11.098498 6.058520 6.587385 44 H 7.887371 6.070595 6.617672 4.666198 3.130326 45 H 4.407057 8.676726 12.637128 6.941819 7.935176 46 H 4.925642 7.558024 10.191035 4.128673 6.451829 47 H 6.758373 10.869107 14.516620 8.464545 9.749450 48 H 7.126796 10.019209 12.462579 6.379691 8.603960 6 7 8 9 10 6 N 0.000000 7 N 5.271791 0.000000 8 N 7.118020 2.269837 0.000000 9 N 7.619392 11.119252 13.259937 0.000000 10 C 3.256419 2.980255 4.407044 10.461856 0.000000 11 C 2.489708 4.475280 5.841293 10.056448 1.558085 12 C 3.657135 2.431404 3.609225 10.594522 1.545896 13 C 4.678063 3.330041 4.145452 11.876925 1.529358 14 C 2.977956 5.403323 6.881909 10.045002 2.540881 15 C 1.301117 4.941191 6.491383 8.877698 2.538989 16 C 5.546739 4.143009 4.269984 12.986276 2.566494 17 C 5.481796 3.630238 4.476562 12.245865 2.548179 18 C 1.377837 6.108997 7.899374 6.863659 4.426566 19 C 6.871346 5.030113 4.715915 14.272973 3.858724 20 C 6.817345 4.603947 4.904119 13.589527 3.841248 21 C 6.172380 2.211040 1.325110 12.706779 3.517955 22 C 2.318737 6.442192 7.935262 7.766403 4.748132 23 C 7.394177 5.198464 4.996966 14.522386 4.325165 24 C 2.452027 6.923700 8.876611 5.399952 5.563414 25 C 6.584043 1.327935 1.355508 12.305426 4.070076 26 C 3.742011 8.014047 9.881313 4.835781 6.815892 27 C 2.835930 6.925060 9.050924 4.836441 5.700359 28 C 4.878207 8.949841 10.907635 3.515404 7.940274 29 C 4.220422 7.985125 10.158529 3.514814 7.001826 30 C 5.077985 8.944234 11.042750 2.592984 8.029563 31 C 6.468278 10.114051 12.241778 1.169404 9.354361 32 H 3.324667 4.945896 5.925430 10.938116 2.137882 33 H 3.104677 2.720539 4.222533 9.640921 2.161571 34 H 4.066975 3.308973 3.924364 11.193988 2.201812 35 H 2.751614 5.340201 7.083619 9.272011 2.815475 36 H 4.024282 5.495297 6.761164 11.015460 2.757902 37 H 3.188089 6.413409 7.843794 10.025802 3.493944 38 H 3.840000 2.031383 4.122965 9.879280 1.933423 39 H 5.239549 3.556520 4.837378 11.534207 2.715429 40 H 7.613214 5.842133 5.217152 15.119286 4.720006 41 H 7.548568 5.200870 5.526806 13.984333 4.713091 42 H 6.478990 3.238480 2.155296 13.263251 3.905178 43 H 3.361711 7.260158 8.653881 7.726254 5.755078 44 H 7.310363 2.102066 2.148020 12.560286 4.910337 45 H 4.100390 8.294823 9.996285 5.639198 7.059146 46 H 2.458695 6.289359 8.458979 5.655448 4.970107 47 H 5.844232 9.841417 11.733092 3.496855 8.898382 48 H 4.852249 8.238481 10.472315 3.495604 7.369838 11 12 13 14 15 11 C 0.000000 12 C 2.545266 0.000000 13 C 2.525016 2.526447 0.000000 14 C 1.524784 3.896770 3.046675 0.000000 15 C 1.501288 2.900268 3.862931 2.487399 0.000000 16 C 3.174950 3.076932 1.395039 3.820458 4.502241 17 C 3.561394 3.646798 1.396549 3.590441 4.894674 18 C 3.667585 4.462940 5.895177 4.266974 2.218456 19 C 4.455501 4.380028 2.452239 4.841329 5.841773 20 C 4.741125 4.804297 2.440992 4.652407 6.154945 21 C 4.804556 2.532922 3.416054 5.989203 5.412281 22 C 3.907131 4.486376 6.150082 4.791200 2.435297 23 C 5.077716 5.073473 2.795880 5.164265 6.527955 24 C 4.931662 5.635981 7.046394 5.296188 3.579445 25 C 5.598925 3.472605 4.023715 6.504609 6.177991 26 C 6.159635 6.705112 8.317092 6.603004 4.721779 27 C 5.224876 6.011928 7.113761 5.295878 4.129935 28 C 7.354863 7.876621 9.438545 7.665124 5.971909 29 C 6.588448 7.293529 8.392591 6.567139 5.514259 30 C 7.547790 8.143384 9.480755 7.657761 6.312033 31 C 8.919228 9.479787 10.785165 8.954437 7.718425 32 H 1.095884 2.801623 2.645446 2.151185 2.110067 33 H 2.849530 1.093806 3.456483 4.184006 2.638918 34 H 2.734684 1.090796 2.890485 4.204944 3.059254 35 H 2.161666 4.181600 3.502294 1.090951 2.746844 36 H 2.167717 4.226775 2.669953 1.093061 3.441282 37 H 2.163361 4.700549 3.998597 1.092203 2.729785 38 H 3.220818 2.432313 2.694752 3.767199 3.738333 39 H 3.743374 3.892782 2.131446 3.592543 4.908414 40 H 5.172393 5.056400 3.427905 5.628621 6.493058 41 H 5.621433 5.716999 3.426175 5.354132 7.006718 42 H 4.950900 2.867570 3.721307 6.214050 5.557541 43 H 4.942604 5.336657 7.143438 5.843141 3.495951 44 H 6.457842 4.455667 4.818144 7.232986 7.030877 45 H 6.337653 6.791716 8.549522 6.937724 4.843161 46 H 4.578720 5.489969 6.301960 4.496203 3.730208 47 H 8.292398 8.739256 10.407158 8.656406 6.866262 48 H 7.058126 7.790056 8.673846 6.872300 6.150367 16 17 18 19 20 16 C 0.000000 17 C 2.371147 0.000000 18 C 6.655065 6.783890 0.000000 19 C 1.385101 2.785609 8.013680 0.000000 20 C 2.757608 1.391102 8.124211 2.427179 0.000000 21 C 3.416943 4.135082 6.920381 4.129978 4.750955 22 C 6.649131 7.239550 1.376714 8.010514 8.519120 23 C 2.366366 2.385914 8.639950 1.387311 1.386618 24 C 7.938589 7.775759 1.463838 9.284891 9.144206 25 C 4.576810 4.133341 7.405626 5.168462 4.767277 26 C 9.129815 9.114023 2.503656 10.495290 10.483352 27 C 8.181614 7.604556 2.481526 9.469641 8.965064 28 C 10.339308 10.124523 3.772741 11.694247 11.502815 29 C 9.508893 8.783594 3.758788 10.779221 10.131513 30 C 10.518677 9.985050 4.270696 11.832534 11.351821 31 C 11.866920 11.208673 5.694264 13.165285 12.563664 32 H 2.771723 3.861061 4.307464 4.003517 4.835193 33 H 4.133459 4.467671 3.693947 5.457207 5.719533 34 H 2.947921 4.195494 4.729594 4.232386 5.196864 35 H 4.538034 3.778066 4.082919 5.554813 4.934067 36 H 3.347019 2.964687 5.334187 4.130879 3.811890 37 H 4.553864 4.596361 4.287596 5.518207 5.549751 38 H 3.976055 2.856886 4.928043 5.023817 4.169183 39 H 3.352679 1.084774 6.557202 3.870342 2.148516 40 H 2.153625 3.868289 8.679388 1.082736 3.412746 41 H 3.841158 2.165379 8.882271 3.401956 1.083644 42 H 3.326714 4.630823 7.159938 3.970755 5.133141 43 H 7.561993 8.270839 2.221243 8.915330 9.539217 44 H 5.457561 4.662483 8.137427 5.925198 5.180726 45 H 9.221484 9.475890 2.733908 10.595532 10.825061 46 H 7.445241 6.674856 2.673089 8.682340 8.016063 47 H 11.256831 11.141326 4.648187 12.623210 12.520765 48 H 9.873656 8.897586 4.628333 11.085164 10.205882 21 22 23 24 25 21 C 0.000000 22 C 6.830715 0.000000 23 C 4.726047 8.830668 0.000000 24 C 8.017964 2.532264 9.797620 0.000000 25 C 2.086993 7.660884 5.229454 8.225846 0.000000 26 C 9.005771 3.011680 11.085003 1.404448 9.279169 27 C 8.335436 3.777268 9.789084 1.403777 8.226366 28 C 10.122625 4.394399 12.199700 2.426410 10.200305 29 C 9.529119 4.954206 11.029909 2.426501 9.248728 30 C 10.368820 5.211028 12.183570 2.806968 10.193782 31 C 11.639037 6.610253 13.456265 4.230548 11.328441 32 H 4.778441 4.220362 4.865290 5.680534 5.931286 33 H 3.259777 3.774438 6.106612 4.764025 3.893473 34 H 2.650356 4.441231 5.183842 6.037648 4.134761 35 H 6.315171 4.897044 5.690037 4.865318 6.502254 36 H 5.956919 5.809287 4.298030 6.363751 6.447497 37 H 6.872152 4.714452 5.932300 5.300008 7.530014 38 H 3.739414 5.583324 5.067218 5.669812 3.223798 39 H 4.615872 7.202980 3.373546 7.381540 4.189448 40 H 4.598950 8.529867 2.162788 10.012148 5.880686 41 H 5.573289 9.384020 2.144783 9.803964 5.260464 42 H 1.081367 6.875327 4.826208 8.366640 3.147967 43 H 7.542575 1.080731 9.798546 2.938376 8.434912 44 H 3.131465 8.501760 5.774989 8.831231 1.080961 45 H 9.042006 2.704992 11.306157 2.164051 9.526305 46 H 7.790087 4.049325 8.902646 2.147608 7.590391 47 H 10.935088 5.051564 13.180180 3.409870 11.065845 48 H 9.944075 5.899276 11.204031 3.410193 9.466869 26 27 28 29 30 26 C 0.000000 27 C 2.414546 0.000000 28 C 1.383520 2.788952 0.000000 29 C 2.788584 1.384709 2.427559 0.000000 30 C 2.413526 2.413757 1.404707 1.403549 0.000000 31 C 3.714788 3.715648 2.451261 2.450986 1.423580 32 H 6.799936 6.140046 8.068028 7.518170 8.390936 33 H 5.766506 5.195792 6.907054 6.436803 7.206221 34 H 7.000755 6.609971 8.260100 7.930976 8.680820 35 H 6.235109 4.605520 7.164671 5.794812 6.984017 36 H 7.684360 6.293994 8.732801 7.532205 8.674231 37 H 6.513500 5.402527 7.580683 6.645741 7.646080 38 H 6.939615 5.451587 7.836918 6.549307 7.673664 39 H 8.748874 7.035230 9.653145 8.124315 9.382678 40 H 11.165617 10.300509 12.411601 11.636281 12.636397 41 H 11.170086 9.490868 12.115492 10.579410 11.854319 42 H 9.294567 8.828373 10.487297 10.075426 10.852131 43 H 2.895649 4.317498 4.228803 5.310495 5.281931 44 H 9.885600 8.697405 10.707706 9.616537 10.590758 45 H 1.085547 3.404003 2.131123 3.874078 3.391441 46 H 3.393818 1.084536 3.873415 2.146571 3.400134 47 H 2.146421 3.873689 1.084749 3.409851 2.159224 48 H 3.873457 2.147838 3.409901 1.084887 2.157878 31 32 33 34 35 31 C 0.000000 32 H 9.786487 0.000000 33 H 8.531368 3.308463 0.000000 34 H 10.055569 2.565775 1.776913 0.000000 35 H 8.218004 3.060386 4.285090 4.715683 0.000000 36 H 9.944368 2.497162 4.738186 4.512067 1.773216 37 H 8.938105 2.486856 4.909607 4.843706 1.770710 38 H 8.858784 4.030335 2.562120 3.492052 3.462986 39 H 10.539550 4.311529 4.501963 4.649525 3.455629 40 H 13.994709 4.536429 6.137754 4.703191 6.437800 41 H 13.003168 5.810891 6.568254 6.199634 5.486523 42 H 12.166604 4.687375 3.653510 2.545404 6.700906 43 H 6.609722 5.157116 4.580354 5.194997 5.962683 44 H 11.641922 6.872699 4.781964 5.186720 7.114647 45 H 4.580309 6.826573 5.866748 6.927091 6.728549 46 H 4.594655 5.576900 4.798523 6.179566 3.693152 47 H 2.673775 8.944692 7.747082 9.057872 8.201940 48 H 2.673181 8.050757 6.991809 8.520151 5.982970 36 37 38 39 40 36 H 0.000000 37 H 1.771232 0.000000 38 H 3.966742 4.803484 0.000000 39 H 3.115787 4.647342 2.383859 0.000000 40 H 4.944613 6.181624 6.000471 4.952995 0.000000 41 H 4.478977 6.245374 4.721142 2.499512 4.300056 42 H 6.169732 6.988728 4.551281 5.276163 4.202770 43 H 6.856435 5.697852 6.554516 8.253755 9.369188 44 H 7.138813 8.290586 3.745341 4.557104 6.666476 45 H 8.020215 6.788402 7.387709 9.222472 11.179199 46 H 5.428372 4.721901 4.639601 6.052633 9.562494 47 H 9.734166 8.526505 8.830672 10.696252 13.303648 48 H 7.754481 7.008851 6.717681 8.137066 11.996930 41 42 43 44 45 41 H 0.000000 42 H 6.044671 0.000000 43 H 10.422886 7.521475 0.000000 44 H 5.471772 4.164247 9.277607 0.000000 45 H 11.586193 9.216179 2.218888 10.207956 0.000000 46 H 8.492797 8.335678 4.797607 8.036173 4.297058 47 H 13.156222 11.257704 4.673075 11.579332 2.455273 48 H 10.548245 10.569302 6.335479 9.733414 4.958929 46 47 48 46 H 0.000000 47 H 4.958163 0.000000 48 H 2.479864 4.304909 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2926813 0.0607137 0.0594517 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.0493910171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= 0.000070 0.000326 0.000357 Rot= 1.000000 0.000004 -0.000047 0.000015 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3419 3125. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1465 488. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28828952 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019798 0.000003233 -0.000025495 2 9 -0.000032494 -0.000036645 0.000049215 3 9 0.000103304 0.000029989 0.000035781 4 8 -0.000015891 0.000022712 0.000029655 5 7 0.000078906 -0.000111237 0.000120315 6 7 -0.000095395 -0.000030414 0.000092378 7 7 -0.000186936 0.000077189 -0.000003169 8 7 0.000279344 -0.000114351 -0.000027621 9 7 -0.000035902 -0.000007530 0.000039705 10 6 0.000029693 0.000074000 -0.000035299 11 6 0.000019327 -0.000074532 -0.000007978 12 6 0.000029079 0.000028079 0.000083894 13 6 -0.000062697 0.000035491 0.000018209 14 6 -0.000013912 -0.000097203 -0.000067758 15 6 -0.000029143 0.000053964 0.000009550 16 6 -0.000074653 0.000001278 -0.000044609 17 6 -0.000064844 0.000022083 -0.000075636 18 6 -0.000038014 -0.000012589 0.000049985 19 6 0.000094378 0.000013332 0.000073470 20 6 0.000036107 -0.000016387 0.000026463 21 6 -0.000137129 -0.000149512 0.000128215 22 6 0.000092442 0.000011648 -0.000017196 23 6 -0.000140036 -0.000030738 -0.000104340 24 6 0.000073191 -0.000012980 0.000074754 25 6 -0.000046902 0.000252159 -0.000217576 26 6 0.000048785 0.000029787 0.000000431 27 6 0.000058777 0.000008693 -0.000205183 28 6 -0.000076507 -0.000031456 0.000072716 29 6 -0.000060794 -0.000012145 0.000050372 30 6 0.000006261 0.000012740 -0.000037637 31 6 0.000001504 0.000004482 -0.000044593 32 1 -0.000016885 -0.000004989 0.000015783 33 1 0.000010583 0.000013543 -0.000014151 34 1 0.000043839 0.000035860 -0.000031916 35 1 0.000005752 0.000017904 0.000011007 36 1 0.000039647 -0.000013550 0.000009735 37 1 0.000001903 0.000011097 -0.000017650 38 1 0.000010058 0.000030815 -0.000045217 39 1 0.000026383 0.000021041 0.000033216 40 1 -0.000017803 -0.000004214 -0.000002932 41 1 -0.000013605 0.000003034 -0.000015073 42 1 0.000012898 -0.000074862 0.000006861 43 1 0.000032501 -0.000026994 0.000002593 44 1 0.000008139 0.000024031 -0.000019222 45 1 -0.000008041 0.000010591 0.000022409 46 1 0.000034751 0.000011705 0.000014086 47 1 0.000011853 -0.000003829 0.000025890 48 1 -0.000002025 0.000005677 -0.000036438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279344 RMS 0.000065240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253019 RMS 0.000050882 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= -3.01D-06 DEPred=-5.25D-06 R= 5.73D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 5.0454D-01 6.7960D-02 Trust test= 5.73D-01 RLast= 2.27D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 0 0 Eigenvalues --- 0.00327 0.00402 0.00505 0.00673 0.00820 Eigenvalues --- 0.00936 0.01097 0.01285 0.01472 0.01593 Eigenvalues --- 0.01677 0.01702 0.01759 0.01801 0.01948 Eigenvalues --- 0.02041 0.02044 0.02120 0.02127 0.02148 Eigenvalues --- 0.02166 0.02170 0.02173 0.02185 0.02208 Eigenvalues --- 0.02214 0.02222 0.02231 0.02244 0.02257 Eigenvalues --- 0.02261 0.02273 0.02324 0.02396 0.02458 Eigenvalues --- 0.02490 0.02594 0.02894 0.03889 0.04930 Eigenvalues --- 0.04946 0.05395 0.05476 0.05646 0.05683 Eigenvalues --- 0.05938 0.06582 0.07457 0.09267 0.12698 Eigenvalues --- 0.14802 0.15965 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16008 0.16031 0.16176 0.16934 Eigenvalues --- 0.17310 0.18929 0.19754 0.21870 0.22190 Eigenvalues --- 0.22339 0.22555 0.23233 0.23414 0.23708 Eigenvalues --- 0.24052 0.24540 0.24664 0.24818 0.24917 Eigenvalues --- 0.24991 0.25000 0.25000 0.25219 0.26095 Eigenvalues --- 0.27608 0.28040 0.28419 0.29246 0.29967 Eigenvalues --- 0.31432 0.31869 0.32806 0.33151 0.34148 Eigenvalues --- 0.34326 0.34525 0.34573 0.34792 0.35180 Eigenvalues --- 0.35299 0.35376 0.35378 0.35482 0.35533 Eigenvalues --- 0.35617 0.35684 0.35772 0.35899 0.36000 Eigenvalues --- 0.36652 0.39215 0.41423 0.41639 0.42227 Eigenvalues --- 0.42842 0.42900 0.44134 0.44956 0.45702 Eigenvalues --- 0.46453 0.46704 0.46826 0.47052 0.47415 Eigenvalues --- 0.47552 0.48044 0.48469 0.49056 0.51692 Eigenvalues --- 0.52118 0.52829 0.54432 0.55415 0.59074 Eigenvalues --- 0.61139 0.64198 1.21856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.86317575D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93556 0.35028 -0.05545 -0.10036 -0.14339 RFO-DIIS coefs: 0.01336 Iteration 1 RMS(Cart)= 0.00587751 RMS(Int)= 0.00000710 Iteration 2 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31860 0.00001 -0.00054 0.00022 -0.00032 3.31828 R2 3.23252 0.00006 -0.00010 0.00024 0.00014 3.23266 R3 2.56486 0.00004 -0.00021 0.00017 -0.00004 2.56482 R4 2.53983 -0.00011 0.00032 -0.00030 0.00003 2.53986 R5 2.66786 0.00003 0.00004 0.00016 0.00020 2.66806 R6 1.84063 0.00003 0.00002 -0.00002 0.00000 1.84063 R7 2.57181 0.00021 -0.00033 0.00050 0.00016 2.57197 R8 2.73807 -0.00007 0.00031 -0.00033 -0.00002 2.73805 R9 2.54316 -0.00007 -0.00001 -0.00017 -0.00017 2.54299 R10 2.45876 -0.00007 0.00017 -0.00017 0.00000 2.45876 R11 2.60373 0.00004 -0.00022 0.00015 -0.00008 2.60366 R12 2.50943 -0.00002 0.00011 -0.00010 0.00001 2.50944 R13 2.50410 0.00006 -0.00010 0.00018 0.00008 2.50418 R14 2.56154 0.00002 -0.00016 0.00013 -0.00003 2.56151 R15 2.20985 -0.00005 -0.00002 -0.00004 -0.00006 2.20980 R16 2.94435 0.00015 -0.00084 0.00082 -0.00002 2.94433 R17 2.92132 -0.00000 -0.00016 0.00014 -0.00002 2.92130 R18 2.89007 0.00013 -0.00019 0.00014 -0.00005 2.89002 R19 2.88142 0.00009 -0.00018 0.00025 0.00007 2.88149 R20 2.83702 0.00003 -0.00009 0.00016 0.00007 2.83710 R21 2.07092 0.00002 0.00007 0.00009 0.00016 2.07108 R22 2.06699 0.00001 -0.00001 0.00003 0.00001 2.06701 R23 2.06131 -0.00006 0.00010 -0.00009 0.00001 2.06131 R24 2.63624 0.00007 0.00015 -0.00011 0.00004 2.63629 R25 2.63909 0.00005 -0.00025 0.00011 -0.00014 2.63896 R26 2.06160 -0.00000 0.00002 -0.00007 -0.00005 2.06155 R27 2.06559 -0.00004 0.00005 -0.00005 -0.00000 2.06558 R28 2.06396 -0.00001 0.00005 -0.00004 0.00001 2.06398 R29 2.61746 -0.00005 0.00012 -0.00012 -0.00001 2.61746 R30 2.62880 -0.00001 0.00013 -0.00006 0.00007 2.62888 R31 2.04993 0.00000 0.00002 0.00001 0.00003 2.04995 R32 2.60161 -0.00005 0.00014 -0.00013 0.00000 2.60162 R33 2.76625 0.00006 -0.00013 0.00018 0.00006 2.76631 R34 2.62164 0.00006 -0.00017 0.00018 0.00002 2.62165 R35 2.04607 0.00001 -0.00004 0.00004 -0.00000 2.04607 R36 2.62033 -0.00001 -0.00016 0.00009 -0.00008 2.62025 R37 2.04779 0.00002 -0.00008 0.00007 -0.00001 2.04778 R38 2.04349 0.00003 -0.00002 0.00011 0.00009 2.04358 R39 2.04229 0.00002 -0.00006 0.00008 0.00002 2.04230 R40 2.65402 -0.00001 -0.00004 -0.00002 -0.00006 2.65396 R41 2.65275 0.00015 -0.00042 0.00041 -0.00001 2.65274 R42 2.04272 0.00003 -0.00008 0.00015 0.00008 2.04280 R43 2.61447 -0.00009 0.00015 -0.00020 -0.00005 2.61442 R44 2.05139 0.00002 0.00002 0.00006 0.00008 2.05147 R45 2.61672 -0.00009 0.00023 -0.00022 0.00001 2.61674 R46 2.04948 -0.00004 0.00012 -0.00012 -0.00000 2.04948 R47 2.65451 0.00007 -0.00021 0.00019 -0.00002 2.65449 R48 2.04988 0.00002 -0.00003 0.00007 0.00004 2.04992 R49 2.65232 0.00001 -0.00008 0.00003 -0.00005 2.65227 R50 2.05014 0.00004 -0.00008 0.00012 0.00004 2.05018 R51 2.69018 -0.00003 0.00019 -0.00010 0.00010 2.69027 A1 1.55758 0.00004 -0.00007 0.00018 0.00011 1.55769 A2 1.86456 0.00009 -0.00050 0.00059 0.00009 1.86465 A3 2.09097 0.00019 0.00003 0.00025 0.00028 2.09125 A4 1.91190 -0.00002 0.00001 -0.00002 -0.00001 1.91190 A5 2.26839 -0.00017 -0.00011 -0.00029 -0.00040 2.26799 A6 1.95088 0.00007 -0.00025 0.00034 0.00009 1.95097 A7 1.77980 0.00014 -0.00071 0.00100 0.00029 1.78009 A8 1.78460 0.00025 -0.00114 0.00163 0.00048 1.78508 A9 1.86388 0.00006 -0.00102 0.00143 0.00041 1.86429 A10 1.89932 -0.00000 -0.00037 0.00033 -0.00004 1.89928 A11 1.93339 -0.00004 0.00032 -0.00043 -0.00010 1.93328 A12 1.92281 -0.00008 0.00052 -0.00059 -0.00007 1.92274 A13 1.91521 0.00002 0.00057 -0.00062 -0.00005 1.91516 A14 1.92820 0.00004 -0.00005 -0.00008 -0.00013 1.92807 A15 1.93747 0.00008 -0.00030 0.00050 0.00020 1.93768 A16 1.95764 -0.00001 -0.00024 0.00026 0.00002 1.95766 A17 1.85025 -0.00004 0.00042 -0.00054 -0.00013 1.85012 A18 1.92975 -0.00003 -0.00009 0.00019 0.00010 1.92985 A19 1.90673 0.00000 0.00010 -0.00015 -0.00005 1.90668 A20 1.87881 -0.00000 0.00016 -0.00033 -0.00017 1.87864 A21 1.93327 -0.00002 -0.00011 -0.00002 -0.00013 1.93314 A22 1.89998 0.00005 0.00024 0.00008 0.00033 1.90031 A23 1.87562 -0.00004 -0.00032 0.00001 -0.00031 1.87531 A24 1.89777 0.00001 0.00008 0.00013 0.00021 1.89798 A25 1.95636 0.00001 -0.00007 -0.00006 -0.00012 1.95624 A26 1.89988 -0.00001 0.00018 -0.00014 0.00004 1.89992 A27 2.14057 0.00011 -0.00006 -0.00004 -0.00010 2.14047 A28 2.11291 -0.00008 0.00003 -0.00002 0.00000 2.11291 A29 2.02966 -0.00002 0.00004 0.00006 0.00010 2.02976 A30 1.92620 -0.00004 0.00020 -0.00036 -0.00016 1.92604 A31 1.93240 0.00003 -0.00012 0.00017 0.00005 1.93244 A32 1.92725 0.00001 0.00005 0.00004 0.00009 1.92733 A33 1.89482 0.00001 -0.00009 0.00013 0.00004 1.89486 A34 1.89199 0.00000 -0.00006 0.00004 -0.00002 1.89197 A35 1.89013 -0.00002 0.00002 -0.00001 0.00001 1.89013 A36 1.98701 -0.00006 0.00029 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A55 2.13668 0.00001 0.00003 0.00003 0.00006 2.13673 A56 2.21452 0.00012 -0.00072 0.00094 0.00021 2.21474 A57 1.92811 -0.00004 0.00000 -0.00014 -0.00014 1.92797 A58 2.10448 0.00004 -0.00015 0.00024 0.00009 2.10457 A59 2.25058 0.00000 0.00015 -0.00011 0.00004 2.25062 A60 2.06822 -0.00000 -0.00009 0.00003 -0.00006 2.06815 A61 2.08411 0.00001 -0.00001 0.00005 0.00004 2.08415 A62 2.13086 -0.00001 0.00010 -0.00007 0.00003 2.13089 A63 2.12189 -0.00010 0.00045 -0.00047 -0.00003 2.12186 A64 2.09149 0.00007 -0.00025 0.00031 0.00006 2.09156 A65 2.06980 0.00002 -0.00020 0.00016 -0.00004 2.06977 A66 2.01631 -0.00024 0.00115 -0.00166 -0.00051 2.01580 A67 2.11517 0.00011 -0.00047 0.00073 0.00026 2.11543 A68 2.15166 0.00013 -0.00068 0.00093 0.00026 2.15192 A69 2.11165 -0.00002 0.00010 -0.00008 0.00002 2.11167 A70 2.09729 0.00000 -0.00002 -0.00000 -0.00002 2.09727 A71 2.07424 0.00001 -0.00009 0.00009 0.00000 2.07424 A72 2.11113 -0.00002 0.00009 -0.00012 -0.00004 2.11109 A73 2.07290 0.00002 -0.00008 0.00008 0.00001 2.07291 A74 2.09915 0.00000 -0.00001 0.00004 0.00003 2.09919 A75 2.09271 -0.00000 0.00015 -0.00006 0.00009 2.09280 A76 2.10038 -0.00001 0.00004 -0.00005 -0.00002 2.10037 A77 2.09009 0.00002 -0.00019 0.00012 -0.00007 2.09001 A78 2.09301 -0.00001 0.00019 -0.00007 0.00011 2.09313 A79 2.10077 0.00000 -0.00004 0.00000 -0.00004 2.10073 A80 2.08940 0.00001 -0.00015 0.00007 -0.00008 2.08933 A81 2.08806 0.00003 -0.00033 0.00018 -0.00015 2.08791 A82 2.09705 -0.00001 0.00021 -0.00014 0.00007 2.09712 A83 2.09808 -0.00002 0.00012 -0.00004 0.00008 2.09816 A84 3.14236 -0.00004 -0.00101 0.00186 0.00086 3.14322 A85 3.14203 -0.00000 0.00002 -0.00012 -0.00011 3.14193 D1 0.00737 -0.00000 0.00019 -0.00024 -0.00005 0.00732 D2 -3.12943 -0.00002 0.00077 -0.00115 -0.00038 -3.12981 D3 -0.00670 -0.00000 -0.00016 0.00029 0.00013 -0.00657 D4 3.14102 0.00002 -0.00033 0.00091 0.00058 -3.14158 D5 -2.87499 0.00003 0.00014 -0.00203 -0.00189 -2.87688 D6 -0.79970 -0.00004 -0.00001 -0.00175 -0.00177 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D25 3.12900 -0.00002 -0.00007 -0.00031 -0.00038 3.12863 D26 0.01745 0.00003 0.00013 0.00038 0.00051 0.01796 D27 -3.13522 0.00001 0.00011 0.00076 0.00087 -3.13435 D28 -0.00821 -0.00001 0.00003 -0.00001 0.00002 -0.00819 D29 -3.14101 -0.00001 -0.00006 -0.00005 -0.00012 -3.14113 D30 -0.94987 0.00002 0.00193 0.00033 0.00227 -0.94760 D31 1.21868 0.00003 0.00141 0.00115 0.00257 1.22124 D32 -3.01857 -0.00001 0.00173 0.00056 0.00229 -3.01627 D33 -3.00982 0.00003 0.00269 -0.00057 0.00212 -3.00770 D34 -0.84127 0.00003 0.00217 0.00025 0.00242 -0.83885 D35 1.20467 0.00000 0.00248 -0.00034 0.00214 1.20682 D36 1.14667 0.00002 0.00204 0.00032 0.00236 1.14903 D37 -2.96797 0.00003 0.00152 0.00114 0.00266 -2.96531 D38 -0.92202 -0.00000 0.00183 0.00055 0.00238 -0.91964 D39 1.27709 0.00006 0.00417 -0.00027 0.00390 1.28099 D40 -0.81004 0.00001 0.00388 -0.00044 0.00344 -0.80660 D41 -2.91132 0.00000 0.00364 -0.00031 0.00333 -2.90799 D42 -2.96812 0.00009 0.00301 0.00132 0.00433 -2.96379 D43 1.22794 0.00004 0.00273 0.00115 0.00387 1.23181 D44 -0.87334 0.00003 0.00249 0.00127 0.00376 -0.86958 D45 -0.84914 0.00009 0.00404 0.00010 0.00413 -0.84500 D46 -2.93627 0.00003 0.00375 -0.00007 0.00368 -2.93259 D47 1.24564 0.00003 0.00351 0.00005 0.00357 1.24921 D48 -3.05662 0.00001 0.00139 -0.00061 0.00078 -3.05584 D49 0.07393 0.00001 0.00114 -0.00041 0.00074 0.07466 D50 1.17286 -0.00006 0.00210 -0.00173 0.00037 1.17323 D51 -1.97977 -0.00005 0.00185 -0.00152 0.00033 -1.97945 D52 -0.95061 0.00001 0.00111 -0.00053 0.00057 -0.95004 D53 2.17994 0.00001 0.00086 -0.00033 0.00053 2.18047 D54 1.11819 0.00001 -0.00167 0.00087 -0.00080 1.11739 D55 -0.98022 0.00000 -0.00161 0.00083 -0.00077 -0.98099 D56 -3.07345 -0.00001 -0.00159 0.00072 -0.00087 -3.07431 D57 -1.06612 -0.00001 -0.00108 0.00003 -0.00105 -1.06716 D58 3.11865 -0.00002 -0.00101 -0.00000 -0.00102 3.11764 D59 1.02543 -0.00002 -0.00099 -0.00012 -0.00111 1.02432 D60 -3.13072 0.00001 -0.00128 0.00041 -0.00086 -3.13159 D61 1.05405 0.00000 -0.00121 0.00038 -0.00083 1.05322 D62 -1.03917 -0.00000 -0.00119 0.00026 -0.00093 -1.04010 D63 1.78513 -0.00005 -0.00107 -0.00127 -0.00233 1.78280 D64 -1.35110 -0.00008 -0.00041 -0.00229 -0.00270 -1.35380 D65 -2.32522 0.00002 -0.00170 -0.00028 -0.00198 -2.32719 D66 0.82174 -0.00000 -0.00104 -0.00130 -0.00234 0.81939 D67 -0.24366 0.00000 -0.00154 -0.00055 -0.00208 -0.24574 D68 2.90329 -0.00002 -0.00088 -0.00157 -0.00245 2.90084 D69 -0.00117 -0.00000 -0.00037 0.00024 -0.00013 -0.00130 D70 3.12790 0.00000 -0.00037 0.00023 -0.00014 3.12776 D71 -3.13221 -0.00001 -0.00013 0.00004 -0.00009 -3.13230 D72 -0.00314 0.00000 -0.00013 0.00003 -0.00010 -0.00324 D73 -3.13024 -0.00001 0.00059 -0.00061 -0.00002 -3.13026 D74 0.01767 -0.00001 0.00092 -0.00094 -0.00002 0.01765 D75 0.00098 -0.00001 0.00036 -0.00042 -0.00006 0.00092 D76 -3.13430 -0.00001 0.00069 -0.00075 -0.00006 -3.13435 D77 3.13262 0.00001 -0.00017 0.00031 0.00014 3.13276 D78 -0.00677 0.00001 -0.00015 0.00022 0.00007 -0.00670 D79 0.00334 0.00001 -0.00017 0.00032 0.00015 0.00349 D80 -3.13605 0.00000 -0.00015 0.00022 0.00007 -3.13598 D81 0.00079 0.00001 -0.00027 0.00043 0.00016 0.00095 D82 -3.14052 0.00000 -0.00004 -0.00002 -0.00006 -3.14058 D83 3.13594 0.00001 -0.00061 0.00076 0.00015 3.13610 D84 -0.00536 0.00000 -0.00038 0.00031 -0.00007 -0.00543 D85 0.00511 0.00000 0.00011 -0.00029 -0.00018 0.00493 D86 3.13992 -0.00002 0.00029 -0.00098 -0.00069 3.13924 D87 -3.13505 0.00002 -0.00007 0.00046 0.00039 -3.13466 D88 -0.00024 -0.00001 0.00012 -0.00023 -0.00011 -0.00035 D89 -3.10176 -0.00004 -0.00234 -0.00105 -0.00338 -3.10514 D90 0.03936 -0.00004 -0.00223 -0.00116 -0.00339 0.03597 D91 0.03835 -0.00005 -0.00215 -0.00184 -0.00399 0.03436 D92 -3.10372 -0.00005 -0.00205 -0.00194 -0.00399 -3.10771 D93 3.14107 0.00001 -0.00017 0.00033 0.00016 3.14123 D94 -0.00136 -0.00000 0.00027 -0.00031 -0.00004 -0.00140 D95 -0.00274 0.00001 -0.00019 0.00042 0.00023 -0.00251 D96 3.13801 -0.00000 0.00025 -0.00021 0.00003 3.13805 D97 3.14015 -0.00001 0.00038 -0.00069 -0.00031 3.13984 D98 -0.00060 -0.00000 -0.00006 -0.00005 -0.00010 -0.00071 D99 -0.00172 -0.00000 0.00016 -0.00025 -0.00009 -0.00181 D100 3.14071 0.00001 -0.00029 0.00040 0.00011 3.14082 D101 -3.14094 -0.00001 0.00001 -0.00023 -0.00022 -3.14116 D102 0.00405 -0.00001 -0.00015 -0.00031 -0.00046 0.00359 D103 0.00112 -0.00000 -0.00009 -0.00012 -0.00021 0.00091 D104 -3.13707 -0.00001 -0.00025 -0.00020 -0.00045 -3.13753 D105 3.14154 0.00001 -0.00004 0.00022 0.00018 -3.14146 D106 0.00062 0.00000 0.00001 0.00017 0.00018 0.00080 D107 -0.00051 0.00000 0.00006 0.00012 0.00017 -0.00034 D108 -3.14143 0.00000 0.00011 0.00006 0.00017 -3.14126 D109 -0.00098 0.00000 0.00007 0.00004 0.00010 -0.00087 D110 -3.14073 0.00000 -0.00004 0.00003 -0.00001 -3.14074 D111 3.13726 0.00001 0.00022 0.00012 0.00034 3.13760 D112 -0.00249 0.00001 0.00011 0.00012 0.00023 -0.00226 D113 -0.00022 -0.00000 0.00000 -0.00003 -0.00003 -0.00025 D114 -3.14148 -0.00000 0.00003 -0.00012 -0.00008 -3.14156 D115 3.14069 0.00000 -0.00005 0.00003 -0.00003 3.14066 D116 -0.00057 -0.00000 -0.00002 -0.00006 -0.00008 -0.00065 D117 0.00022 0.00000 -0.00000 0.00005 0.00005 0.00027 D118 -3.14048 0.00000 -0.00010 0.00008 -0.00002 -3.14050 D119 3.13998 0.00000 0.00010 0.00005 0.00016 3.14014 D120 -0.00072 0.00000 0.00001 0.00008 0.00009 -0.00063 D121 0.00038 -0.00000 -0.00003 -0.00006 -0.00008 0.00029 D122 3.14108 -0.00000 0.00007 -0.00008 -0.00001 3.14106 D123 -3.14155 0.00000 -0.00006 0.00003 -0.00003 -3.14158 D124 -0.00085 0.00000 0.00004 0.00000 0.00004 -0.00081 Item Value Threshold Converged? Maximum Force 0.000253 0.000002 NO RMS Force 0.000051 0.000001 NO Maximum Displacement 0.034004 0.000006 NO RMS Displacement 0.005878 0.000004 NO Predicted change in Energy=-2.242762D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759201 -1.452292 2.595954 2 9 0 -3.559098 -1.039707 1.723917 3 9 0 -6.949556 -0.997477 -1.512835 4 8 0 -0.807270 0.386162 -1.201397 5 7 0 -2.252456 1.999388 0.853013 6 7 0 1.599706 -1.024703 0.201334 7 7 0 -2.029133 2.784578 -0.236023 8 7 0 -3.927864 3.420224 0.832254 9 7 0 8.786504 0.603523 -1.736200 10 6 0 -1.522881 -0.149964 -0.108756 11 6 0 -0.842815 -1.503827 0.254778 12 6 0 -1.425337 0.831869 1.081305 13 6 0 -2.985560 -0.391386 -0.484437 14 6 0 -0.759609 -2.418356 -0.962512 15 6 0 0.516126 -1.309830 0.862746 16 6 0 -3.938321 -0.822386 0.438973 17 6 0 -3.440141 -0.174602 -1.786936 18 6 0 2.688625 -0.894963 1.035447 19 6 0 -5.271578 -1.033155 0.128332 20 6 0 -4.767568 -0.373581 -2.152477 21 6 0 -3.390329 2.384174 1.459698 22 6 0 2.415754 -1.089781 2.370713 23 6 0 -5.661675 -0.800707 -1.182563 24 6 0 3.996360 -0.575838 0.460208 25 6 0 -3.063065 3.616768 -0.192855 26 6 0 5.146584 -0.475027 1.259712 27 6 0 4.118366 -0.363604 -0.922053 28 6 0 6.376547 -0.172243 0.703327 29 6 0 5.344031 -0.060611 -1.490717 30 6 0 6.486304 0.038106 -0.681185 31 6 0 7.749590 0.348655 -1.259451 32 1 0 -1.482559 -1.969272 1.013223 33 1 0 -0.384706 1.150986 1.189365 34 1 0 -1.753393 0.376477 2.016636 35 1 0 -0.117870 -1.976365 -1.726009 36 1 0 -1.751237 -2.580780 -1.392713 37 1 0 -0.344160 -3.388879 -0.682501 38 1 0 -1.063625 1.323022 -1.274144 39 1 0 -2.718861 0.154412 -2.527388 40 1 0 -5.975227 -1.363540 0.882016 41 1 0 -5.108757 -0.202978 -3.166752 42 1 0 -3.771341 1.891497 2.343755 43 1 0 3.088849 -1.046175 3.215130 44 1 0 -3.184784 4.397526 -0.930530 45 1 0 5.082211 -0.637914 2.331080 46 1 0 3.231931 -0.440427 -1.542173 47 1 0 7.258383 -0.097764 1.330660 48 1 0 5.427299 0.101587 -2.560195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424747 0.000000 3 F 8.747225 4.687595 0.000000 4 O 4.500402 4.261821 6.303897 0.000000 5 N 4.901226 3.420802 6.053196 2.985241 0.000000 6 N 2.573614 5.378824 8.719461 3.122776 4.940544 7 N 5.809128 4.561503 6.335988 2.859597 1.361027 8 N 6.987177 4.563117 5.843470 4.804100 2.196861 9 N 9.350483 12.926195 15.818871 9.611127 11.424146 10 C 3.770864 2.880367 5.669084 1.411875 2.465156 11 C 2.837291 3.122815 6.377549 2.386161 3.823282 12 C 3.504820 2.910100 6.371269 2.406530 1.448911 13 C 4.963625 2.371939 4.139832 2.421479 2.835845 14 C 3.987824 4.117610 6.374731 2.815077 5.004117 15 C 1.755959 4.173971 7.840749 2.981350 4.314634 16 C 5.207308 1.357247 3.592736 3.735623 3.313001 17 C 6.202959 3.617824 3.615003 2.754872 3.620243 18 C 2.543320 6.287209 9.969894 4.343505 5.729296 19 C 6.529559 2.340624 2.347405 4.869567 4.340113 20 C 7.365893 4.114675 2.357851 4.143153 4.581456 21 C 5.764386 3.438205 5.739304 4.212561 1.345690 22 C 1.710647 6.009968 10.139008 5.032520 5.799876 23 C 7.478597 3.595216 1.344036 4.997426 4.858691 24 C 3.976026 7.674444 11.130308 5.173127 6.770066 25 C 6.934158 5.059923 6.175631 4.067258 2.089700 26 C 4.689320 8.736318 12.420812 6.499776 7.812422 27 C 4.984536 8.148726 11.101789 4.990198 7.022960 28 C 6.064251 10.025525 13.534305 7.452987 8.899331 29 C 6.297486 9.516208 12.329254 6.174287 8.212386 30 C 6.764661 10.385389 13.501349 7.320382 9.086601 31 C 8.183709 11.777711 14.762831 8.557139 10.355113 32 H 2.792453 2.383525 6.100279 3.302821 4.045822 33 H 3.172392 3.893796 7.417212 2.545439 2.078801 34 H 3.161192 2.313403 6.430010 3.354247 2.058379 35 H 4.441089 4.961993 6.904752 2.516351 5.197541 36 H 4.846158 3.918756 5.435421 3.119362 5.125665 37 H 3.964347 4.652450 7.073862 3.838575 5.918854 38 H 5.099286 4.560509 6.331341 0.974021 2.528950 39 H 6.397425 4.495054 4.500549 2.337977 3.879250 40 H 6.949675 2.579020 2.611250 5.840363 5.016886 41 H 8.318804 5.198096 2.599079 4.765763 5.400684 42 H 5.636519 3.003532 5.772392 4.860026 2.130953 43 H 2.444498 6.813147 11.096198 6.061109 6.586698 44 H 7.887425 6.062153 6.604441 4.670865 3.130707 45 H 4.407016 8.671927 12.635996 6.943566 7.933309 46 H 4.925683 7.559402 10.196756 4.136970 6.462826 47 H 6.758334 10.865533 14.517592 8.467601 9.751013 48 H 7.126819 10.020554 12.469621 6.387266 8.615700 6 7 8 9 10 6 N 0.000000 7 N 5.279240 0.000000 8 N 7.121059 2.269459 0.000000 9 N 7.619398 11.134879 13.273505 0.000000 10 C 3.257587 2.980608 4.406324 10.464212 0.000000 11 C 2.489644 4.476455 5.839288 10.056277 1.558073 12 C 3.656788 2.431665 3.608913 10.595856 1.545884 13 C 4.679321 3.326140 4.141254 11.880162 1.529331 14 C 2.977108 5.404627 6.880992 10.042839 2.541079 15 C 1.301119 4.944675 6.490253 8.877758 2.539026 16 C 5.546814 4.136521 4.260812 12.987908 2.566419 17 C 5.484155 3.626709 4.474462 12.251486 2.548094 18 C 1.377797 6.116608 7.901902 6.863790 4.427303 19 C 6.871678 5.022080 4.704642 14.275324 3.858623 20 C 6.819572 4.598454 4.899661 13.595620 3.841196 21 C 6.172874 2.211028 1.325153 12.714548 3.516997 22 C 2.318702 6.446918 7.934009 7.766626 4.748038 23 C 7.395472 5.190912 4.988171 14.526812 4.325060 24 C 2.452029 6.934241 8.882582 5.400054 5.564810 25 C 6.590909 1.327938 1.355491 12.323711 4.070321 26 C 3.742012 8.022043 9.884398 4.836091 6.816167 27 C 2.835965 6.940708 9.062934 4.836288 5.703574 28 C 4.878206 8.959946 10.913448 3.515821 7.941092 29 C 4.220484 8.002057 10.172535 3.514534 7.005161 30 C 5.078114 8.958457 11.053693 2.593004 8.031818 31 C 6.468468 10.129391 12.254498 1.169375 9.356892 32 H 3.324415 4.945548 5.921059 10.937653 2.137837 33 H 3.106078 2.721121 4.222671 9.642081 2.161720 34 H 4.062253 3.308996 3.923708 11.190386 2.201719 35 H 2.751432 5.342243 7.084063 9.270588 2.815192 36 H 4.023826 5.495655 6.760195 11.013708 2.758543 37 H 3.185766 6.414830 7.842277 10.020907 3.494158 38 H 3.844760 2.036184 4.127837 9.887174 1.933580 39 H 5.242733 3.555819 4.838844 11.541278 2.715288 40 H 7.612999 5.833399 5.203707 15.120618 4.719934 41 H 7.551339 5.196032 5.523962 13.991969 4.713031 42 H 6.476291 3.238539 2.155491 13.266664 3.903581 43 H 3.361692 7.264906 8.652230 7.726606 5.754952 44 H 7.319360 2.102254 2.148185 12.583930 4.910896 45 H 4.100398 8.299077 9.994820 5.639656 7.058196 46 H 2.458729 6.307573 8.473795 5.655154 4.974664 47 H 5.844247 9.849891 11.736984 3.497512 8.898609 48 H 4.852323 8.258244 10.490050 3.495020 7.374133 11 12 13 14 15 11 C 0.000000 12 C 2.545183 0.000000 13 C 2.524940 2.526302 0.000000 14 C 1.524821 3.896709 3.048282 0.000000 15 C 1.501326 2.898952 3.862674 2.487547 0.000000 16 C 3.174971 3.076400 1.395063 3.823021 4.501031 17 C 3.561115 3.646811 1.396475 3.591568 4.895059 18 C 3.667592 4.461921 5.895763 4.266484 2.218489 19 C 4.455498 4.379503 2.452189 4.844233 5.840671 20 C 4.740887 4.804265 2.440947 4.654122 6.155123 21 C 4.801896 2.532592 3.412804 5.987661 5.409473 22 C 3.907287 4.484338 6.149296 4.791495 2.435359 23 C 5.077572 5.073162 2.795803 5.166766 6.527459 24 C 4.931631 5.635796 7.047950 5.295115 3.579499 25 C 5.599141 3.472938 4.019493 6.505460 6.180313 26 C 6.159645 6.702981 8.317502 6.602872 4.721824 27 C 5.224783 6.014586 7.117447 5.293230 4.130010 28 C 7.354829 7.875310 9.439696 7.664513 5.971939 29 C 6.588376 7.296312 8.396673 6.564479 5.514346 30 C 7.547820 8.144354 9.483638 7.656148 6.312186 31 C 8.919305 9.481135 10.788502 8.952708 7.718633 32 H 1.095970 2.802553 2.644187 2.151246 2.110035 33 H 2.851552 1.093813 3.456150 4.184654 2.640794 34 H 2.732917 1.090801 2.891922 4.204047 3.053818 35 H 2.161563 4.180510 3.503899 1.090923 2.747339 36 H 2.167783 4.227665 2.672446 1.093060 3.441415 37 H 2.163463 4.700497 4.000149 1.092209 2.729529 38 H 3.221402 2.433147 2.693820 3.766623 3.740831 39 H 3.742959 3.892919 2.131354 3.592581 4.909393 40 H 5.172500 5.055792 3.427883 5.631837 6.491603 41 H 5.621151 5.717035 3.426117 5.355527 7.007231 42 H 4.946546 2.867111 3.718559 6.211019 5.551959 43 H 4.942784 5.334617 7.142409 5.843475 3.496017 44 H 6.458772 4.456124 4.813768 7.234552 7.034663 45 H 6.337726 6.787517 8.548500 6.938630 4.843203 46 H 4.578581 5.494681 6.307013 4.492282 3.730294 47 H 8.292403 8.736898 10.407650 8.656326 6.866301 48 H 7.058028 7.794386 8.679170 6.868809 6.150467 16 17 18 19 20 16 C 0.000000 17 C 2.371177 0.000000 18 C 6.654131 6.785761 0.000000 19 C 1.385098 2.785593 8.012915 0.000000 20 C 2.757660 1.391141 8.125854 2.427169 0.000000 21 C 3.409429 4.134060 6.920000 4.121866 4.748664 22 C 6.646607 7.239828 1.376716 8.007906 8.518937 23 C 2.366390 2.385894 8.640369 1.387319 1.386578 24 C 7.938538 7.778959 1.463868 9.285147 9.147320 25 C 4.568519 4.130105 7.412583 5.157759 4.761127 26 C 9.128514 9.116149 2.503638 10.494267 10.485406 27 C 8.183708 7.610176 2.481594 9.472205 8.970722 28 C 10.338717 10.127625 3.772717 11.694042 11.505974 29 C 9.511365 8.789905 3.758834 10.782316 10.138062 30 C 10.519886 9.990108 4.270809 11.834303 11.357104 31 C 11.868582 11.214371 5.694428 13.167618 12.569740 32 H 2.770537 3.859256 4.307368 4.002001 4.833132 33 H 4.133457 4.466681 3.695262 5.456903 5.718539 34 H 2.949610 4.197138 4.723432 4.234428 5.198974 35 H 4.540337 3.779887 4.083074 5.557781 4.936646 36 H 3.351172 2.966059 5.333884 4.135399 3.814082 37 H 4.556598 4.597440 4.285878 5.521444 5.551521 38 H 3.975100 2.855462 4.932854 5.022488 4.167628 39 H 3.352687 1.084787 6.560174 3.870339 2.148612 40 H 2.153630 3.868273 8.677871 1.082735 3.412712 41 H 3.841203 2.165404 8.884621 3.401953 1.083638 42 H 3.319825 4.630450 7.155920 3.963888 5.132168 43 H 7.558984 8.270914 2.221274 8.912084 9.538704 44 H 5.448930 4.658647 8.146928 5.913391 5.173182 45 H 9.218682 9.476455 2.733860 10.592888 10.825446 46 H 7.448714 6.681850 2.673183 8.686287 8.023024 47 H 11.255504 11.143776 4.648157 12.622222 12.523251 48 H 9.877427 8.905375 4.628400 11.089716 10.214075 21 22 23 24 25 21 C 0.000000 22 C 6.827071 0.000000 23 C 4.720596 8.829168 0.000000 24 C 8.020213 2.532288 9.799332 0.000000 25 C 2.087420 7.664264 5.219807 8.236500 0.000000 26 C 9.005216 3.011591 11.085543 1.404416 9.287146 27 C 8.342872 3.777371 9.793270 1.403772 8.243061 28 C 10.124190 4.394308 12.201244 2.426373 10.211074 29 C 9.537870 4.954256 11.034867 2.426477 9.267515 30 C 10.374743 5.211103 12.187223 2.807050 10.209591 31 C 11.646240 6.610371 13.460646 4.230680 11.346000 32 H 4.774036 4.220560 4.863336 5.680320 5.929289 33 H 3.260001 3.776134 6.105863 4.765220 3.894127 34 H 2.649639 4.433629 5.186069 6.032331 4.134801 35 H 6.314429 4.897797 5.693091 4.864968 6.504451 36 H 5.955975 5.809498 4.301669 6.363016 6.447492 37 H 6.869957 4.714350 5.935038 5.297084 7.530690 38 H 3.743459 5.586830 5.065637 5.676010 3.229276 39 H 4.617311 7.204420 3.373568 7.386013 4.190040 40 H 4.589202 8.526413 2.162772 10.011540 5.868517 41 H 5.572288 9.384466 2.144762 9.808008 5.255415 42 H 1.081414 6.867961 4.822473 8.364967 3.148429 43 H 7.538473 1.080740 9.796512 2.938432 8.438214 44 H 3.131937 8.507336 5.763691 8.845187 1.081001 45 H 9.037491 2.704764 11.305012 2.164044 9.529853 46 H 7.800251 4.049504 8.908162 2.147608 7.609762 47 H 10.934886 5.051422 13.180984 3.409844 11.074798 48 H 9.955918 5.899374 11.210592 3.410180 9.489314 26 27 28 29 30 26 C 0.000000 27 C 2.414487 0.000000 28 C 1.383493 2.788882 0.000000 29 C 2.788475 1.384717 2.427423 0.000000 30 C 2.413553 2.413819 1.404694 1.403523 0.000000 31 C 3.714873 3.715769 2.451342 2.451060 1.423630 32 H 6.799932 6.139530 8.067893 7.517649 8.390672 33 H 5.765764 5.199012 6.906642 6.439661 7.207512 34 H 6.993402 6.607659 8.253593 7.928808 8.676712 35 H 6.235626 4.603590 7.164774 5.792913 6.983185 36 H 7.684367 6.292029 8.732428 7.530185 8.673057 37 H 6.512373 5.396648 7.578600 6.639737 7.641955 38 H 6.944070 5.460925 7.842344 6.558918 7.681408 39 H 8.752345 7.042237 9.657674 8.132106 9.389199 40 H 11.163637 10.302192 12.410376 11.638432 12.637166 41 H 11.173165 9.497593 12.119846 10.587263 11.860928 42 H 9.290047 8.831673 10.484734 10.079877 10.853783 43 H 2.895538 4.317648 4.228696 5.310572 5.282010 44 H 9.897001 8.718052 10.722468 9.639994 10.611157 45 H 1.085589 3.403985 2.131135 3.874011 3.391492 46 H 3.393767 1.084536 3.873345 2.146597 3.400183 47 H 2.146405 3.873641 1.084772 3.409735 2.159187 48 H 3.873367 2.147840 3.409784 1.084907 2.157823 31 32 33 34 35 31 C 0.000000 32 H 9.786236 0.000000 33 H 8.532714 3.312449 0.000000 34 H 10.051875 2.565682 1.776948 0.000000 35 H 8.217075 3.060363 4.283799 4.713617 0.000000 36 H 9.943091 2.496929 4.739263 4.513206 1.773215 37 H 8.933690 2.487312 4.910795 4.842436 1.770681 38 H 8.866925 4.030726 2.561133 3.492986 3.461876 39 H 10.546746 4.309802 4.500633 4.650762 3.456526 40 H 13.996003 4.535216 6.137689 4.705200 6.440961 41 H 13.010733 5.808726 6.567012 6.201754 5.489043 42 H 12.169441 4.681279 3.653802 2.544486 6.698596 43 H 6.609836 5.157352 4.582229 5.187257 5.963485 44 H 11.664565 6.871089 4.782721 5.186859 7.117951 45 H 4.580409 6.826820 5.864371 6.917611 6.729953 46 H 4.594761 5.576184 4.803536 6.179474 3.689724 47 H 2.673809 8.944685 7.745718 9.050280 8.202529 48 H 2.673202 8.050088 6.995701 8.519699 5.980188 36 37 38 39 40 36 H 0.000000 37 H 1.771240 0.000000 38 H 3.965670 4.803091 0.000000 39 H 3.115294 4.647335 2.382452 0.000000 40 H 4.949561 6.185356 5.999206 4.952992 0.000000 41 H 4.480413 6.246828 4.719506 2.499624 4.300023 42 H 6.167923 6.984710 4.554567 5.277614 4.193932 43 H 6.856651 5.697837 6.558179 8.255144 9.364914 44 H 7.139007 8.292091 3.750995 4.557527 6.652952 45 H 8.021058 6.789329 7.390142 9.224381 11.175565 46 H 5.425441 4.713897 4.651171 6.061056 9.565593 47 H 9.734238 8.525428 8.835126 10.700165 13.301575 48 H 7.751741 7.001345 6.728887 8.146397 12.000542 41 42 43 44 45 41 H 0.000000 42 H 6.044932 0.000000 43 H 10.423059 7.513416 0.000000 44 H 5.465071 4.164754 9.283256 0.000000 45 H 11.587543 9.207793 2.218493 10.214546 0.000000 46 H 8.500748 8.341710 4.797846 8.059412 4.297048 47 H 13.159937 11.253370 4.672871 11.592254 2.455265 48 H 10.557895 10.576742 6.335620 9.761090 4.958882 46 47 48 46 H 0.000000 47 H 4.958115 0.000000 48 H 2.479877 4.304807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932876 0.0606598 0.0594307 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.1891193674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= -0.000360 0.000099 0.000500 Rot= 1.000000 0.000029 -0.000009 0.000058 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 5.22D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1661 1499. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3119 590. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829196 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009543 -0.000015833 0.000045766 2 9 -0.000029204 0.000003011 0.000076417 3 9 0.000116724 0.000023228 0.000029764 4 8 -0.000001159 0.000069697 0.000061323 5 7 0.000137874 -0.000036980 -0.000037585 6 7 -0.000093541 -0.000007595 0.000034037 7 7 0.000049833 -0.000011153 -0.000007788 8 7 0.000075972 -0.000075881 0.000035170 9 7 0.000035311 0.000000532 0.000044959 10 6 -0.000004068 0.000101565 -0.000042859 11 6 0.000024904 -0.000105667 0.000013755 12 6 -0.000054705 0.000045627 0.000063396 13 6 -0.000041110 -0.000029891 0.000041363 14 6 -0.000011892 -0.000062360 -0.000041789 15 6 -0.000004246 0.000028683 -0.000058564 16 6 -0.000092156 -0.000020066 -0.000118442 17 6 -0.000092641 0.000005745 -0.000115092 18 6 -0.000010145 -0.000027829 0.000050189 19 6 0.000102279 0.000004101 0.000089011 20 6 0.000072287 0.000009443 0.000015518 21 6 -0.000182941 0.000039731 0.000081647 22 6 0.000048547 0.000017874 -0.000029648 23 6 -0.000169891 -0.000022933 -0.000080844 24 6 0.000044644 -0.000005671 0.000068902 25 6 -0.000018346 0.000036078 -0.000045805 26 6 0.000044839 0.000015938 0.000051676 27 6 0.000064498 0.000014888 -0.000191776 28 6 -0.000021716 -0.000024268 0.000090415 29 6 -0.000064207 -0.000005231 -0.000016898 30 6 0.000033996 0.000006828 0.000009795 31 6 -0.000123068 -0.000006724 -0.000069262 32 1 0.000012221 0.000033967 -0.000018478 33 1 -0.000001252 0.000001913 -0.000017716 34 1 0.000058181 0.000032296 -0.000015215 35 1 0.000015715 0.000012376 -0.000004966 36 1 0.000031180 0.000000719 0.000011448 37 1 -0.000006797 0.000019019 -0.000008190 38 1 -0.000010535 -0.000029666 0.000002758 39 1 0.000008418 0.000015329 0.000030337 40 1 -0.000018760 -0.000002948 -0.000000473 41 1 -0.000015238 0.000001203 -0.000018921 42 1 0.000026408 -0.000046281 -0.000012863 43 1 0.000015548 -0.000022647 0.000001634 44 1 0.000010692 -0.000006411 0.000004949 45 1 -0.000000650 0.000016622 -0.000006490 46 1 0.000039173 0.000010473 0.000007667 47 1 -0.000002700 -0.000004919 0.000024154 48 1 -0.000007818 0.000004068 -0.000026384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191776 RMS 0.000052367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166658 RMS 0.000035981 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= -2.44D-06 DEPred=-2.24D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 5.0454D-01 5.2087D-02 Trust test= 1.09D+00 RLast= 1.74D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 0 0 Eigenvalues --- 0.00245 0.00355 0.00454 0.00654 0.00898 Eigenvalues --- 0.00926 0.01075 0.01283 0.01479 0.01594 Eigenvalues --- 0.01680 0.01702 0.01759 0.01801 0.01948 Eigenvalues --- 0.02040 0.02044 0.02120 0.02128 0.02145 Eigenvalues --- 0.02165 0.02171 0.02173 0.02189 0.02204 Eigenvalues --- 0.02213 0.02215 0.02231 0.02245 0.02258 Eigenvalues --- 0.02261 0.02273 0.02356 0.02452 0.02467 Eigenvalues --- 0.02543 0.02738 0.03258 0.03890 0.04933 Eigenvalues --- 0.04991 0.05417 0.05588 0.05644 0.05684 Eigenvalues --- 0.05934 0.06701 0.07389 0.09292 0.12759 Eigenvalues --- 0.15080 0.15974 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16017 0.16127 0.16180 0.16951 Eigenvalues --- 0.17403 0.18937 0.19596 0.21956 0.22236 Eigenvalues --- 0.22400 0.22820 0.23312 0.23557 0.23751 Eigenvalues --- 0.24211 0.24509 0.24773 0.24889 0.24953 Eigenvalues --- 0.24999 0.25000 0.25129 0.25504 0.27103 Eigenvalues --- 0.27620 0.27986 0.28467 0.29121 0.29354 Eigenvalues --- 0.30311 0.32389 0.33103 0.33342 0.34293 Eigenvalues --- 0.34353 0.34519 0.34583 0.34851 0.35233 Eigenvalues --- 0.35314 0.35378 0.35386 0.35458 0.35521 Eigenvalues --- 0.35639 0.35718 0.35830 0.35908 0.36214 Eigenvalues --- 0.36604 0.39765 0.41416 0.41988 0.42222 Eigenvalues --- 0.42893 0.42994 0.44683 0.45078 0.46063 Eigenvalues --- 0.46519 0.46707 0.47017 0.47050 0.47502 Eigenvalues --- 0.47794 0.48134 0.48502 0.50743 0.51555 Eigenvalues --- 0.52532 0.53214 0.55057 0.56361 0.59304 Eigenvalues --- 0.61881 0.64375 1.22378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.76579717D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.15176 -0.40993 -0.50985 -0.23794 0.05483 RFO-DIIS coefs: -0.01855 -0.03031 Iteration 1 RMS(Cart)= 0.00802961 RMS(Int)= 0.00001875 Iteration 2 RMS(Cart)= 0.00003174 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31828 0.00006 -0.00084 0.00034 -0.00049 3.31779 R2 3.23266 0.00003 0.00016 0.00009 0.00025 3.23291 R3 2.56482 0.00007 -0.00020 0.00019 -0.00002 2.56481 R4 2.53986 -0.00012 0.00026 -0.00029 -0.00003 2.53983 R5 2.66806 -0.00004 0.00053 -0.00030 0.00023 2.66829 R6 1.84063 -0.00003 0.00001 -0.00006 -0.00005 1.84058 R7 2.57197 0.00001 0.00023 -0.00015 0.00007 2.57204 R8 2.73805 -0.00013 0.00015 -0.00036 -0.00021 2.73784 R9 2.54299 0.00007 -0.00041 0.00028 -0.00013 2.54285 R10 2.45876 -0.00004 0.00013 -0.00013 -0.00000 2.45876 R11 2.60366 0.00005 -0.00018 0.00004 -0.00014 2.60352 R12 2.50944 0.00001 0.00001 0.00005 0.00007 2.50951 R13 2.50418 -0.00006 0.00025 -0.00027 -0.00002 2.50415 R14 2.56151 0.00005 -0.00007 0.00003 -0.00004 2.56147 R15 2.20980 0.00001 -0.00009 0.00001 -0.00008 2.20971 R16 2.94433 0.00012 -0.00032 0.00030 -0.00002 2.94431 R17 2.92130 0.00001 -0.00004 0.00005 0.00001 2.92130 R18 2.89002 0.00017 -0.00041 0.00059 0.00018 2.89020 R19 2.88149 0.00005 -0.00001 0.00009 0.00008 2.88158 R20 2.83710 0.00002 0.00015 -0.00002 0.00012 2.83722 R21 2.07108 -0.00003 0.00029 -0.00007 0.00021 2.07130 R22 2.06701 -0.00000 -0.00001 0.00001 -0.00000 2.06700 R23 2.06131 -0.00005 0.00013 -0.00015 -0.00002 2.06129 R24 2.63629 0.00005 0.00002 0.00013 0.00015 2.63643 R25 2.63896 0.00009 -0.00037 0.00020 -0.00017 2.63879 R26 2.06155 0.00001 -0.00012 0.00006 -0.00006 2.06148 R27 2.06558 -0.00003 0.00006 -0.00009 -0.00003 2.06556 R28 2.06398 -0.00002 0.00004 -0.00005 -0.00001 2.06397 R29 2.61746 -0.00006 0.00005 -0.00011 -0.00006 2.61740 R30 2.62888 -0.00003 0.00021 -0.00010 0.00010 2.62898 R31 2.04995 -0.00001 0.00005 -0.00002 0.00002 2.04998 R32 2.60162 -0.00004 0.00006 -0.00005 0.00001 2.60163 R33 2.76631 0.00005 0.00004 0.00009 0.00013 2.76644 R34 2.62165 0.00006 -0.00003 0.00009 0.00006 2.62171 R35 2.04607 0.00001 -0.00002 0.00003 0.00001 2.04608 R36 2.62025 0.00002 -0.00017 0.00004 -0.00013 2.62012 R37 2.04778 0.00002 -0.00006 0.00005 -0.00000 2.04777 R38 2.04358 -0.00000 0.00015 -0.00003 0.00012 2.04370 R39 2.04230 0.00001 0.00000 0.00001 0.00002 2.04232 R40 2.65396 0.00002 -0.00010 0.00003 -0.00007 2.65389 R41 2.65274 0.00016 -0.00018 0.00025 0.00007 2.65281 R42 2.04280 -0.00001 0.00013 -0.00007 0.00007 2.04286 R43 2.61442 -0.00007 -0.00003 -0.00008 -0.00011 2.61431 R44 2.05147 -0.00001 0.00013 -0.00003 0.00011 2.05157 R45 2.61674 -0.00009 0.00012 -0.00015 -0.00003 2.61671 R46 2.04948 -0.00004 0.00005 -0.00007 -0.00002 2.04945 R47 2.65449 0.00009 -0.00012 0.00013 0.00001 2.65450 R48 2.04992 0.00001 0.00005 0.00002 0.00007 2.04999 R49 2.65227 0.00003 -0.00011 0.00004 -0.00007 2.65221 R50 2.05018 0.00003 0.00002 0.00006 0.00008 2.05026 R51 2.69027 -0.00007 0.00022 -0.00011 0.00010 2.69038 A1 1.55769 0.00001 0.00020 -0.00008 0.00013 1.55782 A2 1.86465 -0.00002 0.00003 -0.00028 -0.00025 1.86440 A3 2.09125 -0.00001 0.00048 -0.00031 0.00017 2.09142 A4 1.91190 0.00005 -0.00002 0.00021 0.00019 1.91209 A5 2.26799 -0.00005 -0.00064 -0.00000 -0.00064 2.26735 A6 1.95097 0.00003 0.00003 0.00009 0.00013 1.95110 A7 1.78009 -0.00003 0.00045 -0.00043 0.00002 1.78011 A8 1.78508 0.00006 0.00065 -0.00025 0.00040 1.78548 A9 1.86429 0.00004 0.00057 -0.00021 0.00036 1.86465 A10 1.89928 -0.00005 0.00019 -0.00080 -0.00062 1.89866 A11 1.93328 -0.00002 -0.00001 -0.00018 -0.00019 1.93309 A12 1.92274 -0.00004 0.00018 -0.00010 0.00008 1.92283 A13 1.91516 -0.00001 -0.00015 0.00020 0.00005 1.91522 A14 1.92807 0.00007 -0.00073 0.00103 0.00030 1.92837 A15 1.93768 0.00005 0.00007 0.00017 0.00024 1.93791 A16 1.95766 -0.00001 0.00014 -0.00018 -0.00004 1.95762 A17 1.85012 -0.00003 -0.00000 -0.00021 -0.00021 1.84992 A18 1.92985 -0.00004 0.00024 -0.00025 -0.00000 1.92985 A19 1.90668 0.00001 -0.00032 0.00037 0.00006 1.90674 A20 1.87864 0.00001 -0.00018 0.00012 -0.00006 1.87858 A21 1.93314 -0.00007 -0.00015 -0.00029 -0.00044 1.93269 A22 1.90031 0.00001 0.00053 -0.00028 0.00024 1.90055 A23 1.87531 0.00003 -0.00059 0.00050 -0.00008 1.87522 A24 1.89798 0.00001 0.00048 -0.00034 0.00014 1.89812 A25 1.95624 0.00003 -0.00036 0.00050 0.00014 1.95639 A26 1.89992 -0.00002 0.00012 -0.00011 0.00001 1.89993 A27 2.14047 0.00010 -0.00067 0.00070 0.00003 2.14050 A28 2.11291 -0.00005 0.00036 -0.00045 -0.00009 2.11282 A29 2.02976 -0.00005 0.00030 -0.00024 0.00006 2.02981 A30 1.92604 -0.00001 -0.00013 -0.00012 -0.00026 1.92578 A31 1.93244 0.00001 -0.00002 0.00005 0.00002 1.93246 A32 1.92733 -0.00000 0.00015 -0.00003 0.00012 1.92745 A33 1.89486 0.00001 0.00001 0.00009 0.00010 1.89496 A34 1.89197 0.00000 -0.00002 -0.00000 -0.00002 1.89195 A35 1.89013 -0.00000 0.00002 0.00002 0.00004 1.89018 A36 1.98695 -0.00003 0.00001 -0.00005 -0.00004 1.98691 A37 2.11125 0.00006 0.00033 0.00016 0.00049 2.11174 A38 2.18497 -0.00003 -0.00034 -0.00010 -0.00044 2.18453 A39 2.07750 0.00005 -0.00022 0.00029 0.00007 2.07757 A40 2.04531 -0.00007 0.00044 -0.00040 0.00004 2.04536 A41 2.16030 0.00002 -0.00023 0.00011 -0.00012 2.16018 A42 2.13351 0.00002 -0.00011 0.00013 0.00002 2.13354 A43 2.05702 -0.00004 0.00015 -0.00030 -0.00015 2.05686 A44 2.09264 0.00002 -0.00004 0.00017 0.00013 2.09277 A45 2.00115 -0.00000 0.00001 -0.00002 -0.00002 2.00114 A46 2.08136 0.00007 -0.00006 0.00013 0.00006 2.08143 A47 2.20067 -0.00007 0.00006 -0.00011 -0.00005 2.20062 A48 2.04551 0.00001 -0.00002 0.00008 0.00006 2.04557 A49 2.11282 0.00001 -0.00000 0.00005 0.00005 2.11287 A50 2.12485 -0.00002 0.00002 -0.00013 -0.00011 2.12473 A51 2.06639 0.00000 -0.00009 0.00005 -0.00004 2.06635 A52 2.12217 0.00001 -0.00008 0.00009 0.00001 2.12218 A53 2.09462 -0.00001 0.00016 -0.00013 0.00003 2.09465 A54 1.93167 -0.00006 -0.00034 0.00001 -0.00033 1.93134 A55 2.13673 -0.00002 0.00018 -0.00021 -0.00003 2.13670 A56 2.21474 0.00008 0.00017 0.00020 0.00037 2.21511 A57 1.92797 -0.00001 -0.00025 0.00006 -0.00019 1.92778 A58 2.10457 0.00001 0.00010 0.00002 0.00011 2.10469 A59 2.25062 -0.00000 0.00015 -0.00008 0.00007 2.25069 A60 2.06815 0.00000 -0.00017 0.00007 -0.00010 2.06805 A61 2.08415 0.00001 0.00002 0.00006 0.00008 2.08423 A62 2.13089 -0.00001 0.00015 -0.00013 0.00002 2.13090 A63 2.12186 -0.00009 0.00010 -0.00021 -0.00011 2.12175 A64 2.09156 0.00006 0.00006 0.00008 0.00014 2.09170 A65 2.06977 0.00003 -0.00015 0.00012 -0.00003 2.06974 A66 2.01580 -0.00002 -0.00076 0.00045 -0.00031 2.01549 A67 2.11543 -0.00000 0.00042 -0.00027 0.00014 2.11558 A68 2.15192 0.00002 0.00035 -0.00018 0.00017 2.15209 A69 2.11167 -0.00002 0.00008 -0.00007 0.00001 2.11168 A70 2.09727 0.00001 -0.00003 0.00002 -0.00001 2.09726 A71 2.07424 0.00001 -0.00005 0.00005 0.00000 2.07424 A72 2.11109 -0.00001 -0.00001 -0.00006 -0.00007 2.11103 A73 2.07291 0.00002 0.00003 0.00002 0.00005 2.07295 A74 2.09919 -0.00001 -0.00002 0.00004 0.00002 2.09921 A75 2.09280 -0.00002 0.00020 -0.00007 0.00012 2.09292 A76 2.10037 -0.00001 -0.00004 -0.00001 -0.00005 2.10032 A77 2.09001 0.00003 -0.00016 0.00009 -0.00007 2.08994 A78 2.09313 -0.00003 0.00023 -0.00008 0.00015 2.09327 A79 2.10073 0.00001 -0.00009 0.00003 -0.00006 2.10068 A80 2.08933 0.00003 -0.00014 0.00005 -0.00009 2.08923 A81 2.08791 0.00006 -0.00035 0.00017 -0.00018 2.08773 A82 2.09712 -0.00001 0.00018 -0.00000 0.00018 2.09729 A83 2.09816 -0.00006 0.00017 -0.00017 0.00000 2.09816 A84 3.14322 -0.00012 0.00227 -0.00666 -0.00439 3.13883 A85 3.14193 0.00000 -0.00020 0.00036 0.00016 3.14208 D1 0.00732 0.00001 -0.00013 0.00045 0.00032 0.00764 D2 -3.12981 -0.00000 -0.00008 0.00013 0.00005 -3.12976 D3 -0.00657 -0.00001 0.00033 -0.00054 -0.00021 -0.00678 D4 -3.14158 0.00001 0.00085 0.00014 0.00099 -3.14059 D5 -2.87688 0.00001 -0.00422 0.00072 -0.00350 -2.88038 D6 -0.80147 -0.00004 -0.00359 0.00006 -0.00352 -0.80500 D7 1.32135 0.00000 -0.00438 0.00070 -0.00367 1.31767 D8 3.00712 -0.00001 -0.00062 -0.00039 -0.00101 3.00611 D9 0.01560 0.00000 0.00054 0.00018 0.00072 0.01632 D10 -1.03312 -0.00000 -0.00055 -0.00030 -0.00086 -1.03397 D11 1.05307 -0.00002 0.00027 -0.00107 -0.00081 1.05227 D12 3.10812 -0.00002 0.00037 -0.00108 -0.00071 3.10741 D13 1.92364 -0.00001 -0.00189 -0.00100 -0.00289 1.92075 D14 -2.27336 -0.00003 -0.00107 -0.00177 -0.00284 -2.27620 D15 -0.21831 -0.00003 -0.00097 -0.00177 -0.00274 -0.22105 D16 -0.02228 -0.00001 -0.00051 -0.00030 -0.00081 -0.02308 D17 3.12947 -0.00002 -0.00175 -0.00051 -0.00226 3.12721 D18 -2.99385 0.00001 0.00067 0.00039 0.00106 -2.99280 D19 0.15789 -0.00000 -0.00057 0.00017 -0.00039 0.15750 D20 -0.00582 -0.00000 -0.00012 -0.00022 -0.00034 -0.00616 D21 3.13109 0.00001 -0.00017 0.00012 -0.00005 3.13104 D22 0.00059 -0.00000 0.00039 -0.00021 0.00018 0.00077 D23 3.14033 -0.00000 -0.00054 0.00005 -0.00049 3.13984 D24 -0.00451 0.00000 -0.00042 -0.00002 -0.00043 -0.00494 D25 3.12863 -0.00000 -0.00037 -0.00005 -0.00042 3.12820 D26 0.01796 0.00001 0.00024 0.00026 0.00050 0.01846 D27 -3.13435 0.00002 0.00155 0.00048 0.00203 -3.13232 D28 -0.00819 -0.00000 0.00012 -0.00015 -0.00003 -0.00822 D29 -3.14113 -0.00000 0.00008 -0.00012 -0.00004 -3.14117 D30 -0.94760 -0.00001 0.00027 0.00002 0.00028 -0.94732 D31 1.22124 -0.00002 0.00074 -0.00032 0.00042 1.22167 D32 -3.01627 -0.00003 0.00061 -0.00040 0.00021 -3.01607 D33 -3.00770 0.00005 -0.00038 0.00114 0.00076 -3.00694 D34 -0.83885 0.00003 0.00010 0.00081 0.00090 -0.83795 D35 1.20682 0.00003 -0.00004 0.00073 0.00069 1.20750 D36 1.14903 -0.00001 0.00051 -0.00021 0.00030 1.14932 D37 -2.96531 -0.00002 0.00099 -0.00055 0.00044 -2.96487 D38 -0.91964 -0.00003 0.00085 -0.00063 0.00022 -0.91942 D39 1.28099 -0.00001 0.00244 -0.00073 0.00172 1.28270 D40 -0.80660 0.00001 0.00159 0.00001 0.00160 -0.80500 D41 -2.90799 0.00000 0.00135 0.00005 0.00140 -2.90659 D42 -2.96379 -0.00001 0.00334 -0.00150 0.00184 -2.96195 D43 1.23181 0.00000 0.00249 -0.00076 0.00173 1.23354 D44 -0.86958 -0.00000 0.00225 -0.00072 0.00153 -0.86805 D45 -0.84500 -0.00000 0.00280 -0.00063 0.00216 -0.84284 D46 -2.93259 0.00002 0.00194 0.00010 0.00205 -2.93054 D47 1.24921 0.00001 0.00170 0.00015 0.00185 1.25106 D48 -3.05584 0.00003 0.00598 -0.00125 0.00473 -3.05111 D49 0.07466 0.00003 0.00529 -0.00054 0.00475 0.07942 D50 1.17323 -0.00000 0.00538 -0.00101 0.00437 1.17760 D51 -1.97945 -0.00000 0.00469 -0.00030 0.00439 -1.97506 D52 -0.95004 0.00001 0.00573 -0.00170 0.00403 -0.94601 D53 2.18047 0.00001 0.00504 -0.00098 0.00405 2.18452 D54 1.11739 0.00000 -0.00139 0.00010 -0.00129 1.11610 D55 -0.98099 -0.00000 -0.00130 0.00004 -0.00126 -0.98225 D56 -3.07431 -0.00000 -0.00140 0.00000 -0.00140 -3.07571 D57 -1.06716 0.00000 -0.00180 0.00040 -0.00140 -1.06857 D58 3.11764 -0.00000 -0.00171 0.00034 -0.00137 3.11626 D59 1.02432 -0.00000 -0.00181 0.00030 -0.00151 1.02280 D60 -3.13159 0.00000 -0.00154 0.00017 -0.00137 -3.13295 D61 1.05322 -0.00000 -0.00145 0.00011 -0.00134 1.05188 D62 -1.04010 -0.00000 -0.00155 0.00007 -0.00148 -1.04158 D63 1.78280 -0.00002 -0.00404 -0.00010 -0.00413 1.77867 D64 -1.35380 -0.00003 -0.00398 -0.00046 -0.00444 -1.35824 D65 -2.32719 0.00001 -0.00366 -0.00020 -0.00386 -2.33105 D66 0.81939 -0.00000 -0.00361 -0.00056 -0.00417 0.81523 D67 -0.24574 0.00001 -0.00401 0.00018 -0.00382 -0.24957 D68 2.90084 -0.00000 -0.00395 -0.00018 -0.00413 2.89671 D69 -0.00130 0.00002 -0.00012 0.00066 0.00053 -0.00076 D70 3.12776 0.00000 -0.00064 0.00048 -0.00016 3.12760 D71 -3.13230 0.00002 0.00054 -0.00002 0.00051 -3.13179 D72 -0.00324 0.00000 0.00002 -0.00020 -0.00018 -0.00342 D73 -3.13026 -0.00001 0.00043 -0.00061 -0.00018 -3.13044 D74 0.01765 -0.00001 0.00062 -0.00075 -0.00013 0.01752 D75 0.00092 -0.00001 -0.00022 0.00007 -0.00016 0.00077 D76 -3.13435 -0.00001 -0.00003 -0.00008 -0.00011 -3.13446 D77 3.13276 -0.00001 -0.00039 0.00004 -0.00035 3.13241 D78 -0.00670 -0.00001 -0.00038 0.00001 -0.00037 -0.00707 D79 0.00349 0.00000 0.00012 0.00021 0.00033 0.00382 D80 -3.13598 0.00001 0.00013 0.00018 0.00031 -3.13566 D81 0.00095 0.00001 0.00027 0.00005 0.00032 0.00127 D82 -3.14058 0.00000 -0.00007 0.00005 -0.00002 -3.14060 D83 3.13610 0.00001 0.00007 0.00019 0.00027 3.13636 D84 -0.00543 0.00000 -0.00026 0.00019 -0.00007 -0.00550 D85 0.00493 0.00001 -0.00048 0.00055 0.00007 0.00500 D86 3.13924 -0.00001 -0.00105 -0.00021 -0.00126 3.13798 D87 -3.13466 0.00001 0.00052 0.00026 0.00078 -3.13388 D88 -0.00035 -0.00001 -0.00005 -0.00049 -0.00054 -0.00090 D89 -3.10514 -0.00004 -0.00649 -0.00155 -0.00805 -3.11319 D90 0.03597 -0.00004 -0.00647 -0.00155 -0.00802 0.02795 D91 0.03436 -0.00004 -0.00754 -0.00125 -0.00879 0.02557 D92 -3.10771 -0.00004 -0.00751 -0.00125 -0.00876 -3.11648 D93 3.14123 0.00000 0.00028 -0.00012 0.00016 3.14139 D94 -0.00140 -0.00001 -0.00008 -0.00008 -0.00015 -0.00156 D95 -0.00251 -0.00000 0.00027 -0.00010 0.00018 -0.00233 D96 3.13805 -0.00001 -0.00008 -0.00005 -0.00014 3.13791 D97 3.13984 -0.00001 -0.00047 0.00000 -0.00047 3.13937 D98 -0.00071 0.00000 -0.00011 -0.00004 -0.00015 -0.00086 D99 -0.00181 -0.00000 -0.00014 0.00000 -0.00014 -0.00196 D100 3.14082 0.00000 0.00022 -0.00004 0.00018 3.14100 D101 -3.14116 -0.00000 -0.00035 -0.00011 -0.00045 3.14157 D102 0.00359 -0.00001 -0.00082 -0.00026 -0.00108 0.00251 D103 0.00091 -0.00000 -0.00037 -0.00011 -0.00048 0.00043 D104 -3.13753 -0.00001 -0.00084 -0.00026 -0.00110 -3.13863 D105 -3.14146 0.00000 0.00028 0.00011 0.00038 -3.14108 D106 0.00080 0.00000 0.00028 0.00005 0.00033 0.00113 D107 -0.00034 0.00000 0.00030 0.00011 0.00041 0.00007 D108 -3.14126 0.00000 0.00031 0.00005 0.00036 -3.14090 D109 -0.00087 0.00000 0.00018 0.00005 0.00023 -0.00065 D110 -3.14074 -0.00000 -0.00005 -0.00002 -0.00007 -3.14081 D111 3.13760 0.00001 0.00065 0.00019 0.00084 3.13844 D112 -0.00226 0.00001 0.00042 0.00012 0.00054 -0.00172 D113 -0.00025 -0.00000 -0.00005 -0.00004 -0.00009 -0.00034 D114 -3.14156 -0.00000 -0.00012 -0.00006 -0.00019 3.14144 D115 3.14066 0.00000 -0.00005 0.00002 -0.00004 3.14063 D116 -0.00065 -0.00000 -0.00013 -0.00001 -0.00014 -0.00078 D117 0.00027 0.00000 0.00008 0.00003 0.00011 0.00037 D118 -3.14050 0.00000 -0.00008 0.00001 -0.00007 -3.14058 D119 3.14014 0.00000 0.00031 0.00009 0.00040 3.14054 D120 -0.00063 0.00000 0.00015 0.00007 0.00022 -0.00041 D121 0.00029 -0.00000 -0.00015 -0.00003 -0.00018 0.00012 D122 3.14106 -0.00000 0.00001 -0.00001 0.00000 3.14107 D123 -3.14158 0.00000 -0.00007 -0.00000 -0.00007 3.14153 D124 -0.00081 0.00000 0.00009 0.00002 0.00010 -0.00071 Item Value Threshold Converged? Maximum Force 0.000167 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.048922 0.000006 NO RMS Displacement 0.008029 0.000004 NO Predicted change in Energy=-2.158207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759151 -1.446932 2.594386 2 9 0 -3.561054 -1.032605 1.724582 3 9 0 -6.948733 -0.996719 -1.515070 4 8 0 -0.808117 0.392463 -1.200070 5 7 0 -2.256318 1.998125 0.858088 6 7 0 1.601113 -1.023638 0.199801 7 7 0 -2.035967 2.786419 -0.229357 8 7 0 -3.936912 3.412373 0.840262 9 7 0 8.793338 0.591728 -1.732644 10 6 0 -1.522969 -0.147229 -0.108533 11 6 0 -0.841518 -1.501158 0.252096 12 6 0 -1.425962 0.832453 1.083346 13 6 0 -2.985485 -0.389293 -0.484828 14 6 0 -0.756778 -2.413082 -0.967095 15 6 0 0.516999 -1.306974 0.861109 16 6 0 -3.939044 -0.818389 0.438763 17 6 0 -3.438939 -0.175080 -1.788050 18 6 0 2.689669 -0.892959 1.034118 19 6 0 -5.272060 -1.029431 0.127409 20 6 0 -4.766088 -0.374840 -2.154376 21 6 0 -3.395877 2.376731 1.465342 22 6 0 2.416117 -1.085403 2.369595 23 6 0 -5.661018 -0.799739 -1.184341 24 6 0 3.998053 -0.576180 0.458879 25 6 0 -3.072910 3.614813 -0.184344 26 6 0 5.146070 -0.465214 1.260140 27 6 0 4.122958 -0.376581 -0.925040 28 6 0 6.376727 -0.165340 0.703862 29 6 0 5.349426 -0.076535 -1.493503 30 6 0 6.489585 0.032038 -0.682315 31 6 0 7.753656 0.339648 -1.260572 32 1 0 -1.481135 -1.968883 1.009408 33 1 0 -0.385948 1.153822 1.190669 34 1 0 -1.751783 0.374649 2.018266 35 1 0 -0.116278 -1.967949 -1.729758 36 1 0 -1.748188 -2.576800 -1.397270 37 1 0 -0.339004 -3.383251 -0.689336 38 1 0 -1.068249 1.328288 -1.272355 39 1 0 -2.716907 0.152489 -2.528428 40 1 0 -5.976514 -1.357982 0.881151 41 1 0 -5.106412 -0.206207 -3.169269 42 1 0 -3.775973 1.879232 2.347167 43 1 0 3.089003 -1.041708 3.214186 44 1 0 -3.197451 4.396976 -0.920108 45 1 0 5.079281 -0.617229 2.333013 46 1 0 3.238200 -0.460917 -1.546558 47 1 0 7.256851 -0.082881 1.332666 48 1 0 5.434987 0.075699 -2.564306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426330 0.000000 3 F 8.746530 4.687537 0.000000 4 O 4.498622 4.261815 6.303667 0.000000 5 N 4.896549 3.411520 6.051423 2.985205 0.000000 6 N 2.573346 5.382657 8.720170 3.125599 4.944104 7 N 5.805813 4.552879 6.332492 2.860231 1.361066 8 N 6.981604 4.547649 5.835987 4.803350 2.196545 9 N 9.350266 12.931429 15.823504 9.618278 11.436115 10 C 3.768696 2.880623 5.669117 1.411997 2.464691 11 C 2.837500 3.127880 6.377728 2.386567 3.822809 12 C 3.500508 2.906586 6.371706 2.406099 1.448800 13 C 4.962102 2.372050 4.139770 2.421496 2.834585 14 C 3.989440 4.124901 6.375474 2.815670 5.003864 15 C 1.755698 4.177485 7.840895 2.982026 4.314508 16 C 5.207189 1.357238 3.592700 3.735591 3.307590 17 C 6.200589 3.617851 3.615005 2.754823 3.622632 18 C 2.543270 6.290292 9.970352 4.344930 5.731678 19 C 6.529609 2.340623 2.347347 4.869371 4.335285 20 C 7.363993 4.114739 2.357834 4.143065 4.583105 21 C 5.758420 3.423165 5.734614 4.211679 1.345621 22 C 1.710781 6.012105 10.138979 5.032125 5.798659 23 C 7.477714 3.595262 1.344021 4.997223 4.857112 24 C 3.976064 7.677918 11.131282 5.175872 6.775217 25 C 6.930172 5.047848 6.169203 4.067496 2.089777 26 C 4.689247 8.737943 12.420489 6.499276 7.811852 27 C 4.984697 8.154440 11.104730 4.998256 7.036614 28 C 6.064134 10.027637 13.534502 7.453730 8.901339 29 C 6.297575 9.521911 12.332555 6.182346 8.226879 30 C 6.764761 10.389512 13.503340 7.324918 9.095557 31 C 8.183866 11.782058 14.765192 8.562150 10.365271 32 H 2.793470 2.390429 6.100222 3.303135 4.044868 33 H 3.169479 3.891891 7.417276 2.544313 2.078879 34 H 3.155133 2.310860 6.432215 3.353880 2.058213 35 H 4.442528 4.967274 6.904478 2.516099 5.196773 36 H 4.847337 3.926447 5.436562 3.120760 5.125892 37 H 3.967128 4.661989 7.075725 3.838872 5.918600 38 H 5.098326 4.557359 6.328085 0.973993 2.529620 39 H 6.394087 4.495011 4.500658 2.337863 3.884200 40 H 6.950703 2.579088 2.611053 5.840194 5.010373 41 H 8.316486 5.198158 2.599121 4.765657 5.403862 42 H 5.629550 2.985397 5.766661 4.858142 2.130925 43 H 2.444702 6.814856 11.096127 6.060532 6.585153 44 H 7.884011 6.050367 6.596821 4.671554 3.130847 45 H 4.406840 8.671684 12.634274 6.940001 7.926316 46 H 4.925984 7.566838 10.201063 4.149819 6.482202 47 H 6.758156 10.866584 14.517001 8.466665 9.749677 48 H 7.126988 10.027545 12.474274 6.398268 8.635085 6 7 8 9 10 6 N 0.000000 7 N 5.284795 0.000000 8 N 7.124472 2.269250 0.000000 9 N 7.620489 11.151250 13.290415 0.000000 10 C 3.259302 2.980614 4.404327 10.469479 0.000000 11 C 2.489418 4.476810 5.836968 10.057326 1.558061 12 C 3.659085 2.431723 3.608316 10.602916 1.545887 13 C 4.680597 3.324454 4.136876 11.885289 1.529426 14 C 2.975205 5.405126 6.878642 10.040899 2.541312 15 C 1.301118 4.945970 6.489222 8.878649 2.539033 16 C 5.549104 4.130705 4.249771 12.992959 2.566594 17 C 5.483951 3.628819 4.475022 12.256413 2.548037 18 C 1.377722 6.120933 7.904748 6.863966 4.428102 19 C 6.873557 5.016004 4.692590 14.280174 3.858709 20 C 6.819409 4.599219 4.898813 13.600373 3.841237 21 C 6.175274 2.211155 1.325140 12.727542 3.515003 22 C 2.318631 6.447217 7.932832 7.765956 4.747388 23 C 7.396250 5.187824 4.981309 14.531525 4.325110 24 C 2.452073 6.941912 8.889189 5.400142 5.566654 25 C 6.596157 1.327973 1.355471 12.342775 4.069524 26 C 3.742042 8.023302 9.884966 4.834919 6.815458 27 C 2.836134 6.958512 9.079315 4.837592 5.709271 28 C 4.878242 8.964218 10.917408 3.514217 7.941380 29 C 4.220680 8.021135 10.190928 3.516289 7.010917 30 C 5.078360 8.970887 11.066017 2.593014 8.035072 31 C 6.468774 10.143314 12.268844 1.169331 9.360557 32 H 3.324034 4.945227 5.917547 10.938024 2.137747 33 H 3.109914 2.721104 4.222935 9.649922 2.161823 34 H 4.062503 3.308958 3.923041 11.194464 2.201815 35 H 2.750336 5.342323 7.081674 9.270017 2.814634 36 H 4.022532 5.496449 6.757755 11.012529 2.759416 37 H 3.181570 6.415301 7.839969 10.014421 3.494416 38 H 3.850233 2.037270 4.127443 9.899762 1.933495 39 H 5.241355 3.561881 4.843896 11.546079 2.714997 40 H 7.615540 5.825564 5.188249 15.125535 4.720112 41 H 7.550478 5.198704 5.526137 13.996558 4.713029 42 H 6.476950 3.238686 2.155733 13.277428 3.900390 43 H 3.361645 7.264837 8.650886 7.725197 5.754202 44 H 7.325536 2.102398 2.148290 12.606314 4.910433 45 H 4.100417 8.293209 9.987879 5.637851 7.054910 46 H 2.458959 6.332223 8.495971 5.657053 4.983477 47 H 5.844295 9.850343 11.737103 3.494569 8.897553 48 H 4.852569 8.283426 10.514608 3.498066 7.381983 11 12 13 14 15 11 C 0.000000 12 C 2.545250 0.000000 13 C 2.525054 2.526648 0.000000 14 C 1.524864 3.896872 3.048842 0.000000 15 C 1.501390 2.898558 3.862781 2.487632 0.000000 16 C 3.177371 3.075118 1.395141 3.827048 4.502601 17 C 3.559111 3.648577 1.396386 3.588399 4.893738 18 C 3.667526 4.462946 5.896461 4.265399 2.218521 19 C 4.457329 4.378688 2.452150 4.847701 5.841965 20 C 4.739404 4.805918 2.440932 4.651735 6.154108 21 C 4.799453 2.532051 3.409175 5.985307 5.407900 22 C 3.907536 4.482653 6.148951 4.792023 2.435420 23 C 5.077689 5.073673 2.795758 5.167364 6.527561 24 C 4.931510 5.638629 7.049490 5.293016 3.579607 25 C 5.598460 3.472895 4.016317 6.504820 6.180972 26 C 6.159589 6.701254 8.317023 6.602907 4.721873 27 C 5.224590 6.023777 7.122071 5.287809 4.130242 28 C 7.354697 7.875376 9.440029 7.663637 5.971973 29 C 6.588206 7.305635 8.401547 6.559138 5.514574 30 C 7.547773 8.149485 9.486488 7.653070 6.312439 31 C 8.919291 9.486949 10.791769 8.949365 7.718944 32 H 1.096083 2.802855 2.644033 2.151410 2.110132 33 H 2.852610 1.093812 3.456311 4.185244 2.641864 34 H 2.732507 1.090788 2.893287 4.204029 3.051924 35 H 2.161390 4.179842 3.503477 1.090889 2.747821 36 H 2.167825 4.228510 2.673694 1.093046 3.441483 37 H 2.163582 4.700643 4.001183 1.092206 2.729020 38 H 3.221976 2.433750 2.691854 3.766703 3.742899 39 H 3.739378 3.895357 2.131189 3.586366 4.906847 40 H 5.175364 5.054346 3.427902 5.636922 6.493744 41 H 5.618893 5.719202 3.426088 5.351559 7.005597 42 H 4.942408 2.866277 3.713661 6.206757 5.548864 43 H 4.943083 5.332717 7.141971 5.844126 3.496075 44 H 6.458520 4.456213 4.810694 7.234362 7.035974 45 H 6.337776 6.780961 8.545913 6.940849 4.843208 46 H 4.578357 5.508503 6.314005 4.484035 3.730631 47 H 8.292329 8.734485 10.406854 8.656615 6.866322 48 H 7.057841 7.807091 8.685897 6.861710 6.150761 16 17 18 19 20 16 C 0.000000 17 C 2.371212 0.000000 18 C 6.655813 6.785265 0.000000 19 C 1.385068 2.785540 8.014355 0.000000 20 C 2.757736 1.391195 8.125470 2.427147 0.000000 21 C 3.399660 4.134991 6.921756 4.112429 4.748787 22 C 6.647366 7.238534 1.376722 8.008658 8.517939 23 C 2.366434 2.385854 8.640847 1.387348 1.386509 24 C 7.940817 7.779358 1.463939 9.287105 9.147667 25 C 4.559795 4.131481 7.417006 5.148054 4.760799 26 C 9.129003 9.114714 2.503589 10.494707 10.484177 27 C 8.188469 7.613650 2.481786 9.476298 8.973651 28 C 10.339820 10.127044 3.772651 11.695008 11.505466 29 C 9.516285 8.793852 3.758953 10.786628 10.141468 30 C 10.523133 9.992053 4.270962 11.837173 11.358816 31 C 11.872153 11.216834 5.694637 13.170807 12.571928 32 H 2.773191 3.857006 4.307416 4.003949 4.831296 33 H 4.132731 4.467605 3.697735 5.456300 5.719420 34 H 2.949962 4.199611 4.722486 4.235461 5.201799 35 H 4.542852 3.775957 4.082641 5.559854 4.933460 36 H 3.356021 2.963040 5.333062 4.139647 3.811766 37 H 4.561952 4.594467 4.283073 5.526535 5.549410 38 H 3.972104 2.854160 4.937176 5.018985 4.165648 39 H 3.352677 1.084800 6.558641 3.870300 2.148752 40 H 2.153637 3.868227 8.679999 1.082741 3.412642 41 H 3.841277 2.165457 8.883635 3.401944 1.083635 42 H 3.308438 4.629667 7.156373 3.952965 5.130796 43 H 7.559517 8.269670 2.221326 8.912672 9.537748 44 H 5.440269 4.659972 8.152337 5.903152 5.172453 45 H 9.217312 9.473053 2.733752 10.591736 10.822510 46 H 7.455341 6.687616 2.673469 8.691945 8.027795 47 H 11.255581 11.142140 4.648065 12.622291 12.521812 48 H 9.883839 8.911343 4.628577 11.095383 10.219245 21 22 23 24 25 21 C 0.000000 22 C 6.825198 0.000000 23 C 4.716104 8.829053 0.000000 24 C 8.025139 2.532324 9.800398 0.000000 25 C 2.087731 7.664467 5.214074 8.244797 0.000000 26 C 9.004645 3.011340 11.085150 1.404378 9.288961 27 C 8.356287 3.777612 9.796555 1.403806 8.261983 28 C 10.126489 4.394043 12.201438 2.426293 10.216365 29 C 9.552676 4.954356 11.038500 2.426448 9.288471 30 C 10.384237 5.211139 12.189382 2.807131 10.223774 31 C 11.657290 6.610462 13.463191 4.230816 11.362196 32 H 4.770584 4.221282 4.863214 5.680159 5.927601 33 H 3.260464 3.775655 6.106016 4.769475 3.894470 34 H 2.648982 4.430190 5.188255 6.032941 4.134674 35 H 6.311947 4.898633 5.692656 4.863627 6.503630 36 H 5.953730 5.809903 4.302735 6.361372 6.446871 37 H 6.867642 4.714643 5.936615 5.292269 7.530084 38 H 3.743270 5.588427 5.062586 5.682569 3.229648 39 H 4.621521 7.202149 3.373589 7.385503 4.196327 40 H 4.577012 8.527955 2.162737 10.014066 5.856183 41 H 5.574685 9.382987 2.144716 9.807733 5.257861 42 H 1.081478 6.865242 4.816828 8.368403 3.148823 43 H 7.536436 1.080749 9.796349 2.938504 8.438149 44 H 3.132273 8.508277 5.757155 8.854895 1.081036 45 H 9.030225 2.704250 11.303058 2.164052 9.523942 46 H 7.818873 4.049945 8.913029 2.147658 7.635268 47 H 10.933797 5.051037 13.180309 3.409782 11.076020 48 H 9.975820 5.899586 11.215705 3.410187 9.517030 26 27 28 29 30 26 C 0.000000 27 C 2.414462 0.000000 28 C 1.383433 2.788803 0.000000 29 C 2.788364 1.384703 2.427272 0.000000 30 C 2.413591 2.413878 1.404700 1.403487 0.000000 31 C 3.715010 3.715849 2.451520 2.451079 1.423686 32 H 6.800275 6.138678 8.067969 7.516789 8.390351 33 H 5.764489 5.210431 6.907311 6.450820 7.213836 34 H 6.990029 6.613621 8.251783 7.934940 8.679324 35 H 6.236186 4.599037 7.164567 5.788539 6.981011 36 H 7.684492 6.287632 8.731789 7.525736 8.670530 37 H 6.511638 5.385604 7.576081 6.628672 7.635043 38 H 6.946074 5.475019 7.846275 6.573355 7.690856 39 H 8.749927 7.045177 9.656236 8.135678 9.390534 40 H 11.164790 10.306542 12.411945 11.642938 12.640419 41 H 11.171398 9.499834 12.118799 10.590069 11.862076 42 H 9.288752 8.842462 10.486088 10.092011 10.861471 43 H 2.895197 4.317945 4.228342 5.310688 5.282007 44 H 9.899936 8.739294 10.729255 9.663860 10.627695 45 H 1.085646 3.404024 2.131127 3.873959 3.391565 46 H 3.393750 1.084524 3.873255 2.146588 3.400209 47 H 2.146354 3.873601 1.084810 3.409625 2.159179 48 H 3.873299 2.147830 3.409677 1.084949 2.157770 31 32 33 34 35 31 C 0.000000 32 H 9.785882 0.000000 33 H 8.539591 3.314148 0.000000 34 H 10.055117 2.565772 1.776945 0.000000 35 H 8.214682 3.060369 4.283348 4.712783 0.000000 36 H 9.940291 2.496593 4.740323 4.514084 1.773239 37 H 8.926222 2.488098 4.911380 4.842403 1.770640 38 H 8.877137 4.030913 2.561730 3.493542 3.461307 39 H 10.548705 4.306232 4.501969 4.653305 3.449261 40 H 13.999518 4.538511 6.136724 4.705676 6.444476 41 H 13.012395 5.806117 6.568220 6.204953 5.484283 42 H 12.178606 4.675882 3.654583 2.543480 6.694437 43 H 6.609886 5.158184 4.581513 5.183580 5.964422 44 H 11.683517 6.869712 4.783093 5.186822 7.117684 45 H 4.580584 6.827735 5.857500 6.909872 6.732339 46 H 4.594784 5.574858 4.820191 6.189190 3.682015 47 H 2.673991 8.945049 7.743512 9.046263 8.203351 48 H 2.673129 8.048882 7.010384 8.528717 5.974070 36 37 38 39 40 36 H 0.000000 37 H 1.771252 0.000000 38 H 3.965808 4.803157 0.000000 39 H 3.109172 4.640920 2.382918 0.000000 40 H 4.955347 6.192711 5.995390 4.952958 0.000000 41 H 4.476311 6.242744 4.718020 2.499815 4.299950 42 H 6.163518 6.980461 4.553708 5.279650 4.179849 43 H 6.857146 5.698381 6.559625 8.253019 9.366252 44 H 7.138740 8.291919 3.751590 4.564350 6.639825 45 H 8.023046 6.792885 7.387547 9.219904 11.175295 46 H 5.418792 4.698005 4.671397 6.066600 9.571283 47 H 9.734624 8.525137 8.836562 10.697631 13.302319 48 H 7.745691 6.987047 6.747607 8.152335 12.006206 41 42 43 44 45 41 H 0.000000 42 H 6.045676 0.000000 43 H 10.421679 7.510760 0.000000 44 H 5.467372 4.165191 9.283921 0.000000 45 H 11.584144 9.200437 2.217623 10.209277 0.000000 46 H 8.504741 8.356795 4.798360 8.087594 4.297102 47 H 13.157998 11.251769 4.672304 11.594678 2.455206 48 H 10.562507 10.593257 6.335867 9.792641 4.958873 46 47 48 46 H 0.000000 47 H 4.958064 0.000000 48 H 2.479847 4.304734 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2938047 0.0605865 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2760916803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= -0.000212 0.000323 0.000476 Rot= 1.000000 -0.000043 -0.000008 0.000091 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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3596 775. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1631 1466. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829293 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 0.000060332 -0.000010504 0.000154255 2 9 -0.000009646 -0.000046632 0.000062390 3 9 0.000111448 0.000013111 0.000014872 4 8 -0.000009529 -0.000054049 0.000057784 5 7 0.000183476 -0.000074380 -0.000089506 6 7 -0.000083707 0.000014900 -0.000038785 7 7 0.000118990 -0.000000567 0.000037190 8 7 -0.000109462 0.000000572 0.000055402 9 7 0.000046793 0.000034307 -0.000155983 10 6 -0.000009677 0.000168806 -0.000097508 11 6 0.000003221 -0.000133846 0.000062372 12 6 -0.000081657 0.000007266 0.000065699 13 6 0.000002563 -0.000056526 0.000168363 14 6 -0.000021678 -0.000020788 0.000002250 15 6 0.000012012 -0.000005536 -0.000164735 16 6 -0.000074296 0.000001982 -0.000189167 17 6 -0.000122649 -0.000017751 -0.000181433 18 6 0.000041621 -0.000021339 0.000054582 19 6 0.000085718 -0.000012874 0.000089816 20 6 0.000125818 0.000045087 -0.000004970 21 6 -0.000206140 0.000141756 0.000000999 22 6 -0.000017154 -0.000006226 -0.000047431 23 6 -0.000186177 -0.000027679 -0.000027347 24 6 -0.000017099 0.000004169 0.000041654 25 6 0.000000195 -0.000075290 0.000062701 26 6 0.000027746 -0.000003508 0.000098082 27 6 0.000043219 0.000011846 -0.000136346 28 6 0.000120924 0.000002951 0.000105185 29 6 -0.000080490 -0.000003789 -0.000074463 30 6 -0.000054842 0.000018751 -0.000176191 31 6 -0.000080285 -0.000063933 0.000345726 32 1 0.000010153 0.000060078 -0.000032966 33 1 -0.000016793 -0.000003193 -0.000041633 34 1 0.000086548 0.000055607 -0.000012011 35 1 0.000027185 0.000008126 -0.000026821 36 1 0.000028711 0.000008281 0.000010285 37 1 -0.000012304 0.000024998 0.000002655 38 1 0.000017414 -0.000003250 0.000022567 39 1 -0.000005790 0.000017974 0.000023991 40 1 -0.000013560 0.000001051 0.000002141 41 1 -0.000012420 -0.000000438 -0.000020922 42 1 0.000061068 0.000027441 -0.000016111 43 1 -0.000008849 -0.000023231 0.000001404 44 1 0.000010495 -0.000029745 0.000026286 45 1 0.000014860 0.000022721 -0.000047827 46 1 0.000032622 0.000007063 0.000000752 47 1 -0.000021885 -0.000005362 0.000014016 48 1 -0.000017045 0.000001590 -0.000001262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345726 RMS 0.000074898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277396 RMS 0.000045574 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= -9.74D-07 DEPred=-2.16D-06 R= 4.51D-01 Trust test= 4.51D-01 RLast= 2.57D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00153 0.00377 0.00458 0.00657 0.00885 Eigenvalues --- 0.00980 0.01068 0.01283 0.01503 0.01664 Eigenvalues --- 0.01684 0.01759 0.01765 0.01803 0.01947 Eigenvalues --- 0.02039 0.02044 0.02120 0.02128 0.02144 Eigenvalues --- 0.02164 0.02171 0.02173 0.02187 0.02207 Eigenvalues --- 0.02213 0.02229 0.02238 0.02257 0.02260 Eigenvalues --- 0.02271 0.02335 0.02428 0.02458 0.02504 Eigenvalues --- 0.02701 0.02771 0.03884 0.04379 0.04960 Eigenvalues --- 0.05404 0.05530 0.05638 0.05680 0.05738 Eigenvalues --- 0.06047 0.06854 0.07491 0.09288 0.12757 Eigenvalues --- 0.14948 0.15978 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16012 0.16018 0.16135 0.16228 0.16985 Eigenvalues --- 0.17389 0.18806 0.19087 0.21960 0.22333 Eigenvalues --- 0.22467 0.22819 0.23322 0.23623 0.24032 Eigenvalues --- 0.24219 0.24456 0.24725 0.24897 0.24991 Eigenvalues --- 0.25000 0.25094 0.25431 0.25512 0.26288 Eigenvalues --- 0.27398 0.28041 0.28884 0.29038 0.29675 Eigenvalues --- 0.30543 0.32284 0.32919 0.33511 0.34295 Eigenvalues --- 0.34375 0.34523 0.34605 0.34853 0.35139 Eigenvalues --- 0.35353 0.35361 0.35388 0.35415 0.35508 Eigenvalues --- 0.35622 0.35680 0.35853 0.35906 0.36451 Eigenvalues --- 0.36828 0.39181 0.41412 0.42023 0.42218 Eigenvalues --- 0.42918 0.43128 0.44706 0.45169 0.45979 Eigenvalues --- 0.46694 0.46843 0.47034 0.47098 0.47508 Eigenvalues --- 0.47888 0.48165 0.48441 0.50836 0.51983 Eigenvalues --- 0.52784 0.53393 0.55304 0.56848 0.60313 Eigenvalues --- 0.63068 0.66270 1.23201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.27887722D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80141 1.12285 -0.46145 -0.25813 -0.25201 RFO-DIIS coefs: -0.00237 0.05848 -0.00879 Iteration 1 RMS(Cart)= 0.00395803 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00014 -0.00030 0.00027 -0.00004 3.31775 R2 3.23291 -0.00004 0.00028 -0.00017 0.00011 3.23301 R3 2.56481 0.00007 0.00004 0.00002 0.00006 2.56487 R4 2.53983 -0.00011 -0.00007 -0.00004 -0.00011 2.53972 R5 2.66829 -0.00008 0.00015 -0.00015 0.00000 2.66829 R6 1.84058 -0.00001 0.00001 -0.00004 -0.00003 1.84055 R7 2.57204 -0.00009 0.00015 -0.00018 -0.00003 2.57201 R8 2.73784 -0.00004 0.00001 -0.00014 -0.00012 2.73771 R9 2.54285 0.00019 -0.00015 0.00022 0.00007 2.54293 R10 2.45876 -0.00001 -0.00011 0.00007 -0.00004 2.45872 R11 2.60352 0.00007 -0.00021 0.00017 -0.00005 2.60347 R12 2.50951 0.00004 0.00003 0.00002 0.00005 2.50956 R13 2.50415 -0.00007 -0.00001 -0.00008 -0.00009 2.50407 R14 2.56147 0.00004 -0.00013 0.00010 -0.00003 2.56144 R15 2.20971 0.00011 -0.00011 0.00009 -0.00002 2.20969 R16 2.94431 0.00009 -0.00012 0.00019 0.00008 2.94438 R17 2.92130 0.00009 0.00005 0.00004 0.00010 2.92140 R18 2.89020 0.00012 -0.00040 0.00054 0.00014 2.89034 R19 2.88158 -0.00001 -0.00006 0.00006 0.00000 2.88158 R20 2.83722 0.00000 0.00005 -0.00001 0.00004 2.83726 R21 2.07130 -0.00005 0.00032 -0.00025 0.00007 2.07137 R22 2.06700 -0.00002 0.00002 -0.00003 -0.00001 2.06699 R23 2.06129 -0.00006 0.00010 -0.00014 -0.00004 2.06125 R24 2.63643 -0.00000 -0.00010 0.00013 0.00003 2.63646 R25 2.63879 0.00016 -0.00029 0.00030 0.00001 2.63879 R26 2.06148 0.00003 -0.00014 0.00012 -0.00001 2.06147 R27 2.06556 -0.00003 0.00008 -0.00011 -0.00002 2.06553 R28 2.06397 -0.00002 0.00004 -0.00006 -0.00002 2.06395 R29 2.61740 -0.00005 0.00002 -0.00008 -0.00005 2.61735 R30 2.62898 -0.00007 0.00009 -0.00009 -0.00000 2.62898 R31 2.04998 -0.00002 0.00006 -0.00006 0.00000 2.04998 R32 2.60163 -0.00002 0.00003 -0.00004 -0.00001 2.60162 R33 2.76644 0.00002 0.00003 0.00004 0.00006 2.76651 R34 2.62171 0.00005 0.00002 0.00004 0.00005 2.62176 R35 2.04608 0.00001 -0.00002 0.00003 0.00001 2.04609 R36 2.62012 0.00006 -0.00007 0.00006 -0.00001 2.62011 R37 2.04777 0.00002 -0.00003 0.00005 0.00001 2.04779 R38 2.04370 -0.00005 0.00014 -0.00012 0.00002 2.04371 R39 2.04232 -0.00000 0.00001 -0.00000 0.00000 2.04232 R40 2.65389 0.00007 -0.00017 0.00016 -0.00001 2.65388 R41 2.65281 0.00012 -0.00019 0.00026 0.00007 2.65288 R42 2.04286 -0.00004 0.00011 -0.00011 -0.00000 2.04286 R43 2.61431 -0.00003 -0.00000 -0.00005 -0.00005 2.61426 R44 2.05157 -0.00005 0.00015 -0.00014 0.00002 2.05159 R45 2.61671 -0.00007 0.00010 -0.00014 -0.00004 2.61667 R46 2.04945 -0.00003 0.00006 -0.00008 -0.00002 2.04943 R47 2.65450 0.00007 -0.00015 0.00017 0.00002 2.65452 R48 2.04999 -0.00001 0.00006 -0.00003 0.00003 2.05002 R49 2.65221 0.00007 -0.00012 0.00012 0.00000 2.65221 R50 2.05026 0.00000 0.00004 -0.00000 0.00004 2.05029 R51 2.69038 -0.00011 0.00026 -0.00026 0.00000 2.69038 A1 1.55782 -0.00002 0.00001 -0.00002 -0.00000 1.55781 A2 1.86440 -0.00001 0.00016 -0.00027 -0.00011 1.86429 A3 2.09142 -0.00004 0.00027 -0.00024 0.00002 2.09145 A4 1.91209 -0.00001 -0.00012 0.00017 0.00005 1.91214 A5 2.26735 0.00005 -0.00023 0.00008 -0.00016 2.26719 A6 1.95110 -0.00002 0.00017 -0.00011 0.00006 1.95116 A7 1.78011 -0.00006 0.00038 -0.00045 -0.00007 1.78005 A8 1.78548 -0.00010 0.00054 -0.00052 0.00002 1.78551 A9 1.86465 0.00001 0.00063 -0.00059 0.00004 1.86469 A10 1.89866 -0.00005 0.00024 -0.00055 -0.00031 1.89836 A11 1.93309 -0.00000 -0.00019 0.00013 -0.00006 1.93303 A12 1.92283 -0.00001 0.00020 -0.00013 0.00007 1.92289 A13 1.91522 -0.00007 -0.00060 0.00044 -0.00016 1.91506 A14 1.92837 0.00011 -0.00025 0.00065 0.00040 1.92877 A15 1.93791 0.00002 -0.00018 0.00021 0.00003 1.93795 A16 1.95762 0.00003 0.00017 -0.00016 0.00002 1.95764 A17 1.84992 -0.00003 -0.00006 -0.00009 -0.00015 1.84977 A18 1.92985 -0.00005 0.00016 -0.00025 -0.00009 1.92976 A19 1.90674 0.00002 -0.00008 0.00019 0.00011 1.90684 A20 1.87858 0.00002 -0.00002 0.00011 0.00009 1.87867 A21 1.93269 0.00004 0.00009 -0.00016 -0.00007 1.93262 A22 1.90055 -0.00002 0.00035 -0.00037 -0.00002 1.90053 A23 1.87522 -0.00001 -0.00032 0.00040 0.00008 1.87531 A24 1.89812 -0.00005 0.00003 -0.00020 -0.00017 1.89795 A25 1.95639 0.00004 -0.00019 0.00043 0.00024 1.95662 A26 1.89993 -0.00001 0.00005 -0.00011 -0.00006 1.89987 A27 2.14050 0.00012 -0.00029 0.00041 0.00013 2.14063 A28 2.11282 -0.00006 0.00006 -0.00016 -0.00010 2.11272 A29 2.02981 -0.00006 0.00023 -0.00025 -0.00003 2.02979 A30 1.92578 0.00001 -0.00041 0.00027 -0.00014 1.92564 A31 1.93246 -0.00000 -0.00001 0.00002 0.00000 1.93247 A32 1.92745 -0.00002 0.00017 -0.00015 0.00002 1.92747 A33 1.89496 0.00000 0.00010 -0.00002 0.00008 1.89503 A34 1.89195 0.00000 0.00007 -0.00006 0.00001 1.89196 A35 1.89018 0.00001 0.00010 -0.00006 0.00004 1.89022 A36 1.98691 -0.00001 -0.00001 -0.00001 -0.00001 1.98690 A37 2.11174 0.00002 0.00026 -0.00003 0.00023 2.11196 A38 2.18453 -0.00001 -0.00025 0.00004 -0.00021 2.18432 A39 2.07757 0.00002 -0.00018 0.00021 0.00003 2.07760 A40 2.04536 -0.00007 0.00034 -0.00037 -0.00003 2.04533 A41 2.16018 0.00005 -0.00016 0.00015 -0.00000 2.16018 A42 2.13354 0.00002 -0.00010 0.00013 0.00002 2.13356 A43 2.05686 -0.00002 -0.00019 0.00005 -0.00014 2.05672 A44 2.09277 0.00000 0.00029 -0.00017 0.00012 2.09289 A45 2.00114 0.00001 -0.00006 0.00004 -0.00002 2.00112 A46 2.08143 0.00005 -0.00021 0.00024 0.00004 2.08147 A47 2.20062 -0.00006 0.00026 -0.00028 -0.00002 2.20059 A48 2.04557 0.00000 0.00005 -0.00001 0.00003 2.04561 A49 2.11287 0.00000 0.00002 0.00002 0.00004 2.11291 A50 2.12473 -0.00001 -0.00007 -0.00000 -0.00007 2.12466 A51 2.06635 0.00000 0.00003 -0.00002 0.00001 2.06636 A52 2.12218 0.00001 0.00002 0.00001 0.00003 2.12221 A53 2.09465 -0.00001 -0.00005 0.00001 -0.00004 2.09461 A54 1.93134 0.00005 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2.11097 A73 2.07295 0.00002 -0.00018 0.00019 0.00001 2.07296 A74 2.09921 -0.00001 0.00028 -0.00023 0.00005 2.09926 A75 2.09292 -0.00006 0.00021 -0.00020 0.00000 2.09293 A76 2.10032 0.00001 0.00009 -0.00009 0.00000 2.10032 A77 2.08994 0.00005 -0.00030 0.00029 -0.00001 2.08993 A78 2.09327 -0.00005 0.00032 -0.00027 0.00005 2.09332 A79 2.10068 0.00001 -0.00002 0.00000 -0.00002 2.10066 A80 2.08923 0.00004 -0.00030 0.00027 -0.00003 2.08921 A81 2.08773 0.00009 -0.00040 0.00038 -0.00002 2.08772 A82 2.09729 -0.00012 0.00014 -0.00019 -0.00005 2.09725 A83 2.09816 0.00002 0.00025 -0.00019 0.00006 2.09822 A84 3.13883 0.00028 0.00228 0.00060 0.00288 3.14170 A85 3.14208 -0.00000 -0.00011 0.00009 -0.00002 3.14206 D1 0.00764 -0.00000 -0.00021 0.00032 0.00011 0.00775 D2 -3.12976 -0.00000 0.00031 -0.00015 0.00016 -3.12960 D3 -0.00678 0.00000 0.00036 -0.00040 -0.00005 -0.00682 D4 -3.14059 0.00001 0.00058 -0.00010 0.00048 -3.14011 D5 -2.88038 -0.00000 -0.00231 0.00125 -0.00107 -2.88145 D6 -0.80500 -0.00003 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0.00023 0.00013 -0.00481 D25 3.12820 0.00001 -0.00020 0.00017 -0.00003 3.12818 D26 0.01846 -0.00002 -0.00011 0.00003 -0.00008 0.01838 D27 -3.13232 -0.00002 0.00122 -0.00054 0.00069 -3.13164 D28 -0.00822 -0.00000 0.00014 -0.00017 -0.00003 -0.00825 D29 -3.14117 0.00001 0.00023 -0.00011 0.00012 -3.14104 D30 -0.94732 -0.00000 -0.00097 -0.00029 -0.00126 -0.94858 D31 1.22167 -0.00003 -0.00077 -0.00057 -0.00134 1.22033 D32 -3.01607 -0.00002 -0.00074 -0.00058 -0.00131 -3.01738 D33 -3.00694 0.00005 -0.00173 0.00078 -0.00095 -3.00789 D34 -0.83795 0.00002 -0.00153 0.00050 -0.00103 -0.83898 D35 1.20750 0.00004 -0.00150 0.00049 -0.00101 1.20650 D36 1.14932 -0.00004 -0.00116 -0.00023 -0.00139 1.14793 D37 -2.96487 -0.00007 -0.00096 -0.00052 -0.00147 -2.96634 D38 -0.91942 -0.00005 -0.00093 -0.00052 -0.00145 -0.92087 D39 1.28270 -0.00000 0.00078 -0.00004 0.00074 1.28344 D40 -0.80500 0.00003 0.00027 0.00064 0.00091 -0.80409 D41 -2.90659 0.00004 0.00031 0.00064 0.00095 -2.90563 D42 -2.96195 -0.00002 0.00179 -0.00115 0.00064 -2.96130 D43 1.23354 0.00001 0.00129 -0.00047 0.00082 1.23436 D44 -0.86805 0.00002 0.00133 -0.00047 0.00086 -0.86719 D45 -0.84284 -0.00004 0.00101 -0.00026 0.00075 -0.84209 D46 -2.93054 -0.00001 0.00050 0.00042 0.00093 -2.92961 D47 1.25106 0.00001 0.00054 0.00043 0.00097 1.25203 D48 -3.05111 -0.00005 0.00040 -0.00041 -0.00001 -3.05113 D49 0.07942 -0.00003 0.00071 -0.00021 0.00050 0.07991 D50 1.17760 -0.00002 0.00011 -0.00004 0.00007 1.17767 D51 -1.97506 -0.00000 0.00042 0.00016 0.00058 -1.97447 D52 -0.94601 -0.00004 0.00042 -0.00059 -0.00017 -0.94618 D53 2.18452 -0.00002 0.00073 -0.00039 0.00034 2.18486 D54 1.11610 0.00002 -0.00033 0.00008 -0.00024 1.11586 D55 -0.98225 0.00001 -0.00017 -0.00008 -0.00025 -0.98250 D56 -3.07571 0.00001 -0.00039 0.00008 -0.00031 -3.07602 D57 -1.06857 0.00001 -0.00054 0.00032 -0.00022 -1.06879 D58 3.11626 -0.00000 -0.00038 0.00015 -0.00023 3.11604 D59 1.02280 0.00000 -0.00060 0.00032 -0.00029 1.02252 D60 -3.13295 -0.00000 -0.00056 0.00022 -0.00034 -3.13329 D61 1.05188 -0.00001 -0.00040 0.00005 -0.00035 1.05153 D62 -1.04158 -0.00000 -0.00062 0.00022 -0.00041 -1.04199 D63 1.77867 -0.00000 -0.00200 0.00060 -0.00140 1.77727 D64 -1.35824 -0.00000 -0.00141 0.00007 -0.00134 -1.35959 D65 -2.33105 0.00001 -0.00198 0.00057 -0.00141 -2.33246 D66 0.81523 0.00001 -0.00140 0.00004 -0.00136 0.81387 D67 -0.24957 0.00001 -0.00200 0.00072 -0.00128 -0.25085 D68 2.89671 0.00001 -0.00142 0.00020 -0.00122 2.89549 D69 -0.00076 -0.00000 -0.00035 0.00067 0.00032 -0.00044 D70 3.12760 0.00002 -0.00006 0.00031 0.00025 3.12785 D71 -3.13179 -0.00002 -0.00065 0.00048 -0.00016 -3.13195 D72 -0.00342 -0.00001 -0.00036 0.00012 -0.00024 -0.00366 D73 -3.13044 -0.00001 -0.00005 -0.00030 -0.00035 -3.13079 D74 0.01752 -0.00002 -0.00016 -0.00029 -0.00044 0.01708 D75 0.00077 0.00001 0.00025 -0.00011 0.00013 0.00090 D76 -3.13446 -0.00000 0.00013 -0.00010 0.00004 -3.13442 D77 3.13241 0.00002 0.00047 -0.00035 0.00011 3.13253 D78 -0.00707 0.00002 0.00035 -0.00029 0.00006 -0.00701 D79 0.00382 0.00000 0.00019 -0.00001 0.00019 0.00401 D80 -3.13566 -0.00000 0.00008 0.00005 0.00013 -3.13553 D81 0.00127 -0.00001 0.00003 -0.00001 0.00002 0.00128 D82 -3.14060 -0.00000 -0.00025 0.00021 -0.00004 -3.14064 D83 3.13636 0.00000 0.00014 -0.00003 0.00011 3.13648 D84 -0.00550 0.00001 -0.00014 0.00019 0.00005 -0.00545 D85 0.00500 -0.00000 -0.00044 0.00042 -0.00002 0.00498 D86 3.13798 -0.00001 -0.00069 0.00009 -0.00060 3.13737 D87 -3.13388 -0.00001 0.00020 -0.00001 0.00019 -3.13369 D88 -0.00090 -0.00001 -0.00004 -0.00035 -0.00039 -0.00129 D89 -3.11319 -0.00003 -0.00281 -0.00103 -0.00383 -3.11702 D90 0.02795 -0.00003 -0.00278 -0.00104 -0.00382 0.02413 D91 0.02557 -0.00003 -0.00348 -0.00057 -0.00405 0.02152 D92 -3.11648 -0.00003 -0.00345 -0.00059 -0.00404 -3.12051 D93 3.14139 -0.00001 0.00018 -0.00019 -0.00002 3.14137 D94 -0.00156 0.00000 0.00011 -0.00013 -0.00002 -0.00158 D95 -0.00233 -0.00000 0.00029 -0.00025 0.00004 -0.00229 D96 3.13791 0.00000 0.00022 -0.00019 0.00004 3.13794 D97 3.13937 0.00001 -0.00029 0.00020 -0.00008 3.13929 D98 -0.00086 0.00000 -0.00021 0.00014 -0.00008 -0.00094 D99 -0.00196 0.00000 -0.00001 -0.00001 -0.00002 -0.00198 D100 3.14100 -0.00000 0.00006 -0.00008 -0.00002 3.14098 D101 3.14157 -0.00000 -0.00017 -0.00004 -0.00021 3.14136 D102 0.00251 -0.00001 -0.00033 -0.00020 -0.00053 0.00198 D103 0.00043 -0.00000 -0.00020 -0.00003 -0.00023 0.00020 D104 -3.13863 -0.00001 -0.00036 -0.00018 -0.00055 -3.13918 D105 -3.14108 0.00000 0.00013 0.00006 0.00019 -3.14089 D106 0.00113 0.00000 0.00020 -0.00005 0.00015 0.00128 D107 0.00007 0.00000 0.00016 0.00004 0.00020 0.00027 D108 -3.14090 0.00000 0.00023 -0.00006 0.00016 -3.14074 D109 -0.00065 0.00000 0.00010 -0.00000 0.00010 -0.00055 D110 -3.14081 -0.00000 0.00000 -0.00005 -0.00005 -3.14085 D111 3.13844 0.00001 0.00026 0.00015 0.00041 3.13885 D112 -0.00172 0.00000 0.00016 0.00010 0.00027 -0.00145 D113 -0.00034 -0.00000 -0.00002 -0.00003 -0.00005 -0.00038 D114 3.14144 -0.00000 -0.00005 -0.00004 -0.00009 3.14135 D115 3.14063 0.00000 -0.00009 0.00008 -0.00001 3.14062 D116 -0.00078 0.00000 -0.00012 0.00007 -0.00005 -0.00083 D117 0.00037 0.00000 0.00005 0.00002 0.00006 0.00043 D118 -3.14058 0.00000 -0.00005 0.00002 -0.00002 -3.14060 D119 3.14054 0.00000 0.00014 0.00007 0.00021 3.14075 D120 -0.00041 0.00000 0.00005 0.00008 0.00013 -0.00029 D121 0.00012 -0.00000 -0.00008 -0.00000 -0.00009 0.00003 D122 3.14107 -0.00000 0.00001 -0.00001 -0.00000 3.14106 D123 3.14153 -0.00000 -0.00005 0.00001 -0.00005 3.14148 D124 -0.00071 -0.00000 0.00004 -0.00000 0.00004 -0.00067 Item Value Threshold Converged? Maximum Force 0.000277 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.023427 0.000006 NO RMS Displacement 0.003958 0.000004 NO Predicted change in Energy=-1.235770D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759870 -1.444186 2.595260 2 9 0 -3.562964 -1.033689 1.723253 3 9 0 -6.946408 -0.997878 -1.520756 4 8 0 -0.807292 0.395535 -1.197115 5 7 0 -2.258456 1.998192 0.861392 6 7 0 1.601446 -1.023281 0.200167 7 7 0 -2.038060 2.787933 -0.224972 8 7 0 -3.941169 3.409866 0.843219 9 7 0 8.792919 0.586381 -1.738150 10 6 0 -1.522944 -0.145621 -0.106824 11 6 0 -0.841252 -1.499666 0.253090 12 6 0 -1.427166 0.833138 1.085979 13 6 0 -2.984982 -0.388189 -0.484954 14 6 0 -0.756518 -2.411034 -0.966517 15 6 0 0.517381 -1.305617 0.861939 16 6 0 -3.939421 -0.818747 0.437072 17 6 0 -3.436897 -0.173514 -1.788638 18 6 0 2.690228 -0.892134 1.034076 19 6 0 -5.271858 -1.030488 0.123845 20 6 0 -4.763407 -0.374053 -2.156851 21 6 0 -3.399232 2.374500 1.467877 22 6 0 2.416944 -1.083310 2.369786 23 6 0 -5.659310 -0.800213 -1.188279 24 6 0 3.998648 -0.576445 0.458235 25 6 0 -3.076398 3.614640 -0.180255 26 6 0 5.145974 -0.460622 1.259790 27 6 0 4.124269 -0.382858 -0.926510 28 6 0 6.376708 -0.162102 0.703023 29 6 0 5.350842 -0.084196 -1.495424 30 6 0 6.490353 0.029088 -0.683970 31 6 0 7.754561 0.335305 -1.262672 32 1 0 -1.480808 -1.967694 1.010320 33 1 0 -0.387456 1.155346 1.193654 34 1 0 -1.752628 0.374396 2.020541 35 1 0 -0.116339 -1.965238 -1.729055 36 1 0 -1.747970 -2.574899 -1.396507 37 1 0 -0.338293 -3.381159 -0.689317 38 1 0 -1.068574 1.331041 -1.269199 39 1 0 -2.714057 0.155150 -2.527743 40 1 0 -5.977096 -1.360058 0.876416 41 1 0 -5.102548 -0.205015 -3.172080 42 1 0 -3.779704 1.875098 2.348476 43 1 0 3.090133 -1.039528 3.214133 44 1 0 -3.201318 4.397392 -0.915328 45 1 0 5.078516 -0.607439 2.333355 46 1 0 3.240013 -0.470806 -1.548224 47 1 0 7.256301 -0.075805 1.332080 48 1 0 5.437016 0.063302 -2.566859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428973 0.000000 3 F 8.747999 4.687490 0.000000 4 O 4.496963 4.262037 6.303577 0.000000 5 N 4.895565 3.411282 6.052103 2.985270 0.000000 6 N 2.573301 5.384332 8.719405 3.125293 4.946248 7 N 5.804563 4.552550 6.332717 2.860668 1.361048 8 N 6.980776 4.545621 5.835070 4.803159 2.196514 9 N 9.350483 12.933437 15.820353 9.617339 11.440443 10 C 3.768125 2.880891 5.669172 1.411999 2.464621 11 C 2.837680 3.128295 6.377401 2.386637 3.822762 12 C 3.499609 2.907369 6.372575 2.405880 1.448735 13 C 4.962536 2.372111 4.139746 2.421514 2.834661 14 C 3.990048 4.124086 6.373298 2.816484 5.003833 15 C 1.755677 4.179118 7.840924 2.981339 4.315140 16 C 5.208865 1.357270 3.592652 3.735676 3.307693 17 C 6.200485 3.617896 3.614969 2.754730 3.623215 18 C 2.543293 6.292648 9.970111 4.343841 5.733523 19 C 6.531522 2.340605 2.347316 4.869376 4.335605 20 C 7.364396 4.114777 2.357810 4.142970 4.583897 21 C 5.757732 3.421663 5.734747 4.211489 1.345660 22 C 1.710838 6.014963 10.139821 5.030454 5.799162 23 C 7.479019 3.595302 1.343962 4.997195 4.857780 24 C 3.976120 7.680320 11.130510 5.175132 6.778100 25 C 6.929080 5.046489 6.168407 4.067614 2.089727 26 C 4.689221 8.740070 12.419573 6.496982 7.812175 27 C 4.984823 8.157106 11.103660 4.999942 7.043094 28 C 6.064089 10.029837 13.533260 7.451936 8.902697 29 C 6.297642 9.524566 12.331173 6.183992 8.233611 30 C 6.764786 10.391988 13.501904 7.324837 9.099845 31 C 8.183882 11.784578 14.763552 8.562316 10.370022 32 H 2.794053 2.390819 6.100792 3.303218 4.044153 33 H 3.168346 3.893097 7.417833 2.543492 2.078805 34 H 3.154391 2.312661 6.434226 3.353717 2.058204 35 H 4.442852 4.966431 6.901377 2.516669 5.196908 36 H 4.847884 3.924594 5.433801 3.122197 5.125609 37 H 3.968157 4.661504 7.073790 3.839431 5.918542 38 H 5.096973 4.557269 6.327407 0.973979 2.529887 39 H 6.393058 4.494991 4.500699 2.337543 3.884664 40 H 6.953287 2.579085 2.610971 5.840249 5.010624 41 H 8.316591 5.198202 2.599101 4.765540 5.404801 42 H 5.629057 2.983106 5.766538 4.857526 2.130907 43 H 2.444766 6.818099 11.097435 6.058750 6.585632 44 H 7.882846 6.048928 6.595542 4.671790 3.130796 45 H 4.406750 8.673471 12.633504 6.936348 7.923835 46 H 4.926159 7.569670 10.200085 4.153855 6.491176 47 H 6.758084 10.868627 14.515709 8.464072 9.749544 48 H 7.127109 10.030358 12.472755 6.401403 8.643899 6 7 8 9 10 6 N 0.000000 7 N 5.286975 0.000000 8 N 7.126492 2.269286 0.000000 9 N 7.620064 11.155566 13.296336 0.000000 10 C 3.259807 2.980779 4.403622 10.469675 0.000000 11 C 2.489280 4.477097 5.836201 10.056535 1.558101 12 C 3.661072 2.431668 3.608139 10.605977 1.545937 13 C 4.680605 3.324456 4.135645 11.884413 1.529503 14 C 2.974392 5.405692 6.877502 10.038510 2.541373 15 C 1.301097 4.946596 6.489592 8.878325 2.539098 16 C 5.549699 4.130571 4.248073 12.993016 2.566765 17 C 5.482915 3.629321 4.474548 12.253506 2.548037 18 C 1.377698 6.122484 7.906899 6.863970 4.428290 19 C 6.873732 5.015921 4.690946 14.279330 3.858828 20 C 6.818239 4.599764 4.898422 13.596754 3.841275 21 C 6.177280 2.211211 1.325095 12.732813 3.514421 22 C 2.318596 6.447198 7.933766 7.766342 4.747165 23 C 7.395682 5.188083 4.980337 14.529003 4.325224 24 C 2.452109 6.944613 8.892670 5.400122 5.567124 25 C 6.598277 1.328002 1.355456 12.348201 4.069173 26 C 3.742067 8.022965 9.885868 4.835708 6.814788 27 C 2.836226 6.965656 9.086693 4.836785 5.711320 28 C 4.878281 8.965055 10.919579 3.515342 7.941072 29 C 4.220768 8.028639 10.198980 3.515179 7.012911 30 C 5.078444 8.975285 11.071523 2.593007 8.035954 31 C 6.468885 10.148282 12.275089 1.169319 9.361590 32 H 3.323937 4.944944 5.916033 10.937407 2.137695 33 H 3.112742 2.720723 4.223096 9.653937 2.161733 34 H 4.064120 3.308922 3.922993 11.197378 2.202012 35 H 2.749539 5.343025 7.080795 9.267456 2.814458 36 H 4.021875 5.496965 6.756028 11.010030 2.759586 37 H 3.180150 6.415802 7.838839 10.011017 3.494481 38 H 3.851088 2.037854 4.127424 9.900681 1.933416 39 H 5.239633 3.562481 4.843797 11.542093 2.714786 40 H 7.616103 5.825367 5.186355 15.125407 4.720285 41 H 7.548851 5.199449 5.526192 13.991657 4.713055 42 H 6.478627 3.238708 2.155778 13.282777 3.899330 43 H 3.361613 7.264659 8.652026 7.725960 5.753982 44 H 7.327658 2.102408 2.148273 12.612001 4.910151 45 H 4.100419 8.289707 9.985688 5.639074 7.053157 46 H 2.459066 6.342589 8.505762 5.655836 4.986897 47 H 5.844341 9.849393 11.737641 3.496570 8.896654 48 H 4.852700 8.293660 10.525135 3.496064 7.384880 11 12 13 14 15 11 C 0.000000 12 C 2.545383 0.000000 13 C 2.525009 2.527105 0.000000 14 C 1.524866 3.897072 3.047927 0.000000 15 C 1.501411 2.899264 3.862945 2.487573 0.000000 16 C 3.177444 3.075911 1.395157 3.825743 4.503403 17 C 3.558751 3.649081 1.396390 3.587034 4.893213 18 C 3.667477 4.464549 5.896561 4.264915 2.218528 19 C 4.457253 4.379550 2.452138 4.845936 5.842582 20 C 4.739000 4.806637 2.440949 4.649875 6.153668 21 C 4.798764 2.531933 3.408461 5.984276 5.408353 22 C 3.907633 4.483093 6.149272 4.792143 2.435439 23 C 5.077446 5.074557 2.795793 5.165393 6.527660 24 C 4.931435 5.640961 7.049549 5.292187 3.579649 25 C 5.598195 3.472760 4.015450 6.504521 6.181452 26 C 6.159540 6.701508 8.316360 6.603028 4.721883 27 C 5.224472 6.028863 7.122953 5.285563 4.130336 28 C 7.354622 7.876396 9.439473 7.663418 5.971984 29 C 6.588087 7.310714 8.402347 6.556963 5.514651 30 C 7.547689 8.152689 9.486607 7.651874 6.312501 31 C 8.919229 9.490422 10.791945 8.948103 7.719026 32 H 1.096121 2.802368 2.644470 2.151519 2.110243 33 H 2.853012 1.093805 3.456497 4.185883 2.642935 34 H 2.732507 1.090769 2.894432 4.203971 3.052498 35 H 2.161285 4.180143 3.501997 1.090883 2.747717 36 H 2.167818 4.228519 2.672608 1.093032 3.441435 37 H 2.163588 4.700811 4.000575 1.092197 2.728818 38 H 3.222102 2.433795 2.691359 3.767243 3.742856 39 H 3.738830 3.895477 2.131105 3.585343 4.905709 40 H 5.175415 5.055283 3.427915 5.635192 6.494721 41 H 5.618412 5.719900 3.426118 5.349673 7.004873 42 H 4.941070 2.866010 3.712462 6.204818 5.549026 43 H 4.943207 5.333097 7.142445 5.844279 3.496094 44 H 6.458359 4.456091 4.809762 7.234247 7.036456 45 H 6.337762 6.779020 8.544644 6.941883 4.843188 46 H 4.578211 5.515602 6.315690 4.480528 3.730754 47 H 8.292283 8.734377 10.405915 8.656911 6.866331 48 H 7.057735 7.813633 8.687245 6.858811 6.150886 16 17 18 19 20 16 C 0.000000 17 C 2.371210 0.000000 18 C 6.656880 6.784232 0.000000 19 C 1.385040 2.785511 8.015141 0.000000 20 C 2.757742 1.391195 8.124475 2.427139 0.000000 21 C 3.398704 4.135056 6.923915 4.111824 4.749124 22 C 6.648966 7.237934 1.376718 8.010289 8.517684 23 C 2.366459 2.385854 8.640723 1.387377 1.386501 24 C 7.941794 7.778054 1.463972 9.287640 9.146214 25 C 4.558598 4.131219 7.418867 5.146818 4.760526 26 C 9.129596 9.112685 2.503565 10.495063 10.482212 27 C 8.189776 7.613036 2.481881 9.476807 8.972435 28 C 10.340427 10.124987 3.772622 11.695240 11.503302 29 C 9.517515 8.793084 3.758989 10.786995 10.139997 30 C 10.524055 9.990578 4.270981 11.837436 11.356893 31 C 11.873086 11.215359 5.694657 13.171006 12.569895 32 H 2.773710 3.857400 4.307545 4.004529 4.831782 33 H 4.133511 4.467553 3.699970 5.457082 5.719606 34 H 2.951784 4.200811 4.724001 4.237468 5.203419 35 H 4.541200 3.773583 4.082067 5.557550 4.930529 36 H 3.353884 2.961907 5.332639 4.136963 3.809817 37 H 4.561012 4.593347 4.282204 5.525120 5.547790 38 H 3.971738 2.853499 4.937224 5.018464 4.164980 39 H 3.352628 1.084802 6.556650 3.870272 2.148826 40 H 2.153639 3.868205 8.681378 1.082747 3.412618 41 H 3.841290 2.165478 8.882074 3.401939 1.083642 42 H 3.306929 4.629259 7.158579 3.951954 5.130724 43 H 7.561445 8.269210 2.221328 8.914756 9.537737 44 H 5.438923 4.659544 8.154114 5.901601 5.171865 45 H 9.217577 9.470554 2.733696 10.592033 10.820345 46 H 7.456992 6.687849 2.673585 8.692584 8.027111 47 H 11.255984 11.139700 4.648033 12.622441 12.519383 48 H 9.885300 8.911119 4.628654 11.095776 10.218023 21 22 23 24 25 21 C 0.000000 22 C 6.826258 0.000000 23 C 4.716135 8.829828 0.000000 24 C 8.028454 2.532336 9.799858 0.000000 25 C 2.087704 7.664871 5.213298 8.247977 0.000000 26 C 9.005652 3.011219 11.084337 1.404373 9.289181 27 C 8.362964 3.777719 9.795974 1.403843 8.269612 28 C 10.128591 4.393911 12.200407 2.426267 10.217885 29 C 9.559819 4.954375 11.037684 2.426422 9.296743 30 C 10.389191 5.211095 12.188371 2.807116 10.229010 31 C 11.662817 6.610399 13.462052 4.230803 11.368172 32 H 4.769105 4.221701 4.863818 5.680212 5.926705 33 H 3.260725 3.776179 6.106575 4.772614 3.894375 34 H 2.648992 4.430825 5.190221 6.035070 4.134616 35 H 6.311187 4.898553 5.689837 4.862726 6.503519 36 H 5.952136 5.810019 4.300169 6.360622 6.446269 37 H 6.866618 4.714823 5.934936 5.290780 7.529778 38 H 3.743309 5.587499 5.061980 5.683245 3.229857 39 H 4.621684 7.200469 3.373633 7.383204 4.196434 40 H 4.576258 8.530337 2.162726 10.015208 5.854761 41 H 5.575338 9.382241 2.144693 9.805555 5.257953 42 H 1.081487 6.866665 4.816518 8.371728 3.148829 43 H 7.537696 1.080751 9.797513 2.938506 8.438558 44 H 3.132240 8.508522 5.755981 8.858061 1.081036 45 H 9.028467 2.704024 11.302211 2.164059 9.520862 46 H 7.827657 4.050113 8.912689 2.147689 7.645865 47 H 10.934478 5.050868 13.179149 3.409772 11.075703 48 H 9.984989 5.899663 11.214926 3.410187 9.528173 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383405 2.788834 0.000000 29 C 2.788345 1.384682 2.427270 0.000000 30 C 2.413581 2.413893 1.404712 1.403487 0.000000 31 C 3.714975 3.715883 2.451499 2.451126 1.423687 32 H 6.800570 6.138396 8.068157 7.516500 8.390302 33 H 5.764944 5.216975 6.908712 6.457218 7.217908 34 H 6.990473 6.617889 8.252866 7.939244 8.682186 35 H 6.236105 4.596821 7.164214 5.786448 6.979823 36 H 7.684566 6.285629 8.731553 7.523731 8.669396 37 H 6.511969 5.381498 7.575762 6.624653 7.632838 38 H 6.944527 5.479097 7.845468 6.577460 7.692526 39 H 8.746695 7.043869 9.653005 8.134222 9.388107 40 H 11.165960 10.307426 12.412962 11.643695 12.641274 41 H 11.168662 9.497808 12.115758 10.587688 11.859210 42 H 9.290240 8.848542 10.488585 10.098578 10.866350 43 H 2.895008 4.318053 4.228135 5.310686 5.281916 44 H 9.899936 8.747293 10.730640 9.672672 10.633161 45 H 1.085656 3.404078 2.131106 3.873951 3.391563 46 H 3.393779 1.084514 3.873276 2.146591 3.400226 47 H 2.146343 3.873646 1.084824 3.409636 2.159197 48 H 3.873299 2.147815 3.409686 1.084968 2.157768 31 32 33 34 35 31 C 0.000000 32 H 9.785824 0.000000 33 H 8.543913 3.313972 0.000000 34 H 10.058213 2.565116 1.776885 0.000000 35 H 8.213469 3.060385 4.284131 4.712833 0.000000 36 H 9.939079 2.496576 4.740745 4.513822 1.773272 37 H 8.923851 2.488371 4.912013 4.842300 1.770635 38 H 8.879147 4.030856 2.561335 3.493636 3.461744 39 H 10.546317 4.306421 4.501362 4.653956 3.447040 40 H 14.000298 4.539136 6.137750 4.707811 6.442297 41 H 13.009344 5.806592 6.568281 6.206528 5.481148 42 H 12.184032 4.673611 3.654997 2.543361 6.692883 43 H 6.609753 5.158662 4.581860 5.184224 5.964353 44 H 11.689846 6.868959 4.782937 5.186765 7.117746 45 H 4.580545 6.828283 5.855184 6.908428 6.733002 46 H 4.594833 5.574315 4.829161 6.194911 3.678469 47 H 2.673951 8.945381 7.743508 9.046406 8.203434 48 H 2.673183 8.048444 7.018439 8.534166 5.971318 36 37 38 39 40 36 H 0.000000 37 H 1.771260 0.000000 38 H 3.966630 4.803582 0.000000 39 H 3.109049 4.639994 2.382071 0.000000 40 H 4.952527 6.191322 5.994937 4.952936 0.000000 41 H 4.474618 6.241004 4.717348 2.499956 4.299916 42 H 6.160789 6.978520 4.553438 5.279331 4.178724 43 H 6.857304 5.698620 6.558561 8.251365 9.369221 44 H 7.138389 8.291794 3.751844 4.564419 6.638036 45 H 8.023945 6.794990 7.383957 9.216073 11.176568 46 H 5.415737 4.691711 4.678507 6.066484 9.572082 47 H 9.734863 8.525800 8.834557 10.693905 13.303372 48 H 7.742987 6.981666 6.753797 8.151683 12.006833 41 42 43 44 45 41 H 0.000000 42 H 6.045934 0.000000 43 H 10.421140 7.512595 0.000000 44 H 5.467152 4.165202 9.284122 0.000000 45 H 11.581271 9.199527 2.217236 10.205779 0.000000 46 H 8.503287 8.364447 4.798537 8.098806 4.297141 47 H 13.154668 11.253110 4.672027 11.594055 2.455185 48 H 10.560335 10.601465 6.335926 9.804729 4.958883 46 47 48 46 H 0.000000 47 H 4.958099 0.000000 48 H 2.479860 4.304750 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2937525 0.0605644 0.0594231 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2165278832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= -0.000012 -0.000103 -0.000230 Rot= 1.000000 -0.000031 -0.000005 0.000019 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= 40804032. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1462 488. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1462 488. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829405 A.U. after 8 cycles NFock= 8 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 0.000081937 -0.000004019 0.000162048 2 9 0.000009602 -0.000021244 0.000036469 3 9 0.000074146 0.000007036 0.000001926 4 8 -0.000023926 -0.000069421 0.000035506 5 7 0.000164339 -0.000061894 -0.000049334 6 7 -0.000059702 0.000021590 -0.000062273 7 7 0.000075646 -0.000007184 0.000028835 8 7 -0.000131260 0.000033465 0.000051989 9 7 0.000118188 0.000033972 -0.000060501 10 6 -0.000008597 0.000148447 -0.000098035 11 6 -0.000011445 -0.000129102 0.000093471 12 6 -0.000082800 -0.000030614 0.000046036 13 6 0.000020127 -0.000052763 0.000199847 14 6 -0.000020732 -0.000005037 0.000015864 15 6 -0.000012897 0.000002748 -0.000177312 16 6 -0.000040183 0.000014643 -0.000158017 17 6 -0.000114279 -0.000001269 -0.000172392 18 6 0.000061032 -0.000016495 0.000053439 19 6 0.000055965 -0.000018853 0.000068882 20 6 0.000122935 0.000053213 -0.000015954 21 6 -0.000189132 0.000075526 -0.000029726 22 6 -0.000041307 -0.000016051 -0.000044499 23 6 -0.000138164 -0.000026520 0.000009059 24 6 -0.000039252 0.000002433 0.000034512 25 6 0.000031744 -0.000056101 0.000055886 26 6 0.000013138 -0.000010720 0.000117798 27 6 0.000041938 0.000006890 -0.000076624 28 6 0.000125126 0.000007309 0.000086926 29 6 -0.000052248 0.000006832 -0.000130086 30 6 0.000008625 0.000010474 -0.000024983 31 6 -0.000212978 -0.000057384 0.000122091 32 1 0.000023095 0.000059848 -0.000047882 33 1 -0.000013512 -0.000009113 -0.000036629 34 1 0.000059035 0.000034810 0.000001037 35 1 0.000027920 0.000002813 -0.000039673 36 1 0.000030492 0.000005007 0.000006775 37 1 -0.000009000 0.000022246 0.000002549 38 1 0.000033237 0.000008768 0.000021115 39 1 -0.000018709 0.000009895 0.000010411 40 1 -0.000007227 0.000001176 0.000002161 41 1 -0.000006811 -0.000000143 -0.000018466 42 1 0.000065926 0.000053025 -0.000008122 43 1 -0.000016363 -0.000022811 0.000002665 44 1 0.000009462 -0.000028575 0.000026032 45 1 0.000014364 0.000021453 -0.000055339 46 1 0.000029702 0.000006970 -0.000007691 47 1 -0.000030781 -0.000006536 0.000010620 48 1 -0.000016414 0.000001258 0.000009585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212978 RMS 0.000065649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175801 RMS 0.000036754 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.11D-06 DEPred=-1.24D-06 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 5.0454D-01 3.2753D-02 Trust test= 9.01D-01 RLast= 1.09D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00204 0.00379 0.00466 0.00704 0.00854 Eigenvalues --- 0.00970 0.01060 0.01282 0.01503 0.01673 Eigenvalues --- 0.01688 0.01759 0.01790 0.01804 0.01959 Eigenvalues --- 0.02037 0.02044 0.02119 0.02127 0.02138 Eigenvalues --- 0.02161 0.02171 0.02172 0.02190 0.02208 Eigenvalues --- 0.02213 0.02232 0.02240 0.02258 0.02261 Eigenvalues --- 0.02272 0.02339 0.02437 0.02458 0.02665 Eigenvalues --- 0.02704 0.02840 0.03894 0.04916 0.05015 Eigenvalues --- 0.05408 0.05606 0.05654 0.05682 0.05881 Eigenvalues --- 0.06792 0.07443 0.08206 0.09282 0.12705 Eigenvalues --- 0.14811 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16016 0.16027 0.16148 0.16233 0.16998 Eigenvalues --- 0.17323 0.18957 0.19238 0.21983 0.22309 Eigenvalues --- 0.22460 0.22826 0.23305 0.23640 0.24170 Eigenvalues --- 0.24336 0.24546 0.24819 0.24897 0.24995 Eigenvalues --- 0.25006 0.25131 0.25518 0.26001 0.27171 Eigenvalues --- 0.27544 0.28100 0.28871 0.29668 0.30115 Eigenvalues --- 0.30993 0.32360 0.32818 0.33578 0.34301 Eigenvalues --- 0.34410 0.34525 0.34620 0.34967 0.35302 Eigenvalues --- 0.35348 0.35375 0.35395 0.35501 0.35540 Eigenvalues --- 0.35609 0.35678 0.35869 0.35906 0.36524 Eigenvalues --- 0.36844 0.39113 0.41414 0.42007 0.42217 Eigenvalues --- 0.42894 0.43461 0.44575 0.45183 0.45986 Eigenvalues --- 0.46699 0.46895 0.47061 0.47424 0.47506 Eigenvalues --- 0.48056 0.48160 0.48589 0.50648 0.51893 Eigenvalues --- 0.52850 0.53281 0.55289 0.56349 0.60373 Eigenvalues --- 0.61854 0.65589 1.23660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.56997808D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42391 -0.34150 0.27686 -0.24893 -0.10605 RFO-DIIS coefs: -0.03097 -0.04088 0.05365 0.01391 Iteration 1 RMS(Cart)= 0.00303662 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31775 0.00014 -0.00001 0.00016 0.00015 3.31790 R2 3.23301 -0.00007 0.00029 -0.00027 0.00002 3.23303 R3 2.56487 0.00004 0.00016 -0.00008 0.00008 2.56495 R4 2.53972 -0.00007 -0.00026 0.00011 -0.00015 2.53957 R5 2.66829 -0.00006 -0.00007 0.00005 -0.00002 2.66827 R6 1.84055 -0.00000 -0.00003 0.00001 -0.00001 1.84054 R7 2.57201 -0.00008 0.00003 -0.00008 -0.00005 2.57196 R8 2.73771 -0.00001 -0.00021 0.00012 -0.00009 2.73763 R9 2.54293 0.00018 0.00007 0.00010 0.00017 2.54310 R10 2.45872 0.00002 -0.00019 0.00016 -0.00003 2.45868 R11 2.60347 0.00009 -0.00016 0.00018 0.00002 2.60349 R12 2.50956 0.00002 0.00006 -0.00001 0.00005 2.50961 R13 2.50407 -0.00003 -0.00018 0.00012 -0.00007 2.50400 R14 2.56144 0.00004 -0.00010 0.00009 -0.00001 2.56143 R15 2.20969 0.00014 -0.00009 0.00011 0.00002 2.20971 R16 2.94438 0.00007 0.00008 0.00007 0.00016 2.94454 R17 2.92140 0.00005 0.00008 0.00004 0.00012 2.92152 R18 2.89034 0.00005 -0.00000 0.00008 0.00008 2.89042 R19 2.88158 -0.00001 0.00001 -0.00001 -0.00001 2.88157 R20 2.83726 -0.00001 0.00002 0.00000 0.00002 2.83728 R21 2.07137 -0.00007 0.00024 -0.00024 -0.00000 2.07137 R22 2.06699 -0.00002 0.00003 -0.00005 -0.00003 2.06697 R23 2.06125 -0.00003 0.00001 -0.00003 -0.00003 2.06123 R24 2.63646 -0.00005 -0.00003 -0.00004 -0.00007 2.63639 R25 2.63879 0.00016 -0.00012 0.00024 0.00012 2.63891 R26 2.06147 0.00004 -0.00007 0.00011 0.00003 2.06150 R27 2.06553 -0.00003 0.00001 -0.00007 -0.00005 2.06548 R28 2.06395 -0.00002 0.00001 -0.00004 -0.00003 2.06392 R29 2.61735 -0.00004 -0.00005 -0.00003 -0.00007 2.61727 R30 2.62898 -0.00007 0.00001 -0.00006 -0.00005 2.62892 R31 2.04998 -0.00002 0.00004 -0.00005 -0.00001 2.04997 R32 2.60162 -0.00002 -0.00000 -0.00002 -0.00002 2.60160 R33 2.76651 -0.00000 0.00007 -0.00003 0.00004 2.76654 R34 2.62176 0.00004 0.00007 0.00000 0.00008 2.62184 R35 2.04609 0.00001 0.00001 0.00001 0.00001 2.04611 R36 2.62011 0.00007 -0.00003 0.00008 0.00006 2.62017 R37 2.04779 0.00002 0.00000 0.00002 0.00003 2.04781 R38 2.04371 -0.00006 0.00010 -0.00013 -0.00004 2.04368 R39 2.04232 -0.00001 0.00001 -0.00002 -0.00001 2.04232 R40 2.65388 0.00007 -0.00012 0.00016 0.00004 2.65392 R41 2.65288 0.00010 -0.00002 0.00013 0.00011 2.65299 R42 2.04286 -0.00004 0.00005 -0.00007 -0.00002 2.04284 R43 2.61426 -0.00000 -0.00005 0.00002 -0.00003 2.61423 R44 2.05159 -0.00006 0.00011 -0.00015 -0.00004 2.05155 R45 2.61667 -0.00006 -0.00000 -0.00006 -0.00006 2.61661 R46 2.04943 -0.00002 0.00001 -0.00004 -0.00003 2.04941 R47 2.65452 0.00007 -0.00006 0.00012 0.00006 2.65459 R48 2.05002 -0.00002 0.00006 -0.00006 0.00000 2.05002 R49 2.65221 0.00006 -0.00008 0.00012 0.00004 2.65225 R50 2.05029 -0.00001 0.00006 -0.00005 0.00002 2.05031 R51 2.69038 -0.00011 0.00016 -0.00024 -0.00008 2.69030 A1 1.55781 -0.00001 -0.00005 0.00002 -0.00003 1.55778 A2 1.86429 0.00001 0.00001 0.00004 0.00005 1.86434 A3 2.09145 -0.00006 0.00003 -0.00005 -0.00002 2.09142 A4 1.91214 -0.00003 -0.00001 -0.00005 -0.00006 1.91208 A5 2.26719 0.00009 -0.00015 0.00018 0.00003 2.26722 A6 1.95116 -0.00004 0.00020 -0.00018 0.00003 1.95118 A7 1.78005 -0.00003 0.00008 -0.00009 -0.00000 1.78004 A8 1.78551 -0.00011 0.00030 -0.00035 -0.00005 1.78546 A9 1.86469 -0.00002 0.00041 -0.00045 -0.00003 1.86466 A10 1.89836 -0.00001 -0.00023 0.00015 -0.00008 1.89828 A11 1.93303 0.00002 -0.00023 0.00037 0.00014 1.93317 A12 1.92289 -0.00001 0.00006 -0.00014 -0.00008 1.92282 A13 1.91506 -0.00003 -0.00043 0.00018 -0.00025 1.91481 A14 1.92877 0.00005 0.00041 -0.00013 0.00028 1.92906 A15 1.93795 0.00003 -0.00004 0.00011 0.00007 1.93802 A16 1.95764 0.00001 0.00000 -0.00002 -0.00001 1.95762 A17 1.84977 -0.00002 -0.00019 -0.00000 -0.00019 1.84958 A18 1.92976 -0.00004 -0.00002 -0.00012 -0.00014 1.92961 A19 1.90684 0.00001 0.00020 -0.00002 0.00017 1.90702 A20 1.87867 0.00002 0.00005 0.00006 0.00011 1.87878 A21 1.93262 0.00004 -0.00006 0.00011 0.00006 1.93268 A22 1.90053 -0.00002 0.00012 -0.00023 -0.00011 1.90042 A23 1.87531 -0.00000 0.00006 0.00012 0.00018 1.87549 A24 1.89795 -0.00004 -0.00026 -0.00014 -0.00039 1.89755 A25 1.95662 0.00003 0.00017 0.00019 0.00035 1.95697 A26 1.89987 -0.00000 -0.00002 -0.00007 -0.00009 1.89978 A27 2.14063 0.00003 0.00015 -0.00018 -0.00003 2.14060 A28 2.11272 0.00001 -0.00020 0.00026 0.00006 2.11278 A29 2.02979 -0.00004 0.00005 -0.00008 -0.00003 2.02976 A30 1.92564 0.00003 -0.00044 0.00038 -0.00006 1.92558 A31 1.93247 0.00000 0.00003 0.00001 0.00003 1.93250 A32 1.92747 -0.00003 0.00012 -0.00017 -0.00005 1.92741 A33 1.89503 -0.00001 0.00014 -0.00007 0.00007 1.89510 A34 1.89196 -0.00000 0.00006 -0.00007 -0.00001 1.89195 A35 1.89022 0.00001 0.00010 -0.00008 0.00003 1.89024 A36 1.98690 -0.00001 -0.00004 0.00002 -0.00002 1.98688 A37 2.11196 -0.00001 0.00030 -0.00015 0.00015 2.11212 A38 2.18432 0.00002 -0.00026 0.00013 -0.00013 2.18418 A39 2.07760 -0.00002 -0.00000 -0.00009 -0.00009 2.07751 A40 2.04533 -0.00003 0.00006 -0.00003 0.00003 2.04536 A41 2.16018 0.00005 -0.00006 0.00012 0.00007 2.16025 A42 2.13356 0.00000 -0.00002 0.00000 -0.00002 2.13354 A43 2.05672 0.00001 -0.00036 0.00027 -0.00009 2.05663 A44 2.09289 -0.00001 0.00037 -0.00027 0.00010 2.09299 A45 2.00112 0.00001 -0.00006 0.00006 -0.00000 2.00112 A46 2.08147 0.00004 -0.00011 0.00018 0.00007 2.08153 A47 2.20059 -0.00005 0.00017 -0.00024 -0.00007 2.20053 A48 2.04561 -0.00001 0.00009 -0.00009 -0.00000 2.04561 A49 2.11291 0.00001 0.00005 -0.00000 0.00005 2.11296 A50 2.12466 0.00000 -0.00014 0.00009 -0.00005 2.12461 A51 2.06636 0.00000 0.00006 -0.00004 0.00003 2.06639 A52 2.12221 0.00000 0.00007 -0.00005 0.00002 2.12223 A53 2.09461 -0.00000 -0.00014 0.00009 -0.00005 2.09456 A54 1.93131 0.00006 -0.00015 0.00021 0.00006 1.93136 A55 2.13659 -0.00005 -0.00006 -0.00010 -0.00016 2.13643 A56 2.21526 -0.00001 0.00022 -0.00011 0.00011 2.21536 A57 1.92775 0.00005 -0.00005 0.00008 0.00003 1.92779 A58 2.10470 -0.00004 0.00012 -0.00018 -0.00006 2.10464 A59 2.25070 -0.00000 -0.00007 0.00010 0.00002 2.25072 A60 2.06804 0.00002 0.00001 0.00001 0.00002 2.06806 A61 2.08428 -0.00001 0.00012 -0.00009 0.00003 2.08430 A62 2.13086 -0.00001 -0.00013 0.00008 -0.00005 2.13082 A63 2.12168 -0.00005 0.00007 -0.00016 -0.00009 2.12160 A64 2.09174 0.00002 -0.00007 0.00011 0.00004 2.09178 A65 2.06976 0.00003 -0.00000 0.00005 0.00005 2.06981 A66 2.01552 0.00011 -0.00023 0.00029 0.00006 2.01559 A67 2.11555 -0.00006 0.00013 -0.00018 -0.00005 2.11550 A68 2.15208 -0.00005 0.00010 -0.00011 -0.00001 2.15207 A69 2.11168 -0.00002 0.00002 -0.00003 -0.00002 2.11167 A70 2.09727 0.00002 -0.00009 0.00013 0.00004 2.09730 A71 2.07423 -0.00001 0.00007 -0.00009 -0.00002 2.07421 A72 2.11097 0.00001 -0.00013 0.00010 -0.00003 2.11094 A73 2.07296 0.00002 -0.00016 0.00019 0.00003 2.07299 A74 2.09926 -0.00003 0.00029 -0.00029 -0.00000 2.09926 A75 2.09293 -0.00005 0.00012 -0.00018 -0.00006 2.09287 A76 2.10032 0.00000 0.00009 -0.00010 -0.00001 2.10031 A77 2.08993 0.00005 -0.00021 0.00028 0.00007 2.09000 A78 2.09332 -0.00006 0.00023 -0.00027 -0.00004 2.09328 A79 2.10066 0.00001 0.00000 0.00000 0.00000 2.10066 A80 2.08921 0.00005 -0.00023 0.00027 0.00004 2.08924 A81 2.08772 0.00009 -0.00024 0.00033 0.00009 2.08781 A82 2.09725 -0.00005 0.00006 -0.00013 -0.00007 2.09718 A83 2.09822 -0.00004 0.00018 -0.00020 -0.00002 2.09820 A84 3.14170 0.00002 0.00155 -0.00083 0.00072 3.14243 A85 3.14206 -0.00000 0.00000 -0.00014 -0.00014 3.14192 D1 0.00775 -0.00000 -0.00001 -0.00008 -0.00008 0.00767 D2 -3.12960 -0.00000 0.00028 -0.00030 -0.00002 -3.12962 D3 -0.00682 0.00000 0.00008 0.00011 0.00019 -0.00663 D4 -3.14011 0.00000 0.00062 -0.00003 0.00059 -3.13952 D5 -2.88145 0.00002 -0.00136 0.00106 -0.00030 -2.88175 D6 -0.80612 -0.00001 -0.00118 0.00073 -0.00045 -0.80657 D7 1.31681 0.00005 -0.00097 0.00091 -0.00006 1.31675 D8 3.00540 0.00000 -0.00062 0.00015 -0.00046 3.00494 D9 0.01615 -0.00001 0.00020 -0.00032 -0.00012 0.01603 D10 -1.03451 0.00002 -0.00048 -0.00001 -0.00049 -1.03499 D11 1.05146 -0.00002 -0.00075 -0.00025 -0.00100 1.05046 D12 3.10657 -0.00004 -0.00069 -0.00038 -0.00107 3.10550 D13 1.91958 0.00003 -0.00146 0.00055 -0.00091 1.91867 D14 -2.27763 -0.00001 -0.00173 0.00030 -0.00143 -2.27906 D15 -0.22252 -0.00003 -0.00167 0.00017 -0.00150 -0.22402 D16 -0.02292 0.00001 -0.00018 0.00033 0.00015 -0.02277 D17 3.12665 0.00004 -0.00124 0.00142 0.00018 3.12683 D18 -2.99205 0.00001 0.00071 -0.00017 0.00054 -2.99151 D19 0.15751 0.00003 -0.00034 0.00091 0.00057 0.15809 D20 -0.00630 0.00000 -0.00007 0.00002 -0.00005 -0.00635 D21 3.13085 0.00000 -0.00037 0.00025 -0.00011 3.13073 D22 0.00087 0.00000 0.00014 0.00007 0.00020 0.00107 D23 3.13975 0.00001 -0.00022 0.00028 0.00006 3.13981 D24 -0.00481 0.00001 -0.00015 0.00021 0.00006 -0.00475 D25 3.12818 0.00001 -0.00022 0.00020 -0.00002 3.12816 D26 0.01838 -0.00001 0.00008 -0.00019 -0.00010 0.01827 D27 -3.13164 -0.00004 0.00120 -0.00134 -0.00014 -3.13178 D28 -0.00825 -0.00000 0.00005 -0.00002 0.00002 -0.00823 D29 -3.14104 0.00000 0.00012 -0.00001 0.00011 -3.14094 D30 -0.94858 0.00000 -0.00008 -0.00005 -0.00014 -0.94872 D31 1.22033 -0.00002 -0.00014 -0.00015 -0.00028 1.22005 D32 -3.01738 -0.00001 -0.00019 -0.00008 -0.00027 -3.01765 D33 -3.00789 0.00003 -0.00008 0.00009 0.00001 -3.00787 D34 -0.83898 0.00000 -0.00013 0.00000 -0.00013 -0.83911 D35 1.20650 0.00002 -0.00018 0.00006 -0.00012 1.20638 D36 1.14793 -0.00000 -0.00035 0.00023 -0.00013 1.14781 D37 -2.96634 -0.00003 -0.00041 0.00014 -0.00027 -2.96661 D38 -0.92087 -0.00002 -0.00046 0.00020 -0.00026 -0.92113 D39 1.28344 -0.00000 -0.00013 0.00010 -0.00003 1.28341 D40 -0.80409 0.00003 -0.00008 0.00039 0.00032 -0.80377 D41 -2.90563 0.00004 0.00002 0.00045 0.00047 -2.90516 D42 -2.96130 -0.00003 0.00027 -0.00043 -0.00016 -2.96146 D43 1.23436 -0.00000 0.00032 -0.00014 0.00019 1.23455 D44 -0.86719 0.00001 0.00042 -0.00008 0.00034 -0.86685 D45 -0.84209 -0.00004 0.00005 -0.00038 -0.00034 -0.84242 D46 -2.92961 -0.00001 0.00010 -0.00009 0.00001 -2.92960 D47 1.25203 -0.00000 0.00019 -0.00003 0.00016 1.25219 D48 -3.05113 -0.00004 -0.00088 -0.00016 -0.00104 -3.05216 D49 0.07991 -0.00003 -0.00008 -0.00028 -0.00037 0.07955 D50 1.17767 -0.00002 -0.00098 0.00005 -0.00093 1.17674 D51 -1.97447 -0.00000 -0.00019 -0.00007 -0.00026 -1.97473 D52 -0.94618 -0.00001 -0.00104 0.00019 -0.00085 -0.94703 D53 2.18486 -0.00000 -0.00025 0.00007 -0.00018 2.18468 D54 1.11586 0.00001 -0.00026 0.00010 -0.00016 1.11570 D55 -0.98250 -0.00000 -0.00017 -0.00006 -0.00023 -0.98273 D56 -3.07602 0.00001 -0.00040 0.00014 -0.00025 -3.07627 D57 -1.06879 0.00001 -0.00023 0.00013 -0.00009 -1.06888 D58 3.11604 -0.00000 -0.00013 -0.00003 -0.00016 3.11588 D59 1.02252 0.00001 -0.00036 0.00018 -0.00018 1.02233 D60 -3.13329 0.00000 -0.00040 0.00015 -0.00025 -3.13354 D61 1.05153 -0.00001 -0.00030 -0.00001 -0.00032 1.05122 D62 -1.04199 -0.00000 -0.00053 0.00019 -0.00034 -1.04233 D63 1.77727 -0.00000 -0.00174 0.00077 -0.00097 1.77630 D64 -1.35959 -0.00000 -0.00142 0.00052 -0.00090 -1.36048 D65 -2.33246 0.00001 -0.00180 0.00081 -0.00099 -2.33345 D66 0.81387 0.00001 -0.00148 0.00056 -0.00092 0.81295 D67 -0.25085 0.00001 -0.00154 0.00075 -0.00080 -0.25164 D68 2.89549 0.00001 -0.00123 0.00050 -0.00073 2.89476 D69 -0.00044 0.00000 0.00010 0.00033 0.00042 -0.00002 D70 3.12785 0.00001 0.00031 0.00020 0.00051 3.12836 D71 -3.13195 -0.00001 -0.00066 0.00044 -0.00022 -3.13217 D72 -0.00366 0.00000 -0.00045 0.00032 -0.00013 -0.00379 D73 -3.13079 -0.00001 -0.00047 -0.00006 -0.00052 -3.13131 D74 0.01708 -0.00002 -0.00064 0.00005 -0.00059 0.01649 D75 0.00090 0.00000 0.00028 -0.00017 0.00011 0.00100 D76 -3.13442 -0.00000 0.00010 -0.00007 0.00003 -3.13439 D77 3.13253 0.00001 0.00049 -0.00031 0.00018 3.13271 D78 -0.00701 0.00001 0.00037 -0.00023 0.00014 -0.00688 D79 0.00401 -0.00000 0.00029 -0.00019 0.00010 0.00410 D80 -3.13553 -0.00000 0.00016 -0.00011 0.00005 -3.13548 D81 0.00128 -0.00001 0.00003 -0.00009 -0.00006 0.00122 D82 -3.14064 0.00000 -0.00019 0.00022 0.00003 -3.14061 D83 3.13648 -0.00000 0.00021 -0.00020 0.00001 3.13649 D84 -0.00545 0.00001 -0.00001 0.00012 0.00011 -0.00534 D85 0.00498 -0.00000 -0.00014 -0.00012 -0.00026 0.00471 D86 3.13737 -0.00001 -0.00074 0.00003 -0.00071 3.13667 D87 -3.13369 -0.00001 0.00024 -0.00035 -0.00011 -3.13380 D88 -0.00129 -0.00001 -0.00035 -0.00020 -0.00055 -0.00184 D89 -3.11702 -0.00003 -0.00328 -0.00104 -0.00432 -3.12134 D90 0.02413 -0.00003 -0.00324 -0.00105 -0.00429 0.01984 D91 0.02152 -0.00002 -0.00367 -0.00081 -0.00448 0.01704 D92 -3.12051 -0.00002 -0.00364 -0.00081 -0.00445 -3.12496 D93 3.14137 -0.00001 0.00007 -0.00015 -0.00009 3.14128 D94 -0.00158 -0.00000 0.00006 -0.00010 -0.00004 -0.00162 D95 -0.00229 -0.00000 0.00019 -0.00023 -0.00004 -0.00233 D96 3.13794 0.00000 0.00018 -0.00018 0.00000 3.13795 D97 3.13929 0.00001 -0.00022 0.00029 0.00007 3.13936 D98 -0.00094 0.00000 -0.00021 0.00024 0.00003 -0.00091 D99 -0.00198 0.00000 -0.00000 -0.00002 -0.00002 -0.00200 D100 3.14098 -0.00000 0.00001 -0.00007 -0.00007 3.14092 D101 3.14136 -0.00000 -0.00020 -0.00001 -0.00021 3.14115 D102 0.00198 -0.00001 -0.00043 -0.00018 -0.00061 0.00137 D103 0.00020 -0.00000 -0.00024 -0.00001 -0.00024 -0.00004 D104 -3.13918 -0.00001 -0.00046 -0.00018 -0.00065 -3.13982 D105 -3.14089 0.00000 0.00016 0.00002 0.00019 -3.14070 D106 0.00128 -0.00000 0.00020 -0.00006 0.00014 0.00142 D107 0.00027 0.00000 0.00020 0.00002 0.00022 0.00049 D108 -3.14074 -0.00000 0.00023 -0.00006 0.00017 -3.14057 D109 -0.00055 0.00000 0.00011 -0.00001 0.00010 -0.00045 D110 -3.14085 -0.00000 -0.00001 -0.00007 -0.00008 -3.14094 D111 3.13885 0.00001 0.00034 0.00016 0.00050 3.13935 D112 -0.00145 0.00000 0.00021 0.00010 0.00032 -0.00113 D113 -0.00038 -0.00000 -0.00004 -0.00002 -0.00005 -0.00044 D114 3.14135 -0.00000 -0.00008 -0.00001 -0.00008 3.14127 D115 3.14062 0.00000 -0.00007 0.00007 -0.00000 3.14062 D116 -0.00083 0.00000 -0.00011 0.00008 -0.00003 -0.00086 D117 0.00043 0.00000 0.00006 0.00002 0.00007 0.00051 D118 -3.14060 0.00000 -0.00003 0.00002 -0.00001 -3.14061 D119 3.14075 0.00000 0.00018 0.00007 0.00025 3.14100 D120 -0.00029 0.00000 0.00009 0.00008 0.00017 -0.00012 D121 0.00003 -0.00000 -0.00009 -0.00000 -0.00010 -0.00007 D122 3.14106 -0.00000 -0.00001 -0.00001 -0.00001 3.14105 D123 3.14148 -0.00000 -0.00005 -0.00002 -0.00007 3.14141 D124 -0.00067 -0.00000 0.00003 -0.00002 0.00001 -0.00066 Item Value Threshold Converged? Maximum Force 0.000176 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.020392 0.000006 NO RMS Displacement 0.003037 0.000004 NO Predicted change in Energy=-6.883391D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759725 -1.443155 2.595099 2 9 0 -3.562754 -1.036194 1.722243 3 9 0 -6.945710 -0.999996 -1.522278 4 8 0 -0.807359 0.397376 -1.196175 5 7 0 -2.258788 1.998584 0.863244 6 7 0 1.601348 -1.023189 0.199813 7 7 0 -2.037773 2.789403 -0.222177 8 7 0 -3.942030 3.409766 0.845011 9 7 0 8.793187 0.583667 -1.739151 10 6 0 -1.523228 -0.144614 -0.106456 11 6 0 -0.841395 -1.498889 0.252686 12 6 0 -1.427638 0.833346 1.087099 13 6 0 -2.985133 -0.387501 -0.485058 14 6 0 -0.756351 -2.409531 -0.967439 15 6 0 0.517229 -1.305070 0.861658 16 6 0 -3.939316 -0.820035 0.436251 17 6 0 -3.437021 -0.171885 -1.788664 18 6 0 2.690171 -0.891962 1.033671 19 6 0 -5.271468 -1.032698 0.122610 20 6 0 -4.763248 -0.373294 -2.157314 21 6 0 -3.400217 2.374094 1.469195 22 6 0 2.416907 -1.082857 2.369414 23 6 0 -5.658951 -0.801389 -1.189366 24 6 0 3.998693 -0.576663 0.457799 25 6 0 -3.076474 3.615704 -0.177557 26 6 0 5.144999 -0.455777 1.260104 27 6 0 4.125434 -0.388583 -0.927663 28 6 0 6.375898 -0.157940 0.703378 29 6 0 5.352162 -0.090638 -1.496537 30 6 0 6.490667 0.027530 -0.684333 31 6 0 7.755037 0.333021 -1.262964 32 1 0 -1.481054 -1.967254 1.009620 33 1 0 -0.387901 1.155465 1.194642 34 1 0 -1.752750 0.374141 2.021540 35 1 0 -0.116221 -1.963068 -1.729651 36 1 0 -1.747702 -2.573480 -1.397558 37 1 0 -0.337809 -3.379643 -0.690739 38 1 0 -1.068912 1.332827 -1.267895 39 1 0 -2.714300 0.158294 -2.527201 40 1 0 -5.976542 -1.363778 0.874683 41 1 0 -5.102390 -0.203557 -3.172440 42 1 0 -3.781052 1.873797 2.349104 43 1 0 3.090213 -1.039548 3.213688 44 1 0 -3.201009 4.399082 -0.912010 45 1 0 5.076545 -0.597680 2.334246 46 1 0 3.241952 -0.480294 -1.549908 47 1 0 7.254672 -0.067624 1.333015 48 1 0 5.439251 0.052511 -2.568497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428467 0.000000 3 F 8.747738 4.687496 0.000000 4 O 4.496339 4.261982 6.303836 0.000000 5 N 4.894519 3.412929 6.053878 2.985251 0.000000 6 N 2.573343 5.383857 8.718849 3.125485 4.946909 7 N 5.803240 4.554287 6.335429 2.860836 1.361023 8 N 6.979982 4.547521 5.837136 4.802821 2.196604 9 N 9.350413 12.933463 15.819858 9.617692 11.442054 10 C 3.767822 2.880750 5.669175 1.411988 2.464684 11 C 2.837885 3.127216 6.376681 2.386667 3.822840 12 C 3.498725 2.908145 6.373313 2.405859 1.448690 13 C 4.962432 2.372051 4.139703 2.421657 2.835296 14 C 3.990494 4.122662 6.372032 2.816674 5.004018 15 C 1.755759 4.178416 7.840388 2.981196 4.315136 16 C 5.208636 1.357312 3.592580 3.735781 3.309246 17 C 6.200499 3.617915 3.614918 2.755036 3.623781 18 C 2.543323 6.292377 9.969691 4.343653 5.733803 19 C 6.531230 2.340628 2.347299 4.869556 4.337448 20 C 7.364323 4.114800 2.357789 4.143281 4.584964 21 C 5.757097 3.423524 5.736194 4.211238 1.345750 22 C 1.710848 6.014762 10.139563 5.029951 5.798789 23 C 7.478866 3.595363 1.343884 4.997502 4.859441 24 C 3.976151 7.680200 11.130134 5.175183 6.778817 25 C 6.927922 5.048352 6.171219 4.067443 2.089725 26 C 4.689110 8.739303 12.418658 6.495517 7.810087 27 C 4.984974 8.157796 11.103946 5.002227 7.047284 28 C 6.063974 10.029269 13.532474 7.450897 8.901346 29 C 6.297719 9.525248 12.331474 6.186119 8.237717 30 C 6.764709 10.392036 13.501637 7.325295 9.101265 31 C 8.183754 11.784677 14.763338 8.562898 10.371671 32 H 2.794551 2.389180 6.099882 3.303161 4.044029 33 H 3.167199 3.893768 7.418391 2.542960 2.078676 34 H 3.153422 2.314031 6.435350 3.353803 2.058285 35 H 4.443090 4.965204 6.900176 2.516737 5.196960 36 H 4.848312 3.923113 5.432374 3.122625 5.126032 37 H 3.968790 4.659883 7.072378 3.839508 5.918645 38 H 5.096343 4.557679 6.327996 0.973972 2.529979 39 H 6.393078 4.494936 4.500704 2.337780 3.884492 40 H 6.952944 2.579155 2.610947 5.840425 5.012714 41 H 8.316580 5.198238 2.599072 4.765925 5.405761 42 H 5.628618 2.984737 5.767265 4.857126 2.130877 43 H 2.444734 6.818093 11.097328 6.058276 6.585336 44 H 7.881558 6.050816 6.598883 4.671612 3.130766 45 H 4.406564 8.672043 12.632072 6.933565 7.919062 46 H 4.926421 7.570998 10.200946 4.158407 6.498175 47 H 6.757905 10.867674 14.514574 8.462232 9.746580 48 H 7.127251 10.031541 12.473556 6.404868 8.650079 6 7 8 9 10 6 N 0.000000 7 N 5.287451 0.000000 8 N 7.127160 2.269347 0.000000 9 N 7.619981 11.156889 13.298514 0.000000 10 C 3.260163 2.981041 4.403352 10.470172 0.000000 11 C 2.489192 4.477305 5.836067 10.056322 1.558184 12 C 3.661797 2.431590 3.608145 10.607322 1.546001 13 C 4.680700 3.325556 4.135695 11.884643 1.529543 14 C 2.973746 5.406142 6.877335 10.037353 2.541503 15 C 1.301080 4.946457 6.489602 8.878232 2.539166 16 C 5.549426 4.132485 4.249507 12.993051 2.566750 17 C 5.483057 3.630565 4.474316 12.253623 2.548170 18 C 1.377707 6.122341 7.907373 6.863878 4.428447 19 C 6.873256 5.018378 4.693054 14.279121 3.858817 20 C 6.818099 4.601697 4.898969 13.596601 3.841359 21 C 6.178067 2.211216 1.325060 12.734921 3.514208 22 C 2.318592 6.446311 7.933697 7.766244 4.747094 23 C 7.395333 5.190585 4.982000 14.528762 4.325304 24 C 2.452185 6.944904 8.893629 5.400011 5.567465 25 C 6.598769 1.328030 1.355449 12.349926 4.069106 26 C 3.742144 8.020010 9.883766 4.835829 6.813924 27 C 2.836360 6.970109 9.091414 4.836497 5.713255 28 C 4.878378 8.962887 10.918252 3.515567 7.940542 29 C 4.220884 8.033042 10.203807 3.514855 7.014714 30 C 5.078501 8.976404 11.073373 2.592976 8.036547 31 C 6.468919 10.149688 12.277267 1.169330 9.362256 32 H 3.323890 4.945002 5.915728 10.937228 2.137620 33 H 3.113411 2.720148 4.223263 9.655385 2.161487 34 H 4.064627 3.308927 3.923287 11.198369 2.202307 35 H 2.748862 5.343297 7.080469 9.266256 2.814463 36 H 4.021334 5.497833 6.755991 11.008842 2.759840 37 H 3.179038 6.416117 7.838687 10.009100 3.494570 38 H 3.851657 2.038095 4.127088 9.901733 1.933436 39 H 5.239973 3.562802 4.842645 11.542279 2.714851 40 H 7.615501 5.828028 5.189108 15.125130 4.720275 41 H 7.548774 5.201321 5.526522 13.991465 4.713187 42 H 6.479368 3.238649 2.155786 13.284944 3.898914 43 H 3.361612 7.263765 8.652137 7.725888 5.753964 44 H 7.328015 2.102392 2.148251 12.613575 4.910096 45 H 4.100470 8.283788 9.980588 5.639288 7.051191 46 H 2.459235 6.350534 8.513389 5.655443 4.990307 47 H 5.844427 9.845342 11.734416 3.497057 8.895478 48 H 4.852852 8.300703 10.532409 3.495544 7.387599 11 12 13 14 15 11 C 0.000000 12 C 2.545437 0.000000 13 C 2.524889 2.527437 0.000000 14 C 1.524862 3.897179 3.047748 0.000000 15 C 1.501423 2.899337 3.862915 2.487456 0.000000 16 C 3.176736 3.076653 1.395120 3.824671 4.503001 17 C 3.558837 3.649401 1.396454 3.587124 4.893302 18 C 3.667459 4.464963 5.896617 4.264501 2.218541 19 C 4.456434 4.380341 2.452115 4.844601 5.842037 20 C 4.738775 4.807129 2.440969 4.649439 6.153521 21 C 4.798694 2.531989 3.408490 5.984169 5.408487 22 C 3.907705 4.482934 6.149274 4.792100 2.435464 23 C 5.076895 5.075299 2.795828 5.164383 6.527295 24 C 4.931433 5.641739 7.049723 5.291612 3.579703 25 C 5.598191 3.472683 4.016036 6.504639 6.181317 26 C 6.159536 6.700099 8.315606 6.603411 4.721897 27 C 5.224499 6.032328 7.124329 5.283714 4.130467 28 C 7.354630 7.875600 9.438961 7.663568 5.972015 29 C 6.588102 7.314001 8.403672 6.555237 5.514753 30 C 7.547655 8.153948 9.486978 7.651058 6.312518 31 C 8.919177 9.491820 10.792384 8.947215 7.719017 32 H 1.096120 2.802181 2.644227 2.151642 2.110335 33 H 2.852811 1.093791 3.456552 4.185635 2.642795 34 H 2.732701 1.090755 2.895151 4.204240 3.052520 35 H 2.161249 4.180171 3.501725 1.090900 2.747563 36 H 2.167820 4.228762 2.672526 1.093004 3.441342 37 H 2.163535 4.700821 4.000443 1.092181 2.728531 38 H 3.222196 2.433961 2.691518 3.767388 3.742905 39 H 3.739224 3.895428 2.131101 3.586105 4.905973 40 H 5.174444 5.056184 3.427905 5.633596 6.494049 41 H 5.618314 5.720371 3.426169 5.349430 7.004812 42 H 4.940806 2.865964 3.712065 6.204447 5.549135 43 H 4.943285 5.333019 7.142529 5.844205 3.496111 44 H 6.458355 4.455980 4.810433 7.234406 7.036230 45 H 6.337750 6.775515 8.543026 6.943097 4.843168 46 H 4.578274 5.521279 6.318157 4.477460 3.730954 47 H 8.292281 8.732396 10.404870 8.657546 6.866337 48 H 7.057792 7.818392 8.689337 6.856422 6.151040 16 17 18 19 20 16 C 0.000000 17 C 2.371212 0.000000 18 C 6.656739 6.784288 0.000000 19 C 1.385001 2.785528 8.014832 0.000000 20 C 2.757720 1.391167 8.124336 2.427170 0.000000 21 C 3.400009 4.134853 6.924567 4.113527 4.749480 22 C 6.648892 7.237953 1.376708 8.010104 8.517592 23 C 2.366458 2.385877 8.640482 1.387418 1.386532 24 C 7.941768 7.778193 1.463992 9.287422 9.146135 25 C 4.560376 4.131766 7.418916 5.149343 4.762010 26 C 9.128866 9.111896 2.503540 10.494261 10.481359 27 C 8.190641 7.614394 2.481975 9.477327 8.973346 28 C 10.339892 10.124418 3.772595 11.694599 11.502630 29 C 9.518363 8.794411 3.759025 10.787522 10.140908 30 C 10.524192 9.990911 4.270923 11.837359 11.356977 31 C 11.873279 11.215767 5.694558 13.170985 12.570051 32 H 2.772709 3.857402 4.307661 4.003426 4.831456 33 H 4.134042 4.467561 3.700324 5.457704 5.719822 34 H 2.953010 4.201496 4.724240 4.238692 5.204284 35 H 4.540232 3.773530 4.081550 5.556351 4.930024 36 H 3.352700 2.962164 5.332269 4.135438 3.809404 37 H 4.559885 4.593503 4.281449 5.523648 5.547385 38 H 3.972171 2.853646 4.937367 5.019033 4.165336 39 H 3.352587 1.084795 6.556764 3.870281 2.148858 40 H 2.153641 3.868229 8.681002 1.082754 3.412645 41 H 3.841281 2.165478 8.881963 3.401972 1.083656 42 H 3.307685 4.628639 7.159365 3.953015 5.130490 43 H 7.561522 8.269289 2.221326 8.914736 9.537735 44 H 5.440780 4.660254 8.153945 5.904361 5.173678 45 H 9.216158 9.468922 2.733656 10.590654 10.818778 46 H 7.458609 6.690351 2.673726 8.693721 8.028923 47 H 11.255029 11.138584 4.647990 12.621436 12.518236 48 H 9.886726 8.913287 4.628724 11.096812 10.219655 21 22 23 24 25 21 C 0.000000 22 C 6.826408 0.000000 23 C 4.717363 8.829701 0.000000 24 C 8.029556 2.532302 9.799681 0.000000 25 C 2.087630 7.664253 5.215711 8.248491 0.000000 26 C 9.004033 3.011027 11.083532 1.404394 9.286358 27 C 8.367361 3.777803 9.796585 1.403902 8.274325 28 C 10.127690 4.393718 12.199758 2.426261 10.215859 29 C 9.564236 4.954372 11.038302 2.426422 9.301536 30 C 10.391036 5.210936 12.188330 2.807036 10.230445 31 C 11.664920 6.610183 13.462071 4.230682 11.369949 32 H 4.768826 4.222002 4.863086 5.680306 5.926565 33 H 3.261056 3.775861 6.107105 4.773407 3.894115 34 H 2.649348 4.430565 5.191357 6.035596 4.134731 35 H 6.310960 4.898351 5.688871 4.862055 6.503444 36 H 5.952106 5.809992 4.299013 6.360086 6.446707 37 H 6.866524 4.714682 5.933850 5.289716 7.529842 38 H 3.743112 5.587172 5.062558 5.683731 3.229655 39 H 4.620761 7.200457 3.373687 7.383405 4.195912 40 H 4.578491 8.530130 2.162739 10.014922 5.857716 41 H 5.575523 9.382172 2.144701 9.805486 5.259317 42 H 1.081468 6.867089 4.817041 8.372946 3.148760 43 H 7.538030 1.080747 9.797524 2.938456 8.438006 44 H 3.132155 8.507666 5.758758 8.858336 1.081023 45 H 9.024148 2.703758 11.300805 2.164084 9.514908 46 H 7.834597 4.050292 8.913986 2.147750 7.653956 47 H 10.931935 5.050623 13.178106 3.409768 11.071645 48 H 9.991441 5.899711 11.216114 3.410210 9.535749 26 27 28 29 30 26 C 0.000000 27 C 2.414612 0.000000 28 C 1.383389 2.788921 0.000000 29 C 2.788425 1.384648 2.427384 0.000000 30 C 2.413555 2.413854 1.404747 1.403508 0.000000 31 C 3.714885 3.715798 2.451442 2.451092 1.423646 32 H 6.800874 6.138238 8.068401 7.516339 8.390291 33 H 5.763104 5.220963 6.907630 6.460924 7.219244 34 H 6.989098 6.620619 8.252005 7.941830 8.683077 35 H 6.236265 4.594978 7.164198 5.784768 6.978979 36 H 7.684866 6.283972 8.731646 7.522125 8.668603 37 H 6.512754 5.378021 7.576067 6.621377 7.631314 38 H 6.942808 5.482722 7.844330 6.580936 7.693607 39 H 8.745818 7.045534 9.652375 8.135849 9.388540 40 H 11.165200 10.307733 12.412339 11.644015 12.641106 41 H 11.167813 9.498736 12.115079 10.588629 11.859303 42 H 9.289092 8.852575 10.488089 10.102651 10.868241 43 H 2.894724 4.318128 4.227838 5.310656 5.281696 44 H 9.896645 8.752071 10.728144 9.677602 10.634420 45 H 1.085635 3.404172 2.131061 3.874010 3.391527 46 H 3.393870 1.084500 3.873349 2.146547 3.400185 47 H 2.146322 3.873734 1.084824 3.409757 2.159271 48 H 3.873387 2.147793 3.409804 1.084977 2.157817 31 32 33 34 35 31 C 0.000000 32 H 9.785769 0.000000 33 H 8.545389 3.313697 0.000000 34 H 10.059208 2.565138 1.776806 0.000000 35 H 8.212583 3.060456 4.283753 4.712983 0.000000 36 H 9.938205 2.496621 4.740631 4.514280 1.773307 37 H 8.922190 2.488588 4.911657 4.842459 1.770628 38 H 8.880412 4.030815 2.561117 3.493866 3.461757 39 H 10.546840 4.306733 4.500955 4.654268 3.447648 40 H 14.000175 4.537819 6.138555 4.709147 6.440890 41 H 13.009514 5.806404 6.568466 6.207355 5.480821 42 H 12.186155 4.673102 3.655442 2.543673 6.692440 43 H 6.609459 5.158976 4.581693 5.184016 5.964118 44 H 11.691491 6.868853 4.782532 5.186841 7.117683 45 H 4.580442 6.828797 5.850844 6.905178 6.733822 46 H 4.594753 5.573958 4.835710 6.199382 3.675357 47 H 2.673947 8.945730 7.741060 9.044494 8.203822 48 H 2.673194 8.048167 7.023775 8.537960 5.969044 36 37 38 39 40 36 H 0.000000 37 H 1.771240 0.000000 38 H 3.966963 4.803644 0.000000 39 H 3.110143 4.640830 2.381739 0.000000 40 H 4.950711 6.189472 5.995594 4.952953 0.000000 41 H 4.474446 6.240801 4.717702 2.500049 4.299936 42 H 6.160378 6.978194 4.553135 5.278187 4.180428 43 H 6.857256 5.698414 6.558283 8.251364 9.369211 44 H 7.138941 8.291890 3.751588 4.563991 6.641265 45 H 8.024992 6.797432 7.380306 9.214251 11.175328 46 H 5.413066 4.686052 4.685134 6.069582 9.572868 47 H 9.735404 8.527064 8.832217 10.692647 13.302447 48 H 7.740751 6.977111 6.759213 8.154341 12.007568 41 42 43 44 45 41 H 0.000000 42 H 6.045559 0.000000 43 H 10.421145 7.513279 0.000000 44 H 5.468920 4.165139 9.283295 0.000000 45 H 11.579708 9.195947 2.216795 10.199201 0.000000 46 H 8.505130 8.370580 4.798712 8.107217 4.297227 47 H 13.153501 11.251167 4.671647 11.589343 2.455130 48 H 10.562032 10.607255 6.335948 9.812783 4.958951 46 47 48 46 H 0.000000 47 H 4.958172 0.000000 48 H 2.479825 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936821 0.0605560 0.0594263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.1363682837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= 0.000013 -0.000250 -0.000006 Rot= 1.000000 -0.000039 -0.000004 0.000008 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= 40870443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2743. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2627 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3119 592. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829484 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 0.000081455 -0.000020762 0.000129646 2 9 -0.000003674 0.000002544 0.000020340 3 9 0.000025970 0.000001846 -0.000011083 4 8 -0.000056149 -0.000070635 0.000028407 5 7 0.000080223 -0.000028051 -0.000015970 6 7 -0.000033894 0.000023309 -0.000058845 7 7 0.000037830 0.000003062 0.000002322 8 7 -0.000108848 0.000040847 0.000053534 9 7 0.000114577 0.000023110 -0.000026703 10 6 -0.000014451 0.000100431 -0.000075498 11 6 -0.000006938 -0.000097002 0.000110036 12 6 -0.000049228 -0.000035319 0.000002688 13 6 0.000043134 -0.000034630 0.000141009 14 6 -0.000011835 0.000016367 0.000021139 15 6 -0.000024805 0.000006341 -0.000159600 16 6 -0.000007720 0.000021080 -0.000096119 17 6 -0.000071967 0.000014799 -0.000106263 18 6 0.000073543 -0.000013380 0.000041467 19 6 0.000010336 -0.000019581 0.000031624 20 6 0.000089730 0.000045698 -0.000021496 21 6 -0.000128894 0.000004842 -0.000038674 22 6 -0.000057083 -0.000006444 -0.000034166 23 6 -0.000061746 -0.000017936 0.000041688 24 6 -0.000047685 -0.000002992 0.000015798 25 6 0.000060273 -0.000051277 0.000034708 26 6 -0.000003805 -0.000009429 0.000092823 27 6 0.000026449 -0.000001857 -0.000009097 28 6 0.000107426 0.000009111 0.000048067 29 6 -0.000022116 0.000011262 -0.000125474 30 6 0.000020106 0.000000659 0.000027813 31 6 -0.000196042 -0.000032376 0.000042039 32 1 0.000044165 0.000043847 -0.000054395 33 1 -0.000006783 0.000000797 -0.000018566 34 1 0.000027362 0.000011731 -0.000002463 35 1 0.000017998 -0.000004111 -0.000034889 36 1 0.000016367 0.000003756 -0.000002130 37 1 -0.000006620 0.000011650 0.000002094 38 1 0.000041569 0.000016344 0.000028798 39 1 -0.000021190 0.000004244 -0.000004939 40 1 -0.000001012 0.000000340 0.000000625 41 1 -0.000002308 0.000001617 -0.000011058 42 1 0.000048282 0.000048709 0.000002219 43 1 -0.000017744 -0.000018388 0.000002550 44 1 0.000006677 -0.000021539 0.000019343 45 1 0.000010783 0.000016577 -0.000043345 46 1 0.000018061 0.000005554 -0.000011120 47 1 -0.000028339 -0.000005995 0.000004369 48 1 -0.000011438 0.000001232 0.000016747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196042 RMS 0.000050031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117797 RMS 0.000027347 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= -7.89D-07 DEPred=-6.88D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.00D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00156 0.00380 0.00461 0.00696 0.00801 Eigenvalues --- 0.00980 0.01065 0.01286 0.01507 0.01662 Eigenvalues --- 0.01719 0.01768 0.01785 0.01802 0.01966 Eigenvalues --- 0.02034 0.02044 0.02118 0.02125 0.02139 Eigenvalues --- 0.02161 0.02171 0.02172 0.02190 0.02208 Eigenvalues --- 0.02213 0.02233 0.02239 0.02258 0.02261 Eigenvalues --- 0.02272 0.02342 0.02429 0.02460 0.02597 Eigenvalues --- 0.02753 0.02887 0.03905 0.04917 0.05097 Eigenvalues --- 0.05414 0.05629 0.05660 0.05683 0.05909 Eigenvalues --- 0.06760 0.07467 0.08615 0.09289 0.12767 Eigenvalues --- 0.15003 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16017 0.16027 0.16155 0.16187 0.16964 Eigenvalues --- 0.17411 0.18921 0.20644 0.21980 0.22294 Eigenvalues --- 0.22560 0.22848 0.23260 0.23653 0.24073 Eigenvalues --- 0.24224 0.24544 0.24872 0.24988 0.25000 Eigenvalues --- 0.25042 0.25305 0.25458 0.26172 0.27078 Eigenvalues --- 0.27605 0.28502 0.28982 0.29693 0.30108 Eigenvalues --- 0.31353 0.32533 0.33233 0.33713 0.34357 Eigenvalues --- 0.34509 0.34567 0.34674 0.34961 0.35311 Eigenvalues --- 0.35332 0.35380 0.35408 0.35500 0.35594 Eigenvalues --- 0.35668 0.35825 0.35898 0.36191 0.36404 Eigenvalues --- 0.37317 0.39340 0.41426 0.41976 0.42226 Eigenvalues --- 0.42977 0.43492 0.44657 0.45352 0.46063 Eigenvalues --- 0.46713 0.46978 0.47068 0.47359 0.47536 Eigenvalues --- 0.47856 0.48110 0.49158 0.51009 0.51724 Eigenvalues --- 0.52153 0.52888 0.54601 0.55785 0.59508 Eigenvalues --- 0.61304 0.64461 1.22819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.39868793D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92862 -0.32090 -0.59319 -0.37991 0.12998 RFO-DIIS coefs: 0.09266 0.13446 -0.00451 -0.00249 0.01530 Iteration 1 RMS(Cart)= 0.00285705 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31790 0.00012 0.00044 -0.00002 0.00042 3.31832 R2 3.23303 -0.00007 0.00002 -0.00016 -0.00014 3.23290 R3 2.56495 0.00002 0.00018 -0.00009 0.00010 2.56505 R4 2.53957 -0.00002 -0.00030 0.00015 -0.00015 2.53942 R5 2.66827 -0.00007 -0.00020 0.00007 -0.00012 2.66815 R6 1.84054 0.00000 -0.00003 0.00002 -0.00001 1.84053 R7 2.57196 -0.00005 -0.00012 0.00006 -0.00006 2.57190 R8 2.73763 0.00000 -0.00024 0.00016 -0.00008 2.73755 R9 2.54310 0.00011 0.00034 -0.00008 0.00026 2.54336 R10 2.45868 0.00003 -0.00010 0.00010 0.00000 2.45869 R11 2.60349 0.00008 0.00007 0.00006 0.00013 2.60362 R12 2.50961 -0.00001 0.00007 -0.00006 0.00001 2.50962 R13 2.50400 -0.00001 -0.00018 0.00015 -0.00004 2.50396 R14 2.56143 0.00005 0.00002 0.00004 0.00006 2.56149 R15 2.20971 0.00012 0.00004 0.00004 0.00008 2.20979 R16 2.94454 0.00006 0.00036 -0.00004 0.00032 2.94486 R17 2.92152 -0.00000 0.00016 -0.00010 0.00007 2.92159 R18 2.89042 0.00000 0.00036 -0.00034 0.00002 2.89044 R19 2.88157 -0.00001 0.00004 -0.00006 -0.00002 2.88155 R20 2.83728 -0.00001 -0.00000 -0.00001 -0.00001 2.83727 R21 2.07137 -0.00008 -0.00008 -0.00007 -0.00016 2.07121 R22 2.06697 -0.00001 -0.00003 -0.00000 -0.00003 2.06694 R23 2.06123 -0.00002 -0.00010 0.00004 -0.00006 2.06117 R24 2.63639 -0.00003 -0.00005 -0.00007 -0.00012 2.63628 R25 2.63891 0.00011 0.00028 -0.00002 0.00026 2.63917 R26 2.06150 0.00003 0.00008 0.00000 0.00008 2.06158 R27 2.06548 -0.00002 -0.00010 0.00003 -0.00007 2.06541 R28 2.06392 -0.00001 -0.00006 0.00002 -0.00004 2.06388 R29 2.61727 -0.00001 -0.00013 0.00005 -0.00008 2.61720 R30 2.62892 -0.00005 -0.00013 0.00000 -0.00013 2.62880 R31 2.04997 -0.00001 -0.00003 0.00001 -0.00003 2.04994 R32 2.60160 -0.00001 -0.00005 0.00001 -0.00004 2.60156 R33 2.76654 -0.00002 0.00007 -0.00007 -0.00000 2.76654 R34 2.62184 0.00001 0.00013 -0.00005 0.00007 2.62191 R35 2.04611 0.00000 0.00003 -0.00002 0.00001 2.04612 R36 2.62017 0.00006 0.00011 0.00003 0.00014 2.62031 R37 2.04781 0.00001 0.00006 -0.00002 0.00004 2.04785 R38 2.04368 -0.00004 -0.00008 -0.00002 -0.00010 2.04358 R39 2.04232 -0.00001 0.00000 -0.00002 -0.00002 2.04230 R40 2.65392 0.00006 0.00008 0.00003 0.00011 2.65403 R41 2.65299 0.00005 0.00025 -0.00009 0.00016 2.65315 R42 2.04284 -0.00003 -0.00007 0.00001 -0.00006 2.04278 R43 2.61423 0.00002 -0.00007 0.00007 0.00000 2.61423 R44 2.05155 -0.00005 -0.00008 -0.00004 -0.00012 2.05144 R45 2.61661 -0.00002 -0.00015 0.00006 -0.00009 2.61652 R46 2.04941 -0.00001 -0.00007 0.00003 -0.00004 2.04937 R47 2.65459 0.00004 0.00014 -0.00003 0.00011 2.65470 R48 2.05002 -0.00002 -0.00000 -0.00004 -0.00004 2.04998 R49 2.65225 0.00004 0.00009 0.00001 0.00010 2.65234 R50 2.05031 -0.00002 0.00003 -0.00005 -0.00002 2.05029 R51 2.69030 -0.00008 -0.00017 -0.00002 -0.00019 2.69011 A1 1.55778 -0.00001 -0.00009 0.00002 -0.00006 1.55772 A2 1.86434 0.00001 0.00000 0.00015 0.00015 1.86449 A3 2.09142 -0.00006 -0.00018 -0.00001 -0.00018 2.09124 A4 1.91208 -0.00001 -0.00001 -0.00008 -0.00009 1.91199 A5 2.26722 0.00007 0.00013 0.00010 0.00023 2.26745 A6 1.95118 -0.00003 0.00006 -0.00009 -0.00003 1.95115 A7 1.78004 -0.00002 -0.00017 0.00016 -0.00001 1.78003 A8 1.78546 -0.00008 -0.00019 0.00005 -0.00014 1.78531 A9 1.86466 -0.00004 -0.00018 0.00002 -0.00016 1.86450 A10 1.89828 0.00001 -0.00033 0.00035 0.00002 1.89830 A11 1.93317 0.00001 0.00013 -0.00000 0.00013 1.93330 A12 1.92282 0.00001 -0.00019 0.00010 -0.00009 1.92273 A13 1.91481 0.00002 -0.00019 0.00008 -0.00011 1.91470 A14 1.92906 -0.00002 0.00071 -0.00052 0.00019 1.92924 A15 1.93802 0.00000 0.00015 -0.00008 0.00007 1.93809 A16 1.95762 0.00001 -0.00009 0.00009 -0.00000 1.95762 A17 1.84958 -0.00000 -0.00029 0.00015 -0.00014 1.84943 A18 1.92961 -0.00002 -0.00028 0.00007 -0.00020 1.92941 A19 1.90702 0.00001 0.00035 -0.00018 0.00017 1.90719 A20 1.87878 0.00001 0.00017 -0.00005 0.00012 1.87890 A21 1.93268 -0.00001 0.00002 -0.00002 0.00001 1.93268 A22 1.90042 -0.00001 -0.00029 0.00005 -0.00024 1.90018 A23 1.87549 0.00001 0.00044 -0.00012 0.00032 1.87580 A24 1.89755 -0.00001 -0.00061 0.00013 -0.00048 1.89707 A25 1.95697 0.00002 0.00059 -0.00012 0.00046 1.95743 A26 1.89978 -0.00000 -0.00016 0.00008 -0.00008 1.89970 A27 2.14060 0.00001 0.00028 -0.00027 0.00000 2.14061 A28 2.11278 0.00001 -0.00011 0.00018 0.00007 2.11285 A29 2.02976 -0.00002 -0.00016 0.00009 -0.00007 2.02969 A30 1.92558 0.00003 -0.00008 0.00019 0.00010 1.92568 A31 1.93250 0.00000 0.00006 -0.00001 0.00006 1.93256 A32 1.92741 -0.00002 -0.00010 -0.00005 -0.00015 1.92726 A33 1.89510 -0.00001 0.00011 -0.00007 0.00004 1.89514 A34 1.89195 -0.00001 -0.00001 -0.00003 -0.00004 1.89192 A35 1.89024 0.00000 0.00003 -0.00004 -0.00001 1.89023 A36 1.98688 -0.00001 -0.00006 0.00001 -0.00004 1.98683 A37 2.11212 -0.00004 0.00017 -0.00017 0.00000 2.11212 A38 2.18418 0.00004 -0.00011 0.00015 0.00004 2.18423 A39 2.07751 -0.00001 0.00001 -0.00012 -0.00011 2.07740 A40 2.04536 -0.00003 -0.00017 0.00013 -0.00004 2.04532 A41 2.16025 0.00004 0.00015 -0.00001 0.00015 2.16039 A42 2.13354 -0.00000 0.00004 -0.00007 -0.00003 2.13351 A43 2.05663 0.00002 -0.00022 0.00022 0.00000 2.05664 A44 2.09299 -0.00002 0.00018 -0.00015 0.00003 2.09302 A45 2.00112 0.00001 -0.00001 0.00001 0.00000 2.00112 A46 2.08153 0.00003 0.00015 -0.00002 0.00013 2.08167 A47 2.20053 -0.00003 -0.00014 0.00001 -0.00014 2.20039 A48 2.04561 -0.00001 0.00002 -0.00007 -0.00005 2.04556 A49 2.11296 0.00000 0.00008 -0.00002 0.00006 2.11302 A50 2.12461 0.00001 -0.00010 0.00009 -0.00001 2.12461 A51 2.06639 0.00000 0.00006 -0.00001 0.00004 2.06643 A52 2.12223 -0.00000 0.00007 -0.00005 0.00002 2.12225 A53 2.09456 -0.00000 -0.00013 0.00007 -0.00006 2.09450 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0.00000 0.00007 0.00012 0.00019 -3.13336 D61 1.05122 -0.00000 -0.00005 0.00009 0.00004 1.05125 D62 -1.04233 0.00001 -0.00006 0.00017 0.00011 -1.04222 D63 1.77630 0.00001 -0.00042 0.00075 0.00033 1.77663 D64 -1.36048 0.00001 -0.00052 0.00073 0.00021 -1.36027 D65 -2.33345 0.00001 -0.00050 0.00076 0.00027 -2.33319 D66 0.81295 0.00001 -0.00060 0.00075 0.00015 0.81309 D67 -0.25164 0.00001 -0.00012 0.00055 0.00043 -0.25121 D68 2.89476 0.00001 -0.00022 0.00054 0.00032 2.89507 D69 -0.00002 0.00001 0.00076 -0.00027 0.00049 0.00047 D70 3.12836 0.00001 0.00082 -0.00017 0.00065 3.12901 D71 -3.13217 0.00001 -0.00022 0.00024 0.00002 -3.13215 D72 -0.00379 0.00001 -0.00016 0.00034 0.00018 -0.00361 D73 -3.13131 -0.00000 -0.00085 0.00032 -0.00053 -3.13184 D74 0.01649 -0.00000 -0.00099 0.00039 -0.00059 0.01589 D75 0.00100 -0.00000 0.00012 -0.00019 -0.00007 0.00093 D76 -3.13439 -0.00000 -0.00002 -0.00011 -0.00013 -3.13452 D77 3.13271 -0.00001 0.00021 -0.00015 0.00006 3.13277 D78 -0.00688 -0.00000 0.00016 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-0.00000 -0.00004 -0.00009 -0.00013 3.13781 D97 3.13936 0.00001 0.00013 0.00011 0.00025 3.13960 D98 -0.00091 0.00001 0.00005 0.00016 0.00021 -0.00070 D99 -0.00200 0.00000 -0.00002 0.00001 -0.00001 -0.00201 D100 3.14092 -0.00000 -0.00010 0.00005 -0.00005 3.14086 D101 3.14115 -0.00000 -0.00021 -0.00000 -0.00021 3.14093 D102 0.00137 -0.00001 -0.00062 -0.00008 -0.00070 0.00067 D103 -0.00004 -0.00000 -0.00024 -0.00002 -0.00026 -0.00030 D104 -3.13982 -0.00001 -0.00065 -0.00010 -0.00075 -3.14057 D105 -3.14070 0.00000 0.00020 0.00000 0.00020 -3.14051 D106 0.00142 -0.00000 0.00012 -0.00001 0.00010 0.00152 D107 0.00049 0.00000 0.00022 0.00002 0.00024 0.00074 D108 -3.14057 0.00000 0.00014 0.00001 0.00015 -3.14042 D109 -0.00045 0.00000 0.00009 0.00001 0.00010 -0.00035 D110 -3.14094 -0.00000 -0.00009 -0.00002 -0.00011 -3.14105 D111 3.13935 0.00001 0.00049 0.00009 0.00058 3.13993 D112 -0.00113 0.00000 0.00032 0.00005 0.00037 -0.00077 D113 -0.00044 -0.00000 -0.00006 -0.00001 -0.00007 -0.00051 D114 3.14127 -0.00000 -0.00009 0.00001 -0.00008 3.14119 D115 3.14062 0.00000 0.00002 0.00001 0.00003 3.14064 D116 -0.00086 0.00000 -0.00001 0.00003 0.00002 -0.00085 D117 0.00051 0.00000 0.00008 0.00000 0.00008 0.00059 D118 -3.14061 0.00000 0.00001 -0.00001 0.00000 -3.14061 D119 3.14100 0.00000 0.00025 0.00004 0.00029 3.14129 D120 -0.00012 0.00000 0.00019 0.00002 0.00021 0.00010 D121 -0.00007 -0.00000 -0.00009 -0.00001 -0.00010 -0.00016 D122 3.14105 0.00000 -0.00003 0.00001 -0.00002 3.14103 D123 3.14141 -0.00000 -0.00006 -0.00002 -0.00009 3.14133 D124 -0.00066 -0.00000 0.00000 -0.00001 -0.00000 -0.00066 Item Value Threshold Converged? Maximum Force 0.000118 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.017562 0.000006 NO RMS Displacement 0.002858 0.000004 NO Predicted change in Energy=-5.910836D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759798 -1.444904 2.594648 2 9 0 -3.562330 -1.039541 1.721424 3 9 0 -6.945728 -1.001476 -1.522604 4 8 0 -0.807613 0.397727 -1.195679 5 7 0 -2.257939 1.998882 0.864122 6 7 0 1.600897 -1.023557 0.199247 7 7 0 -2.035471 2.790103 -0.220667 8 7 0 -3.940377 3.411278 0.845172 9 7 0 8.792788 0.584135 -1.738783 10 6 0 -1.523648 -0.144451 -0.106247 11 6 0 -0.841896 -1.499103 0.252356 12 6 0 -1.427746 0.832973 1.087769 13 6 0 -2.985570 -0.387179 -0.484928 14 6 0 -0.756914 -2.409302 -0.968091 15 6 0 0.516872 -1.305704 0.861132 16 6 0 -3.939322 -0.821735 0.435783 17 6 0 -3.437877 -0.169895 -1.788257 18 6 0 2.689881 -0.892717 1.033072 19 6 0 -5.271319 -1.035065 0.122113 20 6 0 -4.763957 -0.371747 -2.156943 21 6 0 -3.399812 2.374899 1.469223 22 6 0 2.416838 -1.084445 2.368718 23 6 0 -5.659214 -0.802150 -1.189498 24 6 0 3.998351 -0.576855 0.457390 25 6 0 -3.073668 3.617071 -0.176490 26 6 0 5.143554 -0.450831 1.260582 27 6 0 4.126167 -0.393400 -0.928678 28 6 0 6.374516 -0.152767 0.704110 29 6 0 5.352882 -0.095268 -1.497370 30 6 0 6.490257 0.027826 -0.684225 31 6 0 7.754605 0.333503 -1.262558 32 1 0 -1.481572 -1.967484 1.009146 33 1 0 -0.387795 1.154453 1.195010 34 1 0 -1.752728 0.373845 2.022258 35 1 0 -0.116536 -1.962797 -1.730130 36 1 0 -1.748202 -2.572972 -1.398365 37 1 0 -0.338602 -3.379536 -0.691557 38 1 0 -1.068123 1.333524 -1.266600 39 1 0 -2.715552 0.162012 -2.526385 40 1 0 -5.976012 -1.367815 0.873816 41 1 0 -5.103416 -0.200860 -3.171792 42 1 0 -3.781141 1.874934 2.349040 43 1 0 3.090338 -1.042172 3.212877 44 1 0 -3.196949 4.400862 -0.910670 45 1 0 5.074140 -0.588386 2.335166 46 1 0 3.243561 -0.488940 -1.551555 47 1 0 7.252360 -0.058360 1.334407 48 1 0 5.440824 0.044204 -2.569735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428050 0.000000 3 F 8.747773 4.687489 0.000000 4 O 4.496515 4.261889 6.304054 0.000000 5 N 4.895010 3.415907 6.055904 2.984949 0.000000 6 N 2.573505 5.382954 8.718375 3.125186 4.946495 7 N 5.803001 4.557323 6.338907 2.860375 1.360988 8 N 6.981033 4.551981 5.840453 4.802163 2.196775 9 N 9.350110 12.932838 15.819665 9.617558 11.440944 10 C 3.768307 2.880589 5.669171 1.411922 2.464685 11 C 2.838080 3.125719 6.376118 2.386617 3.823001 12 C 3.499251 2.909343 6.373961 2.405855 1.448648 13 C 4.962898 2.371965 4.139684 2.421723 2.835960 14 C 3.990437 4.120691 6.371097 2.816696 5.004215 15 C 1.755980 4.177419 7.839971 2.981008 4.315075 16 C 5.208720 1.357364 3.592501 3.735820 3.311556 17 C 6.201289 3.617960 3.614846 2.755292 3.623667 18 C 2.543354 6.291703 9.969367 4.343391 5.733307 19 C 6.531139 2.340611 2.347311 4.869716 4.340032 20 C 7.364859 4.114801 2.357767 4.143522 4.585504 21 C 5.758458 3.427597 5.737983 4.210749 1.345887 22 C 1.710776 6.014271 10.139374 5.029796 5.798642 23 C 7.479078 3.595379 1.343804 4.997777 4.861257 24 C 3.976129 7.679567 11.129849 5.174914 6.777980 25 C 6.928078 5.052218 6.175422 4.066685 2.089694 26 C 4.688841 8.737927 12.417732 6.493817 7.806432 27 C 4.985170 8.158034 11.104474 5.003934 7.049393 28 C 6.063729 10.028071 13.531720 7.449511 8.898004 29 C 6.297820 9.525402 12.331976 6.187549 8.239338 30 C 6.764473 10.391387 13.501409 7.325116 9.100185 31 C 8.183403 11.783990 14.763115 8.562720 10.370500 32 H 2.794753 2.387043 6.099175 3.302983 4.044235 33 H 3.167430 3.894662 7.418890 2.542494 2.078457 34 H 3.154088 2.315777 6.436210 3.353942 2.058461 35 H 4.442958 4.963781 6.899643 2.517003 5.197178 36 H 4.848376 3.921167 5.431327 3.122633 5.126454 37 H 3.968429 4.657303 7.071062 3.839509 5.918731 38 H 5.096096 4.558596 6.329613 0.973967 2.529494 39 H 6.394155 4.494958 4.500630 2.338071 3.883175 40 H 6.952578 2.579160 2.611012 5.840573 5.015856 41 H 8.317257 5.198260 2.599023 4.766262 5.405942 42 H 5.630434 2.989306 5.768706 4.856855 2.130843 43 H 2.444548 6.817803 11.097255 6.058275 6.585494 44 H 7.881376 6.054702 6.604018 4.670680 3.130677 45 H 4.406189 8.669996 12.630529 6.930679 7.913110 46 H 4.926859 7.572034 10.202212 4.162311 6.503172 47 H 6.757519 10.866002 14.513362 8.460054 9.741621 48 H 7.127432 10.032215 12.474638 6.407494 8.653502 6 7 8 9 10 6 N 0.000000 7 N 5.286162 0.000000 8 N 7.126760 2.269480 0.000000 9 N 7.619969 11.154469 13.296732 0.000000 10 C 3.260205 2.981050 4.403292 10.470190 0.000000 11 C 2.489217 4.477238 5.836425 10.056424 1.558353 12 C 3.661810 2.431397 3.608299 10.607103 1.546037 13 C 4.680679 3.326807 4.136314 11.884668 1.529553 14 C 2.973590 5.406215 6.877609 10.037502 2.541694 15 C 1.301081 4.945743 6.489780 8.878167 2.539302 16 C 5.548937 4.135330 4.252764 12.992761 2.566708 17 C 5.483444 3.631208 4.473505 12.253987 2.548348 18 C 1.377777 6.120783 7.906959 6.863654 4.428519 19 C 6.872659 5.021964 4.697253 14.278790 3.858805 20 C 6.818200 4.603379 4.899210 13.596835 3.841434 21 C 6.178142 2.211232 1.325040 12.734114 3.514146 22 C 2.318636 6.445160 7.933908 7.765853 4.747260 23 C 7.395055 5.193692 4.984703 14.528726 4.325379 24 C 2.452338 6.942851 8.892636 5.399788 5.567507 25 C 6.597588 1.328036 1.355481 12.347156 4.068973 26 C 3.742308 8.014746 9.879589 4.835727 6.812759 27 C 2.836600 6.971495 9.093473 4.836238 5.714786 28 C 4.878586 8.957878 10.914181 3.515507 7.939631 29 C 4.221092 8.033872 10.205294 3.514659 7.016004 30 C 5.078560 8.974024 11.071808 2.592918 8.036568 31 C 6.468895 10.147216 12.275497 1.169373 9.362237 32 H 3.323936 4.945087 5.916392 10.937292 2.137598 33 H 3.112904 2.719251 4.223326 9.654819 2.161153 34 H 4.064838 3.308921 3.923944 11.198106 2.202644 35 H 2.748498 5.343300 7.080581 9.266229 2.814844 36 H 4.021133 5.498370 6.756503 11.008891 2.760019 37 H 3.178966 6.416039 7.838972 10.009479 3.494667 38 H 3.850741 2.037489 4.126317 9.900612 1.933477 39 H 5.240837 3.561701 4.839972 11.542981 2.715073 40 H 7.614664 5.832156 5.194647 15.124591 4.720242 41 H 7.549076 5.202624 5.525957 13.991935 4.713331 42 H 6.479908 3.238564 2.155766 13.284584 3.899055 43 H 3.361658 7.262884 8.652757 7.725396 5.754247 44 H 7.326361 2.102304 2.148242 12.609798 4.909878 45 H 4.100603 8.276052 9.973912 5.639167 7.048999 46 H 2.459566 6.355436 8.518507 5.655128 4.993383 47 H 5.844589 9.838485 11.728389 3.497173 8.893886 48 H 4.853082 8.303799 10.535925 3.495378 7.389739 11 12 13 14 15 11 C 0.000000 12 C 2.545528 0.000000 13 C 2.524936 2.527640 0.000000 14 C 1.524852 3.897297 3.047841 0.000000 15 C 1.501420 2.899456 3.862986 2.487270 0.000000 16 C 3.175928 3.077525 1.395059 3.823473 4.502533 17 C 3.559496 3.649369 1.396589 3.588200 4.893808 18 C 3.667516 4.464958 5.896664 4.264397 2.218579 19 C 4.455567 4.381223 2.452122 4.843235 5.841450 20 C 4.739010 4.807266 2.441011 4.649881 6.153714 21 C 4.799124 2.532210 3.408720 5.984479 5.408976 22 C 3.907721 4.483096 6.149430 4.791893 2.435497 23 C 5.076538 5.075913 2.795888 5.163768 6.527073 24 C 4.931589 5.641588 7.049758 5.291729 3.579794 25 C 5.598209 3.472551 4.017077 6.504702 6.180804 26 C 6.159628 6.697761 8.314657 6.604401 4.721924 27 C 5.224851 6.034567 7.125571 5.282981 4.130706 28 C 7.354815 7.873638 9.438219 7.664561 5.972095 29 C 6.588442 7.315838 8.404762 6.554730 5.514950 30 C 7.547792 8.153711 9.487005 7.651252 6.312509 31 C 8.919262 9.491526 10.792379 8.947382 7.718927 32 H 1.096038 2.802078 2.644170 2.151697 2.110364 33 H 2.852396 1.093776 3.456480 4.185164 2.642398 34 H 2.733149 1.090725 2.895693 4.204728 3.052897 35 H 2.161345 4.180450 3.502065 1.090942 2.747292 36 H 2.167824 4.228950 2.672665 1.092966 3.441199 37 H 2.163401 4.700795 4.000417 1.092159 2.728270 38 H 3.222139 2.433708 2.692292 3.767586 3.742322 39 H 3.740493 3.894964 2.131213 3.588342 4.906936 40 H 5.173258 5.057269 3.427911 5.631723 6.493193 41 H 5.618788 5.720422 3.426256 5.350290 7.005198 42 H 4.941596 2.866175 3.712339 6.205158 5.550067 43 H 4.943272 5.333417 7.142789 5.843876 3.496124 44 H 6.458211 4.455746 4.811577 7.234321 7.035385 45 H 6.337743 6.771321 8.541215 6.944669 4.843141 46 H 4.578807 5.525811 6.320611 4.475714 3.731353 47 H 8.292379 8.729235 10.403524 8.658919 6.866342 48 H 7.058227 7.821556 8.691181 6.855429 6.151293 16 17 18 19 20 16 C 0.000000 17 C 2.371222 0.000000 18 C 6.656435 6.784674 0.000000 19 C 1.384960 2.785595 8.014413 0.000000 20 C 2.757669 1.391101 8.124489 2.427241 0.000000 21 C 3.402578 4.133836 6.924732 4.116442 4.749108 22 C 6.648761 7.238407 1.376686 8.009833 8.517826 23 C 2.366422 2.385916 8.640336 1.387457 1.386607 24 C 7.941478 7.778563 1.463991 9.287042 9.146302 25 C 4.563686 4.131773 7.417528 5.153756 4.763396 26 C 9.127787 9.111274 2.503504 10.493190 10.480673 27 C 8.191296 7.616009 2.482075 9.477797 8.974598 28 C 10.338992 10.123994 3.772569 11.693701 11.502137 29 C 9.518922 8.795887 3.759073 10.787937 10.142086 30 C 10.523891 9.991288 4.270757 11.837001 11.357196 31 C 11.872946 11.216123 5.694292 13.170610 12.570270 32 H 2.771646 3.857969 4.307751 4.002301 4.831620 33 H 4.134620 4.467301 3.699895 5.458379 5.719761 34 H 2.954235 4.201833 4.724346 4.239818 5.204721 35 H 4.539482 3.774810 4.081218 5.555473 4.930734 36 H 3.351408 2.963410 5.332140 4.133928 3.809936 37 H 4.558335 4.594568 4.281393 5.521802 5.547785 38 H 3.973290 2.854493 4.936318 5.020517 4.166515 39 H 3.352583 1.084781 6.557507 3.870333 2.148802 40 H 2.153644 3.868303 8.680368 1.082762 3.412730 41 H 3.841250 2.165444 8.882288 3.402044 1.083677 42 H 3.310227 4.627784 7.160014 3.955747 5.130047 43 H 7.561545 8.269813 2.221317 8.914605 9.538050 44 H 5.444224 4.660475 8.151987 5.909226 5.175568 45 H 9.214369 9.467428 2.733634 10.588940 10.817307 46 H 7.460165 6.693238 2.673928 8.694975 8.031225 47 H 11.253621 11.137533 4.647920 12.620069 12.517172 48 H 9.887877 8.915598 4.628793 11.097787 10.221594 21 22 23 24 25 21 C 0.000000 22 C 6.827120 0.000000 23 C 4.718828 8.829678 0.000000 24 C 8.029289 2.532194 9.799569 0.000000 25 C 2.087518 7.663419 5.219267 8.246470 0.000000 26 C 9.000967 3.010717 11.082695 1.404454 9.280935 27 C 8.369813 3.777853 9.797386 1.403987 8.275704 28 C 10.124820 4.393422 12.199102 2.426290 10.210549 29 C 9.566193 4.954338 11.039054 2.426472 9.302307 30 C 10.390359 5.210600 12.188265 2.806871 10.227861 31 C 11.664088 6.609728 13.462005 4.230416 11.367183 32 H 4.769445 4.222060 4.862585 5.680478 5.926867 33 H 3.261430 3.775741 6.107539 4.772818 3.893509 34 H 2.650085 4.430793 5.192203 6.035524 4.134959 35 H 6.311210 4.897963 5.688643 4.861931 6.503334 36 H 5.952504 5.809835 4.298308 6.360123 6.447206 37 H 6.866841 4.714359 5.932939 5.290015 7.529833 38 H 3.742454 5.586328 5.064106 5.682504 3.228798 39 H 4.618438 7.201189 3.373725 7.384127 4.193768 40 H 4.582491 8.529652 2.162777 10.014337 5.863090 41 H 5.574569 9.382548 2.144750 9.805840 5.260067 42 H 1.081414 6.868279 4.818215 8.373178 3.148628 43 H 7.539149 1.080737 9.797611 2.938318 8.437495 44 H 3.132023 8.506326 5.762971 8.855597 1.080994 45 H 9.018802 2.703416 11.299285 2.164139 9.506896 46 H 7.839712 4.050511 8.915637 2.147859 7.658819 47 H 10.927383 5.050239 13.176951 3.409776 11.064287 48 H 9.995107 5.899717 11.217496 3.410268 9.538846 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.383391 2.789081 0.000000 29 C 2.788645 1.384602 2.427664 0.000000 30 C 2.413503 2.413734 1.404807 1.403560 0.000000 31 C 3.714701 3.715565 2.451303 2.450970 1.423546 32 H 6.801158 6.138374 8.068727 7.516486 8.390401 33 H 5.759954 5.223194 6.904974 6.462669 7.218616 34 H 6.987056 6.622544 8.250269 7.943396 8.682833 35 H 6.236902 4.594111 7.164879 5.784148 6.978984 36 H 7.685686 6.283259 8.732487 7.521582 8.668699 37 H 6.514768 5.376560 7.577986 6.620328 7.631742 38 H 6.939417 5.484259 7.841277 6.582097 7.692407 39 H 8.745413 7.047714 9.652177 8.137855 9.389275 40 H 11.164014 10.307884 12.411313 11.644128 12.640537 41 H 11.167311 9.500202 12.114778 10.590043 11.859745 42 H 9.286771 8.855185 10.485931 10.104798 10.868033 43 H 2.894276 4.318139 4.227384 5.310570 5.281264 44 H 9.890261 8.752902 10.721754 9.677759 10.630931 45 H 1.085573 3.404313 2.130982 3.874170 3.391434 46 H 3.394045 1.084480 3.873489 2.146427 3.400051 47 H 2.146286 3.873873 1.084803 3.410035 2.159422 48 H 3.873597 2.147763 3.410078 1.084967 2.157944 31 32 33 34 35 31 C 0.000000 32 H 9.785813 0.000000 33 H 8.544722 3.313213 0.000000 34 H 10.058878 2.565491 1.776718 0.000000 35 H 8.212580 3.060552 4.283372 4.713538 0.000000 36 H 9.938278 2.496761 4.740252 4.514910 1.773334 37 H 8.922595 2.488506 4.911070 4.842769 1.770621 38 H 8.879222 4.030709 2.560164 3.493745 3.462097 39 H 10.547552 4.307835 4.500242 4.654252 3.450177 40 H 13.999586 4.536288 6.139476 4.710459 6.439565 41 H 13.009974 5.806804 6.568327 6.207701 5.481951 42 H 12.185774 4.674133 3.655910 2.544507 6.693067 43 H 6.608886 5.158972 4.581961 5.184397 5.963632 44 H 11.687761 6.869065 4.781674 5.186975 7.117347 45 H 4.580217 6.829172 5.845527 6.901445 6.734891 46 H 4.594502 5.574061 4.840569 6.203180 3.673471 47 H 2.673955 8.946066 7.737074 9.041656 8.204809 48 H 2.673197 8.048282 7.027002 8.540624 5.968018 36 37 38 39 40 36 H 0.000000 37 H 1.771184 0.000000 38 H 3.967440 4.803729 0.000000 39 H 3.112609 4.643172 2.381916 0.000000 40 H 4.948696 6.186906 5.997165 4.953013 0.000000 41 H 4.475425 6.241715 4.718865 2.500024 4.300018 42 H 6.161149 6.978952 4.552631 5.276302 4.184395 43 H 6.856994 5.697851 6.557625 8.252124 9.368882 44 H 7.139403 8.291728 3.750620 4.561812 6.647196 45 H 8.026343 6.800687 7.375219 9.212876 11.173581 46 H 5.411501 4.682631 4.689690 6.073307 9.573681 47 H 9.736602 8.529797 8.827968 10.691751 13.301001 48 H 7.739755 6.975050 6.762167 8.157342 12.008163 41 42 43 44 45 41 H 0.000000 42 H 6.044578 0.000000 43 H 10.421584 7.514849 0.000000 44 H 5.470204 4.165009 9.282255 0.000000 45 H 11.578403 9.191526 2.216251 10.190141 0.000000 46 H 8.507654 8.375499 4.798890 8.111786 4.297383 47 H 13.152617 11.247455 4.671076 11.580721 2.455012 48 H 10.564257 10.610870 6.335897 9.815503 4.959100 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479698 4.305172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935420 0.0605623 0.0594294 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.0324213099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= 0.000060 -0.000381 -0.000021 Rot= 1.000000 -0.000088 -0.000001 -0.000005 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 392. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1199 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1356 387. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829558 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000032203 -0.000016125 0.000047803 2 9 -0.000010687 0.000026619 0.000002859 3 9 -0.000026350 -0.000002464 -0.000018769 4 8 -0.000061523 -0.000056281 0.000008393 5 7 -0.000048977 0.000004862 0.000030388 6 7 -0.000006748 0.000026416 -0.000007622 7 7 -0.000009747 0.000039288 0.000001161 8 7 -0.000036165 0.000010535 0.000025426 9 7 0.000039432 0.000011470 0.000016843 10 6 0.000001837 0.000008919 -0.000036860 11 6 0.000006932 -0.000014984 0.000075126 12 6 0.000004219 -0.000027663 -0.000049821 13 6 0.000041901 -0.000011916 0.000019345 14 6 0.000002408 0.000031476 0.000012458 15 6 -0.000012975 -0.000001525 -0.000097675 16 6 0.000031021 0.000017333 -0.000004996 17 6 0.000000472 0.000021281 0.000006454 18 6 0.000056003 0.000006584 0.000009434 19 6 -0.000043504 -0.000010637 -0.000026491 20 6 0.000018511 0.000016324 -0.000012621 21 6 0.000004601 -0.000031053 -0.000025092 22 6 -0.000047199 -0.000012227 -0.000013667 23 6 0.000030105 -0.000000290 0.000053242 24 6 -0.000031638 -0.000006945 -0.000012101 25 6 0.000052773 -0.000031544 -0.000005798 26 6 -0.000021916 -0.000000213 0.000012840 27 6 -0.000001457 -0.000017975 0.000063783 28 6 0.000030830 0.000005121 -0.000020982 29 6 0.000017607 0.000011675 -0.000045894 30 6 0.000012832 0.000000660 0.000057369 31 6 -0.000050969 -0.000008661 -0.000045090 32 1 0.000038864 0.000005005 -0.000029648 33 1 0.000005490 0.000010167 0.000010796 34 1 -0.000018256 -0.000019335 -0.000003315 35 1 -0.000002025 -0.000006788 -0.000010564 36 1 -0.000008932 0.000002298 -0.000014213 37 1 -0.000001137 -0.000006804 -0.000002056 38 1 0.000034281 0.000022994 0.000024801 39 1 -0.000011658 -0.000002586 -0.000013642 40 1 0.000005768 -0.000000772 -0.000003030 41 1 0.000000954 0.000005068 0.000002421 42 1 0.000005816 0.000010744 0.000012915 43 1 -0.000008352 -0.000014207 -0.000000456 44 1 -0.000001065 -0.000002772 0.000006822 45 1 0.000000003 0.000005413 -0.000004744 46 1 -0.000005598 0.000002786 -0.000007185 47 1 -0.000009595 -0.000002509 -0.000004475 48 1 0.000001610 0.000003237 0.000016126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097675 RMS 0.000025342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070763 RMS 0.000016688 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= -7.45D-07 DEPred=-5.91D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.12D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00128 0.00369 0.00463 0.00670 0.00758 Eigenvalues --- 0.00983 0.01066 0.01288 0.01522 0.01610 Eigenvalues --- 0.01703 0.01742 0.01790 0.01802 0.01967 Eigenvalues --- 0.02032 0.02044 0.02118 0.02124 0.02137 Eigenvalues --- 0.02166 0.02171 0.02172 0.02190 0.02208 Eigenvalues --- 0.02213 0.02230 0.02238 0.02257 0.02261 Eigenvalues --- 0.02272 0.02347 0.02415 0.02456 0.02528 Eigenvalues --- 0.02721 0.02923 0.03902 0.04927 0.05142 Eigenvalues --- 0.05416 0.05635 0.05677 0.05704 0.05998 Eigenvalues --- 0.06789 0.07448 0.08739 0.09294 0.12928 Eigenvalues --- 0.15031 0.15968 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16012 0.16017 0.16160 0.16173 0.16946 Eigenvalues --- 0.17672 0.19035 0.20516 0.21996 0.22186 Eigenvalues --- 0.22494 0.22854 0.23155 0.23529 0.23913 Eigenvalues --- 0.24218 0.24532 0.24866 0.24913 0.24998 Eigenvalues --- 0.25003 0.25419 0.25558 0.26490 0.27022 Eigenvalues --- 0.27621 0.28325 0.29075 0.29871 0.30121 Eigenvalues --- 0.30954 0.32485 0.33265 0.33696 0.34346 Eigenvalues --- 0.34388 0.34522 0.34599 0.34877 0.35256 Eigenvalues --- 0.35333 0.35378 0.35401 0.35501 0.35570 Eigenvalues --- 0.35660 0.35831 0.35890 0.36023 0.36310 Eigenvalues --- 0.37260 0.39871 0.41426 0.42012 0.42238 Eigenvalues --- 0.42891 0.43068 0.44613 0.45081 0.46170 Eigenvalues --- 0.46728 0.46997 0.47052 0.47250 0.47580 Eigenvalues --- 0.47767 0.48148 0.48669 0.51152 0.52103 Eigenvalues --- 0.52815 0.53420 0.54756 0.56415 0.60740 Eigenvalues --- 0.61952 0.64690 1.22232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-9.83125361D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.84989 -0.99986 0.69386 -0.35526 -0.11596 RFO-DIIS coefs: -0.03893 -0.03374 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00460221 RMS(Int)= 0.00000961 Iteration 2 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31832 0.00004 0.00019 0.00002 0.00021 3.31853 R2 3.23290 -0.00004 0.00000 -0.00008 -0.00008 3.23282 R3 2.56505 -0.00000 0.00010 -0.00003 0.00007 2.56511 R4 2.53942 0.00003 -0.00017 0.00009 -0.00008 2.53934 R5 2.66815 -0.00005 -0.00004 -0.00005 -0.00009 2.66806 R6 1.84053 0.00001 -0.00003 0.00001 -0.00002 1.84051 R7 2.57190 0.00001 -0.00004 -0.00000 -0.00004 2.57185 R8 2.73755 0.00002 -0.00016 0.00009 -0.00008 2.73747 R9 2.54336 -0.00001 0.00019 -0.00006 0.00014 2.54349 R10 2.45869 0.00001 -0.00002 0.00002 0.00000 2.45869 R11 2.60362 0.00003 0.00005 0.00001 0.00006 2.60368 R12 2.50962 -0.00004 0.00004 -0.00005 -0.00001 2.50962 R13 2.50396 0.00001 -0.00007 0.00002 -0.00005 2.50391 R14 2.56149 0.00003 0.00003 0.00002 0.00005 2.56154 R15 2.20979 0.00003 0.00003 0.00000 0.00004 2.20983 R16 2.94486 0.00001 0.00028 -0.00013 0.00015 2.94501 R17 2.92159 -0.00004 0.00009 -0.00007 0.00002 2.92161 R18 2.89044 -0.00005 0.00011 -0.00015 -0.00004 2.89040 R19 2.88155 -0.00001 0.00001 -0.00004 -0.00003 2.88152 R20 2.83727 -0.00002 0.00004 -0.00006 -0.00002 2.83725 R21 2.07121 -0.00004 -0.00004 -0.00003 -0.00007 2.07115 R22 2.06694 0.00001 -0.00003 0.00003 0.00000 2.06694 R23 2.06117 0.00001 -0.00006 0.00001 -0.00005 2.06112 R24 2.63628 -0.00001 -0.00004 0.00000 -0.00004 2.63624 R25 2.63917 0.00001 0.00016 -0.00005 0.00010 2.63927 R26 2.06158 -0.00000 0.00004 -0.00001 0.00003 2.06161 R27 2.06541 0.00001 -0.00007 0.00004 -0.00003 2.06538 R28 2.06388 0.00001 -0.00004 0.00003 -0.00001 2.06387 R29 2.61720 0.00002 -0.00009 0.00007 -0.00002 2.61717 R30 2.62880 -0.00001 -0.00007 0.00001 -0.00006 2.62874 R31 2.04994 -0.00000 -0.00001 0.00001 -0.00000 2.04994 R32 2.60156 0.00000 -0.00003 0.00002 -0.00002 2.60154 R33 2.76654 -0.00002 0.00006 -0.00006 -0.00001 2.76653 R34 2.62191 -0.00003 0.00009 -0.00007 0.00002 2.62193 R35 2.04612 -0.00000 0.00002 -0.00002 0.00000 2.04613 R36 2.62031 0.00002 0.00007 -0.00001 0.00007 2.62037 R37 2.04785 -0.00000 0.00003 -0.00002 0.00001 2.04787 R38 2.04358 -0.00000 -0.00004 0.00001 -0.00003 2.04355 R39 2.04230 -0.00000 -0.00001 -0.00001 -0.00002 2.04228 R40 2.65403 0.00000 0.00006 -0.00002 0.00005 2.65408 R41 2.65315 -0.00003 0.00016 -0.00012 0.00004 2.65319 R42 2.04278 -0.00000 -0.00002 0.00000 -0.00002 2.04276 R43 2.61423 0.00003 -0.00005 0.00006 0.00002 2.61425 R44 2.05144 -0.00001 -0.00005 0.00001 -0.00005 2.05139 R45 2.61652 0.00002 -0.00009 0.00007 -0.00002 2.61650 R46 2.04937 0.00001 -0.00004 0.00004 -0.00000 2.04937 R47 2.65470 -0.00001 0.00010 -0.00007 0.00003 2.65473 R48 2.04998 -0.00001 -0.00000 -0.00002 -0.00002 2.04996 R49 2.65234 0.00000 0.00006 -0.00002 0.00004 2.65238 R50 2.05029 -0.00001 0.00002 -0.00004 -0.00002 2.05027 R51 2.69011 0.00000 -0.00012 0.00005 -0.00006 2.69005 A1 1.55772 -0.00000 -0.00002 -0.00002 -0.00004 1.55768 A2 1.86449 0.00001 0.00002 -0.00000 0.00001 1.86451 A3 2.09124 -0.00001 -0.00009 -0.00003 -0.00012 2.09112 A4 1.91199 0.00000 -0.00000 0.00001 0.00001 1.91200 A5 2.26745 0.00001 -0.00005 0.00004 -0.00001 2.26745 A6 1.95115 -0.00001 0.00004 -0.00003 0.00001 1.95116 A7 1.78003 -0.00000 -0.00002 -0.00004 -0.00005 1.77998 A8 1.78531 -0.00002 0.00001 -0.00008 -0.00007 1.78524 A9 1.86450 -0.00004 0.00000 -0.00009 -0.00008 1.86441 A10 1.89830 0.00004 -0.00026 0.00018 -0.00007 1.89823 A11 1.93330 0.00001 0.00002 -0.00005 -0.00003 1.93327 A12 1.92273 0.00001 -0.00001 0.00000 -0.00001 1.92272 A13 1.91470 0.00005 -0.00014 0.00014 0.00001 1.91470 A14 1.92924 -0.00007 0.00037 -0.00019 0.00019 1.92943 A15 1.93809 -0.00002 0.00012 -0.00011 0.00002 1.93810 A16 1.95762 -0.00000 -0.00000 -0.00006 -0.00006 1.95756 A17 1.84943 0.00002 -0.00022 0.00016 -0.00006 1.84937 A18 1.92941 0.00002 -0.00019 0.00012 -0.00007 1.92934 A19 1.90719 -0.00001 0.00019 -0.00008 0.00011 1.90730 A20 1.87890 -0.00001 0.00011 -0.00004 0.00007 1.87898 A21 1.93268 -0.00000 -0.00014 0.00005 -0.00009 1.93260 A22 1.90018 0.00000 -0.00012 0.00007 -0.00006 1.90013 A23 1.87580 0.00000 0.00026 -0.00016 0.00010 1.87590 A24 1.89707 0.00002 -0.00040 0.00024 -0.00016 1.89691 A25 1.95743 -0.00002 0.00049 -0.00026 0.00023 1.95766 A26 1.89970 0.00000 -0.00008 0.00005 -0.00003 1.89967 A27 2.14061 -0.00001 0.00006 0.00001 0.00007 2.14067 A28 2.11285 0.00002 -0.00001 -0.00001 -0.00002 2.11283 A29 2.02969 -0.00000 -0.00005 0.00001 -0.00004 2.02965 A30 1.92568 0.00002 -0.00005 0.00008 0.00004 1.92571 A31 1.93256 0.00000 0.00005 -0.00001 0.00004 1.93260 A32 1.92726 -0.00000 -0.00008 0.00001 -0.00007 1.92720 A33 1.89514 -0.00001 0.00008 -0.00006 0.00003 1.89517 A34 1.89192 -0.00000 -0.00003 -0.00000 -0.00003 1.89188 A35 1.89023 -0.00000 0.00002 -0.00002 -0.00000 1.89023 A36 1.98683 -0.00000 -0.00005 0.00003 -0.00003 1.98681 A37 2.11212 -0.00005 0.00021 -0.00020 0.00002 2.11213 A38 2.18423 0.00006 -0.00016 0.00017 0.00001 2.18424 A39 2.07740 -0.00000 -0.00006 0.00002 -0.00004 2.07736 A40 2.04532 -0.00001 -0.00003 -0.00002 -0.00005 2.04527 A41 2.16039 0.00001 0.00008 0.00000 0.00008 2.16048 A42 2.13351 -0.00001 -0.00001 -0.00001 -0.00002 2.13349 A43 2.05664 0.00002 -0.00009 0.00009 -0.00000 2.05664 A44 2.09302 -0.00002 0.00010 -0.00008 0.00002 2.09304 A45 2.00112 -0.00001 -0.00001 -0.00002 -0.00003 2.00109 A46 2.08167 -0.00001 0.00013 -0.00008 0.00006 2.08172 A47 2.20039 0.00001 -0.00012 0.00010 -0.00003 2.20036 A48 2.04556 -0.00001 -0.00001 -0.00003 -0.00003 2.04552 A49 2.11302 0.00000 0.00007 -0.00002 0.00005 2.11307 A50 2.12461 0.00001 -0.00006 0.00005 -0.00002 2.12459 A51 2.06643 0.00001 0.00003 0.00001 0.00004 2.06648 A52 2.12225 -0.00000 0.00003 -0.00002 0.00001 2.12226 A53 2.09450 -0.00000 -0.00006 0.00000 -0.00005 2.09445 A54 1.93146 0.00000 -0.00003 0.00004 0.00002 1.93148 A55 2.13623 0.00000 -0.00020 0.00005 -0.00015 2.13609 A56 2.21545 -0.00001 0.00022 -0.00009 0.00013 2.21558 A57 1.92791 0.00002 0.00004 0.00005 0.00009 1.92800 A58 2.10447 -0.00002 -0.00010 -0.00006 -0.00015 2.10432 A59 2.25076 -0.00000 0.00005 0.00001 0.00006 2.25082 A60 2.06813 0.00001 0.00002 0.00002 0.00004 2.06817 A61 2.08428 -0.00001 0.00002 -0.00003 -0.00001 2.08426 A62 2.13078 0.00000 -0.00004 0.00002 -0.00003 2.13075 A63 2.12147 0.00002 -0.00015 0.00013 -0.00002 2.12146 A64 2.09182 -0.00001 0.00008 -0.00007 0.00001 2.09183 A65 2.06989 -0.00001 0.00006 -0.00006 0.00000 2.06990 A66 2.01573 0.00001 0.00003 0.00007 0.00010 2.01582 A67 2.11538 -0.00001 -0.00006 -0.00001 -0.00007 2.11530 A68 2.15205 -0.00001 0.00003 -0.00005 -0.00002 2.15202 A69 2.11163 -0.00000 -0.00002 0.00002 -0.00000 2.11163 A70 2.09739 0.00000 0.00007 -0.00001 0.00006 2.09744 A71 2.07416 -0.00000 -0.00004 -0.00001 -0.00005 2.07411 A72 2.11096 0.00002 -0.00002 0.00005 0.00003 2.11099 A73 2.07307 -0.00001 0.00007 -0.00004 0.00003 2.07311 A74 2.09915 -0.00001 -0.00005 -0.00001 -0.00006 2.09909 A75 2.09272 0.00000 -0.00009 0.00004 -0.00004 2.09267 A76 2.10028 -0.00000 -0.00003 0.00001 -0.00003 2.10025 A77 2.09019 -0.00000 0.00012 -0.00005 0.00007 2.09026 A78 2.09310 -0.00001 -0.00008 0.00002 -0.00006 2.09304 A79 2.10070 0.00001 0.00000 0.00002 0.00002 2.10072 A80 2.08939 0.00000 0.00007 -0.00004 0.00004 2.08943 A81 2.08807 -0.00000 0.00015 -0.00007 0.00007 2.08815 A82 2.09703 0.00002 -0.00010 0.00006 -0.00004 2.09698 A83 2.09809 -0.00001 -0.00005 0.00002 -0.00003 2.09806 A84 3.14263 -0.00006 0.00096 -0.00097 -0.00001 3.14262 A85 3.14213 -0.00000 0.00021 -0.00073 -0.00052 3.14161 D1 0.00782 0.00000 0.00025 -0.00030 -0.00005 0.00777 D2 -3.12958 0.00000 0.00012 0.00006 0.00018 -3.12940 D3 -0.00666 -0.00000 -0.00010 0.00026 0.00016 -0.00650 D4 -3.13899 0.00000 0.00086 0.00015 0.00101 -3.13797 D5 -2.88067 0.00004 -0.00046 0.00090 0.00044 -2.88023 D6 -0.80567 0.00005 -0.00061 0.00096 0.00034 -0.80533 D7 1.31798 -0.00001 -0.00030 0.00081 0.00051 1.31849 D8 3.00482 -0.00000 -0.00062 -0.00013 -0.00076 3.00406 D9 0.01610 -0.00000 0.00019 -0.00025 -0.00006 0.01604 D10 -1.03542 -0.00002 -0.00077 -0.00036 -0.00113 -1.03655 D11 1.04929 0.00000 -0.00143 0.00001 -0.00141 1.04788 D12 3.10429 0.00001 -0.00145 0.00003 -0.00142 3.10287 D13 1.91796 -0.00002 -0.00177 -0.00022 -0.00198 1.91597 D14 -2.28051 0.00000 -0.00243 0.00016 -0.00227 -2.28278 D15 -0.22552 0.00001 -0.00245 0.00017 -0.00228 -0.22779 D16 -0.02286 0.00000 -0.00024 0.00028 0.00004 -0.02282 D17 3.12788 0.00001 0.00001 0.00022 0.00023 3.12811 D18 -2.99133 0.00000 0.00069 0.00015 0.00084 -2.99049 D19 0.15941 0.00001 0.00094 0.00009 0.00103 0.16044 D20 -0.00658 -0.00000 -0.00033 0.00024 -0.00008 -0.00666 D21 3.13062 -0.00000 -0.00018 -0.00013 -0.00032 3.13030 D22 0.00128 0.00000 0.00025 -0.00004 0.00021 0.00150 D23 3.14008 0.00000 0.00005 -0.00013 -0.00008 3.14000 D24 -0.00479 0.00000 -0.00010 0.00016 0.00006 -0.00472 D25 3.12816 0.00000 -0.00012 0.00015 0.00003 3.12818 D26 0.01834 0.00000 0.00016 -0.00017 -0.00001 0.01833 D27 -3.13292 -0.00001 -0.00010 -0.00010 -0.00021 -3.13312 D28 -0.00825 -0.00000 -0.00004 -0.00000 -0.00004 -0.00829 D29 -3.14099 -0.00000 -0.00001 0.00001 0.00000 -3.14099 D30 -0.94872 0.00000 -0.00042 0.00042 0.00001 -0.94872 D31 1.21983 0.00001 -0.00057 0.00045 -0.00012 1.21971 D32 -3.01781 0.00001 -0.00057 0.00047 -0.00010 -3.01791 D33 -3.00777 -0.00003 -0.00010 0.00025 0.00015 -3.00762 D34 -0.83922 -0.00002 -0.00026 0.00028 0.00002 -0.83920 D35 1.20633 -0.00002 -0.00026 0.00030 0.00004 1.20637 D36 1.14780 0.00001 -0.00047 0.00039 -0.00008 1.14772 D37 -2.96683 0.00002 -0.00063 0.00042 -0.00021 -2.96704 D38 -0.92129 0.00002 -0.00063 0.00044 -0.00019 -0.92147 D39 1.28290 0.00002 0.00038 0.00047 0.00085 1.28375 D40 -0.80369 0.00001 0.00087 0.00020 0.00107 -0.80262 D41 -2.90495 -0.00000 0.00093 0.00014 0.00107 -2.90388 D42 -2.96220 -0.00000 0.00022 0.00048 0.00070 -2.96149 D43 1.23440 -0.00001 0.00071 0.00021 0.00092 1.23533 D44 -0.86686 -0.00002 0.00078 0.00014 0.00092 -0.86594 D45 -0.84323 0.00003 0.00029 0.00054 0.00082 -0.84241 D46 -2.92982 0.00001 0.00078 0.00027 0.00104 -2.92877 D47 1.25211 0.00001 0.00084 0.00020 0.00104 1.25315 D48 -3.05385 0.00002 -0.00016 0.00112 0.00096 -3.05289 D49 0.07835 0.00000 0.00042 0.00061 0.00103 0.07938 D50 1.17523 0.00003 -0.00008 0.00117 0.00108 1.17632 D51 -1.97575 0.00002 0.00050 0.00065 0.00115 -1.97460 D52 -0.94848 0.00003 -0.00022 0.00119 0.00098 -0.94750 D53 2.18372 0.00001 0.00036 0.00068 0.00104 2.18476 D54 1.11592 -0.00000 -0.00024 0.00017 -0.00007 1.11584 D55 -0.98266 -0.00000 -0.00035 0.00020 -0.00016 -0.98282 D56 -3.07613 -0.00000 -0.00036 0.00022 -0.00014 -3.07627 D57 -1.06856 0.00000 -0.00019 0.00023 0.00004 -1.06851 D58 3.11605 0.00000 -0.00030 0.00026 -0.00004 3.11601 D59 1.02258 0.00000 -0.00031 0.00029 -0.00002 1.02256 D60 -3.13336 0.00000 -0.00033 0.00026 -0.00007 -3.13343 D61 1.05125 0.00000 -0.00044 0.00029 -0.00015 1.05110 D62 -1.04222 0.00001 -0.00045 0.00031 -0.00013 -1.04235 D63 1.77663 0.00002 -0.00133 0.00081 -0.00052 1.77611 D64 -1.36027 0.00002 -0.00148 0.00121 -0.00027 -1.36054 D65 -2.33319 0.00000 -0.00131 0.00072 -0.00060 -2.33379 D66 0.81309 0.00001 -0.00146 0.00111 -0.00035 0.81274 D67 -0.25121 0.00000 -0.00113 0.00067 -0.00046 -0.25167 D68 2.89507 0.00000 -0.00128 0.00106 -0.00021 2.89486 D69 0.00047 0.00001 0.00063 -0.00018 0.00044 0.00091 D70 3.12901 -0.00000 0.00056 -0.00030 0.00026 3.12927 D71 -3.13215 0.00003 0.00007 0.00031 0.00038 -3.13177 D72 -0.00361 0.00001 0.00000 0.00019 0.00020 -0.00341 D73 -3.13184 0.00001 -0.00059 0.00039 -0.00021 -3.13204 D74 0.01589 0.00001 -0.00067 0.00042 -0.00025 0.01564 D75 0.00093 -0.00001 -0.00005 -0.00010 -0.00014 0.00079 D76 -3.13452 -0.00000 -0.00012 -0.00006 -0.00019 -3.13471 D77 3.13277 -0.00002 0.00001 -0.00027 -0.00026 3.13252 D78 -0.00678 -0.00001 0.00001 -0.00017 -0.00016 -0.00694 D79 0.00401 -0.00001 0.00008 -0.00016 -0.00008 0.00393 D80 -3.13555 0.00000 0.00008 -0.00006 0.00002 -3.13553 D81 0.00111 0.00000 0.00000 -0.00002 -0.00002 0.00109 D82 -3.14046 0.00000 0.00009 -0.00001 0.00008 -3.14038 D83 3.13644 -0.00000 0.00008 -0.00006 0.00002 3.13646 D84 -0.00513 -0.00000 0.00017 -0.00005 0.00013 -0.00500 D85 0.00462 0.00000 -0.00006 -0.00019 -0.00024 0.00438 D86 3.13595 -0.00000 -0.00113 -0.00007 -0.00119 3.13476 D87 -3.13396 0.00000 0.00016 -0.00008 0.00007 -3.13389 D88 -0.00263 -0.00000 -0.00091 0.00004 -0.00087 -0.00350 D89 -3.12611 -0.00002 -0.00732 -0.00023 -0.00754 -3.13365 D90 0.01513 -0.00002 -0.00726 -0.00025 -0.00751 0.00762 D91 0.01235 -0.00002 -0.00754 -0.00034 -0.00788 0.00447 D92 -3.12960 -0.00002 -0.00749 -0.00035 -0.00784 -3.13745 D93 3.14113 0.00000 -0.00008 0.00001 -0.00006 3.14107 D94 -0.00173 -0.00000 -0.00013 0.00003 -0.00010 -0.00183 D95 -0.00251 -0.00001 -0.00007 -0.00009 -0.00016 -0.00267 D96 3.13781 -0.00001 -0.00012 -0.00008 -0.00020 3.13761 D97 3.13960 0.00000 0.00004 0.00007 0.00011 3.13972 D98 -0.00070 0.00000 0.00009 0.00006 0.00015 -0.00055 D99 -0.00201 -0.00000 -0.00005 0.00006 0.00001 -0.00200 D100 3.14086 0.00000 0.00000 0.00005 0.00005 3.14091 D101 3.14093 -0.00000 -0.00037 -0.00003 -0.00040 3.14053 D102 0.00067 -0.00000 -0.00104 -0.00005 -0.00108 -0.00041 D103 -0.00030 -0.00000 -0.00042 -0.00002 -0.00044 -0.00074 D104 -3.14057 -0.00000 -0.00109 -0.00003 -0.00112 3.14150 D105 -3.14051 0.00000 0.00033 0.00003 0.00035 -3.14016 D106 0.00152 0.00000 0.00023 0.00002 0.00025 0.00177 D107 0.00074 0.00000 0.00038 0.00001 0.00039 0.00112 D108 -3.14042 0.00000 0.00028 0.00001 0.00029 -3.14013 D109 -0.00035 0.00000 0.00018 -0.00000 0.00017 -0.00018 D110 -3.14105 -0.00000 -0.00012 0.00001 -0.00012 -3.14117 D111 3.13993 0.00000 0.00084 0.00001 0.00084 3.14078 D112 -0.00077 0.00000 0.00053 0.00002 0.00055 -0.00021 D113 -0.00051 -0.00000 -0.00009 0.00002 -0.00008 -0.00058 D114 3.14119 -0.00000 -0.00014 0.00000 -0.00014 3.14105 D115 3.14064 0.00000 0.00001 0.00002 0.00003 3.14067 D116 -0.00085 0.00000 -0.00004 0.00000 -0.00004 -0.00089 D117 0.00059 0.00000 0.00011 0.00003 0.00014 0.00073 D118 -3.14061 0.00000 -0.00003 0.00004 0.00001 -3.14059 D119 3.14129 0.00000 0.00041 0.00002 0.00043 -3.14146 D120 0.00010 0.00000 0.00027 0.00003 0.00030 0.00040 D121 -0.00016 -0.00000 -0.00016 -0.00004 -0.00019 -0.00036 D122 3.14103 -0.00000 -0.00001 -0.00005 -0.00006 3.14097 D123 3.14133 -0.00000 -0.00011 -0.00002 -0.00013 3.14120 D124 -0.00066 -0.00000 0.00004 -0.00003 0.00000 -0.00066 Item Value Threshold Converged? Maximum Force 0.000071 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.030317 0.000006 NO RMS Displacement 0.004603 0.000004 NO Predicted change in Energy=-4.659316D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759926 -1.445987 2.593733 2 9 0 -3.563191 -1.037686 1.721287 3 9 0 -6.945331 -1.000128 -1.524035 4 8 0 -0.807470 0.399178 -1.194899 5 7 0 -2.258321 1.998189 0.866629 6 7 0 1.600970 -1.023689 0.198399 7 7 0 -2.035840 2.791068 -0.216918 8 7 0 -3.942474 3.408623 0.848121 9 7 0 8.793463 0.582594 -1.738768 10 6 0 -1.523593 -0.143852 -0.106013 11 6 0 -0.841881 -1.498936 0.251368 12 6 0 -1.427465 0.832532 1.088851 13 6 0 -2.985472 -0.386160 -0.485046 14 6 0 -0.756916 -2.408022 -0.969890 15 6 0 0.516940 -1.306085 0.860172 16 6 0 -3.939644 -0.820346 0.435371 17 6 0 -3.437347 -0.168894 -1.788586 18 6 0 2.689966 -0.893097 1.032299 19 6 0 -5.271555 -1.033583 0.121330 20 6 0 -4.763310 -0.370596 -2.157647 21 6 0 -3.401206 2.372108 1.471281 22 6 0 2.416929 -1.085543 2.367834 23 6 0 -5.658975 -0.800850 -1.190464 24 6 0 3.998483 -0.577114 0.456802 25 6 0 -3.075093 3.616693 -0.172542 26 6 0 5.141943 -0.442536 1.261132 27 6 0 4.128144 -0.402194 -0.930222 28 6 0 6.373082 -0.144916 0.704790 29 6 0 5.355012 -0.104544 -1.498814 30 6 0 6.490682 0.026764 -0.684535 31 6 0 7.755190 0.331915 -1.262714 32 1 0 -1.481553 -1.967869 1.007770 33 1 0 -0.387595 1.154462 1.195526 34 1 0 -1.751454 0.372557 2.023238 35 1 0 -0.116559 -1.960846 -1.731574 36 1 0 -1.748191 -2.571405 -1.400265 37 1 0 -0.338524 -3.378451 -0.694186 38 1 0 -1.067559 1.335161 -1.264777 39 1 0 -2.714748 0.162905 -2.526493 40 1 0 -5.976578 -1.366029 0.872861 41 1 0 -5.102436 -0.199810 -3.172634 42 1 0 -3.782464 1.870589 2.350226 43 1 0 3.090542 -1.044589 3.211953 44 1 0 -3.198654 4.401257 -0.905832 45 1 0 5.070946 -0.572349 2.336550 46 1 0 3.246868 -0.504078 -1.553972 47 1 0 7.249510 -0.043755 1.335989 48 1 0 5.444404 0.028161 -2.571908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429132 0.000000 3 F 8.747901 4.687472 0.000000 4 O 4.496120 4.261774 6.303946 0.000000 5 N 4.894390 3.413160 6.055844 2.985248 0.000000 6 N 2.573581 5.384044 8.718176 3.125126 4.946959 7 N 5.802474 4.555084 6.339151 2.861203 1.360966 8 N 6.980471 4.547080 5.837924 4.801973 2.196825 9 N 9.350050 12.933838 15.819632 9.618074 11.442637 10 C 3.768108 2.880611 5.669148 1.411874 2.464589 11 C 2.838180 3.127130 6.375968 2.386569 3.822923 12 C 3.498714 2.908439 6.374376 2.405764 1.448607 13 C 4.962874 2.371951 4.139679 2.421640 2.835647 14 C 3.990705 4.122552 6.370692 2.816657 5.004170 15 C 1.756090 4.178639 7.839868 2.980821 4.315129 16 C 5.209214 1.357399 3.592457 3.735711 3.310132 17 C 6.201031 3.617988 3.614815 2.755254 3.624434 18 C 2.543388 6.292661 9.969215 4.343091 5.733457 19 C 6.531586 2.340596 2.347311 4.869632 4.338973 20 C 7.364660 4.114781 2.357751 4.143442 4.586105 21 C 5.757844 3.422782 5.736263 4.210515 1.345958 22 C 1.710734 6.015160 10.139322 5.029335 5.798360 23 C 7.479214 3.595372 1.343760 4.997719 4.861142 24 C 3.976137 7.680492 11.129677 5.174789 6.778476 25 C 6.927509 5.048571 6.174166 4.066907 2.089629 26 C 4.688797 8.737580 12.416532 6.491231 7.802352 27 C 4.985244 8.160329 11.105493 5.007248 7.055314 28 C 6.063697 10.027952 13.530675 7.447495 8.894954 29 C 6.297875 9.527546 12.332929 6.190499 8.244977 30 C 6.764437 10.392372 13.501323 7.325448 9.101521 31 C 8.183327 11.784982 14.763060 8.563192 10.372125 32 H 2.794972 2.389050 6.099133 3.302885 4.043873 33 H 3.167669 3.894400 7.419042 2.541827 2.078381 34 H 3.152712 2.315675 6.437683 3.353836 2.058479 35 H 4.443150 4.965253 6.899143 2.516960 5.197284 36 H 4.848633 3.923086 5.430883 3.122738 5.126425 37 H 3.968806 4.659632 7.070712 3.839415 5.918617 38 H 5.095349 4.557977 6.330007 0.973958 2.529904 39 H 6.393638 4.494986 4.500600 2.338093 3.884568 40 H 6.953292 2.579161 2.611030 5.840485 5.014323 41 H 8.316924 5.198246 2.598971 4.766231 5.407017 42 H 5.629590 2.983573 5.766684 4.856291 2.130811 43 H 2.444400 6.818673 11.097311 6.057995 6.585544 44 H 7.880836 6.051176 6.602630 4.670970 3.130587 45 H 4.406164 8.668529 12.628460 6.926093 7.904839 46 H 4.927021 7.575550 10.204307 4.169228 6.513660 47 H 6.757431 10.865121 14.511647 8.456743 9.735948 48 H 7.127503 10.035154 12.476415 6.412467 8.662362 6 7 8 9 10 6 N 0.000000 7 N 5.286894 0.000000 8 N 7.127223 2.269568 0.000000 9 N 7.620021 11.156486 13.299719 0.000000 10 C 3.260318 2.981351 4.402436 10.470686 0.000000 11 C 2.489213 4.477607 5.835575 10.056503 1.558430 12 C 3.661950 2.431258 3.608250 10.607792 1.546048 13 C 4.680703 3.326931 4.134437 11.885016 1.529532 14 C 2.973365 5.406769 6.876504 10.037165 2.541760 15 C 1.301081 4.946056 6.489606 8.878200 2.539305 16 C 5.549406 4.134279 4.249065 12.993350 2.566718 17 C 5.483012 3.632594 4.472808 12.253976 2.548359 18 C 1.377809 6.121018 7.907464 6.863610 4.428454 19 C 6.872964 5.021177 4.693386 14.279241 3.858824 20 C 6.817737 4.604525 4.898052 13.596695 3.841404 21 C 6.178465 2.211281 1.325014 12.736433 3.513309 22 C 2.318634 6.444859 7.934045 7.765761 4.747042 23 C 7.394958 5.193917 4.982155 14.528851 4.325398 24 C 2.452401 6.943457 8.893707 5.399749 5.567566 25 C 6.598205 1.328033 1.355506 12.349957 4.068572 26 C 3.742410 8.010081 9.875660 4.835689 6.810850 27 C 2.836662 6.978569 9.100534 4.836192 5.717359 28 C 4.878702 8.954301 10.911411 3.515465 7.938191 29 C 4.221160 8.040679 10.212428 3.514638 7.018308 30 C 5.078614 8.975612 11.074148 2.592904 8.036940 31 C 6.468921 10.149157 12.278319 1.169392 9.362699 32 H 3.323929 4.945157 5.915090 10.937289 2.137596 33 H 3.113358 2.718490 4.223636 9.655513 2.161045 34 H 4.064269 3.308832 3.924177 11.197860 2.202795 35 H 2.748265 5.344016 7.079806 9.265940 2.814900 36 H 4.020949 5.499016 6.755062 11.008577 2.760172 37 H 3.178561 6.416513 7.837828 10.008707 3.494706 38 H 3.850468 2.038441 4.126587 9.901049 1.933438 39 H 5.240082 3.564028 4.840456 11.542771 2.715083 40 H 7.615203 5.830823 5.189942 15.125205 4.720273 41 H 7.548396 5.204385 5.525647 13.991574 4.713323 42 H 6.479859 3.238550 2.155800 13.286563 3.897895 43 H 3.361662 7.262866 8.653446 7.725326 5.754170 44 H 7.327056 2.102248 2.148241 12.612963 4.909537 45 H 4.100748 8.266751 9.965204 5.639082 7.045400 46 H 2.459630 6.368101 8.530295 5.655061 4.998365 47 H 5.844689 9.831859 11.722518 3.497175 8.891385 48 H 4.853141 8.314666 10.546924 3.495385 7.393457 11 12 13 14 15 11 C 0.000000 12 C 2.545591 0.000000 13 C 2.524987 2.527795 0.000000 14 C 1.524836 3.897338 3.047862 0.000000 15 C 1.501408 2.899428 3.862999 2.487187 0.000000 16 C 3.176551 3.077351 1.395039 3.824295 4.503059 17 C 3.559054 3.649948 1.396643 3.587292 4.893414 18 C 3.667539 4.464777 5.896602 4.264359 2.218610 19 C 4.455949 4.381269 2.452147 4.843740 5.841816 20 C 4.738577 4.807820 2.441013 4.648985 6.153325 21 C 4.798262 2.532232 3.407065 5.983413 5.408736 22 C 3.907706 4.482652 6.149308 4.791935 2.435497 23 C 5.076475 5.076307 2.795926 5.163511 6.527043 24 C 4.931641 5.641586 7.049763 5.291643 3.579839 25 C 5.597911 3.472368 4.016033 6.504376 6.180852 26 C 6.159688 6.694222 8.313073 6.605841 4.721985 27 C 5.224954 6.038707 7.127550 5.280978 4.130777 28 C 7.354907 7.870923 9.436971 7.665707 5.972174 29 C 6.588547 7.319570 8.406587 6.552971 5.515021 30 C 7.547858 8.154214 9.487244 7.650966 6.312544 31 C 8.919310 9.492187 10.792692 8.947007 7.718935 32 H 1.096003 2.802097 2.644253 2.151737 2.110383 33 H 2.852777 1.093777 3.456415 4.185298 2.642903 34 H 2.733008 1.090699 2.896539 4.204705 3.052240 35 H 2.161367 4.180458 3.502017 1.090956 2.747213 36 H 2.167828 4.229108 2.672786 1.092952 3.441138 37 H 2.163334 4.700786 4.000485 1.092153 2.728104 38 H 3.222070 2.433460 2.692455 3.767609 3.741954 39 H 3.739767 3.895665 2.131259 3.586890 4.906244 40 H 5.173879 5.057149 3.427940 5.632615 6.493806 41 H 5.618171 5.721136 3.426279 5.349002 7.004623 42 H 4.940237 2.866122 3.710375 6.203518 5.549450 43 H 4.943223 5.333248 7.142778 5.843774 3.496096 44 H 6.458000 4.455521 4.810599 7.234118 7.035492 45 H 6.337828 6.764597 8.538263 6.947389 4.843246 46 H 4.578959 5.533573 6.324442 4.471738 3.731462 47 H 8.292440 8.724611 10.401358 8.660813 6.866395 48 H 7.058349 7.827563 8.694219 6.852577 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.371219 0.000000 18 C 6.656827 6.784234 0.000000 19 C 1.384947 2.785639 8.014701 0.000000 20 C 2.757616 1.391067 8.124044 2.427262 0.000000 21 C 3.399234 4.133368 6.925074 4.113308 4.748355 22 C 6.649117 7.237998 1.376677 8.010135 8.517450 23 C 2.366394 2.385948 8.640255 1.387466 1.386643 24 C 7.941881 7.778173 1.463987 9.287330 9.145874 25 C 4.561176 4.132009 7.417935 5.151298 4.763318 26 C 9.126875 9.109329 2.503510 10.492351 10.478896 27 C 8.193223 7.617603 2.482101 9.479386 8.975830 28 C 10.338332 10.122352 3.772582 11.693063 11.500596 29 C 9.520718 8.797368 3.759098 10.789435 10.143238 30 C 10.524424 9.991145 4.270727 11.837398 11.356949 31 C 11.873514 11.216070 5.694227 13.171038 12.570094 32 H 2.772482 3.857596 4.307820 4.002847 4.831260 33 H 4.134581 4.467347 3.700071 5.458435 5.719831 34 H 2.955083 4.203023 4.723352 4.240943 5.206088 35 H 4.540085 3.773854 4.081136 5.555812 4.929779 36 H 3.352348 2.962448 5.332104 4.134518 3.808954 37 H 4.559371 4.593656 4.281296 5.522524 5.546859 38 H 3.973108 2.855250 4.935655 5.020540 4.167181 39 H 3.352580 1.084779 6.556758 3.870375 2.148784 40 H 2.153663 3.868349 8.680903 1.082763 3.412754 41 H 3.841204 2.165425 8.881646 3.402054 1.083684 42 H 3.306434 4.626917 7.160115 3.952162 5.128927 43 H 7.561958 8.269557 2.221329 8.914973 9.537813 44 H 5.441785 4.660741 8.152446 5.906730 5.175497 45 H 9.212313 9.464172 2.733681 10.587127 10.814393 46 H 7.463476 6.696725 2.673999 8.697732 8.034002 47 H 11.252172 11.134969 4.647907 12.618725 12.514797 48 H 9.890604 8.918403 4.628817 11.100117 10.223895 21 22 23 24 25 21 C 0.000000 22 C 6.827141 0.000000 23 C 4.716998 8.829653 0.000000 24 C 8.030097 2.532164 9.799492 0.000000 25 C 2.087461 7.663344 5.217979 8.247397 0.000000 26 C 8.997321 3.010640 11.081451 1.404479 9.276446 27 C 8.375863 3.777882 9.798691 1.404010 8.283245 28 C 10.122234 4.393363 12.198059 2.426317 10.207224 29 C 9.572179 4.954357 11.040282 2.426505 9.309848 30 C 10.392191 5.210533 12.188318 2.806845 10.230043 31 C 11.666288 6.609621 13.462102 4.230357 11.369840 32 H 4.768156 4.222137 4.862615 5.680542 5.926199 33 H 3.261986 3.775882 6.107672 4.773022 3.893178 34 H 2.650385 4.429471 5.193601 6.034680 4.134959 35 H 6.310441 4.897945 5.688301 4.861818 6.503264 36 H 5.951181 5.809869 4.298036 6.360044 6.446746 37 H 6.865726 4.714437 5.932750 5.289792 7.529473 38 H 3.742616 5.585457 5.064501 5.682025 3.229328 39 H 4.618874 7.200498 3.373761 7.383437 4.195186 40 H 4.578681 8.530215 2.162778 10.014855 5.859950 41 H 5.574486 9.382012 2.144756 9.805197 5.260834 42 H 1.081400 6.868151 4.816053 8.373735 3.148589 43 H 7.539666 1.080726 9.797691 2.938324 8.437856 44 H 3.131954 8.506270 5.761606 8.856620 1.080981 45 H 9.010875 2.703359 11.297046 2.164175 9.497450 46 H 7.849936 4.050612 8.918198 2.147899 7.671786 47 H 10.922108 5.050135 13.175171 3.409783 11.057665 48 H 10.004313 5.899745 11.219656 3.410297 9.550725 26 27 28 29 30 26 C 0.000000 27 C 2.414839 0.000000 28 C 1.383400 2.789122 0.000000 29 C 2.788716 1.384593 2.427749 0.000000 30 C 2.413495 2.413701 1.404824 1.403580 0.000000 31 C 3.714650 3.715499 2.451257 2.450937 1.423512 32 H 6.801584 6.138066 8.069092 7.516220 8.390411 33 H 5.755910 5.228181 6.901880 6.467000 7.219212 34 H 6.983130 6.625166 8.247070 7.945711 8.682420 35 H 6.238061 4.592283 7.165816 5.782571 6.978719 36 H 7.686942 6.281539 8.733509 7.520014 8.668436 37 H 6.517545 5.372610 7.580141 6.616816 7.631097 38 H 6.935297 5.488685 7.837918 6.586117 7.692567 39 H 8.743012 7.049297 9.650109 8.139329 9.388892 40 H 11.163561 10.309485 12.411021 11.645648 12.641120 41 H 11.165326 9.501209 12.113007 10.590985 11.859273 42 H 9.283412 8.860283 10.483551 10.109883 10.869545 43 H 2.894204 4.318206 4.227333 5.310634 5.281228 44 H 9.885526 8.761033 10.718205 9.686024 10.633362 45 H 1.085549 3.404354 2.130938 3.874216 3.391393 46 H 3.394099 1.084477 3.873527 2.146378 3.400006 47 H 2.146268 3.873902 1.084791 3.410121 2.159470 48 H 3.873659 2.147761 3.410154 1.084957 2.157979 31 32 33 34 35 31 C 0.000000 32 H 9.785782 0.000000 33 H 8.545436 3.313752 0.000000 34 H 10.058598 2.565466 1.776680 0.000000 35 H 8.212248 3.060598 4.283284 4.713413 0.000000 36 H 9.937929 2.496795 4.740406 4.515229 1.773350 37 H 8.921785 2.488556 4.911286 4.842605 1.770606 38 H 8.879606 4.030616 2.558925 3.493616 3.462075 39 H 10.547289 4.307200 4.500251 4.655313 3.448594 40 H 14.000183 4.537142 6.139521 4.711446 6.440240 41 H 13.009576 5.806255 6.568455 6.209168 5.480590 42 H 12.187630 4.672274 3.656680 2.544804 6.691775 43 H 6.608808 5.158966 4.582493 5.183269 5.963513 44 H 11.690749 6.868484 4.781154 5.186931 7.117409 45 H 4.580126 6.829962 5.837763 6.894646 6.737044 46 H 4.594418 5.573434 4.849723 6.208715 3.669654 47 H 2.673966 8.946586 7.731805 9.036756 8.206348 48 H 2.673198 8.047801 7.033798 8.544843 5.965452 36 37 38 39 40 36 H 0.000000 37 H 1.771167 0.000000 38 H 3.967729 4.803666 0.000000 39 H 3.111120 4.641658 2.383138 0.000000 40 H 4.949675 6.188144 5.997031 4.953057 0.000000 41 H 4.474004 6.240298 4.719776 2.500023 4.300025 42 H 6.159202 6.977220 4.552542 5.276229 4.180005 43 H 6.856899 5.697660 6.556991 8.251618 9.369490 44 H 7.139070 8.291501 3.751180 4.563369 6.643959 45 H 8.028738 6.806022 7.368133 9.209061 11.172291 46 H 5.408150 4.675071 4.699013 6.077132 9.576243 47 H 9.738312 8.533468 8.822643 10.688681 13.300086 48 H 7.737177 6.969441 6.769232 8.160391 12.010371 41 42 43 44 45 41 H 0.000000 42 H 6.044076 0.000000 43 H 10.421204 7.515255 0.000000 44 H 5.471069 4.164976 9.282639 0.000000 45 H 11.575301 9.184280 2.216154 10.180180 0.000000 46 H 8.510201 8.384112 4.799024 8.125709 4.297450 47 H 13.150004 11.242679 4.670965 11.573591 2.454929 48 H 10.566394 10.618712 6.335969 9.828643 4.959137 46 47 48 46 H 0.000000 47 H 4.958317 0.000000 48 H 2.479644 4.305257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936229 0.0605489 0.0594333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.0726357825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= -0.000065 -0.000035 0.000117 Rot= 1.000000 -0.000143 -0.000006 0.000031 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 3.77D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2631 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2708 1494. Error on total polarization charges = 0.00933 SCF Done: E(RM06L) = -1795.28829606 A.U. after 8 cycles NFock= 8 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 0.000011041 -0.000030115 0.000002960 2 9 -0.000002568 0.000008809 -0.000018221 3 9 -0.000053763 -0.000004683 -0.000022478 4 8 -0.000052315 -0.000014646 -0.000019394 5 7 -0.000072413 0.000029326 0.000072635 6 7 0.000005178 0.000012305 0.000012238 7 7 -0.000042105 0.000022226 -0.000009688 8 7 -0.000005943 0.000012003 0.000008746 9 7 0.000006057 -0.000017483 0.000031242 10 6 0.000014047 -0.000030319 -0.000007788 11 6 0.000006962 0.000031982 0.000049669 12 6 0.000019062 -0.000022010 -0.000049794 13 6 0.000023675 -0.000002042 -0.000018007 14 6 0.000007643 0.000025016 0.000013253 15 6 -0.000001326 0.000010098 -0.000060757 16 6 0.000046884 0.000008699 0.000030811 17 6 0.000028364 0.000016093 0.000044160 18 6 0.000040879 0.000009381 -0.000001436 19 6 -0.000062009 -0.000003427 -0.000049091 20 6 -0.000017670 0.000001625 -0.000011310 21 6 0.000061557 -0.000064130 -0.000030634 22 6 -0.000038325 -0.000002817 0.000000279 23 6 0.000077008 0.000008019 0.000052068 24 6 -0.000018906 -0.000008452 -0.000018589 25 6 0.000045999 -0.000002010 -0.000023191 26 6 -0.000022087 0.000004674 -0.000017536 27 6 -0.000011149 -0.000014720 0.000075494 28 6 -0.000004572 -0.000002236 -0.000039911 29 6 0.000029560 0.000006748 -0.000009622 30 6 0.000009141 -0.000017202 0.000058347 31 6 0.000004622 0.000046168 -0.000069637 32 1 0.000019027 -0.000013663 -0.000007133 33 1 0.000002285 0.000009057 0.000017937 34 1 -0.000026630 -0.000028806 0.000000732 35 1 -0.000009009 -0.000006052 -0.000001257 36 1 -0.000015997 0.000002753 -0.000017109 37 1 -0.000000524 -0.000012879 -0.000004909 38 1 0.000027275 0.000016241 0.000013859 39 1 -0.000007739 -0.000003306 -0.000012838 40 1 0.000010121 -0.000001254 -0.000002035 41 1 0.000003315 0.000006784 0.000006257 42 1 -0.000013152 0.000009969 0.000016822 43 1 -0.000000613 -0.000008288 -0.000002440 44 1 -0.000005026 0.000008651 0.000003330 45 1 -0.000006427 -0.000001117 0.000012923 46 1 -0.000013844 0.000002682 -0.000005392 47 1 -0.000000249 -0.000001466 -0.000005255 48 1 0.000004658 0.000003811 0.000011690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077008 RMS 0.000026523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062983 RMS 0.000016122 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= -4.82D-07 DEPred=-4.66D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.69D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00121 0.00357 0.00462 0.00634 0.00741 Eigenvalues --- 0.00980 0.01096 0.01285 0.01521 0.01551 Eigenvalues --- 0.01709 0.01741 0.01802 0.01919 0.02015 Eigenvalues --- 0.02036 0.02053 0.02117 0.02126 0.02145 Eigenvalues --- 0.02170 0.02172 0.02189 0.02191 0.02208 Eigenvalues --- 0.02213 0.02231 0.02241 0.02257 0.02261 Eigenvalues --- 0.02271 0.02353 0.02410 0.02456 0.02516 Eigenvalues --- 0.02756 0.02958 0.03928 0.04929 0.05131 Eigenvalues --- 0.05420 0.05633 0.05686 0.05705 0.05950 Eigenvalues --- 0.06775 0.07470 0.08626 0.09288 0.12979 Eigenvalues --- 0.14930 0.15945 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16015 0.16031 0.16162 0.16237 0.16967 Eigenvalues --- 0.17595 0.19037 0.19881 0.21960 0.22006 Eigenvalues --- 0.22508 0.22753 0.23087 0.23437 0.23864 Eigenvalues --- 0.24227 0.24527 0.24748 0.24902 0.25001 Eigenvalues --- 0.25007 0.25274 0.25564 0.26230 0.27157 Eigenvalues --- 0.27696 0.28408 0.29148 0.29842 0.30824 Eigenvalues --- 0.31071 0.32422 0.33134 0.33622 0.34247 Eigenvalues --- 0.34379 0.34522 0.34615 0.34912 0.35287 Eigenvalues --- 0.35340 0.35379 0.35403 0.35508 0.35594 Eigenvalues --- 0.35663 0.35848 0.35887 0.35992 0.36324 Eigenvalues --- 0.37100 0.39728 0.41420 0.42036 0.42238 Eigenvalues --- 0.42996 0.43217 0.44752 0.45073 0.46157 Eigenvalues --- 0.46722 0.46932 0.47051 0.47446 0.47625 Eigenvalues --- 0.48056 0.48210 0.48547 0.51107 0.52080 Eigenvalues --- 0.52923 0.53356 0.54690 0.56621 0.60992 Eigenvalues --- 0.63013 0.67382 1.22484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.47054142D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.47137 0.45517 -1.65896 0.67503 0.01526 RFO-DIIS coefs: 0.10932 0.00744 -0.07464 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00276156 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31853 0.00001 0.00036 -0.00020 0.00016 3.31869 R2 3.23282 -0.00002 -0.00018 0.00007 -0.00011 3.23271 R3 2.56511 -0.00002 0.00006 -0.00005 0.00001 2.56512 R4 2.53934 0.00006 -0.00006 0.00010 0.00004 2.53938 R5 2.66806 -0.00001 -0.00013 0.00007 -0.00006 2.66800 R6 1.84051 0.00001 -0.00000 0.00001 0.00001 1.84052 R7 2.57185 0.00003 -0.00003 0.00005 0.00002 2.57187 R8 2.73747 0.00003 -0.00004 0.00009 0.00005 2.73752 R9 2.54349 -0.00005 0.00016 -0.00015 0.00001 2.54350 R10 2.45869 -0.00000 0.00003 -0.00003 -0.00001 2.45868 R11 2.60368 0.00001 0.00013 -0.00007 0.00006 2.60374 R12 2.50962 -0.00004 -0.00003 -0.00002 -0.00005 2.50957 R13 2.50391 0.00003 0.00000 0.00001 0.00001 2.50393 R14 2.56154 0.00001 0.00008 -0.00004 0.00004 2.56158 R15 2.20983 -0.00001 0.00008 -0.00006 0.00002 2.20985 R16 2.94501 -0.00001 0.00023 -0.00019 0.00004 2.94504 R17 2.92161 -0.00003 -0.00003 0.00002 -0.00000 2.92160 R18 2.89040 -0.00005 -0.00009 0.00004 -0.00005 2.89035 R19 2.88152 -0.00001 -0.00003 0.00001 -0.00002 2.88150 R20 2.83725 -0.00002 -0.00003 -0.00003 -0.00006 2.83719 R21 2.07115 -0.00001 -0.00017 0.00011 -0.00006 2.07108 R22 2.06694 0.00001 -0.00000 0.00001 0.00001 2.06695 R23 2.06112 0.00002 -0.00004 0.00004 -0.00000 2.06112 R24 2.63624 -0.00001 -0.00008 0.00006 -0.00002 2.63622 R25 2.63927 -0.00003 0.00018 -0.00014 0.00004 2.63931 R26 2.06161 -0.00001 0.00006 -0.00006 0.00000 2.06161 R27 2.06538 0.00002 -0.00004 0.00006 0.00002 2.06540 R28 2.06387 0.00001 -0.00002 0.00004 0.00002 2.06389 R29 2.61717 0.00004 -0.00002 0.00007 0.00004 2.61722 R30 2.62874 0.00001 -0.00010 0.00008 -0.00002 2.62871 R31 2.04994 0.00000 -0.00001 0.00000 -0.00001 2.04992 R32 2.60154 0.00000 -0.00003 0.00002 -0.00001 2.60153 R33 2.76653 -0.00003 -0.00004 -0.00002 -0.00006 2.76647 R34 2.62193 -0.00004 0.00002 -0.00007 -0.00005 2.62188 R35 2.04613 -0.00001 0.00000 -0.00001 -0.00001 2.04612 R36 2.62037 -0.00000 0.00012 -0.00009 0.00003 2.62040 R37 2.04787 -0.00001 0.00002 -0.00003 -0.00000 2.04786 R38 2.04355 0.00001 -0.00007 0.00007 -0.00001 2.04354 R39 2.04228 -0.00000 -0.00002 0.00001 -0.00001 2.04227 R40 2.65408 -0.00002 0.00009 -0.00008 0.00001 2.65409 R41 2.65319 -0.00005 0.00007 -0.00011 -0.00004 2.65316 R42 2.04276 0.00001 -0.00004 0.00004 -0.00000 2.04275 R43 2.61425 0.00003 0.00004 -0.00000 0.00004 2.61429 R44 2.05139 0.00001 -0.00010 0.00009 -0.00000 2.05139 R45 2.61650 0.00003 -0.00003 0.00006 0.00003 2.61653 R46 2.04937 0.00001 -0.00001 0.00003 0.00002 2.04939 R47 2.65473 -0.00003 0.00006 -0.00008 -0.00001 2.65472 R48 2.04996 -0.00000 -0.00005 0.00003 -0.00002 2.04994 R49 2.65238 -0.00002 0.00008 -0.00006 0.00001 2.65239 R50 2.05027 -0.00001 -0.00004 0.00001 -0.00003 2.05024 R51 2.69005 0.00003 -0.00014 0.00014 0.00000 2.69005 A1 1.55768 0.00000 -0.00005 0.00002 -0.00003 1.55765 A2 1.86451 0.00002 0.00012 -0.00002 0.00011 1.86461 A3 2.09112 -0.00003 -0.00020 0.00009 -0.00011 2.09101 A4 1.91200 -0.00000 -0.00004 0.00000 -0.00004 1.91197 A5 2.26745 0.00003 0.00020 -0.00010 0.00010 2.26754 A6 1.95116 -0.00000 -0.00004 0.00003 -0.00001 1.95115 A7 1.77998 0.00002 -0.00001 0.00003 0.00002 1.78000 A8 1.78524 0.00001 -0.00010 0.00006 -0.00004 1.78520 A9 1.86441 -0.00002 -0.00013 0.00005 -0.00008 1.86433 A10 1.89823 0.00002 0.00008 0.00002 0.00010 1.89833 A11 1.93327 0.00000 0.00001 0.00004 0.00005 1.93333 A12 1.92272 0.00001 -0.00004 -0.00000 -0.00005 1.92267 A13 1.91470 0.00003 0.00008 -0.00003 0.00006 1.91476 A14 1.92943 -0.00005 -0.00001 -0.00007 -0.00008 1.92935 A15 1.93810 -0.00003 0.00002 -0.00008 -0.00006 1.93804 A16 1.95756 0.00000 -0.00003 0.00002 -0.00001 1.95755 A17 1.84937 0.00002 -0.00001 0.00011 0.00010 1.84948 A18 1.92934 0.00003 -0.00010 0.00018 0.00008 1.92942 A19 1.90730 -0.00001 0.00007 -0.00013 -0.00006 1.90723 A20 1.87898 -0.00001 0.00005 -0.00011 -0.00005 1.87892 A21 1.93260 -0.00000 -0.00007 0.00014 0.00006 1.93266 A22 1.90013 -0.00001 -0.00015 0.00006 -0.00009 1.90004 A23 1.87590 0.00001 0.00020 -0.00018 0.00002 1.87593 A24 1.89691 0.00002 -0.00021 0.00030 0.00008 1.89700 A25 1.95766 -0.00002 0.00025 -0.00033 -0.00009 1.95757 A26 1.89967 0.00000 -0.00001 0.00002 0.00001 1.89968 A27 2.14067 -0.00003 0.00001 -0.00001 0.00001 2.14068 A28 2.11283 0.00002 0.00004 0.00000 0.00004 2.11287 A29 2.02965 0.00001 -0.00005 0.00000 -0.00005 2.02960 A30 1.92571 0.00001 0.00016 -0.00007 0.00009 1.92580 A31 1.93260 -0.00000 0.00005 -0.00005 0.00000 1.93260 A32 1.92720 0.00000 -0.00013 0.00012 -0.00001 1.92719 A33 1.89517 -0.00001 -0.00001 -0.00004 -0.00005 1.89512 A34 1.89188 -0.00000 -0.00004 0.00003 -0.00001 1.89187 A35 1.89023 -0.00000 -0.00003 0.00000 -0.00003 1.89020 A36 1.98681 -0.00000 -0.00004 0.00002 -0.00002 1.98679 A37 2.11213 -0.00006 -0.00012 -0.00009 -0.00020 2.11193 A38 2.18424 0.00006 0.00015 0.00007 0.00022 2.18446 A39 2.07736 -0.00000 -0.00007 0.00005 -0.00002 2.07735 A40 2.04527 0.00001 -0.00005 0.00000 -0.00005 2.04522 A41 2.16048 -0.00000 0.00012 -0.00006 0.00006 2.16054 A42 2.13349 -0.00000 -0.00003 0.00003 -0.00001 2.13349 A43 2.05664 0.00002 0.00008 -0.00000 0.00007 2.05671 A44 2.09304 -0.00001 -0.00004 -0.00003 -0.00007 2.09297 A45 2.00109 -0.00001 -0.00001 -0.00002 -0.00003 2.00107 A46 2.08172 -0.00002 0.00008 -0.00009 -0.00000 2.08172 A47 2.20036 0.00002 -0.00008 0.00011 0.00003 2.20039 A48 2.04552 -0.00001 -0.00006 0.00002 -0.00004 2.04549 A49 2.11307 -0.00000 0.00003 -0.00005 -0.00001 2.11306 A50 2.12459 0.00001 0.00003 0.00002 0.00005 2.12464 A51 2.06648 0.00000 0.00004 -0.00001 0.00003 2.06651 A52 2.12226 -0.00000 -0.00000 0.00000 -0.00000 2.12225 A53 2.09445 -0.00000 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1.02296 D60 -3.13343 0.00000 0.00030 0.00011 0.00041 -3.13302 D61 1.05110 0.00001 0.00018 0.00024 0.00041 1.05151 D62 -1.04235 0.00001 0.00027 0.00019 0.00045 -1.04190 D63 1.77611 0.00002 0.00077 0.00044 0.00120 1.77731 D64 -1.36054 0.00002 0.00074 0.00054 0.00129 -1.35926 D65 -2.33379 0.00001 0.00069 0.00048 0.00118 -2.33261 D66 0.81274 0.00001 0.00067 0.00059 0.00126 0.81400 D67 -0.25167 0.00000 0.00076 0.00036 0.00112 -0.25056 D68 2.89486 0.00000 0.00073 0.00046 0.00120 2.89606 D69 0.00091 -0.00000 0.00032 -0.00031 0.00001 0.00092 D70 3.12927 -0.00001 0.00031 -0.00044 -0.00013 3.12914 D71 -3.13177 0.00001 0.00039 -0.00008 0.00030 -3.13146 D72 -0.00341 0.00000 0.00038 -0.00021 0.00016 -0.00325 D73 -3.13204 0.00001 -0.00017 0.00036 0.00020 -3.13185 D74 0.01564 0.00001 -0.00017 0.00038 0.00021 0.01585 D75 0.00079 -0.00000 -0.00023 0.00014 -0.00009 0.00070 D76 -3.13471 0.00000 -0.00024 0.00016 -0.00008 -3.13479 D77 3.13252 -0.00001 -0.00022 -0.00003 -0.00025 3.13226 D78 -0.00694 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3.13761 -0.00000 -0.00023 0.00011 -0.00011 3.13750 D97 3.13972 -0.00000 0.00022 -0.00014 0.00008 3.13979 D98 -0.00055 0.00000 0.00024 -0.00017 0.00008 -0.00048 D99 -0.00200 0.00000 0.00001 0.00004 0.00005 -0.00196 D100 3.14091 0.00000 0.00003 0.00001 0.00005 3.14096 D101 3.14053 -0.00000 -0.00022 -0.00007 -0.00029 3.14024 D102 -0.00041 -0.00000 -0.00068 -0.00002 -0.00069 -0.00111 D103 -0.00074 -0.00000 -0.00026 -0.00005 -0.00031 -0.00105 D104 3.14150 -0.00000 -0.00072 0.00000 -0.00071 3.14079 D105 -3.14016 0.00000 0.00020 0.00006 0.00026 -3.13990 D106 0.00177 0.00000 0.00011 0.00008 0.00019 0.00197 D107 0.00112 0.00000 0.00024 0.00004 0.00027 0.00140 D108 -3.14013 0.00000 0.00015 0.00006 0.00021 -3.13992 D109 -0.00018 0.00000 0.00010 0.00005 0.00015 -0.00003 D110 -3.14117 0.00000 -0.00010 0.00003 -0.00006 -3.14123 D111 3.14078 0.00000 0.00055 -0.00001 0.00055 3.14132 D112 -0.00021 0.00000 0.00036 -0.00002 0.00033 0.00012 D113 -0.00058 -0.00000 -0.00005 -0.00002 -0.00007 -0.00065 D114 3.14105 -0.00000 -0.00008 -0.00001 -0.00008 3.14096 D115 3.14067 -0.00000 0.00003 -0.00004 -0.00001 3.14066 D116 -0.00089 -0.00000 0.00001 -0.00003 -0.00002 -0.00091 D117 0.00073 -0.00000 0.00008 -0.00003 0.00006 0.00079 D118 -3.14059 -0.00000 0.00001 -0.00006 -0.00004 -3.14064 D119 -3.14146 0.00000 0.00028 -0.00001 0.00027 -3.14119 D120 0.00040 -0.00000 0.00021 -0.00004 0.00017 0.00056 D121 -0.00036 0.00000 -0.00011 0.00001 -0.00009 -0.00045 D122 3.14097 0.00000 -0.00003 0.00004 0.00001 3.14098 D123 3.14120 -0.00000 -0.00009 0.00000 -0.00008 3.14112 D124 -0.00066 0.00000 -0.00001 0.00003 0.00002 -0.00064 Item Value Threshold Converged? Maximum Force 0.000063 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.018168 0.000006 NO RMS Displacement 0.002762 0.000004 NO Predicted change in Energy=-2.537934D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759740 -1.450159 2.592417 2 9 0 -3.562611 -1.037350 1.721634 3 9 0 -6.946552 -0.997774 -1.521800 4 8 0 -0.807653 0.398098 -1.195884 5 7 0 -2.256713 1.997700 0.866558 6 7 0 1.600680 -1.024125 0.197647 7 7 0 -2.033553 2.791005 -0.216550 8 7 0 -3.940466 3.408668 0.847947 9 7 0 8.793352 0.584729 -1.736930 10 6 0 -1.523514 -0.144658 -0.106729 11 6 0 -0.842154 -1.500067 0.250182 12 6 0 -1.426444 0.831488 1.088249 13 6 0 -2.985678 -0.386253 -0.485015 14 6 0 -0.757599 -2.408729 -0.971405 15 6 0 0.516714 -1.307781 0.858978 16 6 0 -3.939607 -0.819908 0.435890 17 6 0 -3.438234 -0.168496 -1.788260 18 6 0 2.689581 -0.894146 1.031824 19 6 0 -5.271849 -1.032378 0.122631 20 6 0 -4.764534 -0.369345 -2.156527 21 6 0 -3.399733 2.371735 1.470892 22 6 0 2.416507 -1.088564 2.367060 23 6 0 -5.659889 -0.799254 -1.188881 24 6 0 3.998001 -0.576980 0.456840 25 6 0 -3.072594 3.616861 -0.172305 26 6 0 5.140312 -0.437511 1.261977 27 6 0 4.128769 -0.405836 -0.930530 28 6 0 6.371463 -0.139150 0.706009 29 6 0 5.355633 -0.107447 -1.498776 30 6 0 6.490191 0.028522 -0.683702 31 6 0 7.754692 0.334462 -1.261482 32 1 0 -1.481832 -1.969144 1.006443 33 1 0 -0.386381 1.152891 1.194687 34 1 0 -1.750388 0.371468 2.022627 35 1 0 -0.116916 -1.961715 -1.732910 36 1 0 -1.748935 -2.571366 -1.401951 37 1 0 -0.339843 -3.379531 -0.696011 38 1 0 -1.066325 1.334543 -1.264878 39 1 0 -2.715953 0.162984 -2.526610 40 1 0 -5.976599 -1.364447 0.874579 41 1 0 -5.104186 -0.198199 -3.171274 42 1 0 -3.781341 1.870184 2.349663 43 1 0 3.090131 -1.049081 3.211234 44 1 0 -3.195632 4.401753 -0.905327 45 1 0 5.068353 -0.563672 2.337764 46 1 0 3.248349 -0.511301 -1.554913 47 1 0 7.246968 -0.034141 1.337843 48 1 0 5.445875 0.022234 -2.572153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428475 0.000000 3 F 8.747478 4.687482 0.000000 4 O 4.497110 4.261715 6.304027 0.000000 5 N 4.895438 3.412925 6.055717 2.985325 0.000000 6 N 2.573637 5.383520 8.718507 3.124855 4.945539 7 N 5.803469 4.555313 6.340038 2.861455 1.360976 8 N 6.981641 4.546777 5.836864 4.801592 2.196861 9 N 9.350024 12.933006 15.820720 9.618049 11.440218 10 C 3.768683 2.880577 5.669177 1.411843 2.464664 11 C 2.838067 3.127325 6.376197 2.386488 3.822992 12 C 3.499691 2.908082 6.374178 2.405825 1.448635 13 C 4.962927 2.371935 4.139734 2.421639 2.835731 14 C 3.990238 4.123254 6.371567 2.816234 5.004205 15 C 1.756173 4.178301 7.839933 2.981011 4.314876 16 C 5.208809 1.357404 3.592479 3.735687 3.310064 17 C 6.201288 3.617973 3.614830 2.755339 3.624424 18 C 2.543401 6.291760 9.969292 4.343181 5.732007 19 C 6.531038 2.340583 2.347335 4.869681 4.338876 20 C 7.364661 4.114727 2.357754 4.143515 4.585969 21 C 5.758985 3.422173 5.734956 4.210203 1.345963 22 C 1.710677 6.014072 10.138953 5.029905 5.797890 23 C 7.478873 3.595325 1.343780 4.997789 4.861007 24 C 3.976112 7.679485 11.129929 5.174609 6.776303 25 C 6.928575 5.048643 6.174426 4.066706 2.089636 26 C 4.688810 8.735672 12.415941 6.489809 7.797602 27 C 4.985190 8.160276 11.106877 5.008491 7.055557 28 C 6.063721 10.026170 13.530333 7.446176 8.890294 29 C 6.297854 9.527373 12.334382 6.191399 8.244650 30 C 6.764430 10.391369 13.501916 7.325124 9.098862 31 C 8.183322 11.783980 14.763780 8.562832 10.369336 32 H 2.794514 2.389430 6.099077 3.302817 4.044238 33 H 3.169087 3.894004 7.418929 2.542049 2.078344 34 H 3.153368 2.315063 6.437228 3.353844 2.058517 35 H 4.442822 4.965998 6.900556 2.516791 5.197396 36 H 4.848251 3.924208 5.431922 3.121890 5.126435 37 H 3.968037 4.660155 7.071301 3.839167 5.918667 38 H 5.095861 4.558132 6.331096 0.973961 2.529786 39 H 6.394303 4.495020 4.500552 2.338315 3.884671 40 H 6.952451 2.579115 2.611109 5.840495 5.014145 41 H 8.317041 5.198190 2.598923 4.766333 5.406862 42 H 5.630722 2.982620 5.764717 4.856003 2.130811 43 H 2.444283 6.817479 11.096812 6.058856 6.585523 44 H 7.881882 6.051400 6.603357 4.670773 3.130593 45 H 4.406229 8.665883 12.627059 6.923808 7.898207 46 H 4.926964 7.576388 10.206555 4.172177 6.516465 47 H 6.757454 10.862814 14.510760 8.454793 9.729874 48 H 7.127453 10.035544 12.478618 6.414203 8.663547 6 7 8 9 10 6 N 0.000000 7 N 5.285303 0.000000 8 N 7.125787 2.269577 0.000000 9 N 7.620074 11.153523 13.296855 0.000000 10 C 3.259861 2.981664 4.402180 10.470305 0.000000 11 C 2.489321 4.477786 5.835454 10.056738 1.558450 12 C 3.660595 2.431211 3.608310 10.605978 1.546046 13 C 4.680555 3.327699 4.133984 11.885103 1.529507 14 C 2.974103 5.406949 6.876248 10.038301 2.541713 15 C 1.301077 4.945772 6.489334 8.878236 2.539286 16 C 5.549166 4.134902 4.248605 12.993168 2.566691 17 C 5.483300 3.633462 4.471904 12.254864 2.548385 18 C 1.377842 6.119376 7.906044 6.863607 4.428115 19 C 6.872944 5.021938 4.692713 14.279457 3.858843 20 C 6.818125 4.605386 4.896870 13.597890 3.841402 21 C 6.177148 2.211265 1.325021 12.734003 3.513021 22 C 2.318637 6.444310 7.933720 7.765745 4.747037 23 C 7.395194 5.194777 4.981133 14.529692 4.325407 24 C 2.452400 6.940923 8.891434 5.399777 5.567013 25 C 6.596598 1.328007 1.355530 12.346763 4.068535 26 C 3.742447 8.004605 9.870413 4.835610 6.809236 27 C 2.836600 6.978808 9.100877 4.836304 5.717968 28 C 4.878728 8.948811 10.906101 3.515324 7.936702 29 C 4.221116 8.040224 10.212132 3.514788 7.018679 30 C 5.078598 8.972388 11.071130 2.592915 8.036315 31 C 6.468901 10.145749 12.275062 1.169402 9.362057 32 H 3.324018 4.945617 5.915307 10.937449 2.137671 33 H 3.111576 2.718121 4.223775 9.653222 2.161108 34 H 4.062991 3.308815 3.924397 11.195991 2.202729 35 H 2.748865 5.344267 7.079645 9.266999 2.815080 36 H 4.021516 5.499201 6.754677 11.009676 2.759950 37 H 3.179966 6.416701 7.837597 10.010700 3.494672 38 H 3.849054 2.038578 4.126343 9.899409 1.933486 39 H 5.240623 3.564904 4.839580 11.544071 2.715212 40 H 7.615065 5.831462 5.189332 15.125169 4.720256 41 H 7.548974 5.205240 5.524299 13.993280 4.713334 42 H 6.478762 3.238538 2.155784 13.284410 3.897593 43 H 3.361665 7.262788 8.653666 7.725309 5.754353 44 H 7.325389 2.102225 2.148247 12.609401 4.909541 45 H 4.100838 8.259265 9.957804 5.638934 7.042999 46 H 2.459526 6.371415 8.533402 5.655217 5.000234 47 H 5.844714 9.824747 11.715443 3.496932 8.889340 48 H 4.853059 8.316057 10.548384 3.495655 7.394495 11 12 13 14 15 11 C 0.000000 12 C 2.545565 0.000000 13 C 2.525033 2.527699 0.000000 14 C 1.524825 3.897247 3.048167 0.000000 15 C 1.501376 2.899121 3.862937 2.487220 0.000000 16 C 3.176683 3.077120 1.395028 3.824919 4.502868 17 C 3.559207 3.649872 1.396665 3.587715 4.893613 18 C 3.667595 4.463481 5.896382 4.264966 2.218630 19 C 4.456142 4.381045 2.452201 4.844555 5.841705 20 C 4.738760 4.807641 2.441018 4.649638 6.153496 21 C 4.798144 2.532320 3.406392 5.983186 5.408496 22 C 3.907606 4.482214 6.149080 4.791986 2.435484 23 C 5.076673 5.076091 2.795962 5.164316 6.527078 24 C 4.931724 5.639775 7.049485 5.292534 3.579825 25 C 5.597883 3.472334 4.016249 6.504267 6.180515 26 C 6.159761 6.690503 8.311819 6.607500 4.722017 27 C 5.225084 6.038777 7.128410 5.281083 4.130712 28 C 7.355009 7.867376 9.435873 7.667349 5.972201 29 C 6.588688 7.319213 8.407314 6.553291 5.514975 30 C 7.547980 8.152158 9.487023 7.652021 6.312527 31 C 8.919439 9.490075 10.792492 8.948091 7.718914 32 H 1.095971 2.802374 2.644153 2.151658 2.110292 33 H 2.852718 1.093782 3.456401 4.185080 2.642572 34 H 2.732964 1.090697 2.896265 4.204682 3.051837 35 H 2.161422 4.180405 3.502730 1.090956 2.747181 36 H 2.167828 4.229009 2.673019 1.092963 3.441165 37 H 2.163327 4.700741 4.000585 1.092162 2.728338 38 H 3.221905 2.433096 2.693184 3.767429 3.741477 39 H 3.739977 3.895759 2.131320 3.587132 4.906678 40 H 5.174049 5.056846 3.427968 5.633484 6.493579 41 H 5.618375 5.720977 3.426285 5.349643 7.004900 42 H 4.940165 2.866286 3.709445 6.203354 5.549313 43 H 4.943084 5.333203 7.142622 5.843640 3.496070 44 H 6.457982 4.455464 4.811002 7.234019 7.035131 45 H 6.337897 6.759450 8.536216 6.949572 4.843338 46 H 4.579109 5.535619 6.326406 4.470831 3.731364 47 H 8.292517 8.720074 10.399704 8.662816 6.866425 48 H 7.058490 7.828295 8.695637 6.852376 6.151279 16 17 18 19 20 16 C 0.000000 17 C 2.371192 0.000000 18 C 6.656334 6.784508 0.000000 19 C 1.384971 2.785667 8.014369 0.000000 20 C 2.757560 1.391055 8.124335 2.427250 0.000000 21 C 3.398423 4.132351 6.923763 4.112252 4.747038 22 C 6.648443 7.238177 1.376671 8.009460 8.517481 23 C 2.366364 2.385972 8.640265 1.387438 1.386658 24 C 7.941352 7.778491 1.463955 9.287045 9.146301 25 C 4.561417 4.132061 7.416317 5.151614 4.763364 26 C 9.125436 9.108664 2.503512 10.491191 10.478397 27 C 8.193732 7.619157 2.482044 9.480154 8.977485 28 C 10.337048 10.121877 3.772590 11.692088 11.500328 29 C 9.521136 8.798842 3.759078 10.790173 10.144901 30 C 10.523973 9.991620 4.270712 11.837283 11.357656 31 C 11.873090 11.216597 5.694214 13.170983 12.570898 32 H 2.772532 3.857487 4.307778 4.002859 4.831135 33 H 4.134383 4.467420 3.698436 5.458251 5.719796 34 H 2.954622 4.202766 4.721948 4.240455 5.205690 35 H 4.540967 3.774897 4.081651 5.556981 4.931070 36 H 3.353254 2.962558 5.332612 4.135670 3.809478 37 H 4.559734 4.593885 4.282517 5.523042 5.547271 38 H 3.973665 2.856397 4.934442 5.021347 4.168336 39 H 3.352583 1.084772 6.557421 3.870397 2.148726 40 H 2.153673 3.868372 8.680356 1.082759 3.412760 41 H 3.841145 2.165412 8.882183 3.402026 1.083682 42 H 3.305173 4.625618 7.158984 3.950462 5.127173 43 H 7.561235 8.269819 2.221323 8.914172 9.537854 44 H 5.442252 4.661073 8.150756 5.907381 5.175938 45 H 9.210111 9.462677 2.733725 10.585192 10.813052 46 H 7.464934 6.699429 2.673948 8.699394 8.036690 47 H 11.250352 11.133917 4.647907 12.617211 12.513959 48 H 9.891653 8.920664 4.628775 11.101517 10.226365 21 22 23 24 25 21 C 0.000000 22 C 6.826818 0.000000 23 C 4.715705 8.829304 0.000000 24 C 8.028056 2.532149 9.799625 0.000000 25 C 2.087451 7.662874 5.218198 8.244843 0.000000 26 C 8.992657 3.010679 11.080700 1.404483 9.270756 27 C 8.376160 3.777838 9.799967 1.403990 8.283515 28 C 10.117601 4.393421 12.197532 2.426336 10.201435 29 C 9.571923 4.954365 11.041575 2.426533 9.309404 30 C 10.389586 5.210559 12.188719 2.806863 10.226659 31 C 11.663513 6.609654 13.462599 4.230376 11.366202 32 H 4.768363 4.221818 4.862535 5.680559 5.926501 33 H 3.262232 3.775548 6.107549 4.770710 3.893013 34 H 2.650626 4.428696 5.193128 6.032845 4.135036 35 H 6.310311 4.897997 5.689625 4.862616 6.503232 36 H 5.950850 5.809910 4.298993 6.360814 6.446569 37 H 6.865526 4.714700 5.933266 5.291525 7.529388 38 H 3.742324 5.585029 5.065540 5.680284 3.229211 39 H 4.618025 7.201148 3.373749 7.384151 4.195141 40 H 4.577651 8.529235 2.162779 10.014352 5.860259 41 H 5.573099 9.382256 2.144751 9.805941 5.260785 42 H 1.081397 6.867883 4.814160 8.371950 3.148575 43 H 7.539834 1.080721 9.797259 2.938332 8.437922 44 H 3.131939 8.505775 5.762243 8.853905 1.080979 45 H 9.004253 2.703453 11.295482 2.164187 9.489590 46 H 7.852667 4.050563 8.920404 2.147892 7.675131 47 H 10.915960 5.050193 13.174092 3.409784 11.050055 48 H 10.005555 5.899725 11.221688 3.410307 9.552221 26 27 28 29 30 26 C 0.000000 27 C 2.414811 0.000000 28 C 1.383421 2.789097 0.000000 29 C 2.788738 1.384607 2.427755 0.000000 30 C 2.413509 2.413691 1.404816 1.403586 0.000000 31 C 3.714669 3.715493 2.451255 2.450933 1.423514 32 H 6.801764 6.137967 8.069287 7.516181 8.390495 33 H 5.751369 5.228074 6.897582 6.466369 7.216633 34 H 6.979598 6.624940 8.243706 7.945136 8.680378 35 H 6.239471 4.592430 7.167227 5.782900 6.979666 36 H 7.688406 6.281652 8.734989 7.520317 8.669400 37 H 6.520835 5.372741 7.583360 6.617357 7.633108 38 H 6.931632 5.489053 7.834339 6.586015 7.690539 39 H 8.742705 7.051329 9.649987 8.141258 9.389753 40 H 11.162213 10.309986 12.409851 11.646130 12.640785 41 H 11.165157 9.503236 12.113106 10.593078 11.860395 42 H 9.279247 8.860574 10.479430 10.109689 10.867262 43 H 2.894281 4.318188 4.227442 5.310684 5.281303 44 H 9.879456 8.761301 10.711934 9.685515 10.629649 45 H 1.085547 3.404332 2.130947 3.874236 3.391396 46 H 3.394089 1.084488 3.873514 2.146368 3.399993 47 H 2.146267 3.873866 1.084781 3.410121 2.159463 48 H 3.873666 2.147775 3.410148 1.084942 2.157981 31 32 33 34 35 31 C 0.000000 32 H 9.785881 0.000000 33 H 8.542813 3.313993 0.000000 34 H 10.056505 2.565778 1.776688 0.000000 35 H 8.213214 3.060573 4.283014 4.713389 0.000000 36 H 9.938938 2.496874 4.740166 4.515309 1.773328 37 H 8.923844 2.488309 4.911186 4.842584 1.770609 38 H 8.877529 4.030619 2.558277 3.493300 3.462044 39 H 10.548192 4.307144 4.500541 4.655249 3.449536 40 H 13.999907 4.537177 6.139218 4.710868 6.441398 41 H 13.010833 5.806119 6.568466 6.208792 5.481947 42 H 12.185190 4.672517 3.657080 2.545166 6.691701 43 H 6.608896 5.158533 4.582715 5.182795 5.963439 44 H 11.686715 6.868792 4.780905 5.186988 7.117381 45 H 4.580134 6.830278 5.831582 6.889778 6.738837 46 H 4.594404 5.573192 4.851917 6.210108 3.668841 47 H 2.673974 8.946844 7.726420 9.032490 8.208036 48 H 2.673197 8.047674 7.034393 8.545184 5.965319 36 37 38 39 40 36 H 0.000000 37 H 1.771164 0.000000 38 H 3.967477 4.803528 0.000000 39 H 3.110731 4.641810 2.384490 0.000000 40 H 4.950999 6.188726 5.997717 4.953074 0.000000 41 H 4.474386 6.240734 4.721013 2.499940 4.300019 42 H 6.158949 6.977073 4.552266 5.275190 4.178261 43 H 6.856777 5.697568 6.556933 8.252428 9.368298 44 H 7.138905 8.291425 3.751133 4.563531 6.644614 45 H 8.030674 6.810392 7.363188 9.207909 11.170189 46 H 5.407412 4.673283 4.701880 6.080440 9.577575 47 H 9.740136 8.537441 8.818066 10.687967 13.298385 48 H 7.737016 6.968962 6.770515 8.163168 12.011484 41 42 43 44 45 41 H 0.000000 42 H 6.042258 0.000000 43 H 10.421480 7.515420 0.000000 44 H 5.471440 4.164956 9.282698 0.000000 45 H 11.574266 9.178284 2.216289 10.171851 0.000000 46 H 8.513254 8.386521 4.798999 8.129266 4.297452 47 H 13.149527 11.237163 4.671081 11.565330 2.454915 48 H 10.569357 10.619826 6.335993 9.830267 4.959142 46 47 48 46 H 0.000000 47 H 4.958293 0.000000 48 H 2.479628 4.305250 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936400 0.0605600 0.0594355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.1123266700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= 0.000038 -0.000137 0.000145 Rot= 1.000000 -0.000134 -0.000006 0.000011 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3237 562. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2267 2152. Error on total polarization charges = 0.00933 SCF Done: E(RM06L) = -1795.28829643 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000017069 -0.000012752 -0.000023395 2 9 -0.000002633 -0.000009161 -0.000018214 3 9 -0.000039973 -0.000001493 -0.000013660 4 8 -0.000048077 0.000014919 -0.000026809 5 7 -0.000059407 0.000029603 0.000061465 6 7 0.000002980 0.000014929 0.000023899 7 7 -0.000036425 -0.000004556 -0.000029258 8 7 0.000016894 -0.000000852 0.000002917 9 7 -0.000026886 0.000019864 0.000030303 10 6 0.000026242 -0.000033401 0.000016275 11 6 0.000003962 0.000041354 0.000020036 12 6 0.000018522 -0.000002480 -0.000027403 13 6 0.000004769 0.000009910 -0.000044140 14 6 0.000008596 0.000005534 0.000002917 15 6 0.000017464 -0.000006359 -0.000020748 16 6 0.000031428 0.000005080 0.000042115 17 6 0.000034121 0.000008203 0.000051971 18 6 0.000008298 0.000009585 -0.000008094 19 6 -0.000039701 0.000002651 -0.000038624 20 6 -0.000029211 -0.000006143 -0.000006857 21 6 0.000059218 -0.000060175 -0.000015403 22 6 -0.000010796 -0.000012085 0.000009618 23 6 0.000064322 0.000008678 0.000021340 24 6 -0.000001024 -0.000002415 -0.000013281 25 6 0.000028816 0.000017174 -0.000012901 26 6 -0.000006673 0.000002218 -0.000026308 27 6 -0.000009364 -0.000012489 0.000037147 28 6 -0.000027662 -0.000000860 -0.000027954 29 6 0.000019139 0.000007766 0.000022082 30 6 -0.000004143 0.000017644 0.000032481 31 6 0.000054205 -0.000029891 -0.000056319 32 1 0.000001575 -0.000016406 0.000008083 33 1 0.000000192 0.000003834 0.000015306 34 1 -0.000019632 -0.000022405 0.000000036 35 1 -0.000008202 -0.000000598 0.000003600 36 1 -0.000013211 0.000003889 -0.000013310 37 1 -0.000001904 -0.000008985 -0.000006044 38 1 0.000011668 0.000004864 0.000005139 39 1 0.000004467 0.000003163 -0.000007221 40 1 0.000008195 -0.000002262 -0.000000944 41 1 0.000003541 0.000007003 0.000004527 42 1 -0.000020196 -0.000000067 0.000011758 43 1 0.000005409 -0.000006085 -0.000004767 44 1 -0.000004391 0.000010904 0.000002487 45 1 -0.000007029 -0.000005216 0.000015932 46 1 -0.000010506 0.000002166 -0.000000505 47 1 0.000005997 0.000000542 -0.000001887 48 1 0.000004097 0.000005660 0.000002611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064322 RMS 0.000022057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057984 RMS 0.000013057 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= -3.68D-07 DEPred=-2.54D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.09D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00081 0.00324 0.00461 0.00527 0.00727 Eigenvalues --- 0.00975 0.01099 0.01274 0.01506 0.01530 Eigenvalues --- 0.01711 0.01752 0.01802 0.01960 0.02031 Eigenvalues --- 0.02042 0.02116 0.02125 0.02141 0.02161 Eigenvalues --- 0.02171 0.02172 0.02191 0.02207 0.02213 Eigenvalues --- 0.02232 0.02241 0.02258 0.02259 0.02271 Eigenvalues --- 0.02351 0.02417 0.02458 0.02541 0.02741 Eigenvalues --- 0.02779 0.03484 0.03971 0.04918 0.05087 Eigenvalues --- 0.05421 0.05642 0.05680 0.05711 0.05894 Eigenvalues --- 0.07092 0.07489 0.08211 0.09297 0.12747 Eigenvalues --- 0.14898 0.15941 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16007 0.16011 Eigenvalues --- 0.16021 0.16060 0.16163 0.16261 0.17005 Eigenvalues --- 0.17292 0.19030 0.19288 0.21983 0.22264 Eigenvalues --- 0.22507 0.22880 0.23191 0.23420 0.23816 Eigenvalues --- 0.24255 0.24414 0.24663 0.24892 0.25001 Eigenvalues --- 0.25022 0.25147 0.25580 0.26032 0.27167 Eigenvalues --- 0.27696 0.28589 0.29079 0.29848 0.30943 Eigenvalues --- 0.31786 0.32339 0.33425 0.33649 0.34336 Eigenvalues --- 0.34389 0.34530 0.34633 0.34946 0.35332 Eigenvalues --- 0.35366 0.35402 0.35408 0.35512 0.35625 Eigenvalues --- 0.35675 0.35824 0.35906 0.36111 0.36462 Eigenvalues --- 0.36961 0.39618 0.41419 0.42041 0.42227 Eigenvalues --- 0.42978 0.43528 0.44875 0.45229 0.46157 Eigenvalues --- 0.46711 0.47013 0.47069 0.47515 0.47848 Eigenvalues --- 0.48192 0.48420 0.48802 0.50979 0.52016 Eigenvalues --- 0.52955 0.53280 0.55008 0.56278 0.60921 Eigenvalues --- 0.62624 0.67622 1.23542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.25086429D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.19625 0.41983 -0.02831 -1.05634 0.24367 RFO-DIIS coefs: 0.11278 0.11212 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00275253 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000448 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 3.31869 -0.00002 0.00040 -0.00022 0.00017 3.31886 R2 3.23271 0.00000 -0.00021 0.00010 -0.00011 3.23260 R3 2.56512 -0.00001 0.00005 -0.00004 0.00001 2.56513 R4 2.53938 0.00004 -0.00004 0.00007 0.00004 2.53941 R5 2.66800 0.00001 -0.00016 0.00009 -0.00007 2.66793 R6 1.84052 -0.00000 0.00000 0.00000 0.00001 1.84052 R7 2.57187 0.00004 -0.00004 0.00006 0.00002 2.57189 R8 2.73752 0.00001 0.00001 0.00004 0.00004 2.73757 R9 2.54350 -0.00006 0.00015 -0.00014 0.00002 2.54352 R10 2.45868 -0.00001 0.00002 -0.00003 -0.00001 2.45867 R11 2.60374 -0.00001 0.00015 -0.00008 0.00007 2.60382 R12 2.50957 -0.00002 -0.00005 -0.00000 -0.00005 2.50952 R13 2.50393 0.00002 0.00000 0.00001 0.00001 2.50394 R14 2.56158 0.00000 0.00009 -0.00004 0.00005 2.56163 R15 2.20985 -0.00003 0.00008 -0.00006 0.00002 2.20987 R16 2.94504 -0.00002 0.00020 -0.00013 0.00006 2.94511 R17 2.92160 -0.00003 -0.00003 -0.00001 -0.00003 2.92157 R18 2.89035 -0.00004 -0.00011 0.00005 -0.00006 2.89029 R19 2.88150 0.00000 -0.00004 0.00002 -0.00002 2.88148 R20 2.83719 -0.00001 -0.00006 0.00000 -0.00006 2.83713 R21 2.07108 0.00001 -0.00018 0.00011 -0.00007 2.07101 R22 2.06695 0.00000 0.00000 0.00000 0.00000 2.06695 R23 2.06112 0.00001 -0.00004 0.00004 -0.00000 2.06112 R24 2.63622 0.00000 -0.00009 0.00006 -0.00002 2.63620 R25 2.63931 -0.00005 0.00018 -0.00013 0.00005 2.63936 R26 2.06161 -0.00001 0.00006 -0.00005 0.00001 2.06162 R27 2.06540 0.00002 -0.00002 0.00004 0.00002 2.06542 R28 2.06389 0.00001 -0.00001 0.00002 0.00001 2.06390 R29 2.61722 0.00002 0.00000 0.00004 0.00004 2.61725 R30 2.62871 0.00002 -0.00010 0.00007 -0.00003 2.62868 R31 2.04992 0.00001 -0.00002 0.00001 -0.00001 2.04991 R32 2.60153 0.00001 -0.00003 0.00002 -0.00001 2.60152 R33 2.76647 -0.00001 -0.00007 0.00001 -0.00006 2.76642 R34 2.62188 -0.00002 -0.00001 -0.00003 -0.00004 2.62183 R35 2.04612 -0.00000 -0.00000 -0.00001 -0.00001 2.04611 R36 2.62040 -0.00001 0.00012 -0.00008 0.00004 2.62044 R37 2.04786 -0.00001 0.00002 -0.00002 -0.00000 2.04786 R38 2.04354 0.00001 -0.00008 0.00006 -0.00001 2.04353 R39 2.04227 0.00000 -0.00003 0.00001 -0.00001 2.04225 R40 2.65409 -0.00002 0.00009 -0.00007 0.00002 2.65411 R41 2.65316 -0.00003 0.00004 -0.00006 -0.00002 2.65313 R42 2.04275 0.00001 -0.00004 0.00004 -0.00001 2.04275 R43 2.61429 0.00001 0.00006 -0.00003 0.00003 2.61432 R44 2.05139 0.00002 -0.00010 0.00008 -0.00001 2.05137 R45 2.61653 0.00002 -0.00001 0.00003 0.00002 2.61654 R46 2.04939 0.00001 -0.00000 0.00002 0.00002 2.04940 R47 2.65472 -0.00002 0.00005 -0.00005 -0.00000 2.65471 R48 2.04994 0.00000 -0.00006 0.00004 -0.00002 2.04992 R49 2.65239 -0.00002 0.00007 -0.00006 0.00002 2.65241 R50 2.05024 -0.00000 -0.00005 0.00003 -0.00003 2.05022 R51 2.69005 0.00003 -0.00013 0.00012 -0.00001 2.69004 A1 1.55765 0.00000 -0.00006 0.00003 -0.00003 1.55762 A2 1.86461 0.00001 0.00014 -0.00002 0.00012 1.86473 A3 2.09101 -0.00003 -0.00022 0.00007 -0.00015 2.09086 A4 1.91197 0.00001 -0.00005 0.00002 -0.00003 1.91194 A5 2.26754 0.00002 0.00024 -0.00012 0.00012 2.26767 A6 1.95115 0.00000 -0.00005 0.00004 -0.00001 1.95114 A7 1.78000 0.00001 -0.00002 0.00003 0.00001 1.78001 A8 1.78520 0.00003 -0.00016 0.00011 -0.00005 1.78516 A9 1.86433 0.00001 -0.00019 0.00014 -0.00006 1.86428 A10 1.89833 0.00001 0.00016 -0.00005 0.00011 1.89844 A11 1.93333 -0.00002 0.00004 -0.00004 -0.00001 1.93332 A12 1.92267 0.00000 -0.00006 0.00006 0.00000 1.92268 A13 1.91476 0.00001 0.00009 -0.00001 0.00008 1.91484 A14 1.92935 -0.00002 -0.00005 -0.00008 -0.00013 1.92922 A15 1.93804 -0.00002 -0.00003 -0.00005 -0.00008 1.93797 A16 1.95755 0.00000 -0.00003 0.00006 0.00002 1.95757 A17 1.84948 0.00001 0.00005 0.00006 0.00011 1.84959 A18 1.92942 0.00002 -0.00006 0.00013 0.00007 1.92949 A19 1.90723 -0.00001 0.00004 -0.00011 -0.00007 1.90716 A20 1.87892 -0.00001 0.00004 -0.00010 -0.00005 1.87887 A21 1.93266 -0.00003 0.00000 -0.00001 -0.00000 1.93266 A22 1.90004 -0.00000 -0.00016 0.00006 -0.00010 1.89993 A23 1.87593 0.00002 0.00016 -0.00009 0.00007 1.87599 A24 1.89700 0.00002 -0.00016 0.00022 0.00007 1.89707 A25 1.95757 -0.00001 0.00016 -0.00021 -0.00005 1.95752 A26 1.89968 -0.00000 -0.00001 0.00003 0.00002 1.89970 A27 2.14068 -0.00000 0.00002 -0.00000 0.00002 2.14070 A28 2.11287 -0.00001 0.00004 -0.00002 0.00002 2.11289 A29 2.02960 0.00001 -0.00007 0.00003 -0.00004 2.02956 A30 1.92580 -0.00000 0.00019 -0.00009 0.00010 1.92590 A31 1.93260 -0.00000 0.00004 -0.00004 -0.00000 1.93260 A32 1.92719 0.00001 -0.00012 0.00011 -0.00001 1.92718 A33 1.89512 -0.00000 -0.00003 -0.00002 -0.00005 1.89507 A34 1.89187 0.00000 -0.00004 0.00004 -0.00000 1.89187 A35 1.89020 -0.00000 -0.00004 0.00001 -0.00003 1.89017 A36 1.98679 0.00000 -0.00003 0.00001 -0.00001 1.98678 A37 2.11193 -0.00004 -0.00021 -0.00002 -0.00023 2.11171 A38 2.18446 0.00004 0.00023 0.00000 0.00024 2.18469 A39 2.07735 0.00001 -0.00006 0.00006 -0.00000 2.07734 A40 2.04522 0.00001 -0.00007 0.00002 -0.00005 2.04517 A41 2.16054 -0.00002 0.00013 -0.00008 0.00006 2.16060 A42 2.13349 -0.00000 -0.00003 0.00003 -0.00001 2.13348 A43 2.05671 0.00000 0.00011 -0.00003 0.00007 2.05678 A44 2.09297 -0.00000 -0.00007 0.00001 -0.00007 2.09291 A45 2.00107 -0.00000 -0.00001 -0.00001 -0.00002 2.00104 A46 2.08172 -0.00002 0.00006 -0.00005 0.00001 2.08173 A47 2.20039 0.00002 -0.00005 0.00006 0.00001 2.20041 A48 2.04549 -0.00000 -0.00007 0.00003 -0.00004 2.04545 A49 2.11306 -0.00001 0.00002 -0.00004 -0.00002 2.11303 A50 2.12464 0.00001 0.00005 0.00001 0.00006 2.12470 A51 2.06651 -0.00000 0.00005 -0.00003 0.00002 2.06653 A52 2.12225 -0.00000 -0.00000 0.00000 -0.00000 2.12225 A53 2.09442 0.00000 -0.00004 0.00002 -0.00002 2.09440 A54 1.93151 -0.00002 0.00009 -0.00006 0.00003 1.93155 A55 2.13608 0.00003 -0.00010 0.00011 0.00001 2.13610 A56 2.21554 -0.00001 -0.00000 -0.00005 -0.00005 2.21549 A57 1.92808 -0.00001 0.00016 -0.00008 0.00008 1.92816 A58 2.10422 0.00001 -0.00020 0.00012 -0.00009 2.10414 A59 2.25082 -0.00000 0.00004 -0.00004 -0.00000 2.25082 A60 2.06822 -0.00000 0.00008 -0.00003 0.00004 2.06826 A61 2.08422 -0.00000 -0.00006 0.00002 -0.00005 2.08418 A62 2.13075 0.00001 -0.00001 0.00002 0.00000 2.13075 A63 2.12149 0.00002 -0.00001 0.00003 0.00002 2.12151 A64 2.09182 -0.00001 -0.00001 0.00000 -0.00001 2.09181 A65 2.06988 -0.00001 0.00002 -0.00003 -0.00001 2.06987 A66 2.01584 -0.00003 0.00014 -0.00011 0.00003 2.01587 A67 2.11531 0.00002 -0.00010 0.00010 -0.00000 2.11531 A68 2.15200 0.00001 -0.00004 0.00002 -0.00003 2.15197 A69 2.11162 0.00000 -0.00002 0.00001 -0.00001 2.11162 A70 2.09746 -0.00001 0.00007 -0.00005 0.00002 2.09748 A71 2.07410 0.00000 -0.00005 0.00004 -0.00001 2.07409 A72 2.11104 0.00000 0.00008 -0.00003 0.00004 2.11108 A73 2.07311 -0.00001 0.00005 -0.00003 0.00001 2.07312 A74 2.09904 0.00000 -0.00012 0.00007 -0.00006 2.09898 A75 2.09268 0.00001 -0.00010 0.00009 -0.00001 2.09267 A76 2.10023 -0.00000 -0.00003 0.00001 -0.00002 2.10022 A77 2.09027 -0.00001 0.00013 -0.00010 0.00003 2.09030 A78 2.09300 0.00001 -0.00016 0.00011 -0.00005 2.09295 A79 2.10074 -0.00000 0.00005 -0.00003 0.00002 2.10076 A80 2.08944 -0.00001 0.00011 -0.00008 0.00003 2.08947 A81 2.08816 -0.00002 0.00018 -0.00015 0.00003 2.08819 A82 2.09699 0.00002 -0.00009 0.00008 -0.00001 2.09698 A83 2.09804 0.00000 -0.00009 0.00007 -0.00002 2.09802 A84 3.14225 -0.00003 -0.00045 0.00018 -0.00028 3.14197 A85 3.14276 -0.00004 0.00008 -0.00073 -0.00065 3.14211 D1 0.00800 -0.00000 0.00008 0.00003 0.00011 0.00811 D2 -3.12910 0.00000 0.00016 0.00008 0.00024 -3.12886 D3 -0.00663 0.00000 0.00000 -0.00003 -0.00002 -0.00666 D4 -3.13739 0.00000 0.00056 0.00005 0.00060 -3.13679 D5 -2.87884 0.00001 0.00195 -0.00042 0.00153 -2.87730 D6 -0.80398 0.00002 0.00187 -0.00030 0.00156 -0.80242 D7 1.31983 -0.00001 0.00193 -0.00047 0.00147 1.32130 D8 3.00367 0.00001 -0.00013 -0.00008 -0.00020 3.00347 D9 0.01596 0.00001 0.00000 0.00012 0.00012 0.01608 D10 -1.03720 0.00000 -0.00063 0.00018 -0.00045 -1.03765 D11 1.04732 0.00001 -0.00092 0.00049 -0.00044 1.04688 D12 3.10228 0.00002 -0.00094 0.00050 -0.00043 3.10185 D13 1.91494 -0.00001 -0.00083 -0.00004 -0.00088 1.91406 D14 -2.28373 0.00000 -0.00112 0.00027 -0.00086 -2.28459 D15 -0.22877 0.00001 -0.00114 0.00028 -0.00085 -0.22963 D16 -0.02277 -0.00001 -0.00003 -0.00011 -0.00014 -0.02292 D17 3.12849 -0.00001 0.00113 -0.00071 0.00042 3.12891 D18 -2.99008 -0.00001 0.00017 0.00009 0.00026 -2.98982 D19 0.16119 0.00000 0.00133 -0.00051 0.00082 0.16201 D20 -0.00691 0.00000 -0.00014 -0.00002 -0.00016 -0.00707 D21 3.12997 -0.00000 -0.00023 -0.00008 -0.00030 3.12967 D22 0.00164 0.00000 0.00014 0.00000 0.00015 0.00179 D23 3.13996 -0.00000 0.00015 -0.00019 -0.00004 3.13992 D24 -0.00463 -0.00001 0.00003 -0.00010 -0.00007 -0.00469 D25 3.12821 -0.00001 0.00008 -0.00011 -0.00003 3.12818 D26 0.01834 0.00001 0.00005 0.00005 0.00009 0.01844 D27 -3.13347 -0.00000 -0.00118 0.00068 -0.00050 -3.13397 D28 -0.00836 0.00000 -0.00005 0.00004 -0.00002 -0.00837 D29 -3.14099 -0.00000 -0.00010 0.00005 -0.00005 -3.14104 D30 -0.94825 0.00000 0.00041 -0.00014 0.00026 -0.94799 D31 1.22022 0.00001 0.00028 0.00003 0.00031 1.22053 D32 -3.01740 0.00001 0.00034 -0.00002 0.00033 -3.01708 D33 -3.00721 -0.00002 0.00035 -0.00019 0.00017 -3.00704 D34 -0.83874 -0.00000 0.00023 -0.00001 0.00022 -0.83852 D35 1.20683 -0.00001 0.00029 -0.00006 0.00023 1.20705 D36 1.14823 -0.00001 0.00039 -0.00012 0.00027 1.14850 D37 -2.96648 0.00001 0.00026 0.00006 0.00032 -2.96616 D38 -0.92091 0.00000 0.00032 0.00001 0.00033 -0.92058 D39 1.28361 -0.00002 -0.00014 -0.00029 -0.00043 1.28318 D40 -0.80273 -0.00002 0.00015 -0.00050 -0.00035 -0.80308 D41 -2.90401 -0.00002 0.00017 -0.00056 -0.00039 -2.90440 D42 -2.96170 -0.00000 -0.00031 -0.00012 -0.00044 -2.96214 D43 1.23514 0.00000 -0.00002 -0.00033 -0.00035 1.23479 D44 -0.86613 -0.00000 -0.00000 -0.00039 -0.00039 -0.86652 D45 -0.84263 0.00000 -0.00026 -0.00015 -0.00042 -0.84304 D46 -2.92897 0.00001 0.00003 -0.00036 -0.00033 -2.92930 D47 1.25294 0.00000 0.00005 -0.00042 -0.00037 1.25257 D48 -3.05276 0.00000 -0.00041 0.00012 -0.00029 -3.05305 D49 0.07919 0.00000 -0.00058 -0.00006 -0.00063 0.07856 D50 1.17648 -0.00001 -0.00026 -0.00002 -0.00027 1.17621 D51 -1.97475 -0.00001 -0.00042 -0.00019 -0.00061 -1.97536 D52 -0.94727 -0.00001 -0.00022 -0.00003 -0.00025 -0.94752 D53 2.18469 -0.00001 -0.00038 -0.00020 -0.00059 2.18410 D54 1.11620 -0.00000 0.00043 0.00007 0.00050 1.11670 D55 -0.98246 0.00000 0.00032 0.00018 0.00050 -0.98196 D56 -3.07587 0.00000 0.00042 0.00013 0.00055 -3.07531 D57 -1.06816 -0.00000 0.00054 -0.00006 0.00048 -1.06768 D58 3.11637 0.00000 0.00043 0.00005 0.00048 3.11685 D59 1.02296 -0.00000 0.00053 -0.00000 0.00053 1.02349 D60 -3.13302 0.00000 0.00049 0.00005 0.00055 -3.13247 D61 1.05151 0.00001 0.00039 0.00016 0.00055 1.05206 D62 -1.04190 0.00001 0.00049 0.00011 0.00060 -1.04130 D63 1.77731 0.00001 0.00134 0.00017 0.00151 1.77882 D64 -1.35926 0.00002 0.00143 0.00023 0.00166 -1.35760 D65 -2.33261 0.00001 0.00123 0.00024 0.00148 -2.33114 D66 0.81400 0.00001 0.00132 0.00030 0.00163 0.81563 D67 -0.25056 0.00000 0.00128 0.00012 0.00140 -0.24916 D68 2.89606 0.00001 0.00137 0.00018 0.00155 2.89760 D69 0.00092 -0.00001 0.00023 -0.00030 -0.00007 0.00085 D70 3.12914 -0.00001 0.00024 -0.00036 -0.00013 3.12901 D71 -3.13146 -0.00000 0.00038 -0.00013 0.00026 -3.13121 D72 -0.00325 -0.00000 0.00039 -0.00020 0.00020 -0.00305 D73 -3.13185 0.00001 -0.00006 0.00026 0.00020 -3.13165 D74 0.01585 0.00000 -0.00007 0.00028 0.00021 0.01606 D75 0.00070 0.00000 -0.00021 0.00009 -0.00012 0.00058 D76 -3.13479 0.00000 -0.00022 0.00011 -0.00011 -3.13490 D77 3.13226 0.00000 -0.00024 0.00005 -0.00019 3.13208 D78 -0.00709 0.00000 -0.00011 0.00001 -0.00010 -0.00720 D79 0.00382 -0.00000 -0.00025 0.00012 -0.00013 0.00369 D80 -3.13554 -0.00000 -0.00012 0.00007 -0.00005 -3.13558 D81 0.00107 -0.00000 -0.00009 0.00008 -0.00002 0.00105 D82 -3.14037 -0.00000 0.00014 -0.00011 0.00002 -3.14034 D83 3.13643 0.00000 -0.00008 0.00006 -0.00002 3.13641 D84 -0.00500 -0.00000 0.00015 -0.00013 0.00002 -0.00498 D85 0.00440 -0.00000 -0.00008 0.00002 -0.00006 0.00434 D86 3.13400 -0.00000 -0.00070 -0.00006 -0.00076 3.13324 D87 -3.13366 0.00000 -0.00009 0.00022 0.00014 -3.13352 D88 -0.00406 0.00000 -0.00070 0.00015 -0.00056 -0.00462 D89 -3.13831 -0.00000 -0.00458 -0.00001 -0.00458 3.14029 D90 0.00298 -0.00000 -0.00454 -0.00002 -0.00457 -0.00159 D91 -0.00040 -0.00001 -0.00457 -0.00022 -0.00479 -0.00519 D92 3.14089 -0.00001 -0.00454 -0.00024 -0.00478 3.13611 D93 3.14106 0.00000 -0.00010 0.00009 -0.00001 3.14105 D94 -0.00185 0.00000 -0.00009 0.00007 -0.00002 -0.00187 D95 -0.00278 0.00000 -0.00024 0.00014 -0.00010 -0.00288 D96 3.13750 0.00000 -0.00022 0.00012 -0.00010 3.13739 D97 3.13979 -0.00000 0.00027 -0.00019 0.00008 3.13987 D98 -0.00048 -0.00000 0.00025 -0.00016 0.00009 -0.00039 D99 -0.00196 0.00000 0.00004 0.00000 0.00004 -0.00192 D100 3.14096 0.00000 0.00002 0.00003 0.00005 3.14101 D101 3.14024 -0.00000 -0.00023 -0.00005 -0.00028 3.13996 D102 -0.00111 -0.00000 -0.00069 0.00000 -0.00069 -0.00179 D103 -0.00105 -0.00000 -0.00026 -0.00003 -0.00030 -0.00135 D104 3.14079 -0.00000 -0.00072 0.00002 -0.00070 3.14009 D105 -3.13990 0.00000 0.00021 0.00004 0.00025 -3.13965 D106 0.00197 0.00000 0.00012 0.00007 0.00019 0.00215 D107 0.00140 0.00000 0.00024 0.00002 0.00026 0.00166 D108 -3.13992 0.00000 0.00015 0.00005 0.00020 -3.13972 D109 -0.00003 -0.00000 0.00010 0.00001 0.00011 0.00008 D110 -3.14123 0.00000 -0.00009 0.00003 -0.00006 -3.14129 D111 3.14132 -0.00000 0.00055 -0.00004 0.00051 -3.14135 D112 0.00012 0.00000 0.00035 -0.00002 0.00034 0.00046 D113 -0.00065 0.00000 -0.00005 0.00001 -0.00004 -0.00070 D114 3.14096 -0.00000 -0.00007 -0.00002 -0.00009 3.14087 D115 3.14066 0.00000 0.00004 -0.00002 0.00002 3.14068 D116 -0.00091 -0.00000 0.00002 -0.00005 -0.00003 -0.00093 D117 0.00079 0.00000 0.00009 0.00002 0.00011 0.00090 D118 -3.14064 0.00000 0.00002 0.00003 0.00004 -3.14059 D119 -3.14119 0.00000 0.00028 0.00000 0.00028 -3.14091 D120 0.00056 0.00000 0.00021 0.00000 0.00021 0.00078 D121 -0.00045 -0.00000 -0.00011 -0.00003 -0.00015 -0.00060 D122 3.14098 -0.00000 -0.00004 -0.00004 -0.00008 3.14090 D123 3.14112 -0.00000 -0.00009 -0.00001 -0.00010 3.14102 D124 -0.00064 -0.00000 -0.00002 -0.00001 -0.00003 -0.00067 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.017484 0.000006 NO RMS Displacement 0.002753 0.000004 NO Predicted change in Energy=-2.223159D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759770 -1.454791 2.591322 2 9 0 -3.562081 -1.038035 1.721840 3 9 0 -6.947649 -0.995278 -1.519866 4 8 0 -0.807775 0.396795 -1.196563 5 7 0 -2.254992 1.997259 0.866253 6 7 0 1.600297 -1.024628 0.197073 7 7 0 -2.030803 2.790626 -0.216612 8 7 0 -3.937953 3.409222 0.846966 9 7 0 8.792573 0.588835 -1.735310 10 6 0 -1.523443 -0.145610 -0.107153 11 6 0 -0.842511 -1.501357 0.249434 12 6 0 -1.425571 0.830398 1.087850 13 6 0 -2.985859 -0.386424 -0.484834 14 6 0 -0.758582 -2.409782 -0.972360 15 6 0 0.516493 -1.309707 0.858050 16 6 0 -3.939569 -0.819935 0.436346 17 6 0 -3.439034 -0.167673 -1.787724 18 6 0 2.689212 -0.895424 1.031412 19 6 0 -5.272110 -1.031587 0.123713 20 6 0 -4.765638 -0.367586 -2.155349 21 6 0 -3.398186 2.371806 1.469958 22 6 0 2.416290 -1.092107 2.366342 23 6 0 -5.660709 -0.797581 -1.187451 24 6 0 3.997461 -0.576922 0.456853 25 6 0 -3.069346 3.617086 -0.172764 26 6 0 5.138713 -0.432811 1.262692 27 6 0 4.129170 -0.409154 -0.930828 28 6 0 6.369806 -0.133548 0.707037 29 6 0 5.355956 -0.109867 -1.498791 30 6 0 6.489492 0.030487 -0.683024 31 6 0 7.753929 0.337278 -1.260478 32 1 0 -1.482156 -1.970412 1.005678 33 1 0 -0.385294 1.151127 1.194246 34 1 0 -1.749771 0.370515 2.022206 35 1 0 -0.117502 -1.963176 -1.733774 36 1 0 -1.750025 -2.571524 -1.403025 37 1 0 -0.341665 -3.381002 -0.697144 38 1 0 -1.064895 1.333735 -1.264669 39 1 0 -2.717045 0.163825 -2.526343 40 1 0 -5.976602 -1.363621 0.875912 41 1 0 -5.105765 -0.195699 -3.169812 42 1 0 -3.780394 1.870582 2.348647 43 1 0 3.090043 -1.054252 3.210480 44 1 0 -3.191515 4.402188 -0.905700 45 1 0 5.065915 -0.555643 2.338801 46 1 0 3.249541 -0.518016 -1.555758 47 1 0 7.244458 -0.024889 1.339417 48 1 0 5.446921 0.017093 -2.572418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428102 0.000000 3 F 8.747419 4.687489 0.000000 4 O 4.498182 4.261692 6.304002 0.000000 5 N 4.897071 3.413726 6.055565 2.985152 0.000000 6 N 2.573705 5.382866 8.718722 3.124336 4.943972 7 N 5.804770 4.556430 6.340892 2.861211 1.360987 8 N 6.983553 4.548052 5.836076 4.800911 2.196900 9 N 9.349977 12.931978 15.821201 9.617370 11.436803 10 C 3.769455 2.880570 5.669189 1.411806 2.464664 11 C 2.837942 3.127093 6.376461 2.386439 3.823072 12 C 3.501177 2.908206 6.373901 2.405873 1.448657 13 C 4.963253 2.371927 4.139779 2.421578 2.835762 14 C 3.989641 4.123107 6.372216 2.815947 5.004173 15 C 1.756265 4.177883 7.840074 2.981152 4.314768 16 C 5.208719 1.357409 3.592500 3.735634 3.310469 17 C 6.201829 3.617970 3.614838 2.755290 3.623877 18 C 2.543415 6.290922 9.969357 4.343112 5.730624 19 C 6.530832 2.340566 2.347361 4.869670 4.339156 20 C 7.364988 4.114687 2.357755 4.143457 4.585403 21 C 5.760981 3.423058 5.733671 4.209659 1.345971 22 C 1.710618 6.013254 10.138803 5.030478 5.797872 23 C 7.478878 3.595280 1.343799 4.997759 4.860838 24 C 3.976085 7.678509 11.130044 5.174186 6.774008 25 C 6.930097 5.049996 6.174934 4.066097 2.089633 26 C 4.688800 8.733896 12.415279 6.488212 7.792899 27 C 4.985154 8.160115 11.107944 5.009350 7.055341 28 C 6.063722 10.024485 13.529830 7.444637 8.885541 29 C 6.297839 9.527085 12.335440 6.191900 8.243782 30 C 6.764400 10.390343 13.502194 7.324479 9.095847 31 C 8.183284 11.782945 14.764125 8.562149 10.366148 32 H 2.793988 2.389205 6.099252 3.302775 4.044642 33 H 3.170773 3.893939 7.418758 2.542336 2.078290 34 H 3.154906 2.314887 6.436583 3.353881 2.058585 35 H 4.442356 4.966114 6.901702 2.516850 5.197504 36 H 4.847780 3.924273 5.432633 3.121118 5.126246 37 H 3.967047 4.659620 7.071603 3.839066 5.918676 38 H 5.096465 4.558560 6.332158 0.973964 2.529313 39 H 6.395206 4.495066 4.500503 2.338355 3.883900 40 H 6.951953 2.579052 2.611199 5.840461 5.014578 41 H 8.317481 5.198149 2.598881 4.766286 5.406088 42 H 5.632947 2.983387 5.762816 4.855618 2.130820 43 H 2.444168 6.816675 11.096616 6.059747 6.586085 44 H 7.883276 6.052877 6.604421 4.670118 3.130587 45 H 4.406258 8.663466 12.625700 6.921427 7.891855 46 H 4.926944 7.577022 10.208416 4.174651 6.518637 47 H 6.757445 10.860662 14.509757 8.452659 9.723811 48 H 7.127415 10.035739 12.480309 6.415479 8.664004 6 7 8 9 10 6 N 0.000000 7 N 5.283199 0.000000 8 N 7.124156 2.269598 0.000000 9 N 7.620118 11.148982 13.292442 0.000000 10 C 3.259291 2.981757 4.401935 10.469503 0.000000 11 C 2.489442 4.477762 5.835460 10.056985 1.558484 12 C 3.659302 2.431135 3.608382 10.603728 1.546028 13 C 4.680291 3.328321 4.133655 11.884708 1.529475 14 C 2.974985 5.406842 6.875984 10.039839 2.541667 15 C 1.301074 4.945336 6.489260 8.878259 2.539307 16 C 5.548808 4.135927 4.249045 12.992620 2.566665 17 C 5.483489 3.633599 4.470424 12.255091 2.548390 18 C 1.377880 6.117441 7.904639 6.863584 4.427756 19 C 6.872802 5.023066 4.692957 14.279251 3.858854 20 C 6.818410 4.605684 4.895226 13.598391 3.841381 21 C 6.175827 2.211258 1.325028 12.730567 3.512737 22 C 2.318648 6.443904 7.933906 7.765700 4.747160 23 C 7.395314 5.195573 4.980355 14.529957 4.325399 24 C 2.452412 6.937860 8.888888 5.399784 5.566374 25 C 6.594532 1.327979 1.355557 12.341676 4.068415 26 C 3.742483 7.998803 9.865086 4.835542 6.807591 27 C 2.836577 6.978106 9.100495 4.836373 5.718385 28 C 4.878761 8.942828 10.900491 3.515209 7.935140 29 C 4.221104 8.038723 10.210941 3.514891 7.018837 30 C 5.078589 8.968352 11.067444 2.592922 8.035531 31 C 6.468882 10.141478 12.271034 1.169413 9.361249 32 H 3.324134 4.945957 5.915792 10.937679 2.137756 33 H 3.109797 2.717752 4.223859 9.650477 2.161146 34 H 4.062079 3.308809 3.924674 11.194088 2.202675 35 H 2.749523 5.344262 7.079458 9.268343 2.815336 36 H 4.022170 5.499006 6.754170 11.011115 2.759653 37 H 3.181720 6.416626 7.837391 10.013576 3.494632 38 H 3.847313 2.038121 4.125665 9.896769 1.933538 39 H 5.241074 3.564529 4.837606 11.544595 2.715311 40 H 7.614797 5.832726 5.190082 15.124784 4.720232 41 H 7.549457 5.205278 5.522114 13.994181 4.713323 42 H 6.477913 3.238534 2.155756 13.281607 3.897411 43 H 3.361672 7.262996 8.654567 7.725246 5.754700 44 H 7.323108 2.102196 2.148253 12.603503 4.909441 45 H 4.100909 8.251731 9.950646 5.638812 7.040629 46 H 2.459487 6.373575 8.535593 5.655312 5.001852 47 H 5.844739 9.817271 11.708199 3.496751 8.887251 48 H 4.853017 8.316169 10.548677 3.495859 7.395267 11 12 13 14 15 11 C 0.000000 12 C 2.545581 0.000000 13 C 2.525107 2.527546 0.000000 14 C 1.524815 3.897192 3.048347 0.000000 15 C 1.501344 2.899047 3.862934 2.487244 0.000000 16 C 3.176640 3.077051 1.395015 3.825016 4.502688 17 C 3.559587 3.649535 1.396690 3.588411 4.893931 18 C 3.667658 4.462409 5.896144 4.265638 2.218647 19 C 4.456213 4.380914 2.452245 4.844866 5.841620 20 C 4.739129 4.807240 2.441022 4.650432 6.153785 21 C 4.798182 2.532420 3.405739 5.982977 5.408575 22 C 3.907501 4.482239 6.149016 4.791974 2.435472 23 C 5.076906 5.075796 2.795987 5.164911 6.527187 24 C 4.931828 5.638084 7.049101 5.293579 3.579815 25 C 5.597812 3.472286 4.016522 6.504008 6.180138 26 C 6.159831 6.687010 8.310516 6.609233 4.722034 27 C 5.225278 6.038766 7.129029 5.281511 4.130680 28 C 7.355122 7.863976 9.434669 7.669129 5.972222 29 C 6.588894 7.318738 8.407763 6.553954 5.514954 30 C 7.548131 8.150097 9.486589 7.653313 6.312507 31 C 8.919596 9.487942 10.792054 8.949425 7.718887 32 H 1.095932 2.802587 2.644195 2.151567 2.110195 33 H 2.852611 1.093785 3.456344 4.184925 2.642338 34 H 2.733084 1.090696 2.895880 4.204751 3.051943 35 H 2.161488 4.180511 3.503352 1.090960 2.747094 36 H 2.167823 4.228806 2.673017 1.092973 3.441184 37 H 2.163313 4.700739 4.000541 1.092169 2.728613 38 H 3.221755 2.432649 2.693918 3.767385 3.740923 39 H 3.740541 3.895461 2.131384 3.588021 4.907258 40 H 5.174006 5.056730 3.427985 5.633675 6.493343 41 H 5.618836 5.720523 3.426293 5.350603 7.005317 42 H 4.940428 2.866493 3.708635 6.203382 5.549717 43 H 4.942941 5.333689 7.142682 5.843417 3.496046 44 H 6.457864 4.455388 4.811469 7.233709 7.034621 45 H 6.337927 6.754656 8.534202 6.951718 4.843395 46 H 4.579363 5.537469 6.328065 4.470367 3.731326 47 H 8.292592 8.715745 10.397979 8.664910 6.866439 48 H 7.058717 7.828804 8.696701 6.852603 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.371175 0.000000 18 C 6.655866 6.784730 0.000000 19 C 1.384991 2.785696 8.014057 0.000000 20 C 2.757516 1.391039 8.124583 2.427248 0.000000 21 C 3.398332 4.130752 6.922683 4.111818 4.745213 22 C 6.648000 7.238485 1.376666 8.009028 8.517670 23 C 2.366335 2.385990 8.640262 1.387415 1.386677 24 C 7.940776 7.778629 1.463925 9.286692 9.146547 25 C 4.562396 4.131484 7.414431 5.152690 4.762946 26 C 9.124030 9.107859 2.503509 10.490045 10.477759 27 C 8.194050 7.620387 2.482000 9.480692 8.978796 28 C 10.335745 10.121183 3.772591 11.691063 11.499832 29 C 9.521331 8.799925 3.759063 10.790638 10.146140 30 C 10.523380 9.991760 4.270682 11.836980 11.357999 31 C 11.872500 11.216746 5.694179 13.170705 12.571284 32 H 2.772474 3.857763 4.307735 4.002874 4.831397 33 H 4.134292 4.467294 3.696955 5.458136 5.719589 34 H 2.954207 4.202240 4.721106 4.239933 5.205018 35 H 4.541434 3.776151 4.082156 5.557706 4.932424 36 H 3.353424 2.962979 5.333162 4.136111 3.810152 37 H 4.559471 4.594403 4.283950 5.522937 5.547844 38 H 3.974356 2.857333 4.932997 5.022251 4.169329 39 H 3.352593 1.084767 6.557992 3.870422 2.148667 40 H 2.153674 3.868397 8.679846 1.082755 3.412779 41 H 3.841101 2.165397 8.882656 3.402012 1.083682 42 H 3.304711 4.623913 7.158331 3.949447 5.125045 43 H 7.560831 8.270242 2.221312 8.913710 9.538100 44 H 5.443459 4.660780 8.148624 5.908847 5.175928 45 H 9.208036 9.461125 2.733757 10.583377 10.811669 46 H 7.466120 6.701760 2.673921 8.700742 8.038982 47 H 11.248560 11.132672 4.647898 12.615698 12.512922 48 H 9.892395 8.922448 4.628740 11.102543 10.228308 21 22 23 24 25 21 C 0.000000 22 C 6.827176 0.000000 23 C 4.714430 8.829162 0.000000 24 C 8.026019 2.532127 9.799627 0.000000 25 C 2.087437 7.662621 5.218623 8.241716 0.000000 26 C 8.988186 3.010698 11.079882 1.404493 9.264688 27 C 8.376073 3.777792 9.800942 1.403978 8.282747 28 C 10.112988 4.393452 12.196857 2.426354 10.195043 29 C 9.571164 4.954361 11.042500 2.426560 9.307752 30 C 10.386687 5.210549 12.188828 2.806863 10.222301 31 C 11.660371 6.609642 13.462755 4.230371 11.361494 32 H 4.768814 4.221458 4.862680 5.680601 5.926891 33 H 3.262452 3.775550 6.107369 4.768484 3.892789 34 H 2.650927 4.428742 5.192474 6.031471 4.135141 35 H 6.310219 4.897940 5.690715 4.863483 6.503034 36 H 5.950376 5.809903 4.299628 6.361696 6.446165 37 H 6.865381 4.714902 5.933523 5.293637 7.529173 38 H 3.741661 5.584586 5.066555 5.678177 3.228587 39 H 4.616227 7.201865 3.373736 7.384630 4.193859 40 H 4.577612 8.528525 2.162789 10.013812 5.861680 41 H 5.570940 9.382636 2.144756 9.806465 5.259907 42 H 1.081390 6.868532 4.812346 8.370435 3.148552 43 H 7.540849 1.080715 9.797109 2.938318 8.438354 44 H 3.131919 8.505353 5.763150 8.850394 1.080975 45 H 8.998102 2.703528 11.293956 2.164203 9.481672 46 H 7.854827 4.050525 8.922240 2.147896 7.677244 47 H 10.909952 5.050221 13.172906 3.409787 11.041975 48 H 10.006068 5.899695 11.223247 3.410319 9.552230 26 27 28 29 30 26 C 0.000000 27 C 2.414802 0.000000 28 C 1.383438 2.789088 0.000000 29 C 2.788777 1.384615 2.427783 0.000000 30 C 2.413515 2.413672 1.404813 1.403595 0.000000 31 C 3.714671 3.715469 2.451242 2.450920 1.423509 32 H 6.801925 6.137961 8.069484 7.516234 8.390619 33 H 5.747017 5.227887 6.893413 6.465641 7.214059 34 H 6.976633 6.624970 8.240830 7.944781 8.678671 35 H 6.240883 4.592812 7.168700 5.783486 6.980769 36 H 7.689919 6.282017 8.736575 7.520897 8.670554 37 H 6.524365 5.373533 7.586932 6.618599 7.635651 38 H 6.927697 5.488844 7.830410 6.585296 7.688011 39 H 8.742179 7.052987 9.649562 8.142734 9.390204 40 H 11.160924 10.310283 12.408682 11.646372 12.640305 41 H 11.164795 9.504874 12.112909 10.594682 11.861082 42 H 9.275527 8.860776 10.475590 10.109295 10.864968 43 H 2.894325 4.318144 4.227502 5.310693 5.281314 44 H 9.872784 8.760255 10.704798 9.683474 10.624653 45 H 1.085541 3.404325 2.130951 3.874268 3.391393 46 H 3.394096 1.084497 3.873514 2.146349 3.399971 47 H 2.146263 3.873847 1.084770 3.410144 2.159469 48 H 3.873690 2.147783 3.410167 1.084928 2.157996 31 32 33 34 35 31 C 0.000000 32 H 9.786020 0.000000 33 H 8.540198 3.314012 0.000000 34 H 10.054722 2.566103 1.776702 0.000000 35 H 8.214349 3.060545 4.282978 4.713577 0.000000 36 H 9.940151 2.496986 4.739878 4.515285 1.773306 37 H 8.926456 2.487989 4.911157 4.842676 1.770617 38 H 8.874942 4.030629 2.557630 3.492906 3.462258 39 H 10.548640 4.307563 4.500513 4.654851 3.451076 40 H 13.999454 4.537078 6.139057 4.710342 6.441971 41 H 13.011586 5.806450 6.568241 6.208087 5.483516 42 H 12.182669 4.673189 3.657453 2.545623 6.691834 43 H 6.608908 5.158052 4.583324 5.183218 5.963231 44 H 11.681272 6.869157 4.780592 5.187066 7.117101 45 H 4.580125 6.830521 5.825697 6.885606 6.740536 46 H 4.594369 5.573094 4.853925 6.211637 3.668399 47 H 2.673982 8.947080 7.721217 9.028770 8.209745 48 H 2.673199 8.047674 7.034808 8.545633 5.965533 36 37 38 39 40 36 H 0.000000 37 H 1.771157 0.000000 38 H 3.967316 4.803529 0.000000 39 H 3.111127 4.642650 2.385395 0.000000 40 H 4.951418 6.188444 5.998557 4.953094 0.000000 41 H 4.475162 6.241546 4.722009 2.499859 4.300032 42 H 6.158713 6.977165 4.551725 5.273449 4.177600 43 H 6.856587 5.697359 6.556900 8.253309 9.367495 44 H 7.138480 8.291152 3.750571 4.562382 6.646458 45 H 8.032563 6.814803 7.358096 9.206613 11.168260 46 H 5.407022 4.672331 4.704048 6.083346 9.578610 47 H 9.742025 8.541683 8.813198 10.686966 13.296746 48 H 7.737212 6.969321 6.771078 8.165414 12.012253 41 42 43 44 45 41 H 0.000000 42 H 6.039827 0.000000 43 H 10.421924 7.516669 0.000000 44 H 5.470934 4.164923 9.282977 0.000000 45 H 11.573135 9.172995 2.216417 10.163269 0.000000 46 H 8.515880 8.388669 4.798959 8.131309 4.297466 47 H 13.148777 11.232039 4.671149 11.556344 2.454897 48 H 10.571724 10.620529 6.335974 9.830035 4.959160 46 47 48 46 H 0.000000 47 H 4.958283 0.000000 48 H 2.479600 4.305271 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936109 0.0605763 0.0594382 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.1441779897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= 0.000079 -0.000167 0.000082 Rot= 1.000000 -0.000143 -0.000004 0.000001 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2203. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2090 138. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2203. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1351 250. Error on total polarization charges = 0.00933 SCF Done: E(RM06L) = -1795.28829660 A.U. after 8 cycles NFock= 8 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 -0.000043969 -0.000003122 -0.000053850 2 9 -0.000000811 -0.000016369 -0.000018563 3 9 -0.000028261 0.000000668 -0.000004945 4 8 -0.000027513 0.000028694 -0.000031526 5 7 -0.000061801 0.000017798 0.000047127 6 7 0.000005632 0.000011400 0.000037976 7 7 -0.000029483 -0.000001929 -0.000020972 8 7 0.000044749 -0.000016435 -0.000010334 9 7 -0.000049331 -0.000010063 0.000027629 10 6 0.000041095 -0.000045167 0.000031134 11 6 -0.000000344 0.000058855 -0.000014523 12 6 0.000022669 0.000009782 -0.000010926 13 6 -0.000018766 0.000016650 -0.000071076 14 6 0.000010329 -0.000012093 -0.000008984 15 6 0.000027944 -0.000007773 0.000023503 16 6 0.000018961 -0.000002121 0.000054714 17 6 0.000040380 0.000000842 0.000061498 18 6 -0.000023682 0.000006745 -0.000017460 19 6 -0.000020837 0.000008566 -0.000031342 20 6 -0.000043941 -0.000015261 0.000000714 21 6 0.000075933 -0.000042381 0.000008894 22 6 0.000015437 -0.000012899 0.000019488 23 6 0.000053048 0.000011750 -0.000008112 24 6 0.000017878 0.000000341 -0.000009531 25 6 -0.000001918 0.000030945 -0.000016744 26 6 0.000003216 0.000006629 -0.000039842 27 6 -0.000011179 -0.000005292 0.000008835 28 6 -0.000051659 -0.000008969 -0.000024090 29 6 0.000015147 0.000000489 0.000056279 30 6 -0.000005597 -0.000001286 0.000006683 31 6 0.000083740 0.000025415 -0.000040872 32 1 -0.000016049 -0.000020447 0.000022787 33 1 0.000001368 -0.000000529 0.000016798 34 1 -0.000018757 -0.000018922 -0.000000681 35 1 -0.000008359 0.000004942 0.000009036 36 1 -0.000010655 0.000003910 -0.000010179 37 1 -0.000001389 -0.000006839 -0.000008085 38 1 -0.000004345 -0.000001009 -0.000004444 39 1 0.000013910 0.000005976 -0.000000823 40 1 0.000005548 -0.000003147 -0.000001287 41 1 0.000003296 0.000007267 0.000004108 42 1 -0.000027788 -0.000016010 0.000007008 43 1 0.000011276 -0.000002694 -0.000006230 44 1 -0.000004523 0.000013757 0.000000578 45 1 -0.000009200 -0.000009355 0.000021492 46 1 -0.000009900 0.000002516 0.000004752 47 1 0.000013093 0.000000693 -0.000000192 48 1 0.000005411 0.000005483 -0.000005417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083740 RMS 0.000025047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069787 RMS 0.000014269 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= -1.68D-07 DEPred=-2.22D-07 R= 7.55D-01 Trust test= 7.55D-01 RLast= 1.11D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00096 0.00291 0.00466 0.00499 0.00725 Eigenvalues --- 0.00976 0.01089 0.01276 0.01509 0.01550 Eigenvalues --- 0.01751 0.01757 0.01803 0.01989 0.02031 Eigenvalues --- 0.02042 0.02117 0.02125 0.02141 0.02157 Eigenvalues --- 0.02171 0.02172 0.02191 0.02208 0.02213 Eigenvalues --- 0.02233 0.02240 0.02258 0.02260 0.02271 Eigenvalues --- 0.02358 0.02439 0.02460 0.02599 0.02738 Eigenvalues --- 0.02922 0.03569 0.03924 0.04924 0.05138 Eigenvalues --- 0.05423 0.05649 0.05674 0.05770 0.05874 Eigenvalues --- 0.06900 0.07516 0.08146 0.09303 0.12648 Eigenvalues --- 0.14960 0.15929 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16007 0.16010 Eigenvalues --- 0.16022 0.16068 0.16169 0.16230 0.16996 Eigenvalues --- 0.17246 0.19036 0.19466 0.21990 0.22315 Eigenvalues --- 0.22541 0.22908 0.23329 0.23580 0.23842 Eigenvalues --- 0.24252 0.24392 0.24660 0.24897 0.25002 Eigenvalues --- 0.25034 0.25159 0.25583 0.26006 0.27411 Eigenvalues --- 0.27635 0.28647 0.29036 0.29907 0.30633 Eigenvalues --- 0.31550 0.32365 0.33609 0.33684 0.34371 Eigenvalues --- 0.34411 0.34531 0.34620 0.34908 0.35326 Eigenvalues --- 0.35372 0.35405 0.35465 0.35507 0.35603 Eigenvalues --- 0.35667 0.35833 0.35903 0.36102 0.36544 Eigenvalues --- 0.36773 0.39617 0.41422 0.42035 0.42232 Eigenvalues --- 0.42994 0.43383 0.44894 0.45359 0.46136 Eigenvalues --- 0.46707 0.47016 0.47094 0.47525 0.47932 Eigenvalues --- 0.47997 0.48378 0.48869 0.50879 0.52005 Eigenvalues --- 0.52716 0.53077 0.55207 0.55665 0.60092 Eigenvalues --- 0.61941 0.65408 1.23426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.75945286D-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: 1.56753 -0.41828 -0.72415 0.45221 0.12269 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00226783 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000211 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 3.31886 -0.00004 -0.00005 -0.00008 -0.00013 3.31873 R2 3.23260 0.00003 -0.00002 0.00006 0.00005 3.23265 R3 2.56513 -0.00001 -0.00004 -0.00000 -0.00005 2.56508 R4 2.53941 0.00003 0.00009 -0.00001 0.00008 2.53950 R5 2.66793 0.00002 0.00002 0.00000 0.00002 2.66795 R6 1.84052 -0.00000 0.00001 -0.00000 0.00001 1.84054 R7 2.57189 0.00004 0.00005 0.00002 0.00006 2.57196 R8 2.73757 -0.00000 0.00009 -0.00004 0.00005 2.73761 R9 2.54352 -0.00007 -0.00010 -0.00003 -0.00013 2.54338 R10 2.45867 -0.00002 -0.00001 -0.00002 -0.00002 2.45865 R11 2.60382 -0.00003 -0.00000 -0.00004 -0.00004 2.60378 R12 2.50952 -0.00001 -0.00004 0.00002 -0.00002 2.50950 R13 2.50394 0.00002 0.00004 -0.00001 0.00003 2.50397 R14 2.56163 -0.00001 0.00000 -0.00001 -0.00001 2.56162 R15 2.20987 -0.00006 -0.00002 -0.00002 -0.00003 2.20984 R16 2.94511 -0.00003 -0.00008 -0.00007 -0.00016 2.94495 R17 2.92157 -0.00002 -0.00004 -0.00003 -0.00007 2.92150 R18 2.89029 -0.00002 -0.00002 0.00000 -0.00002 2.89027 R19 2.88148 0.00001 0.00000 0.00003 0.00004 2.88152 R20 2.83713 -0.00000 -0.00003 0.00001 -0.00002 2.83711 R21 2.07101 0.00004 0.00001 0.00004 0.00004 2.07105 R22 2.06695 0.00000 0.00001 -0.00000 0.00001 2.06696 R23 2.06112 0.00001 0.00003 0.00000 0.00004 2.06115 R24 2.63620 0.00001 0.00002 0.00002 0.00004 2.63624 R25 2.63936 -0.00006 -0.00006 -0.00005 -0.00011 2.63925 R26 2.06162 -0.00001 -0.00002 -0.00000 -0.00002 2.06159 R27 2.06542 0.00001 0.00004 -0.00000 0.00004 2.06546 R28 2.06390 0.00001 0.00002 -0.00001 0.00001 2.06391 R29 2.61725 0.00001 0.00005 -0.00002 0.00004 2.61729 R30 2.62868 0.00002 0.00003 0.00002 0.00005 2.62873 R31 2.04991 0.00001 -0.00000 0.00002 0.00002 2.04993 R32 2.60152 0.00001 0.00001 0.00001 0.00002 2.60154 R33 2.76642 0.00000 -0.00004 0.00004 0.00000 2.76642 R34 2.62183 -0.00001 -0.00005 0.00002 -0.00003 2.62181 R35 2.04611 -0.00000 -0.00001 0.00000 -0.00000 2.04611 R36 2.62044 -0.00003 -0.00003 -0.00002 -0.00005 2.62039 R37 2.04786 -0.00001 -0.00001 0.00000 -0.00001 2.04785 R38 2.04353 0.00002 0.00002 0.00001 0.00003 2.04356 R39 2.04225 0.00000 0.00001 0.00000 0.00001 2.04226 R40 2.65411 -0.00003 -0.00003 -0.00001 -0.00004 2.65407 R41 2.65313 -0.00003 -0.00006 0.00002 -0.00004 2.65309 R42 2.04275 0.00001 0.00002 0.00000 0.00002 2.04277 R43 2.61432 -0.00001 0.00001 -0.00003 -0.00001 2.61431 R44 2.05137 0.00002 0.00003 0.00001 0.00004 2.05142 R45 2.61654 0.00001 0.00003 -0.00001 0.00002 2.61656 R46 2.04940 0.00001 0.00002 -0.00001 0.00001 2.04941 R47 2.65471 -0.00002 -0.00004 0.00000 -0.00004 2.65468 R48 2.04992 0.00001 0.00000 0.00002 0.00002 2.04994 R49 2.65241 -0.00002 -0.00002 -0.00001 -0.00003 2.65238 R50 2.05022 0.00001 -0.00001 0.00002 0.00001 2.05023 R51 2.69004 0.00004 0.00005 0.00001 0.00007 2.69011 A1 1.55762 0.00000 0.00001 0.00000 0.00001 1.55764 A2 1.86473 0.00000 0.00006 -0.00005 0.00001 1.86475 A3 2.09086 -0.00000 -0.00001 0.00004 0.00003 2.09090 A4 1.91194 0.00001 -0.00002 0.00005 0.00003 1.91197 A5 2.26767 -0.00001 0.00006 -0.00009 -0.00003 2.26764 A6 1.95114 0.00001 -0.00001 0.00000 -0.00001 1.95113 A7 1.78001 0.00001 0.00004 -0.00004 0.00000 1.78001 A8 1.78516 0.00004 0.00002 0.00003 0.00006 1.78521 A9 1.86428 0.00003 0.00002 0.00012 0.00015 1.86443 A10 1.89844 0.00001 0.00011 0.00007 0.00019 1.89863 A11 1.93332 -0.00002 0.00001 -0.00016 -0.00015 1.93317 A12 1.92268 -0.00001 0.00001 -0.00002 -0.00001 1.92267 A13 1.91484 0.00000 0.00007 0.00001 0.00008 1.91492 A14 1.92922 0.00000 -0.00022 -0.00003 -0.00025 1.92897 A15 1.93797 -0.00001 -0.00007 0.00003 -0.00004 1.93793 A16 1.95757 -0.00000 0.00005 -0.00001 0.00004 1.95761 A17 1.84959 0.00001 0.00013 -0.00005 0.00007 1.84966 A18 1.92949 0.00002 0.00012 0.00002 0.00014 1.92963 A19 1.90716 -0.00000 -0.00013 0.00003 -0.00011 1.90706 A20 1.87887 -0.00001 -0.00010 -0.00002 -0.00012 1.87875 A21 1.93266 -0.00002 0.00006 -0.00006 0.00000 1.93266 A22 1.89993 0.00000 -0.00001 0.00009 0.00008 1.90001 A23 1.87599 0.00001 -0.00006 -0.00005 -0.00010 1.87589 A24 1.89707 0.00002 0.00020 0.00008 0.00028 1.89734 A25 1.95752 -0.00001 -0.00023 -0.00006 -0.00029 1.95723 A26 1.89970 -0.00000 0.00004 0.00001 0.00004 1.89975 A27 2.14070 0.00000 -0.00003 0.00004 0.00001 2.14071 A28 2.11289 -0.00002 0.00002 -0.00008 -0.00006 2.11283 A29 2.02956 0.00002 0.00000 0.00005 0.00005 2.02961 A30 1.92590 -0.00001 0.00004 -0.00005 -0.00001 1.92589 A31 1.93260 -0.00000 -0.00003 -0.00002 -0.00005 1.93255 A32 1.92718 0.00001 0.00005 0.00002 0.00007 1.92725 A33 1.89507 0.00000 -0.00006 0.00001 -0.00005 1.89502 A34 1.89187 0.00000 0.00002 0.00003 0.00005 1.89193 A35 1.89017 -0.00000 -0.00002 0.00001 -0.00001 1.89016 A36 1.98678 0.00001 0.00001 0.00003 0.00004 1.98681 A37 2.11171 -0.00002 -0.00017 -0.00001 -0.00018 2.11153 A38 2.18469 0.00002 0.00016 -0.00002 0.00014 2.18483 A39 2.07734 0.00001 0.00003 0.00005 0.00008 2.07742 A40 2.04517 0.00001 -0.00001 0.00001 0.00001 2.04518 A41 2.16060 -0.00002 -0.00002 -0.00006 -0.00008 2.16051 A42 2.13348 0.00000 0.00001 0.00001 0.00002 2.13350 A43 2.05678 -0.00001 0.00005 -0.00006 -0.00001 2.05677 A44 2.09291 0.00001 -0.00006 0.00006 -0.00001 2.09290 A45 2.00104 -0.00000 -0.00000 0.00001 0.00001 2.00105 A46 2.08173 -0.00002 -0.00004 -0.00000 -0.00005 2.08168 A47 2.20041 0.00002 0.00004 -0.00001 0.00004 2.20044 A48 2.04545 0.00001 -0.00000 0.00003 0.00003 2.04548 A49 2.11303 -0.00001 -0.00005 -0.00002 -0.00007 2.11296 A50 2.12470 0.00000 0.00005 -0.00001 0.00004 2.12474 A51 2.06653 -0.00001 -0.00001 -0.00003 -0.00004 2.06649 A52 2.12225 0.00000 -0.00001 0.00001 -0.00000 2.12225 A53 2.09440 0.00000 0.00002 0.00002 0.00004 2.09444 A54 1.93155 -0.00002 0.00000 -0.00004 -0.00003 1.93151 A55 2.13610 0.00003 0.00012 0.00003 0.00014 2.13624 A56 2.21549 -0.00000 -0.00012 0.00002 -0.00011 2.21539 A57 1.92816 -0.00002 -0.00001 -0.00004 -0.00005 1.92811 A58 2.10414 0.00002 0.00005 0.00007 0.00011 2.10425 A59 2.25082 -0.00000 -0.00004 -0.00003 -0.00006 2.25076 A60 2.06826 -0.00001 -0.00000 -0.00003 -0.00003 2.06823 A61 2.08418 0.00000 -0.00002 0.00002 -0.00000 2.08417 A62 2.13075 0.00000 0.00002 0.00001 0.00003 2.13078 A63 2.12151 0.00001 0.00004 -0.00002 0.00002 2.12153 A64 2.09181 -0.00000 -0.00002 0.00002 -0.00001 2.09180 A65 2.06987 -0.00001 -0.00002 0.00001 -0.00001 2.06985 A66 2.01587 -0.00004 -0.00005 -0.00001 -0.00006 2.01581 A67 2.11531 0.00003 0.00006 0.00000 0.00006 2.11537 A68 2.15197 0.00002 -0.00000 0.00000 -0.00000 2.15197 A69 2.11162 0.00000 0.00000 0.00000 0.00001 2.11162 A70 2.09748 -0.00001 -0.00003 -0.00002 -0.00005 2.09743 A71 2.07409 0.00001 0.00003 0.00001 0.00004 2.07413 A72 2.11108 -0.00001 0.00001 -0.00003 -0.00002 2.11106 A73 2.07312 -0.00001 -0.00002 -0.00000 -0.00002 2.07310 A74 2.09898 0.00001 0.00001 0.00004 0.00005 2.09903 A75 2.09267 0.00002 0.00004 0.00001 0.00005 2.09271 A76 2.10022 0.00000 0.00001 0.00001 0.00002 2.10024 A77 2.09030 -0.00002 -0.00005 -0.00002 -0.00007 2.09024 A78 2.09295 0.00002 0.00002 0.00004 0.00006 2.09301 A79 2.10076 -0.00001 -0.00000 -0.00002 -0.00002 2.10074 A80 2.08947 -0.00002 -0.00002 -0.00002 -0.00004 2.08944 A81 2.08819 -0.00003 -0.00006 -0.00002 -0.00008 2.08811 A82 2.09698 0.00002 0.00004 0.00001 0.00005 2.09703 A83 2.09802 0.00001 0.00002 0.00001 0.00003 2.09805 A84 3.14197 -0.00000 -0.00023 0.00009 -0.00014 3.14184 A85 3.14211 0.00000 0.00008 -0.00011 -0.00003 3.14208 D1 0.00811 -0.00001 0.00010 -0.00062 -0.00051 0.00760 D2 -3.12886 -0.00000 0.00008 -0.00034 -0.00026 -3.12912 D3 -0.00666 0.00000 -0.00012 0.00053 0.00041 -0.00625 D4 -3.13679 0.00000 -0.00022 0.00022 0.00000 -3.13679 D5 -2.87730 -0.00000 0.00069 -0.00039 0.00030 -2.87701 D6 -0.80242 -0.00000 0.00078 -0.00031 0.00047 -0.80195 D7 1.32130 -0.00001 0.00059 -0.00040 0.00019 1.32149 D8 3.00347 0.00001 0.00028 -0.00002 0.00025 3.00373 D9 0.01608 0.00001 0.00008 -0.00007 0.00001 0.01609 D10 -1.03765 -0.00000 0.00035 -0.00016 0.00019 -1.03747 D11 1.04688 0.00001 0.00062 -0.00005 0.00058 1.04746 D12 3.10185 0.00001 0.00063 -0.00002 0.00061 3.10246 D13 1.91406 -0.00001 0.00058 -0.00008 0.00049 1.91455 D14 -2.28459 0.00000 0.00085 0.00003 0.00088 -2.28371 D15 -0.22963 0.00001 0.00086 0.00006 0.00092 -0.22871 D16 -0.02292 -0.00001 -0.00009 0.00012 0.00004 -0.02288 D17 3.12891 -0.00001 0.00003 -0.00028 -0.00024 3.12867 D18 -2.98982 -0.00000 -0.00030 0.00005 -0.00025 -2.99006 D19 0.16201 -0.00001 -0.00018 -0.00035 -0.00053 0.16148 D20 -0.00707 0.00000 -0.00005 0.00051 0.00046 -0.00662 D21 3.12967 0.00000 -0.00003 0.00022 0.00019 3.12986 D22 0.00179 -0.00000 -0.00004 -0.00009 -0.00013 0.00166 D23 3.13992 -0.00000 -0.00001 -0.00024 -0.00026 3.13967 D24 -0.00469 -0.00001 -0.00005 -0.00000 -0.00006 -0.00475 D25 3.12818 -0.00000 -0.00003 0.00004 0.00001 3.12819 D26 0.01844 0.00000 0.00005 -0.00012 -0.00007 0.01837 D27 -3.13397 0.00001 -0.00008 0.00031 0.00023 -3.13373 D28 -0.00837 0.00000 0.00000 0.00007 0.00008 -0.00830 D29 -3.14104 -0.00000 -0.00002 0.00003 0.00001 -3.14103 D30 -0.94799 0.00001 0.00022 0.00038 0.00059 -0.94740 D31 1.22053 0.00002 0.00035 0.00042 0.00077 1.22131 D32 -3.01708 0.00001 0.00034 0.00036 0.00070 -3.01638 D33 -3.00704 -0.00001 0.00006 0.00023 0.00029 -3.00676 D34 -0.83852 0.00000 0.00019 0.00027 0.00047 -0.83806 D35 1.20705 -0.00000 0.00018 0.00021 0.00039 1.20744 D36 1.14850 -0.00001 0.00028 0.00027 0.00055 1.14905 D37 -2.96616 0.00001 0.00041 0.00032 0.00073 -2.96543 D38 -0.92058 -0.00000 0.00040 0.00025 0.00065 -0.91993 D39 1.28318 -0.00002 -0.00069 -0.00002 -0.00072 1.28246 D40 -0.80308 -0.00002 -0.00084 -0.00014 -0.00099 -0.80407 D41 -2.90440 -0.00002 -0.00088 -0.00016 -0.00104 -2.90544 D42 -2.96214 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-0.00000 0.00039 0.00008 0.00047 -3.13200 D61 1.05206 0.00000 0.00046 0.00011 0.00057 1.05263 D62 -1.04130 0.00000 0.00047 0.00010 0.00057 -1.04073 D63 1.77882 0.00000 0.00129 -0.00011 0.00118 1.78001 D64 -1.35760 0.00001 0.00126 0.00020 0.00147 -1.35613 D65 -2.33114 0.00000 0.00132 -0.00006 0.00126 -2.32987 D66 0.81563 0.00001 0.00129 0.00025 0.00155 0.81718 D67 -0.24916 0.00000 0.00117 -0.00003 0.00114 -0.24802 D68 2.89760 0.00000 0.00114 0.00029 0.00143 2.89903 D69 0.00085 -0.00001 -0.00035 -0.00017 -0.00052 0.00033 D70 3.12901 -0.00000 -0.00032 -0.00008 -0.00041 3.12860 D71 -3.13121 -0.00001 -0.00003 -0.00010 -0.00013 -3.13134 D72 -0.00305 -0.00000 0.00000 -0.00002 -0.00002 -0.00306 D73 -3.13165 0.00000 0.00033 0.00005 0.00038 -3.13127 D74 0.01606 0.00000 0.00036 0.00001 0.00038 0.01643 D75 0.00058 0.00000 0.00001 -0.00002 -0.00001 0.00057 D76 -3.13490 0.00000 0.00005 -0.00006 -0.00001 -3.13491 D77 3.13208 0.00001 -0.00000 0.00011 0.00010 3.13218 D78 -0.00720 0.00001 -0.00000 0.00006 0.00006 -0.00713 D79 0.00369 0.00000 -0.00003 0.00002 -0.00001 0.00368 D80 -3.13558 -0.00000 -0.00003 -0.00002 -0.00005 -3.13563 D81 0.00105 0.00000 0.00001 0.00004 0.00005 0.00111 D82 -3.14034 -0.00000 -0.00005 -0.00002 -0.00007 -3.14041 D83 3.13641 0.00000 -0.00002 0.00008 0.00006 3.13647 D84 -0.00498 -0.00000 -0.00009 0.00002 -0.00007 -0.00505 D85 0.00434 -0.00000 0.00012 -0.00038 -0.00026 0.00409 D86 3.13324 -0.00000 0.00023 -0.00003 0.00020 3.13344 D87 -3.13352 0.00000 0.00009 -0.00021 -0.00012 -3.13364 D88 -0.00462 0.00000 0.00020 0.00014 0.00034 -0.00429 D89 3.14029 0.00000 0.00163 0.00011 0.00174 -3.14115 D90 -0.00159 0.00000 0.00161 0.00005 0.00167 0.00008 D91 -0.00519 -0.00000 0.00166 -0.00006 0.00160 -0.00359 D92 3.13611 -0.00000 0.00164 -0.00012 0.00152 3.13764 D93 3.14105 0.00000 0.00005 0.00003 0.00007 3.14112 D94 -0.00187 0.00000 0.00006 0.00001 0.00007 -0.00180 D95 -0.00288 0.00000 0.00004 0.00007 0.00011 -0.00277 D96 3.13739 0.00000 0.00006 0.00005 0.00010 3.13749 D97 3.13987 -0.00000 -0.00004 -0.00006 -0.00009 3.13978 D98 -0.00039 -0.00000 -0.00005 -0.00003 -0.00009 -0.00047 D99 -0.00192 0.00000 0.00003 -0.00000 0.00003 -0.00189 D100 3.14101 0.00000 0.00001 0.00002 0.00003 3.14104 D101 3.13996 -0.00000 0.00005 -0.00003 0.00002 3.13998 D102 -0.00179 0.00000 0.00021 0.00000 0.00022 -0.00158 D103 -0.00135 -0.00000 0.00007 0.00003 0.00010 -0.00125 D104 3.14009 0.00000 0.00023 0.00006 0.00029 3.14037 D105 -3.13965 0.00000 -0.00005 0.00003 -0.00002 -3.13967 D106 0.00215 0.00000 -0.00002 0.00004 0.00002 0.00217 D107 0.00166 0.00000 -0.00006 -0.00003 -0.00009 0.00157 D108 -3.13972 0.00000 -0.00004 -0.00001 -0.00005 -3.13977 D109 0.00008 0.00000 -0.00003 -0.00001 -0.00004 0.00004 D110 -3.14129 0.00000 0.00004 0.00000 0.00004 -3.14125 D111 -3.14135 -0.00000 -0.00019 -0.00004 -0.00023 -3.14158 D112 0.00046 -0.00000 -0.00012 -0.00003 -0.00015 0.00031 D113 -0.00070 0.00000 0.00002 0.00001 0.00002 -0.00067 D114 3.14087 -0.00000 0.00003 -0.00000 0.00002 3.14090 D115 3.14068 -0.00000 -0.00001 -0.00000 -0.00001 3.14066 D116 -0.00093 -0.00000 0.00000 -0.00002 -0.00001 -0.00095 D117 0.00090 -0.00000 -0.00002 -0.00000 -0.00003 0.00087 D118 -3.14059 -0.00000 0.00001 0.00001 0.00002 -3.14058 D119 -3.14091 -0.00000 -0.00009 -0.00002 -0.00010 -3.14102 D120 0.00078 -0.00000 -0.00005 -0.00001 -0.00006 0.00072 D121 -0.00060 -0.00000 0.00003 0.00001 0.00003 -0.00056 D122 3.14090 -0.00000 -0.00000 -0.00001 -0.00001 3.14089 D123 3.14102 0.00000 0.00001 0.00002 0.00003 3.14105 D124 -0.00067 0.00000 -0.00002 0.00001 -0.00001 -0.00068 Item Value Threshold Converged? Maximum Force 0.000070 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.013124 0.000006 NO RMS Displacement 0.002268 0.000004 NO Predicted change in Energy=-1.215686D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759504 -1.456842 2.591000 2 9 0 -3.560935 -1.039189 1.722330 3 9 0 -6.948898 -0.993759 -1.516849 4 8 0 -0.808269 0.394908 -1.198176 5 7 0 -2.253600 1.997261 0.864150 6 7 0 1.600041 -1.024432 0.197204 7 7 0 -2.029197 2.789741 -0.219361 8 7 0 -3.935435 3.410447 0.844506 9 7 0 8.791979 0.592164 -1.733850 10 6 0 -1.523325 -0.146638 -0.107921 11 6 0 -0.842628 -1.502257 0.249244 12 6 0 -1.424819 0.830046 1.086433 13 6 0 -2.986029 -0.387171 -0.484623 14 6 0 -0.758987 -2.411256 -0.972167 15 6 0 0.516352 -1.310596 0.857878 16 6 0 -3.939244 -0.820453 0.437211 17 6 0 -3.440027 -0.167908 -1.787078 18 6 0 2.688914 -0.895823 1.031658 19 6 0 -5.272124 -1.031371 0.125450 20 6 0 -4.767009 -0.367107 -2.153821 21 6 0 -3.396210 2.373051 1.468031 22 6 0 2.416052 -1.093934 2.366401 23 6 0 -5.661554 -0.796838 -1.185359 24 6 0 3.997088 -0.576581 0.457341 25 6 0 -3.067065 3.617041 -0.175678 26 6 0 5.138750 -0.435044 1.263024 27 6 0 4.128315 -0.405550 -0.929964 28 6 0 6.369747 -0.135022 0.707585 29 6 0 5.355035 -0.105477 -1.497681 30 6 0 6.488988 0.032367 -0.682095 31 6 0 7.753366 0.339943 -1.259350 32 1 0 -1.482308 -1.970961 1.005711 33 1 0 -0.384378 1.150207 1.192969 34 1 0 -1.749594 0.370758 2.020904 35 1 0 -0.117534 -1.965318 -1.733642 36 1 0 -1.750471 -2.572522 -1.402966 37 1 0 -0.342751 -3.382655 -0.696521 38 1 0 -1.065024 1.331934 -1.266561 39 1 0 -2.718402 0.163431 -2.526140 40 1 0 -5.976189 -1.363292 0.878095 41 1 0 -5.107782 -0.194756 -3.167980 42 1 0 -3.778690 1.872642 2.347089 43 1 0 3.089829 -1.056603 3.210549 44 1 0 -3.188956 4.401764 -0.909082 45 1 0 5.066342 -0.560698 2.338857 46 1 0 3.248357 -0.512469 -1.554775 47 1 0 7.244752 -0.028403 1.339841 48 1 0 5.445622 0.024038 -2.571042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426649 0.000000 3 F 8.746905 4.687498 0.000000 4 O 4.499417 4.261826 6.303751 0.000000 5 N 4.898126 3.415498 6.054848 2.984913 0.000000 6 N 2.573663 5.381626 8.719133 3.124351 4.942266 7 N 5.805899 4.558189 6.340489 2.860764 1.361021 8 N 6.984497 4.550833 5.835579 4.800541 2.196828 9 N 9.350049 12.930622 15.822056 9.617204 11.433666 10 C 3.769896 2.880681 5.669175 1.411819 2.464656 11 C 2.837730 3.126277 6.376848 2.386512 3.823032 12 C 3.502120 2.908847 6.373288 2.406017 1.448682 13 C 4.963132 2.371979 4.139779 2.421455 2.835693 14 C 3.989095 4.122353 6.373459 2.815682 5.004093 15 C 1.756196 4.176746 7.840260 2.981731 4.314463 16 C 5.207881 1.357384 3.592549 3.735585 3.311070 17 C 6.202015 3.617968 3.614863 2.754944 3.622786 18 C 2.543405 6.289530 9.969549 4.343781 5.729436 19 C 6.529970 2.340567 2.347367 4.869523 4.339329 20 C 7.364998 4.114712 2.357767 4.143133 4.584279 21 C 5.761867 3.425665 5.732932 4.209412 1.345901 22 C 1.710643 6.011838 10.138637 5.031810 5.798094 23 C 7.478401 3.595273 1.343844 4.997480 4.860209 24 C 3.976092 7.677104 11.130413 5.174552 6.772094 25 C 6.931192 5.052407 6.174694 4.065686 2.089654 26 C 4.688857 8.732724 12.415760 6.489481 7.792434 27 C 4.985106 8.158475 11.108333 5.008246 7.051324 28 C 6.063768 10.023256 13.530404 7.445580 8.884438 29 C 6.297810 9.525482 12.335972 6.190833 8.239604 30 C 6.764457 10.388957 13.502834 7.324461 9.093102 31 C 8.183381 11.781588 14.764878 8.562029 10.363171 32 H 2.793418 2.387976 6.099331 3.302845 4.044962 33 H 3.171697 3.894123 7.418398 2.543174 2.078368 34 H 3.156059 2.314747 6.435089 3.353976 2.058546 35 H 4.441877 4.965729 6.903511 2.516844 5.197435 36 H 4.847317 3.923820 5.434069 3.120148 5.125999 37 H 3.966297 4.658260 7.072549 3.839055 5.918660 38 H 5.097740 4.559086 6.331782 0.973970 2.528894 39 H 6.395798 4.495069 4.500539 2.337879 3.882402 40 H 6.950709 2.578997 2.611222 5.840339 5.015095 41 H 8.317678 5.198166 2.598914 4.765883 5.404569 42 H 5.633841 2.986050 5.761639 4.855513 2.130853 43 H 2.444268 6.815260 11.096319 6.061263 6.586646 44 H 7.884427 6.055300 6.604409 4.669705 3.130636 45 H 4.406302 8.662503 12.626164 6.923499 7.893000 46 H 4.926832 7.575177 10.208678 4.172135 6.513177 47 H 6.757535 10.859597 14.510420 8.454104 9.723594 48 H 7.127368 10.034020 12.480840 6.413537 8.658647 6 7 8 9 10 6 N 0.000000 7 N 5.281365 0.000000 8 N 7.122405 2.269544 0.000000 9 N 7.620126 11.145442 13.288255 0.000000 10 C 3.258686 2.981719 4.402073 10.468761 0.000000 11 C 2.489510 4.477587 5.835619 10.057083 1.558402 12 C 3.657813 2.431209 3.608351 10.601582 1.545994 13 C 4.680067 3.328462 4.133987 11.884492 1.529466 14 C 2.975857 5.406526 6.876216 10.040999 2.541579 15 C 1.301062 4.945000 6.488978 8.878263 2.539261 16 C 5.548233 4.136770 4.250461 12.992037 2.566683 17 C 5.483912 3.632611 4.469372 12.255713 2.548288 18 C 1.377860 6.116290 7.903226 6.863640 4.427513 19 C 6.872543 5.023581 4.693988 14.279070 3.858848 20 C 6.818997 4.604719 4.894016 13.599365 3.841328 21 C 6.174173 2.211255 1.325043 12.726962 3.512856 22 C 2.318647 6.444327 7.933915 7.765786 4.747455 23 C 7.395542 5.195260 4.980069 14.530478 4.325341 24 C 2.452362 6.935861 8.886575 5.399839 5.565908 25 C 6.592737 1.327969 1.355552 12.337532 4.068538 26 C 3.742434 7.998510 9.864268 4.835545 6.807782 27 C 2.836492 6.973506 9.095858 4.836469 5.716976 28 C 4.878692 8.941797 10.898893 3.515198 7.935097 29 C 4.221030 8.033883 10.205900 3.514976 7.017476 30 C 5.078562 8.965306 11.063929 2.592939 8.034853 31 C 6.468885 10.138127 12.267121 1.169395 9.360530 32 H 3.324226 4.946127 5.916364 10.937815 2.137759 33 H 3.107816 2.718121 4.223757 9.647964 2.161324 34 H 4.061095 3.308844 3.924478 11.192496 2.202452 35 H 2.750181 5.343977 7.079693 9.269312 2.815459 36 H 4.022817 5.498406 6.754340 11.012174 2.759284 37 H 3.183457 6.416405 7.837626 10.015913 3.494568 38 H 3.846770 2.037513 4.125055 9.895763 1.933562 39 H 5.241810 3.562827 4.835859 11.545580 2.715167 40 H 7.614309 5.833595 5.191761 15.124313 4.720219 41 H 7.550345 5.203773 5.520138 13.995689 4.713238 42 H 6.476557 3.238589 2.155729 13.278381 3.897594 43 H 3.361659 7.263820 8.654885 7.725285 5.755125 44 H 7.321336 2.102231 2.148257 12.599052 4.909598 45 H 4.100850 8.253278 9.951636 5.638831 7.041440 46 H 2.459366 6.367143 8.529519 5.655442 4.999617 47 H 5.844695 9.817290 11.707589 3.496655 8.887585 48 H 4.852934 8.309779 10.542199 3.495964 7.393396 11 12 13 14 15 11 C 0.000000 12 C 2.545480 0.000000 13 C 2.525103 2.527293 0.000000 14 C 1.524834 3.897076 3.048662 0.000000 15 C 1.501332 2.898746 3.862861 2.487369 0.000000 16 C 3.176352 3.077006 1.395037 3.825053 4.502170 17 C 3.559997 3.648841 1.396632 3.589522 4.894330 18 C 3.667659 4.461437 5.896000 4.266131 2.218617 19 C 4.456174 4.380652 2.452226 4.845332 5.841307 20 C 4.739626 4.806522 2.441007 4.651784 6.154219 21 C 4.798357 2.532364 3.405867 5.983235 5.408298 22 C 3.907440 4.482444 6.149011 4.791894 2.435456 23 C 5.077179 5.075206 2.795942 5.165942 6.527273 24 C 4.931839 5.636615 7.048908 5.294316 3.579767 25 C 5.597847 3.472353 4.016929 6.503997 6.179864 26 C 6.159836 6.686708 8.310752 6.609447 4.722001 27 C 5.225282 6.035714 7.128293 5.283026 4.130588 28 C 7.355118 7.863214 9.434802 7.669528 5.972168 29 C 6.588913 7.315687 8.407080 6.555460 5.514873 30 C 7.548182 8.148148 9.486356 7.654317 6.312483 31 C 8.919679 9.485883 10.791826 8.950515 7.718892 32 H 1.095955 2.802759 2.643986 2.151524 2.110114 33 H 2.852398 1.093788 3.456362 4.184754 2.641808 34 H 2.733048 1.090715 2.894977 4.204685 3.051899 35 H 2.161486 4.180416 3.504121 1.090948 2.747080 36 H 2.167820 4.228549 2.673148 1.092994 3.441273 37 H 2.163387 4.700706 4.000593 1.092176 2.729037 38 H 3.221764 2.432679 2.693884 3.767200 3.741250 39 H 3.741096 3.894665 2.131332 3.589311 4.907949 40 H 5.173800 5.056590 3.427954 5.633905 6.492786 41 H 5.619476 5.719656 3.426261 5.352241 7.005963 42 H 4.940785 2.866525 3.708592 6.203857 5.549607 43 H 4.942890 5.334169 7.142723 5.843251 3.496049 44 H 6.457898 4.455495 4.811990 7.233670 7.034381 45 H 6.337898 6.755583 8.534801 6.951396 4.843351 46 H 4.579337 5.533254 6.326808 4.472542 3.731186 47 H 8.292609 8.715653 10.398378 8.665057 6.866416 48 H 7.058731 7.824943 8.695687 6.854505 6.151133 16 17 18 19 20 16 C 0.000000 17 C 2.371181 0.000000 18 C 6.655187 6.785208 0.000000 19 C 1.385010 2.785662 8.013595 0.000000 20 C 2.757565 1.391065 8.125122 2.427233 0.000000 21 C 3.399403 4.129664 6.921322 4.112379 4.743982 22 C 6.647282 7.238963 1.376677 8.008360 8.518043 23 C 2.366357 2.385960 8.640329 1.387401 1.386650 24 C 7.940103 7.779146 1.463925 9.286295 9.147210 25 C 4.563735 4.130562 7.413156 5.153707 4.761963 26 C 9.123621 9.108781 2.503506 10.489803 10.478717 27 C 8.193095 7.620427 2.481976 9.480179 8.979203 28 C 10.335289 10.122059 3.772582 11.690829 11.500819 29 C 9.520432 8.800044 3.759044 10.790197 10.146662 30 C 10.522745 9.992318 4.270720 11.836697 11.358830 31 C 11.871897 11.217328 5.694252 13.170480 12.572183 32 H 2.771893 3.857893 4.307631 4.002548 4.831589 33 H 4.134216 4.467113 3.695589 5.457925 5.719327 34 H 2.953241 4.201006 4.720507 4.238742 5.203611 35 H 4.541892 3.777896 4.082506 5.558621 4.934414 36 H 3.353613 2.963834 5.333559 4.136815 3.811449 37 H 4.559056 4.595327 4.285081 5.522942 5.548992 38 H 3.974512 2.856764 4.933230 5.022210 4.168772 39 H 3.352600 1.084776 6.558888 3.870397 2.148693 40 H 2.153648 3.868360 8.679061 1.082753 3.412772 41 H 3.841144 2.165414 8.883519 3.402002 1.083674 42 H 3.305476 4.622756 7.157140 3.949597 5.123616 43 H 7.560095 8.270736 2.221294 8.912953 9.538437 44 H 5.444905 4.660023 8.147408 5.910059 5.175110 45 H 9.207839 9.462343 2.733723 10.583221 10.812790 46 H 7.464882 6.701281 2.673869 8.700058 8.039035 47 H 11.248282 11.133804 4.647909 12.615581 12.514104 48 H 9.891332 8.922230 4.628718 11.102028 10.228631 21 22 23 24 25 21 C 0.000000 22 C 6.827111 0.000000 23 C 4.713858 8.828986 0.000000 24 C 8.023882 2.532161 9.799814 0.000000 25 C 2.087493 7.662899 5.218540 8.239504 0.000000 26 C 8.987378 3.010757 11.080255 1.404474 9.264159 27 C 8.371946 3.777796 9.801014 1.403954 8.277902 28 C 10.111510 4.393505 12.197272 2.426336 10.193701 29 C 9.566757 4.954372 11.042680 2.426535 9.302505 30 C 10.383592 5.210632 12.189197 2.806901 10.218830 31 C 11.656980 6.609765 13.463203 4.230445 11.357615 32 H 4.769402 4.221122 4.862659 5.680563 5.927301 33 H 3.262230 3.775649 6.107047 4.766570 3.892977 34 H 2.650696 4.429142 5.191035 6.030467 4.135100 35 H 6.310457 4.897829 5.692286 4.864064 6.503054 36 H 5.950611 5.809842 4.300811 6.362308 6.445955 37 H 6.865642 4.714947 5.934230 5.295248 7.529203 38 H 3.741170 5.585798 5.066197 5.677962 3.227988 39 H 4.614677 7.202815 3.373715 7.385566 4.192095 40 H 4.578708 8.527445 2.162801 10.013101 5.863203 41 H 5.569175 9.383282 2.144751 9.807518 5.258155 42 H 1.081407 6.868462 4.811391 8.368546 3.148601 43 H 7.541061 1.080719 9.796846 2.938314 8.439006 44 H 3.131980 8.505740 5.763293 8.848179 1.080986 45 H 8.998889 2.703541 11.294407 2.164176 9.483074 46 H 7.849450 4.050488 8.922100 2.147864 7.670679 47 H 10.909331 5.050299 13.173453 3.409784 11.041722 48 H 10.000498 5.899703 11.223338 3.410293 9.545327 26 27 28 29 30 26 C 0.000000 27 C 2.414756 0.000000 28 C 1.383431 2.789044 0.000000 29 C 2.788707 1.384626 2.427696 0.000000 30 C 2.413525 2.413708 1.404794 1.403577 0.000000 31 C 3.714726 3.715541 2.451290 2.450956 1.423544 32 H 6.801740 6.138114 8.069345 7.516401 8.390684 33 H 5.746552 5.224138 6.892431 6.461981 7.211697 34 H 6.976602 6.622694 8.240407 7.942480 8.677265 35 H 6.241015 4.594128 7.168988 5.784782 6.981592 36 H 7.690103 6.283282 8.736920 7.522201 8.671435 37 H 6.524957 5.376623 7.587902 6.621670 7.637750 38 H 6.928768 5.486612 7.831030 6.583064 7.687234 39 H 8.743613 7.053300 9.650933 8.143122 9.391150 40 H 11.160272 10.309575 12.408056 11.645731 12.639726 41 H 11.166152 9.505715 12.114340 10.595679 11.862389 42 H 9.274769 8.857198 10.474228 10.105451 10.862217 43 H 2.894350 4.318121 4.227529 5.310671 5.281364 44 H 9.872357 8.755179 10.703497 9.677885 10.621005 45 H 1.085564 3.404285 2.130989 3.874222 3.391431 46 H 3.394049 1.084502 3.873475 2.146391 3.400015 47 H 2.146277 3.873814 1.084781 3.410059 2.159421 48 H 3.873628 2.147785 3.410088 1.084935 2.157963 31 32 33 34 35 31 C 0.000000 32 H 9.786136 0.000000 33 H 8.537755 3.313941 0.000000 34 H 10.053221 2.566263 1.776748 0.000000 35 H 8.215245 3.060506 4.282844 4.713543 0.000000 36 H 9.941126 2.497101 4.739599 4.515062 1.773282 37 H 8.928696 2.487784 4.911083 4.842697 1.770646 38 H 8.874012 4.030690 2.558436 3.492839 3.462336 39 H 10.549589 4.307845 4.500352 4.653728 3.453134 40 H 13.998941 4.536574 6.138825 4.709251 6.442627 41 H 13.012989 5.806777 6.567903 6.206589 5.485871 42 H 12.179650 4.673964 3.657220 2.545444 6.692261 43 H 6.609002 5.157694 4.583749 5.183882 5.963050 44 H 11.677135 6.869549 4.780889 5.187060 7.117111 45 H 4.580213 6.830149 5.826714 6.886631 6.740236 46 H 4.594451 5.573373 4.848851 6.208469 3.670421 47 H 2.673979 8.946885 7.721031 9.028922 8.209823 48 H 2.673203 8.047944 7.030287 8.542676 5.967201 36 37 38 39 40 36 H 0.000000 37 H 1.771174 0.000000 38 H 3.966512 4.803537 0.000000 39 H 3.111888 4.643915 2.384449 0.000000 40 H 4.951986 6.188123 5.998611 4.953067 0.000000 41 H 4.476671 6.243103 4.721235 2.499878 4.300039 42 H 6.159225 6.977634 4.551353 5.271998 4.178302 43 H 6.856460 5.697220 6.558386 8.254310 9.366274 44 H 7.138195 8.291155 3.750032 4.560677 6.648198 45 H 8.032286 6.814341 7.360350 9.208409 11.167608 46 H 5.408803 4.676603 4.700016 6.082977 9.577839 47 H 9.742155 8.542129 8.814546 10.688641 13.296180 48 H 7.738881 6.973137 6.767626 8.165337 12.011619 41 42 43 44 45 41 H 0.000000 42 H 6.037930 0.000000 43 H 10.422535 7.516821 0.000000 44 H 5.469233 4.164960 9.283764 0.000000 45 H 11.574626 9.173647 2.216386 10.164895 0.000000 46 H 8.516363 8.384073 4.798908 8.124384 4.297414 47 H 13.150407 11.231420 4.671201 11.556224 2.454963 48 H 10.572536 10.615709 6.335956 9.822552 4.959121 46 47 48 46 H 0.000000 47 H 4.958255 0.000000 48 H 2.479639 4.305186 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936157 0.0605933 0.0594361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.1875955123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= 0.000060 -0.000001 0.000043 Rot= 1.000000 0.000007 -0.000000 -0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3363 3150. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3535 234. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829677 A.U. after 8 cycles NFock= 8 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 -0.000012675 -0.000036945 -0.000029342 2 9 0.000000136 -0.000005442 -0.000005495 3 9 0.000000119 0.000002408 0.000001029 4 8 0.000003622 0.000014127 0.000001902 5 7 -0.000002470 -0.000000626 0.000016658 6 7 0.000005690 -0.000014530 0.000011527 7 7 -0.000013167 -0.000005234 -0.000001152 8 7 0.000026351 -0.000000911 -0.000000878 9 7 -0.000017734 -0.000002915 0.000007045 10 6 0.000018920 -0.000017824 0.000002998 11 6 -0.000005772 0.000027466 -0.000014017 12 6 0.000004868 0.000012388 0.000004073 13 6 -0.000018340 0.000004204 -0.000025074 14 6 0.000006294 -0.000010533 -0.000007277 15 6 0.000008252 0.000022126 0.000020560 16 6 -0.000003539 -0.000007844 0.000013494 17 6 0.000008345 0.000001602 0.000014455 18 6 -0.000014982 -0.000008353 -0.000008746 19 6 0.000003935 0.000004228 -0.000005880 20 6 -0.000016632 -0.000004149 0.000003087 21 6 0.000017310 -0.000016879 0.000002772 22 6 0.000007984 0.000016347 0.000011135 23 6 0.000004817 0.000006301 -0.000016367 24 6 0.000010666 -0.000003228 -0.000002173 25 6 -0.000017499 0.000017790 -0.000002502 26 6 0.000003473 0.000002727 -0.000012778 27 6 -0.000003643 0.000000487 -0.000006192 28 6 -0.000019406 -0.000005314 -0.000002219 29 6 0.000002140 0.000001549 0.000025376 30 6 -0.000001405 -0.000000274 -0.000007042 31 6 0.000029490 0.000013223 -0.000001561 32 1 -0.000006207 -0.000005401 0.000005727 33 1 -0.000000349 -0.000001981 0.000005960 34 1 -0.000004280 -0.000009582 -0.000000394 35 1 -0.000001599 0.000005718 0.000002332 36 1 -0.000002057 0.000003972 -0.000005142 37 1 -0.000000981 -0.000000330 -0.000006133 38 1 -0.000000457 0.000000689 -0.000000620 39 1 0.000004354 0.000002359 0.000003262 40 1 -0.000000636 -0.000002501 -0.000003541 41 1 0.000000898 0.000005310 0.000000110 42 1 -0.000008684 -0.000012316 0.000001739 43 1 0.000002292 -0.000001209 -0.000003768 44 1 -0.000000865 0.000006030 0.000004649 45 1 -0.000001925 -0.000002831 0.000006441 46 1 -0.000001852 0.000002508 0.000003132 47 1 0.000004718 -0.000001045 0.000001264 48 1 0.000002482 0.000004639 -0.000002431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036945 RMS 0.000010321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020886 RMS 0.000005620 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.75D-07 DEPred=-1.22D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 6.54D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00106 0.00254 0.00465 0.00487 0.00733 Eigenvalues --- 0.00979 0.01046 0.01311 0.01498 0.01563 Eigenvalues --- 0.01743 0.01801 0.01866 0.02031 0.02041 Eigenvalues --- 0.02114 0.02119 0.02127 0.02138 0.02170 Eigenvalues --- 0.02172 0.02191 0.02207 0.02211 0.02231 Eigenvalues --- 0.02234 0.02254 0.02260 0.02269 0.02281 Eigenvalues --- 0.02384 0.02455 0.02500 0.02521 0.02869 Eigenvalues --- 0.02896 0.03544 0.03900 0.04929 0.05064 Eigenvalues --- 0.05427 0.05636 0.05668 0.05779 0.05862 Eigenvalues --- 0.06755 0.07567 0.08377 0.09299 0.12558 Eigenvalues --- 0.15068 0.15871 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16014 0.16025 0.16124 0.16208 0.16985 Eigenvalues --- 0.17556 0.19025 0.19567 0.21994 0.22170 Eigenvalues --- 0.22516 0.22851 0.23218 0.23579 0.23888 Eigenvalues --- 0.24046 0.24276 0.24667 0.24904 0.24991 Eigenvalues --- 0.25010 0.25125 0.25538 0.25971 0.26835 Eigenvalues --- 0.27668 0.28372 0.29045 0.29907 0.30908 Eigenvalues --- 0.31884 0.32715 0.33534 0.33719 0.34352 Eigenvalues --- 0.34417 0.34511 0.34591 0.34846 0.35263 Eigenvalues --- 0.35359 0.35379 0.35410 0.35522 0.35598 Eigenvalues --- 0.35673 0.35800 0.35896 0.36096 0.36261 Eigenvalues --- 0.36932 0.39644 0.41432 0.41858 0.42237 Eigenvalues --- 0.43000 0.43042 0.44832 0.45191 0.46001 Eigenvalues --- 0.46587 0.46776 0.47048 0.47156 0.47565 Eigenvalues --- 0.48091 0.48388 0.48746 0.50619 0.51820 Eigenvalues --- 0.52177 0.52973 0.54341 0.55716 0.59413 Eigenvalues --- 0.61695 0.64229 1.22172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.61874268D-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=T Rises=F RFO-DIIS coefs: 0.77643 0.84302 -0.48016 -0.39644 0.07967 RFO-DIIS coefs: 0.17748 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00106868 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31873 -0.00002 0.00003 -0.00008 -0.00005 3.31868 R2 3.23265 0.00001 -0.00005 0.00007 0.00002 3.23266 R3 2.56508 -0.00000 -0.00002 0.00000 -0.00001 2.56507 R4 2.53950 -0.00000 0.00006 -0.00003 0.00003 2.53953 R5 2.66795 0.00001 -0.00001 0.00001 0.00000 2.66795 R6 1.84054 -0.00000 0.00001 -0.00001 0.00000 1.84054 R7 2.57196 0.00002 0.00002 0.00001 0.00003 2.57199 R8 2.73761 -0.00000 0.00006 -0.00004 0.00002 2.73763 R9 2.54338 -0.00002 -0.00004 -0.00001 -0.00005 2.54334 R10 2.45865 -0.00001 -0.00000 -0.00001 -0.00001 2.45864 R11 2.60378 -0.00001 0.00002 -0.00004 -0.00001 2.60376 R12 2.50950 0.00001 -0.00004 0.00003 -0.00000 2.50950 R13 2.50397 0.00001 0.00002 -0.00001 0.00001 2.50398 R14 2.56162 -0.00001 0.00002 -0.00002 -0.00001 2.56162 R15 2.20984 -0.00002 -0.00000 -0.00001 -0.00001 2.20982 R16 2.94495 -0.00001 -0.00001 -0.00005 -0.00006 2.94489 R17 2.92150 0.00000 -0.00002 0.00001 -0.00002 2.92149 R18 2.89027 0.00002 -0.00003 0.00006 0.00002 2.89029 R19 2.88152 0.00000 -0.00001 0.00002 0.00001 2.88153 R20 2.83711 0.00001 -0.00003 0.00003 -0.00001 2.83710 R21 2.07105 0.00001 -0.00002 0.00004 0.00002 2.07107 R22 2.06696 0.00000 0.00001 -0.00001 0.00000 2.06696 R23 2.06115 0.00000 0.00001 0.00000 0.00001 2.06117 R24 2.63624 0.00001 0.00000 0.00001 0.00002 2.63625 R25 2.63925 -0.00002 -0.00001 -0.00003 -0.00004 2.63921 R26 2.06159 -0.00000 -0.00001 0.00000 -0.00001 2.06158 R27 2.06546 0.00000 0.00003 -0.00001 0.00002 2.06548 R28 2.06391 0.00000 0.00002 -0.00001 0.00001 2.06392 R29 2.61729 -0.00000 0.00004 -0.00003 0.00001 2.61730 R30 2.62873 0.00001 0.00001 0.00002 0.00002 2.62875 R31 2.04993 -0.00000 -0.00001 0.00001 0.00000 2.04993 R32 2.60154 0.00000 -0.00000 0.00001 0.00001 2.60155 R33 2.76642 0.00001 -0.00004 0.00004 0.00000 2.76642 R34 2.62181 0.00000 -0.00005 0.00003 -0.00001 2.62179 R35 2.04611 0.00000 -0.00001 0.00001 -0.00000 2.04611 R36 2.62039 -0.00001 -0.00000 -0.00002 -0.00002 2.62037 R37 2.04785 -0.00000 -0.00001 0.00000 -0.00001 2.04784 R38 2.04356 0.00001 0.00001 0.00001 0.00001 2.04358 R39 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R40 2.65407 -0.00001 -0.00001 0.00000 -0.00001 2.65406 R41 2.65309 -0.00000 -0.00005 0.00003 -0.00002 2.65307 R42 2.04277 0.00001 0.00001 0.00000 0.00001 2.04278 R43 2.61431 -0.00001 0.00002 -0.00003 -0.00001 2.61430 R44 2.05142 0.00001 0.00002 0.00000 0.00002 2.05144 R45 2.61656 0.00000 0.00003 -0.00002 0.00001 2.61658 R46 2.04941 -0.00000 0.00002 -0.00001 0.00001 2.04942 R47 2.65468 -0.00000 -0.00003 0.00001 -0.00002 2.65466 R48 2.04994 0.00000 -0.00001 0.00001 0.00001 2.04995 R49 2.65238 -0.00001 -0.00001 -0.00001 -0.00001 2.65236 R50 2.05023 0.00000 -0.00002 0.00002 0.00000 2.05023 R51 2.69011 0.00001 0.00003 -0.00000 0.00003 2.69014 A1 1.55764 0.00000 -0.00000 0.00000 0.00000 1.55764 A2 1.86475 0.00000 0.00006 -0.00003 0.00003 1.86477 A3 2.09090 0.00001 -0.00005 0.00006 0.00001 2.09090 A4 1.91197 -0.00000 -0.00002 0.00001 -0.00000 1.91197 A5 2.26764 -0.00001 0.00006 -0.00008 -0.00002 2.26762 A6 1.95113 0.00001 -0.00001 0.00001 0.00000 1.95113 A7 1.78001 0.00001 0.00003 -0.00001 0.00001 1.78003 A8 1.78521 0.00002 -0.00001 0.00003 0.00002 1.78523 A9 1.86443 0.00001 -0.00003 0.00008 0.00005 1.86447 A10 1.89863 -0.00001 0.00005 -0.00001 0.00005 1.89867 A11 1.93317 0.00000 0.00002 -0.00003 -0.00001 1.93316 A12 1.92267 0.00000 0.00002 -0.00002 -0.00000 1.92267 A13 1.91492 -0.00000 0.00006 -0.00004 0.00002 1.91494 A14 1.92897 0.00000 -0.00012 0.00002 -0.00010 1.92887 A15 1.93793 -0.00000 -0.00006 0.00004 -0.00002 1.93791 A16 1.95761 0.00000 0.00002 0.00002 0.00004 1.95764 A17 1.84966 -0.00000 0.00011 -0.00008 0.00003 1.84969 A18 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0.00030 0.00002 0.00032 1.05295 D62 -1.04073 0.00000 0.00032 -0.00001 0.00032 -1.04041 D63 1.78001 0.00001 0.00091 -0.00006 0.00085 1.78086 D64 -1.35613 -0.00000 0.00091 -0.00020 0.00071 -1.35542 D65 -2.32987 0.00001 0.00090 -0.00002 0.00089 -2.32898 D66 0.81718 0.00000 0.00090 -0.00015 0.00075 0.81793 D67 -0.24802 0.00001 0.00081 0.00002 0.00083 -0.24719 D68 2.89903 -0.00000 0.00080 -0.00011 0.00069 2.89972 D69 0.00033 -0.00000 -0.00012 -0.00006 -0.00018 0.00014 D70 3.12860 -0.00000 -0.00019 0.00000 -0.00019 3.12842 D71 -3.13134 -0.00000 0.00013 -0.00015 -0.00002 -3.13136 D72 -0.00306 -0.00000 0.00007 -0.00009 -0.00003 -0.00309 D73 -3.13127 0.00000 0.00021 -0.00004 0.00017 -3.13110 D74 0.01643 0.00000 0.00024 -0.00007 0.00017 0.01661 D75 0.00057 0.00000 -0.00004 0.00005 0.00002 0.00059 D76 -3.13491 0.00000 -0.00001 0.00002 0.00001 -3.13490 D77 3.13218 0.00000 -0.00012 0.00012 0.00000 3.13218 D78 -0.00713 0.00000 -0.00007 0.00007 -0.00000 -0.00714 D79 0.00368 0.00000 -0.00006 0.00006 0.00000 0.00368 D80 -3.13563 0.00000 -0.00001 0.00001 -0.00000 -3.13564 D81 0.00111 0.00000 0.00000 0.00002 0.00002 0.00112 D82 -3.14041 -0.00000 -0.00002 -0.00001 -0.00003 -3.14044 D83 3.13647 0.00000 -0.00003 0.00005 0.00002 3.13648 D84 -0.00505 -0.00000 -0.00004 0.00002 -0.00003 -0.00508 D85 0.00409 0.00001 0.00010 0.00017 0.00027 0.00435 D86 3.13344 0.00000 -0.00019 0.00006 -0.00013 3.13331 D87 -3.13364 0.00001 0.00015 0.00013 0.00028 -3.13336 D88 -0.00429 -0.00000 -0.00013 0.00002 -0.00012 -0.00440 D89 -3.14115 -0.00000 -0.00109 -0.00011 -0.00120 3.14084 D90 0.00008 -0.00000 -0.00108 -0.00012 -0.00120 -0.00112 D91 -0.00359 -0.00000 -0.00114 -0.00006 -0.00121 -0.00480 D92 3.13764 -0.00000 -0.00113 -0.00007 -0.00121 3.13643 D93 3.14112 0.00000 0.00002 0.00000 0.00002 3.14114 D94 -0.00180 0.00000 0.00002 0.00001 0.00003 -0.00177 D95 -0.00277 0.00000 -0.00003 0.00006 0.00003 -0.00274 D96 3.13749 0.00000 -0.00003 0.00006 0.00004 3.13753 D97 3.13978 -0.00000 0.00001 -0.00004 -0.00003 3.13975 D98 -0.00047 -0.00000 0.00001 -0.00005 -0.00004 -0.00051 D99 -0.00189 -0.00000 0.00003 -0.00001 0.00001 -0.00188 D100 3.14104 -0.00000 0.00003 -0.00002 0.00001 3.14105 D101 3.13998 -0.00000 -0.00008 -0.00001 -0.00009 3.13989 D102 -0.00158 -0.00000 -0.00017 -0.00001 -0.00017 -0.00175 D103 -0.00125 -0.00000 -0.00009 0.00000 -0.00009 -0.00134 D104 3.14037 -0.00000 -0.00018 0.00000 -0.00017 3.14020 D105 -3.13967 0.00000 0.00007 0.00001 0.00007 -3.13960 D106 0.00217 0.00000 0.00006 0.00001 0.00006 0.00224 D107 0.00157 0.00000 0.00008 -0.00000 0.00007 0.00164 D108 -3.13977 0.00000 0.00007 -0.00000 0.00006 -3.13971 D109 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D110 -3.14125 0.00000 -0.00000 -0.00000 -0.00001 -3.14125 D111 -3.14158 0.00000 0.00012 0.00000 0.00012 -3.14146 D112 0.00031 0.00000 0.00008 -0.00000 0.00008 0.00039 D113 -0.00067 -0.00000 -0.00001 -0.00000 -0.00001 -0.00069 D114 3.14090 -0.00000 -0.00002 -0.00001 -0.00003 3.14087 D115 3.14066 -0.00000 0.00000 -0.00000 -0.00000 3.14066 D116 -0.00095 -0.00000 -0.00001 -0.00001 -0.00002 -0.00097 D117 0.00087 0.00000 0.00003 -0.00001 0.00002 0.00090 D118 -3.14058 -0.00000 0.00001 -0.00002 -0.00000 -3.14058 D119 -3.14102 0.00000 0.00007 -0.00000 0.00007 -3.14095 D120 0.00072 -0.00000 0.00005 -0.00001 0.00004 0.00076 D121 -0.00056 -0.00000 -0.00004 0.00001 -0.00004 -0.00060 D122 3.14089 0.00000 -0.00003 0.00001 -0.00001 3.14088 D123 3.14105 0.00000 -0.00003 0.00002 -0.00002 3.14103 D124 -0.00068 0.00000 -0.00002 0.00002 0.00001 -0.00068 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004992 0.000006 NO RMS Displacement 0.001069 0.000004 NO Predicted change in Energy=-5.871486D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759391 -1.459116 2.590437 2 9 0 -3.560341 -1.039688 1.722503 3 9 0 -6.949639 -0.992457 -1.515257 4 8 0 -0.808421 0.394128 -1.198909 5 7 0 -2.252646 1.997103 0.863550 6 7 0 1.599895 -1.024724 0.197006 7 7 0 -2.028069 2.789431 -0.220058 8 7 0 -3.933996 3.410839 0.843904 9 7 0 8.791639 0.594012 -1.732977 10 6 0 -1.523233 -0.147159 -0.108363 11 6 0 -0.842757 -1.502859 0.248773 12 6 0 -1.424243 0.829616 1.085864 13 6 0 -2.986132 -0.387374 -0.484562 14 6 0 -0.759311 -2.411853 -0.972662 15 6 0 0.516233 -1.311466 0.857459 16 6 0 -3.939097 -0.820554 0.437591 17 6 0 -3.440591 -0.167721 -1.786769 18 6 0 2.688691 -0.896360 1.031586 19 6 0 -5.272178 -1.030974 0.126321 20 6 0 -4.767796 -0.366427 -2.153018 21 6 0 -3.395119 2.373246 1.467416 22 6 0 2.415799 -1.095300 2.366205 23 6 0 -5.662072 -0.796039 -1.184271 24 6 0 3.996817 -0.576514 0.457492 25 6 0 -3.065633 3.617107 -0.176347 26 6 0 5.138152 -0.433788 1.263418 27 6 0 4.128327 -0.406095 -0.929851 28 6 0 6.369119 -0.133308 0.708165 29 6 0 5.355033 -0.105555 -1.497367 30 6 0 6.488680 0.033407 -0.681560 31 6 0 7.753046 0.341457 -1.258627 32 1 0 -1.482499 -1.971511 1.005233 33 1 0 -0.383691 1.149424 1.192379 34 1 0 -1.749184 0.370466 2.020354 35 1 0 -0.117593 -1.966126 -1.734031 36 1 0 -1.750815 -2.572669 -1.403605 37 1 0 -0.343526 -3.383450 -0.697022 38 1 0 -1.064788 1.331271 -1.267161 39 1 0 -2.719159 0.163532 -2.526057 40 1 0 -5.976025 -1.362832 0.879197 41 1 0 -5.108928 -0.193744 -3.166996 42 1 0 -3.777812 1.872962 2.346460 43 1 0 3.089560 -1.058409 3.210383 44 1 0 -3.187306 4.401863 -0.909760 45 1 0 5.065487 -0.558790 2.339319 46 1 0 3.248604 -0.513874 -1.554849 47 1 0 7.243877 -0.025762 1.340614 48 1 0 5.445845 0.023452 -2.570773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425982 0.000000 3 F 8.746636 4.687500 0.000000 4 O 4.500189 4.261870 6.303748 0.000000 5 N 4.898975 3.416133 6.054579 2.984803 0.000000 6 N 2.573646 5.381022 8.719370 3.124373 4.941436 7 N 5.806803 4.558897 6.340510 2.860623 1.361037 8 N 6.985322 4.551784 5.835131 4.800296 2.196809 9 N 9.350093 12.929838 15.822519 9.616982 11.431835 10 C 3.770295 2.880709 5.669194 1.411821 2.464654 11 C 2.837637 3.125967 6.377015 2.386530 3.823019 12 C 3.502898 2.909040 6.373051 2.406050 1.448690 13 C 4.963184 2.371995 4.139788 2.421459 2.835690 14 C 3.988714 4.122198 6.374108 2.815516 5.004060 15 C 1.756171 4.176196 7.840331 2.982015 4.314320 16 C 5.207524 1.357377 3.592565 3.735602 3.311306 17 C 6.202216 3.617963 3.614875 2.754918 3.622411 18 C 2.543405 6.288744 9.969606 4.343992 5.728628 19 C 6.529549 2.340569 2.347368 4.869525 4.339393 20 C 7.365061 4.114716 2.357772 4.143116 4.583877 21 C 5.762650 3.426439 5.732269 4.209181 1.345876 22 C 1.710651 6.010964 10.138429 5.032299 5.797871 23 C 7.478188 3.595271 1.343859 4.997464 4.859979 24 C 3.976099 7.676289 11.130573 5.174566 6.770833 25 C 6.932095 5.053326 6.174646 4.065493 2.089676 26 C 4.688904 8.731647 12.415629 6.489240 7.790573 27 C 4.985078 8.157943 11.108908 5.008416 7.050423 28 C 6.063807 10.022204 13.530375 7.445281 8.882433 29 C 6.297792 9.524917 12.336606 6.190875 8.238439 30 C 6.764491 10.388160 13.503180 7.324306 9.091439 31 C 8.183432 11.780807 14.765301 8.561838 10.361403 32 H 2.793116 2.387508 6.099265 3.302859 4.045133 33 H 3.172646 3.894142 7.418262 2.543448 2.078385 34 H 3.156789 2.314635 6.434503 3.353990 2.058547 35 H 4.441530 4.965725 6.904545 2.516823 5.197409 36 H 4.847010 3.923896 5.434823 3.119598 5.125880 37 H 3.965712 4.657813 7.072983 3.839025 5.918655 38 H 5.098525 4.559311 6.331882 0.973970 2.528689 39 H 6.396235 4.495063 4.500554 2.337823 3.881888 40 H 6.950069 2.578977 2.611227 5.840340 5.015273 41 H 8.317835 5.198167 2.598923 4.765849 5.404023 42 H 5.634580 2.986661 5.760553 4.855294 2.130861 43 H 2.444297 6.814347 11.096015 6.061847 6.586574 44 H 7.885358 6.056272 6.604578 4.669543 3.130669 45 H 4.406371 8.661214 12.625730 6.923143 7.890853 46 H 4.926770 7.574909 10.209543 4.172603 6.512865 47 H 6.757597 10.858407 14.510216 8.453697 9.721292 48 H 7.127338 10.033636 12.481754 6.413677 8.657750 6 7 8 9 10 6 N 0.000000 7 N 5.280515 0.000000 8 N 7.121562 2.269520 0.000000 9 N 7.620126 11.143378 13.285956 0.000000 10 C 3.258420 2.981760 4.402038 10.468299 0.000000 11 C 2.489546 4.477558 5.835612 10.057126 1.558370 12 C 3.657056 2.431237 3.608340 10.600265 1.545984 13 C 4.679999 3.328654 4.133967 11.884341 1.529478 14 C 2.976257 5.406432 6.876211 10.041611 2.541540 15 C 1.301055 4.944883 6.488827 8.878263 2.539260 16 C 5.547973 4.137211 4.250858 12.991690 2.566696 17 C 5.484188 3.632430 4.468778 12.256043 2.548280 18 C 1.377853 6.115512 7.902352 6.863672 4.427312 19 C 6.872440 5.023914 4.694183 14.278954 3.858860 20 C 6.819344 4.604550 4.893311 13.599895 3.841338 21 C 6.173355 2.211244 1.325048 12.724985 3.512760 22 C 2.318643 6.444211 7.933636 7.765849 4.747466 23 C 7.395701 5.195314 4.979715 14.530764 4.325346 24 C 2.452342 6.934545 8.885161 5.399871 5.565563 25 C 6.591899 1.327968 1.355550 12.335197 4.068577 26 C 3.742420 7.996535 9.862100 4.835568 6.807202 27 C 2.836455 6.972546 9.094847 4.836497 5.716819 28 C 4.878668 8.939617 10.896493 3.515220 7.934490 29 C 4.220999 8.032599 10.204540 3.514992 7.017236 30 C 5.078557 8.963463 11.061929 2.592947 8.034420 31 C 6.468893 10.136144 12.264937 1.169388 9.360085 32 H 3.324273 4.946266 5.916549 10.937899 2.137760 33 H 3.106815 2.718194 4.223754 9.646391 2.161392 34 H 4.060478 3.308868 3.924449 11.191355 2.202368 35 H 2.750437 5.343908 7.079719 9.269774 2.815539 36 H 4.023102 5.498160 6.754253 11.012706 2.759084 37 H 3.184299 6.416357 7.837620 10.017217 3.494539 38 H 3.846431 2.037294 4.124749 9.894933 1.933582 39 H 5.242257 3.562385 4.835025 11.546115 2.715145 40 H 7.614084 5.834039 5.192211 15.124041 4.720222 41 H 7.550851 5.203410 5.519131 13.996526 4.713238 42 H 6.475838 3.238600 2.155721 13.276620 3.897458 43 H 3.361648 7.263878 8.654753 7.725348 5.755199 44 H 7.320523 2.102250 2.148258 12.596528 4.909682 45 H 4.100845 8.251032 9.949116 5.638862 7.040726 46 H 2.459310 6.366849 8.529193 5.655473 4.999723 47 H 5.844681 9.814784 11.704776 3.496663 8.886872 48 H 4.852896 8.308784 10.541149 3.495966 7.393282 11 12 13 14 15 11 C 0.000000 12 C 2.545445 0.000000 13 C 2.525103 2.527212 0.000000 14 C 1.524840 3.897023 3.048851 0.000000 15 C 1.501327 2.898594 3.862839 2.487410 0.000000 16 C 3.176243 3.076980 1.395046 3.825192 4.501916 17 C 3.560164 3.648611 1.396612 3.590009 4.894543 18 C 3.667664 4.460736 5.895879 4.266433 2.218605 19 C 4.456170 4.380539 2.452224 4.845675 5.841142 20 C 4.739832 4.806269 2.441006 4.652414 6.154432 21 C 4.798316 2.532336 3.405659 5.983196 5.408125 22 C 3.907405 4.482243 6.148894 4.791938 2.435445 23 C 5.077304 5.074984 2.795936 5.166498 6.527311 24 C 4.931851 5.635597 7.048746 5.294768 3.579748 25 C 5.597853 3.472383 4.017112 6.503968 6.179753 26 C 6.159845 6.685264 8.310330 6.610058 4.721998 27 C 5.225296 6.034992 7.128405 5.283361 4.130545 28 C 7.355125 7.861703 9.434398 7.670167 5.972154 29 C 6.588935 7.314794 8.407154 6.555877 5.514836 30 C 7.548218 8.146907 9.486197 7.654895 6.312479 31 C 8.919730 9.484597 10.791678 8.951129 7.718901 32 H 1.095964 2.802892 2.643840 2.151505 2.110078 33 H 2.852322 1.093788 3.456382 4.184637 2.641592 34 H 2.733031 1.090723 2.894644 4.204675 3.051775 35 H 2.161479 4.180349 3.504590 1.090943 2.747023 36 H 2.167813 4.228433 2.673231 1.093002 3.441301 37 H 2.163419 4.700697 4.000622 1.092179 2.729234 38 H 3.221746 2.432611 2.694024 3.767097 3.741350 39 H 3.741314 3.894413 2.131309 3.589798 4.908316 40 H 5.173731 5.056507 3.427946 5.634176 6.492498 41 H 5.619740 5.719352 3.426253 5.352969 7.006282 42 H 4.940751 2.866525 3.708175 6.203835 5.549462 43 H 4.942852 5.334102 7.142615 5.843243 3.496041 44 H 6.457929 4.455542 4.812282 7.233660 7.034300 45 H 6.337901 6.753919 8.534182 6.952074 4.843361 46 H 4.579342 5.532977 6.327199 4.472656 3.731117 47 H 8.292622 8.713947 10.397842 8.665777 6.866416 48 H 7.058752 7.824257 8.695935 6.854825 6.151086 16 17 18 19 20 16 C 0.000000 17 C 2.371176 0.000000 18 C 6.654784 6.785436 0.000000 19 C 1.385017 2.785647 8.013306 0.000000 20 C 2.757576 1.391077 8.125375 2.427222 0.000000 21 C 3.399531 4.128958 6.920478 4.112250 4.743162 22 C 6.646785 7.239123 1.376683 8.007885 8.518138 23 C 2.366365 2.385952 8.640332 1.387394 1.386639 24 C 7.939691 7.779387 1.463926 9.286037 9.147532 25 C 4.564285 4.130251 7.412336 5.154135 4.761631 26 C 9.122940 9.108747 2.503514 10.489261 10.478758 27 C 8.192985 7.621001 2.481964 9.480268 8.979906 28 C 10.334643 10.122070 3.772585 11.690344 11.500938 29 C 9.520302 8.800604 3.759037 10.790291 10.147393 30 C 10.522371 9.992616 4.270744 11.836527 11.359283 31 C 11.871548 11.217652 5.694292 13.170350 12.572689 32 H 2.771605 3.857857 4.307606 4.002345 4.831564 33 H 4.134178 4.467083 3.694674 5.457831 5.719253 34 H 2.952860 4.200558 4.719878 4.238264 5.203081 35 H 4.542265 3.778804 4.082679 5.559242 4.935481 36 H 3.353877 2.964108 5.333796 4.137330 3.811994 37 H 4.558938 4.595680 4.285795 5.523011 5.549461 38 H 3.974693 2.856818 4.933070 5.022362 4.168835 39 H 3.352594 1.084777 6.559348 3.870383 2.148704 40 H 2.153638 3.868344 8.678602 1.082752 3.412765 41 H 3.841152 2.165422 8.883953 3.401991 1.083671 42 H 3.305272 4.621871 7.156375 3.949050 5.122522 43 H 7.559562 8.270897 2.221286 8.912400 9.538499 44 H 5.445565 4.659870 8.146614 5.910657 5.174961 45 H 9.206934 9.462077 2.733730 10.582421 10.812564 46 H 7.465047 6.702160 2.673845 8.700429 8.040038 47 H 11.247491 11.133667 4.647920 12.614936 12.514064 48 H 9.891397 8.923002 4.628708 11.102349 10.229613 21 22 23 24 25 21 C 0.000000 22 C 6.826815 0.000000 23 C 4.713267 8.828785 0.000000 24 C 8.022577 2.532181 9.799884 0.000000 25 C 2.087512 7.662731 5.218550 8.238107 0.000000 26 C 8.985420 3.010805 11.080039 1.404469 9.262007 27 C 8.371013 3.777796 9.801465 1.403944 8.276894 28 C 10.109382 4.393548 12.197135 2.426331 10.191296 29 C 9.565539 4.954380 11.043161 2.426526 9.301124 30 C 10.381832 5.210682 12.189401 2.806924 10.216802 31 C 11.655087 6.609832 13.463463 4.230483 11.355396 32 H 4.769554 4.220986 4.862560 5.680576 5.927486 33 H 3.262221 3.775420 6.106931 4.765267 3.893031 34 H 2.650655 4.428902 5.190477 6.029580 4.135119 35 H 6.310435 4.897790 5.693206 4.864377 6.503061 36 H 5.950510 5.809885 4.301448 6.362672 6.445792 37 H 6.865607 4.715174 5.934564 5.296260 7.529194 38 H 3.740864 5.586062 5.066295 5.677493 3.227739 39 H 4.613847 7.203242 3.373709 7.386039 4.191463 40 H 4.578795 8.526751 2.162803 10.012678 5.863817 41 H 5.568156 9.383530 2.144744 9.808060 5.257530 42 H 1.081415 6.868173 4.810412 8.367377 3.148619 43 H 7.540906 1.080718 9.796576 2.938324 8.439005 44 H 3.132002 8.505618 5.763507 8.846764 1.080990 45 H 8.996605 2.703592 11.293915 2.164172 9.480602 46 H 7.849115 4.050467 8.922842 2.147851 7.670389 47 H 10.906858 5.050355 13.173151 3.409784 11.038916 48 H 9.999557 5.899706 11.224072 3.410283 9.544259 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.383428 2.789024 0.000000 29 C 2.788675 1.384632 2.427656 0.000000 30 C 2.413532 2.413727 1.404786 1.403570 0.000000 31 C 3.714752 3.715577 2.451312 2.450976 1.423560 32 H 6.801785 6.138115 8.069396 7.516425 8.390749 33 H 5.744768 5.223198 6.890595 6.460856 7.210175 34 H 6.975327 6.622076 8.239082 7.941716 8.676195 35 H 6.241443 4.594370 7.169447 5.785099 6.982025 36 H 7.690624 6.283534 8.737470 7.522534 8.671924 37 H 6.526302 5.377390 7.589307 6.622592 7.638991 38 H 6.927895 5.486407 7.830062 6.582672 7.686499 39 H 8.743813 7.054106 9.651171 8.143905 9.391667 40 H 11.159556 10.309507 12.407400 11.645672 12.639396 41 H 11.166416 9.506671 12.114706 10.596694 11.863116 42 H 9.272999 8.856374 10.472313 10.104375 10.860651 43 H 2.894401 4.318112 4.227577 5.310669 5.281411 44 H 9.870130 8.754161 10.700967 9.676448 10.618860 45 H 1.085573 3.404270 2.130998 3.874199 3.391443 46 H 3.394029 1.084505 3.873458 2.146409 3.400036 47 H 2.146281 3.873798 1.084785 3.410020 2.159400 48 H 3.873598 2.147787 3.410051 1.084938 2.157946 31 32 33 34 35 31 C 0.000000 32 H 9.786224 0.000000 33 H 8.536201 3.314006 0.000000 34 H 10.052111 2.566407 1.776764 0.000000 35 H 8.215711 3.060485 4.282678 4.713508 0.000000 36 H 9.941656 2.497175 4.739424 4.515035 1.773271 37 H 8.929995 2.487671 4.911048 4.842715 1.770662 38 H 8.873218 4.030710 2.558574 3.492749 3.462365 39 H 10.550124 4.307871 4.500352 4.653335 3.454113 40 H 13.998653 4.536315 6.138707 4.708795 6.443148 41 H 13.013788 5.806801 6.567810 6.206030 5.487090 42 H 12.177966 4.674112 3.657249 2.545422 6.692250 43 H 6.609068 5.157535 4.583704 5.183754 5.962970 44 H 11.674755 6.869749 4.780963 5.187092 7.117151 45 H 4.580244 6.830204 5.824689 6.885129 6.740704 46 H 4.594490 5.573335 4.848442 6.208222 3.670480 47 H 2.673978 8.946958 7.718991 9.027413 8.210341 48 H 2.673206 8.047959 7.029410 8.542090 5.967444 36 37 38 39 40 36 H 0.000000 37 H 1.771183 0.000000 38 H 3.966106 4.803527 0.000000 39 H 3.111975 4.644361 2.384403 0.000000 40 H 4.952504 6.188087 5.998774 4.953052 0.000000 41 H 4.477249 6.243721 4.721241 2.499889 4.300035 42 H 6.159168 6.977605 4.551065 5.271084 4.177962 43 H 6.856464 5.697342 6.558779 8.254763 9.365466 44 H 7.138031 8.291166 3.749847 4.560156 6.648987 45 H 8.032880 6.815826 7.359301 9.208385 11.166622 46 H 5.408854 4.676936 4.700285 6.084104 9.578053 47 H 9.742790 8.543694 8.813396 10.688735 13.295356 48 H 7.739124 6.973861 6.767432 8.166328 12.011794 41 42 43 44 45 41 H 0.000000 42 H 6.036667 0.000000 43 H 10.422755 7.516656 0.000000 44 H 5.468761 4.164974 9.283814 0.000000 45 H 11.574606 9.171555 2.216452 10.162341 0.000000 46 H 8.517620 8.383778 4.798880 8.124133 4.297398 47 H 13.150611 11.229181 4.671268 11.553251 2.454977 48 H 10.573830 10.614882 6.335950 9.821442 4.959101 46 47 48 46 H 0.000000 47 H 4.958242 0.000000 48 H 2.479655 4.305147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936140 0.0606023 0.0594365 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2103486060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= 0.000041 -0.000094 0.000060 Rot= 1.000000 -0.000054 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2723 46. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829681 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012085 0.000000854 -0.000015872 2 9 -0.000000880 -0.000003893 -0.000001223 3 9 0.000010147 0.000003542 0.000002827 4 8 0.000009293 0.000006629 0.000008425 5 7 0.000007003 -0.000011576 -0.000006308 6 7 0.000002248 0.000002706 0.000001160 7 7 0.000000925 -0.000000574 0.000007723 8 7 0.000012257 -0.000004720 -0.000002205 9 7 -0.000005080 0.000002139 0.000001585 10 6 0.000012843 -0.000006327 -0.000001804 11 6 -0.000005655 0.000005155 -0.000014495 12 6 -0.000003568 0.000009174 0.000010892 13 6 -0.000013423 0.000001014 -0.000010306 14 6 0.000001853 -0.000009733 -0.000008826 15 6 0.000005539 -0.000007740 0.000017914 16 6 -0.000010782 -0.000007262 0.000000678 17 6 -0.000001036 0.000001874 -0.000000507 18 6 -0.000015612 0.000000487 -0.000003265 19 6 0.000013668 0.000002285 0.000004833 20 6 -0.000004921 0.000000566 0.000002539 21 6 0.000002193 0.000001874 0.000014430 22 6 0.000013972 -0.000008967 0.000003465 23 6 -0.000011947 0.000002704 -0.000018957 24 6 0.000007959 0.000000340 0.000002890 25 6 -0.000017825 0.000010571 0.000005796 26 6 0.000003479 -0.000000507 -0.000001579 27 6 0.000000355 0.000002823 -0.000013704 28 6 -0.000006813 -0.000002841 0.000007112 29 6 -0.000002709 0.000001031 0.000011853 30 6 0.000000055 0.000002311 -0.000009726 31 6 0.000006346 0.000003708 0.000008506 32 1 -0.000002508 0.000000562 -0.000000061 33 1 -0.000000089 -0.000003132 0.000002295 34 1 0.000001298 -0.000003658 -0.000000655 35 1 0.000001069 0.000005662 -0.000000680 36 1 0.000001421 0.000003191 -0.000003975 37 1 -0.000000755 0.000002693 -0.000005241 38 1 -0.000002193 0.000001016 -0.000000694 39 1 0.000002716 0.000003351 0.000003345 40 1 -0.000002707 -0.000002334 -0.000004171 41 1 0.000000447 0.000004682 -0.000001852 42 1 -0.000001577 -0.000008966 0.000000501 43 1 0.000001100 -0.000005777 -0.000002598 44 1 0.000000788 0.000001983 0.000005905 45 1 -0.000000364 -0.000002918 0.000001040 46 1 0.000001293 0.000003028 0.000002354 47 1 0.000001415 -0.000001662 0.000002179 48 1 0.000000845 0.000004626 -0.000001543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018957 RMS 0.000006552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021784 RMS 0.000003405 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= -4.01D-08 DEPred=-5.87D-08 R= 6.83D-01 Trust test= 6.83D-01 RLast= 3.74D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00093 0.00252 0.00464 0.00487 0.00733 Eigenvalues --- 0.00979 0.01030 0.01307 0.01498 0.01534 Eigenvalues --- 0.01753 0.01802 0.01874 0.02031 0.02041 Eigenvalues --- 0.02112 0.02119 0.02126 0.02148 0.02171 Eigenvalues --- 0.02172 0.02191 0.02207 0.02212 0.02227 Eigenvalues --- 0.02237 0.02256 0.02260 0.02271 0.02329 Eigenvalues --- 0.02405 0.02456 0.02487 0.02673 0.02896 Eigenvalues --- 0.03556 0.03852 0.04046 0.04938 0.05106 Eigenvalues --- 0.05432 0.05630 0.05672 0.05781 0.05910 Eigenvalues --- 0.06851 0.07532 0.08292 0.09296 0.12628 Eigenvalues --- 0.14979 0.15875 0.15969 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16009 0.16010 Eigenvalues --- 0.16015 0.16031 0.16135 0.16198 0.17005 Eigenvalues --- 0.17530 0.19121 0.19635 0.21894 0.21994 Eigenvalues --- 0.22538 0.22808 0.23115 0.23451 0.23850 Eigenvalues --- 0.24120 0.24286 0.24674 0.24906 0.24966 Eigenvalues --- 0.25012 0.25162 0.25574 0.25981 0.26455 Eigenvalues --- 0.27643 0.28274 0.29131 0.29785 0.30686 Eigenvalues --- 0.31523 0.32462 0.33203 0.33766 0.34305 Eigenvalues --- 0.34387 0.34515 0.34599 0.34868 0.35267 Eigenvalues --- 0.35354 0.35380 0.35410 0.35514 0.35594 Eigenvalues --- 0.35669 0.35831 0.35896 0.36006 0.36350 Eigenvalues --- 0.36970 0.39682 0.41421 0.41953 0.42233 Eigenvalues --- 0.42955 0.43027 0.44888 0.45130 0.46149 Eigenvalues --- 0.46592 0.46733 0.47036 0.47220 0.47578 Eigenvalues --- 0.48121 0.48438 0.48612 0.51035 0.51808 Eigenvalues --- 0.52181 0.52981 0.54430 0.55800 0.59678 Eigenvalues --- 0.61557 0.64312 1.22141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.02291118D-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: 1.02971 -0.07613 0.12648 -0.04398 -0.03608 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040626 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31868 -0.00001 0.00002 -0.00008 -0.00005 3.31863 R2 3.23266 0.00001 -0.00001 0.00005 0.00003 3.23270 R3 2.56507 0.00000 0.00000 -0.00000 -0.00000 2.56507 R4 2.53953 -0.00001 0.00000 -0.00001 -0.00001 2.53951 R5 2.66795 0.00000 -0.00001 0.00001 0.00001 2.66796 R6 1.84054 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57199 0.00000 0.00000 0.00001 0.00001 2.57200 R8 2.73763 -0.00000 0.00000 -0.00002 -0.00002 2.73761 R9 2.54334 -0.00000 0.00001 -0.00002 -0.00001 2.54333 R10 2.45864 -0.00000 -0.00000 -0.00000 -0.00000 2.45864 R11 2.60376 -0.00001 0.00001 -0.00003 -0.00002 2.60375 R12 2.50950 0.00001 -0.00001 0.00002 0.00002 2.50951 R13 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R14 2.56162 -0.00001 0.00001 -0.00002 -0.00001 2.56160 R15 2.20982 -0.00000 0.00000 -0.00001 -0.00001 2.20982 R16 2.94489 -0.00000 0.00001 -0.00004 -0.00003 2.94487 R17 2.92149 0.00001 -0.00000 0.00002 0.00002 2.92150 R18 2.89029 0.00002 -0.00001 0.00006 0.00006 2.89035 R19 2.88153 0.00000 -0.00000 0.00002 0.00001 2.88154 R20 2.83710 0.00001 -0.00001 0.00002 0.00001 2.83711 R21 2.07107 0.00000 -0.00001 0.00002 0.00001 2.07109 R22 2.06696 -0.00000 0.00000 -0.00000 -0.00000 2.06696 R23 2.06117 -0.00000 -0.00000 0.00000 -0.00000 2.06117 R24 2.63625 0.00001 -0.00000 0.00002 0.00002 2.63627 R25 2.63921 -0.00000 0.00001 -0.00002 -0.00001 2.63920 R26 2.06158 -0.00000 0.00000 -0.00001 -0.00000 2.06158 R27 2.06548 -0.00000 0.00000 -0.00000 0.00000 2.06548 R28 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 R29 2.61730 -0.00001 0.00000 -0.00001 -0.00001 2.61729 R30 2.62875 0.00000 -0.00000 0.00002 0.00001 2.62877 R31 2.04993 -0.00000 -0.00000 0.00000 -0.00000 2.04993 R32 2.60155 0.00000 -0.00000 0.00001 0.00000 2.60156 R33 2.76642 0.00001 -0.00001 0.00002 0.00002 2.76644 R34 2.62179 0.00001 -0.00000 0.00002 0.00001 2.62181 R35 2.04611 0.00000 -0.00000 0.00000 0.00000 2.04611 R36 2.62037 -0.00001 0.00001 -0.00002 -0.00001 2.62035 R37 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04358 0.00000 -0.00000 0.00001 0.00001 2.04358 R39 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R40 2.65406 -0.00000 0.00000 -0.00001 -0.00000 2.65406 R41 2.65307 0.00001 -0.00000 0.00001 0.00001 2.65308 R42 2.04278 0.00000 -0.00000 0.00001 0.00001 2.04278 R43 2.61430 -0.00001 0.00000 -0.00001 -0.00001 2.61429 R44 2.05144 0.00000 -0.00000 0.00001 0.00001 2.05144 R45 2.61658 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R46 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R47 2.65466 0.00000 0.00000 0.00000 0.00000 2.65466 R48 2.04995 0.00000 -0.00000 0.00001 0.00001 2.04995 R49 2.65236 -0.00000 0.00000 -0.00001 -0.00001 2.65236 R50 2.05023 0.00000 -0.00000 0.00001 0.00001 2.05024 R51 2.69014 -0.00000 -0.00000 0.00001 0.00001 2.69014 A1 1.55764 0.00000 -0.00000 0.00001 0.00001 1.55764 A2 1.86477 0.00000 0.00001 -0.00001 0.00000 1.86477 A3 2.09090 0.00001 -0.00002 0.00006 0.00004 2.09095 A4 1.91197 -0.00000 -0.00001 0.00000 -0.00000 1.91197 A5 2.26762 -0.00001 0.00001 -0.00006 -0.00005 2.26757 A6 1.95113 0.00000 -0.00000 0.00001 0.00000 1.95114 A7 1.78003 0.00000 0.00000 0.00001 0.00001 1.78004 A8 1.78523 0.00001 -0.00001 0.00004 0.00003 1.78526 A9 1.86447 0.00000 -0.00001 0.00003 0.00002 1.86449 A10 1.89867 -0.00001 0.00000 -0.00006 -0.00005 1.89862 A11 1.93316 0.00000 0.00001 0.00002 0.00003 1.93319 A12 1.92267 -0.00000 -0.00000 -0.00000 -0.00000 1.92267 A13 1.91494 -0.00000 0.00001 -0.00002 -0.00001 1.91492 A14 1.92887 0.00000 -0.00000 0.00003 0.00002 1.92890 A15 1.93791 0.00001 -0.00001 0.00003 0.00002 1.93793 A16 1.95764 -0.00000 0.00000 -0.00000 -0.00000 1.95764 A17 1.84969 -0.00000 0.00001 -0.00003 -0.00002 1.84967 A18 1.92967 -0.00000 0.00000 -0.00001 -0.00000 1.92967 A19 1.90701 0.00000 -0.00000 0.00002 0.00001 1.90703 A20 1.87870 0.00000 -0.00000 -0.00001 -0.00001 1.87869 A21 1.93266 0.00001 0.00000 0.00001 0.00001 1.93267 A22 1.90002 -0.00000 -0.00001 0.00002 0.00001 1.90003 A23 1.87588 -0.00000 0.00001 -0.00000 0.00001 1.87588 A24 1.89745 -0.00000 -0.00000 -0.00001 -0.00001 1.89744 A25 1.95711 -0.00000 0.00000 -0.00001 -0.00001 1.95711 A26 1.89976 0.00000 0.00000 -0.00001 -0.00001 1.89975 A27 2.14070 0.00000 0.00000 -0.00000 0.00000 2.14070 A28 2.11282 0.00000 0.00001 -0.00000 0.00000 2.11283 A29 2.02962 -0.00000 -0.00001 0.00001 -0.00000 2.02961 A30 1.92588 -0.00001 0.00001 -0.00005 -0.00004 1.92584 A31 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A32 1.92728 0.00000 -0.00000 0.00001 0.00001 1.92729 A33 1.89500 0.00000 -0.00000 0.00001 0.00001 1.89500 A34 1.89195 0.00000 -0.00000 0.00002 0.00002 1.89197 A35 1.89016 0.00000 -0.00000 0.00001 0.00001 1.89017 A36 1.98682 0.00000 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A55 2.13628 -0.00000 -0.00000 0.00000 -0.00000 2.13627 A56 2.21535 0.00000 -0.00000 0.00002 0.00002 2.21537 A57 1.92810 -0.00001 0.00001 -0.00003 -0.00002 1.92807 A58 2.10428 0.00001 -0.00001 0.00004 0.00002 2.10431 A59 2.25074 0.00000 0.00000 -0.00000 -0.00000 2.25074 A60 2.06822 -0.00000 0.00001 -0.00002 -0.00001 2.06821 A61 2.08417 0.00000 -0.00000 0.00002 0.00002 2.08419 A62 2.13079 -0.00000 -0.00000 -0.00000 -0.00001 2.13078 A63 2.12155 -0.00000 0.00000 -0.00000 -0.00000 2.12155 A64 2.09180 0.00000 -0.00000 0.00000 -0.00000 2.09179 A65 2.06984 0.00000 -0.00000 0.00000 0.00000 2.06984 A66 2.01578 -0.00001 0.00000 -0.00003 -0.00003 2.01575 A67 2.11540 0.00000 -0.00000 0.00001 0.00001 2.11541 A68 2.15197 0.00000 -0.00000 0.00002 0.00002 2.15199 A69 2.11163 0.00000 -0.00000 0.00000 0.00000 2.11163 A70 2.09742 0.00000 0.00000 -0.00000 0.00000 2.09742 A71 2.07414 -0.00000 -0.00000 0.00000 -0.00000 2.07413 A72 2.11105 -0.00000 0.00001 -0.00002 -0.00001 2.11104 A73 2.07309 0.00000 0.00000 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-0.80177 D7 1.32174 -0.00000 0.00016 -0.00032 -0.00016 1.32159 D8 3.00375 -0.00000 -0.00004 0.00002 -0.00003 3.00372 D9 0.01620 -0.00000 0.00001 -0.00001 -0.00000 0.01620 D10 -1.03751 0.00000 -0.00007 0.00008 0.00001 -1.03750 D11 1.04755 0.00000 -0.00008 0.00009 0.00001 1.04756 D12 3.10257 -0.00000 -0.00008 0.00009 0.00001 3.10257 D13 1.91439 0.00000 -0.00014 0.00012 -0.00001 1.91438 D14 -2.28374 0.00000 -0.00014 0.00013 -0.00001 -2.28375 D15 -0.22872 0.00000 -0.00015 0.00013 -0.00002 -0.22873 D16 -0.02302 0.00000 -0.00002 0.00001 -0.00001 -0.02303 D17 3.12852 -0.00000 0.00005 -0.00018 -0.00012 3.12839 D18 -2.99010 -0.00000 0.00005 -0.00004 0.00001 -2.99009 D19 0.16144 -0.00000 0.00012 -0.00022 -0.00011 0.16133 D20 -0.00693 0.00000 -0.00005 0.00008 0.00002 -0.00691 D21 3.12968 0.00000 -0.00005 0.00000 -0.00005 3.12963 D22 0.00169 0.00000 0.00002 0.00004 0.00007 0.00176 D23 3.13969 -0.00000 0.00001 -0.00003 -0.00002 3.13967 D24 -0.00480 0.00000 -0.00000 0.00001 0.00001 -0.00480 D25 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1.05304 D62 -1.04041 -0.00000 0.00005 0.00003 0.00007 -1.04034 D63 1.78086 -0.00000 0.00013 -0.00007 0.00007 1.78092 D64 -1.35542 -0.00000 0.00013 0.00001 0.00014 -1.35528 D65 -2.32898 0.00000 0.00013 -0.00004 0.00009 -2.32889 D66 0.81793 0.00000 0.00013 0.00004 0.00017 0.81809 D67 -0.24719 0.00000 0.00012 -0.00002 0.00010 -0.24709 D68 2.89972 0.00000 0.00012 0.00005 0.00018 2.89990 D69 0.00014 0.00000 0.00001 -0.00001 -0.00000 0.00014 D70 3.12842 -0.00000 -0.00000 -0.00004 -0.00004 3.12838 D71 -3.13136 -0.00000 0.00004 -0.00006 -0.00002 -3.13138 D72 -0.00309 -0.00000 0.00002 -0.00008 -0.00006 -0.00315 D73 -3.13110 -0.00000 0.00001 0.00000 0.00001 -3.13108 D74 0.01661 0.00000 0.00001 0.00000 0.00001 0.01662 D75 0.00059 0.00000 -0.00001 0.00004 0.00003 0.00062 D76 -3.13490 0.00000 -0.00001 0.00004 0.00003 -3.13486 D77 3.13218 0.00000 -0.00003 0.00003 0.00000 3.13218 D78 -0.00714 -0.00000 -0.00002 0.00001 -0.00001 -0.00715 D79 0.00368 0.00000 -0.00001 0.00006 0.00004 0.00372 D80 -3.13564 0.00000 -0.00000 0.00003 0.00003 -3.13561 D81 0.00112 0.00000 -0.00000 0.00002 0.00001 0.00113 D82 -3.14044 0.00000 0.00000 -0.00001 -0.00001 -3.14045 D83 3.13648 0.00000 -0.00000 0.00002 0.00001 3.13649 D84 -0.00508 -0.00000 0.00000 -0.00001 -0.00001 -0.00509 D85 0.00435 -0.00000 0.00002 -0.00014 -0.00013 0.00423 D86 3.13331 -0.00000 -0.00010 -0.00003 -0.00013 3.13318 D87 -3.13336 -0.00000 0.00003 -0.00007 -0.00003 -3.13339 D88 -0.00440 0.00000 -0.00008 0.00005 -0.00004 -0.00444 D89 3.14084 -0.00000 -0.00065 -0.00005 -0.00071 3.14013 D90 -0.00112 -0.00000 -0.00065 -0.00005 -0.00070 -0.00182 D91 -0.00480 -0.00000 -0.00067 -0.00013 -0.00080 -0.00560 D92 3.13643 -0.00000 -0.00066 -0.00013 -0.00080 3.13563 D93 3.14114 0.00000 -0.00000 0.00001 0.00001 3.14115 D94 -0.00177 0.00000 -0.00000 0.00001 0.00001 -0.00176 D95 -0.00274 0.00000 -0.00002 0.00004 0.00002 -0.00272 D96 3.13753 0.00000 -0.00002 0.00003 0.00002 3.13755 D97 3.13975 -0.00000 0.00001 -0.00004 -0.00003 3.13972 D98 -0.00051 -0.00000 0.00001 -0.00004 -0.00003 -0.00054 D99 -0.00188 -0.00000 0.00000 -0.00002 -0.00001 -0.00189 D100 3.14105 -0.00000 0.00000 -0.00002 -0.00001 3.14104 D101 3.13989 -0.00000 -0.00004 -0.00001 -0.00004 3.13985 D102 -0.00175 -0.00000 -0.00010 -0.00001 -0.00011 -0.00186 D103 -0.00134 -0.00000 -0.00004 -0.00001 -0.00005 -0.00139 D104 3.14020 -0.00000 -0.00010 -0.00002 -0.00012 3.14008 D105 -3.13960 0.00000 0.00003 0.00001 0.00004 -3.13955 D106 0.00224 0.00000 0.00002 0.00001 0.00003 0.00227 D107 0.00164 0.00000 0.00004 0.00001 0.00005 0.00169 D108 -3.13971 0.00000 0.00003 0.00001 0.00004 -3.13967 D109 0.00008 -0.00000 0.00002 -0.00000 0.00002 0.00010 D110 -3.14125 -0.00000 -0.00001 0.00000 -0.00001 -3.14126 D111 -3.14146 0.00000 0.00007 0.00001 0.00008 -3.14138 D112 0.00039 0.00000 0.00005 0.00001 0.00006 0.00045 D113 -0.00069 -0.00000 -0.00001 -0.00001 -0.00001 -0.00070 D114 3.14087 -0.00000 -0.00001 -0.00001 -0.00002 3.14084 D115 3.14066 -0.00000 0.00000 -0.00001 -0.00000 3.14066 D116 -0.00097 -0.00000 -0.00000 -0.00001 -0.00001 -0.00098 D117 0.00090 0.00000 0.00001 0.00001 0.00002 0.00092 D118 -3.14058 -0.00000 0.00000 -0.00000 0.00000 -3.14058 D119 -3.14095 0.00000 0.00004 0.00000 0.00004 -3.14090 D120 0.00076 0.00000 0.00003 -0.00000 0.00003 0.00079 D121 -0.00060 -0.00000 -0.00002 -0.00000 -0.00002 -0.00062 D122 3.14088 0.00000 -0.00001 0.00000 -0.00000 3.14088 D123 3.14103 0.00000 -0.00001 0.00000 -0.00001 3.14102 D124 -0.00068 0.00000 -0.00000 0.00001 0.00001 -0.00067 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002644 0.000006 NO RMS Displacement 0.000406 0.000004 NO Predicted change in Energy=-9.983506D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759316 -1.459521 2.590285 2 9 0 -3.560311 -1.039559 1.722520 3 9 0 -6.949772 -0.992110 -1.515049 4 8 0 -0.808388 0.394092 -1.199023 5 7 0 -2.252429 1.997056 0.863575 6 7 0 1.599845 -1.024765 0.196951 7 7 0 -2.028001 2.789436 -0.220031 8 7 0 -3.933775 3.410779 0.844200 9 7 0 8.791569 0.594288 -1.732838 10 6 0 -1.523191 -0.147212 -0.108476 11 6 0 -0.842790 -1.502952 0.248591 12 6 0 -1.424042 0.829544 1.085766 13 6 0 -2.986155 -0.387348 -0.484601 14 6 0 -0.759331 -2.411900 -0.972885 15 6 0 0.516190 -1.311654 0.857349 16 6 0 -3.939109 -0.820438 0.437619 17 6 0 -3.440659 -0.167731 -1.786791 18 6 0 2.688624 -0.896481 1.031552 19 6 0 -5.272220 -1.030729 0.126419 20 6 0 -4.767902 -0.366344 -2.152976 21 6 0 -3.394822 2.373161 1.467603 22 6 0 2.415755 -1.095718 2.366134 23 6 0 -5.662168 -0.795812 -1.184166 24 6 0 3.996750 -0.576513 0.457503 25 6 0 -3.065570 3.617111 -0.176164 26 6 0 5.137912 -0.433036 1.263538 27 6 0 4.128425 -0.406729 -0.929905 28 6 0 6.368879 -0.132500 0.708332 29 6 0 5.355143 -0.106139 -1.497365 30 6 0 6.488629 0.033536 -0.681460 31 6 0 7.753005 0.341641 -1.258481 32 1 0 -1.482588 -1.971600 1.005017 33 1 0 -0.383465 1.149308 1.192172 34 1 0 -1.748886 0.370377 2.020281 35 1 0 -0.117495 -1.966170 -1.734150 36 1 0 -1.750813 -2.572578 -1.403932 37 1 0 -0.343671 -3.383554 -0.697264 38 1 0 -1.064813 1.331215 -1.267308 39 1 0 -2.719213 0.163420 -2.526112 40 1 0 -5.976071 -1.362493 0.879334 41 1 0 -5.109064 -0.193681 -3.166948 42 1 0 -3.777453 1.872760 2.346613 43 1 0 3.089538 -1.059050 3.210302 44 1 0 -3.187337 4.401909 -0.909519 45 1 0 5.065096 -0.557431 2.339503 46 1 0 3.248826 -0.515053 -1.554981 47 1 0 7.243506 -0.024363 1.340867 48 1 0 5.446094 0.022353 -2.570825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425897 0.000000 3 F 8.746558 4.687489 0.000000 4 O 4.500271 4.261906 6.303810 0.000000 5 N 4.898986 3.416046 6.054585 2.984804 0.000000 6 N 2.573626 5.380965 8.719402 3.124338 4.941235 7 N 5.806949 4.558802 6.340425 2.860691 1.361043 8 N 6.985252 4.551531 5.835043 4.800333 2.196796 9 N 9.350113 12.929729 15.822576 9.616871 11.431491 10 C 3.770319 2.880744 5.669222 1.411824 2.464662 11 C 2.837633 3.126039 6.377038 2.386534 3.823002 12 C 3.502920 2.909062 6.373096 2.406015 1.448682 13 C 4.963168 2.372007 4.139785 2.421511 2.835722 14 C 3.988671 4.122381 6.374269 2.815517 5.004081 15 C 1.756144 4.176172 7.840342 2.982070 4.314261 16 C 5.207456 1.357377 3.592558 3.735651 3.311284 17 C 6.202202 3.617964 3.614875 2.754989 3.622517 18 C 2.543402 6.288648 9.969603 4.343977 5.728418 19 C 6.529466 2.340567 2.347358 4.869569 4.339357 20 C 7.365032 4.114725 2.357773 4.143192 4.583977 21 C 5.762528 3.426226 5.732270 4.209186 1.345871 22 C 1.710669 6.010887 10.138413 5.032393 5.797834 23 C 7.478132 3.595281 1.343853 4.997526 4.860008 24 C 3.976109 7.676187 11.130590 5.174506 6.770553 25 C 6.932185 5.053152 6.174509 4.065583 2.089697 26 C 4.688926 8.731415 12.415523 6.488978 7.789894 27 C 4.985079 8.157971 11.109073 5.008579 7.050535 28 C 6.063822 10.021983 13.530293 7.445030 8.881783 29 C 6.297789 9.524927 12.336782 6.190990 8.238484 30 C 6.764507 10.388062 13.503238 7.324229 9.091129 31 C 8.183451 11.780713 14.765377 8.561760 10.361092 32 H 2.793104 2.387560 6.099200 3.302853 4.045108 33 H 3.172800 3.894195 7.418295 2.543369 2.078383 34 H 3.156661 2.314701 6.434605 3.353955 2.058545 35 H 4.441423 4.965900 6.904840 2.516850 5.197431 36 H 4.847000 3.924173 5.435017 3.119500 5.125891 37 H 3.965661 4.657944 7.073072 3.839054 5.918661 38 H 5.098694 4.559292 6.331820 0.973969 2.528723 39 H 6.396219 4.495050 4.500569 2.337868 3.882021 40 H 6.949980 2.578982 2.611196 5.840386 5.015210 41 H 8.317811 5.198177 2.598935 4.765923 5.404148 42 H 5.634337 2.986343 5.760513 4.855238 2.130857 43 H 2.444327 6.814277 11.095998 6.061980 6.586617 44 H 7.885498 6.056098 6.604395 4.669669 3.130693 45 H 4.406404 8.660875 12.625513 6.922743 7.889863 46 H 4.926755 7.575056 10.209828 4.173037 6.513364 47 H 6.757621 10.858118 14.510063 8.453351 9.720428 48 H 7.127335 10.033733 12.482039 6.413937 8.658049 6 7 8 9 10 6 N 0.000000 7 N 5.280461 0.000000 8 N 7.121371 2.269500 0.000000 9 N 7.620125 11.143175 13.285635 0.000000 10 C 3.258334 2.981808 4.402023 10.468173 0.000000 11 C 2.489537 4.477603 5.835555 10.057104 1.558356 12 C 3.656822 2.431265 3.608308 10.599933 1.545994 13 C 4.679980 3.328665 4.133941 11.884295 1.529509 14 C 2.976302 5.406497 6.876226 10.041632 2.541554 15 C 1.301054 4.944956 6.488739 8.878265 2.539255 16 C 5.547944 4.137152 4.250710 12.991631 2.566731 17 C 5.484197 3.632516 4.468893 12.256059 2.548302 18 C 1.377844 6.115471 7.902136 6.863686 4.427240 19 C 6.872430 5.023808 4.694001 14.278924 3.858885 20 C 6.819375 4.604593 4.893413 13.599947 3.841373 21 C 6.173099 2.211243 1.325049 12.724596 3.512735 22 C 2.318641 6.444349 7.933558 7.765867 4.747489 23 C 7.395725 5.195260 4.979661 14.530792 4.325381 24 C 2.452340 6.934428 8.884890 5.399875 5.565464 25 C 6.591838 1.327976 1.355542 12.335008 4.068617 26 C 3.742414 7.995975 9.861352 4.835584 6.806938 27 C 2.836457 6.972874 9.095047 4.836491 5.716892 28 C 4.878661 8.939081 10.895778 3.515246 7.934240 29 C 4.221000 8.032854 10.204686 3.514978 7.017277 30 C 5.078564 8.963307 11.061641 2.592947 8.034316 31 C 6.468904 10.135983 12.264652 1.169384 9.359984 32 H 3.324284 4.946280 5.916434 10.937912 2.137734 33 H 3.106537 2.718241 4.223747 9.645983 2.161394 34 H 4.060166 3.308889 3.924405 11.190944 2.202371 35 H 2.750392 5.344004 7.079793 9.269701 2.815566 36 H 4.023116 5.498149 6.754257 11.012676 2.759061 37 H 3.184457 6.416426 7.837597 10.017397 3.494546 38 H 3.846440 2.037382 4.124802 9.894849 1.933584 39 H 5.242244 3.562547 4.835235 11.546126 2.715129 40 H 7.614080 5.833899 5.191949 15.124008 4.720256 41 H 7.550893 5.203485 5.519307 13.996612 4.713268 42 H 6.475495 3.238602 2.155733 13.276171 3.897364 43 H 3.361643 7.264106 8.654753 7.725368 5.755259 44 H 7.320531 2.102267 2.148264 12.596428 4.909741 45 H 4.100840 8.250137 9.947980 5.638884 7.040341 46 H 2.459311 6.367625 8.529829 5.655463 4.999983 47 H 5.844677 9.814005 11.703781 3.496697 8.886544 48 H 4.852904 8.309336 10.541621 3.495930 7.393433 11 12 13 14 15 11 C 0.000000 12 C 2.545438 0.000000 13 C 2.525105 2.527266 0.000000 14 C 1.524846 3.897031 3.048931 0.000000 15 C 1.501335 2.898517 3.862847 2.487419 0.000000 16 C 3.176279 3.077027 1.395054 3.825345 4.501905 17 C 3.560129 3.648682 1.396605 3.590022 4.894557 18 C 3.667658 4.460507 5.895850 4.266457 2.218600 19 C 4.456206 4.380575 2.452219 4.845851 5.841136 20 C 4.739821 4.806349 2.441012 4.652478 6.154453 21 C 4.798241 2.532297 3.405660 5.983194 5.407983 22 C 3.907421 4.482189 6.148911 4.791926 2.435448 23 C 5.077327 5.075045 2.795940 5.166642 6.527326 24 C 4.931844 5.635308 7.048710 5.294806 3.579750 25 C 5.597876 3.472407 4.017106 6.504036 6.179796 26 C 6.159840 6.684681 8.310147 6.610217 4.721999 27 C 5.225279 6.034997 7.128528 5.283249 4.130546 28 C 7.355112 7.861146 9.434230 7.670302 5.972151 29 C 6.588916 7.314740 8.407260 6.555791 5.514836 30 C 7.548211 8.146599 9.486170 7.654933 6.312487 31 C 8.919724 9.484289 10.791657 8.951168 7.718913 32 H 1.095971 2.802919 2.643772 2.151526 2.110082 33 H 2.852334 1.093788 3.456425 4.184609 2.641556 34 H 2.732994 1.090722 2.894721 4.204679 3.051590 35 H 2.161455 4.180313 3.504749 1.090941 2.746965 36 H 2.167818 4.228452 2.673288 1.093002 3.441311 37 H 2.163429 4.700702 4.000650 1.092178 2.729277 38 H 3.221761 2.432628 2.694001 3.767083 3.741456 39 H 3.741221 3.894464 2.131284 3.589697 4.908308 40 H 5.173794 5.056541 3.427948 5.634390 6.492497 41 H 5.619715 5.719437 3.426257 5.352998 7.006305 42 H 4.940585 2.866457 3.708101 6.203744 5.549213 43 H 4.942872 5.334121 7.142656 5.843206 3.496043 44 H 6.457981 4.455577 4.812278 7.233756 7.034397 45 H 6.337905 6.753108 8.533881 6.952332 4.843365 46 H 4.579317 5.533280 6.327481 4.472381 3.731115 47 H 8.292615 8.713244 10.397598 8.665978 6.866418 48 H 7.058734 7.824384 8.696149 6.854655 6.151091 16 17 18 19 20 16 C 0.000000 17 C 2.371176 0.000000 18 C 6.654726 6.785443 0.000000 19 C 1.385011 2.785633 8.013259 0.000000 20 C 2.757586 1.391083 8.125394 2.427217 0.000000 21 C 3.399439 4.129081 6.920189 4.112160 4.743293 22 C 6.646747 7.239166 1.376685 8.007841 8.518173 23 C 2.366374 2.385948 8.640328 1.387400 1.386632 24 C 7.939632 7.779397 1.463935 9.285997 9.147563 25 C 4.564169 4.130356 7.412276 5.153958 4.761684 26 C 9.122748 9.108610 2.503520 10.489096 10.478653 27 C 8.193069 7.621181 2.481975 9.480365 8.980098 28 C 10.334465 10.121952 3.772588 11.690194 11.500855 29 C 9.520372 8.800778 3.759040 10.790384 10.147589 30 C 10.522324 9.992648 4.270758 11.836507 11.359346 31 C 11.871508 11.217695 5.694309 13.170339 12.572767 32 H 2.771572 3.857743 4.307620 4.002310 4.831465 33 H 4.134229 4.467129 3.694426 5.457867 5.719309 34 H 2.952953 4.200648 4.719534 4.238360 5.203199 35 H 4.542468 3.778965 4.082603 5.559493 4.935701 36 H 3.354093 2.964026 5.333805 4.137582 3.812002 37 H 4.559024 4.595642 4.285924 5.523119 5.549457 38 H 3.974664 2.856806 4.933120 5.022302 4.168810 39 H 3.352584 1.084776 6.559349 3.870369 2.148722 40 H 2.153637 3.868332 8.678553 1.082754 3.412754 41 H 3.841161 2.165429 8.883989 3.401989 1.083671 42 H 3.305103 4.621911 7.155993 3.948903 5.122585 43 H 7.559536 8.270965 2.221287 8.912359 9.538551 44 H 5.445443 4.659977 8.146632 5.910454 5.174999 45 H 9.206630 9.461820 2.733736 10.582148 10.812341 46 H 7.465261 6.702505 2.673849 8.700647 8.040376 47 H 11.247242 11.133471 4.647926 12.614716 12.513904 48 H 9.891565 8.923297 4.628717 11.102539 10.229927 21 22 23 24 25 21 C 0.000000 22 C 6.826660 0.000000 23 C 4.713292 8.828784 0.000000 24 C 8.022233 2.532191 9.799892 0.000000 25 C 2.087532 7.662830 5.218456 8.237984 0.000000 26 C 8.984650 3.010814 11.079919 1.404467 9.261401 27 C 8.371086 3.777806 9.801620 1.403947 8.277256 28 C 10.108645 4.393551 12.197034 2.426326 10.190719 29 C 9.565555 4.954381 11.043318 2.426518 9.301428 30 C 10.381470 5.210695 12.189438 2.806930 10.216655 31 C 11.654727 6.609846 13.463513 4.230491 11.355249 32 H 4.769442 4.221005 4.862499 5.680597 5.927455 33 H 3.262200 3.775442 6.106978 4.764922 3.893081 34 H 2.650604 4.428689 5.190593 6.029196 4.135131 35 H 6.310459 4.897690 5.693472 4.864310 6.503192 36 H 5.950530 5.809888 4.301615 6.362680 6.445794 37 H 6.865562 4.715192 5.934635 5.296435 7.529250 38 H 3.740900 5.586256 5.066244 5.677484 3.227839 39 H 4.614018 7.203291 3.373711 7.386043 4.191683 40 H 4.578647 8.526693 2.162798 10.012636 5.863579 41 H 5.568336 9.383580 2.144740 9.808112 5.257642 42 H 1.081418 6.867902 4.810387 8.366954 3.148641 43 H 7.540823 1.080717 9.796582 2.938329 8.439194 44 H 3.132025 8.505790 5.763378 8.846725 1.080993 45 H 8.995488 2.703603 11.293683 2.164174 9.479615 46 H 7.849577 4.050472 8.923125 2.147851 7.671214 47 H 10.905879 5.050361 13.172978 3.409783 11.038059 48 H 9.999850 5.899712 11.224336 3.410280 9.544900 26 27 28 29 30 26 C 0.000000 27 C 2.414736 0.000000 28 C 1.383422 2.789025 0.000000 29 C 2.788662 1.384630 2.427644 0.000000 30 C 2.413533 2.413735 1.404788 1.403567 0.000000 31 C 3.714757 3.715589 2.451319 2.450983 1.423562 32 H 6.801840 6.138095 8.069439 7.516410 8.390773 33 H 5.744085 5.223180 6.889941 6.460757 7.209793 34 H 6.974677 6.621954 8.238459 7.941544 8.675800 35 H 6.241469 4.594181 7.169457 5.784941 6.981966 36 H 7.690745 6.283394 8.737565 7.522410 8.671919 37 H 6.526718 5.377291 7.589689 6.622544 7.639180 38 H 6.927595 5.486712 7.829777 6.582913 7.686460 39 H 8.743662 7.054296 9.651043 8.144090 9.391696 40 H 11.159397 10.309592 12.407253 11.645752 12.639372 41 H 11.166334 9.506890 12.114649 10.596924 11.863210 42 H 9.272189 8.856328 10.471538 10.104282 10.860221 43 H 2.894412 4.318116 4.227580 5.310662 5.281418 44 H 9.869582 8.754644 10.700448 9.676881 10.618804 45 H 1.085576 3.404276 2.130994 3.874190 3.391445 46 H 3.394028 1.084504 3.873456 2.146415 3.400045 47 H 2.146280 3.873802 1.084788 3.410009 2.159398 48 H 3.873590 2.147785 3.410041 1.084942 2.157939 31 32 33 34 35 31 C 0.000000 32 H 9.786250 0.000000 33 H 8.535817 3.314086 0.000000 34 H 10.051718 2.566424 1.776758 0.000000 35 H 8.215657 3.060482 4.282559 4.713453 0.000000 36 H 9.941649 2.497229 4.739391 4.515110 1.773274 37 H 8.930185 2.487671 4.911048 4.842693 1.770668 38 H 8.873176 4.030705 2.558587 3.492764 3.462384 39 H 10.550166 4.307717 4.500370 4.653391 3.454171 40 H 13.998638 4.536321 6.138750 4.708895 6.443419 41 H 13.013902 5.806688 6.567864 6.206150 5.487294 42 H 12.177541 4.673905 3.657222 2.545336 6.692183 43 H 6.609076 5.157554 4.583824 5.183605 5.962847 44 H 11.674701 6.869734 4.781027 5.187111 7.117330 45 H 4.580248 6.830292 5.823757 6.884263 6.740804 46 H 4.594503 5.573276 4.848762 6.208350 3.670145 47 H 2.673978 8.947024 7.718180 9.026656 8.210401 48 H 2.673206 8.047927 7.029505 8.542079 5.967225 36 37 38 39 40 36 H 0.000000 37 H 1.771189 0.000000 38 H 3.965962 4.803545 0.000000 39 H 3.111715 4.644234 2.384401 0.000000 40 H 4.952819 6.188238 5.998715 4.953039 0.000000 41 H 4.477190 6.243685 4.721219 2.499916 4.300025 42 H 6.159130 6.977456 4.551056 5.271163 4.177761 43 H 6.856451 5.697308 6.559039 8.254845 9.365403 44 H 7.138033 8.291257 3.749971 4.560406 6.648712 45 H 8.033102 6.816428 7.358794 9.208111 11.166360 46 H 5.408569 4.676539 4.700952 6.084482 9.578245 47 H 9.742950 8.544202 8.812964 10.688524 13.295143 48 H 7.738913 6.973652 6.767879 8.166648 12.011963 41 42 43 44 45 41 H 0.000000 42 H 6.036781 0.000000 43 H 10.422824 7.516451 0.000000 44 H 5.468864 4.165001 9.284082 0.000000 45 H 11.574405 9.170417 2.216471 10.161390 0.000000 46 H 8.517984 8.384074 4.798878 8.125105 4.297399 47 H 13.150477 11.228185 4.671275 11.552428 2.454975 48 H 10.574186 10.615038 6.335947 9.822249 4.959095 46 47 48 46 H 0.000000 47 H 4.958243 0.000000 48 H 2.479663 4.305137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936149 0.0606032 0.0594373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2144021650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= -0.000010 0.000003 0.000028 Rot= 1.000000 -0.000019 -0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 488 434. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829683 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002198 -0.000007154 -0.000007079 2 9 0.000000567 -0.000003525 -0.000002361 3 9 0.000006341 0.000002952 -0.000000329 4 8 0.000001797 0.000000547 0.000002481 5 7 0.000002560 -0.000006765 -0.000010402 6 7 0.000003686 0.000002552 -0.000005799 7 7 0.000005691 -0.000003324 0.000004934 8 7 -0.000002075 -0.000001318 0.000003211 9 7 0.000002235 0.000001577 0.000000498 10 6 0.000006294 0.000000925 -0.000003148 11 6 -0.000005036 -0.000000854 -0.000006175 12 6 -0.000003757 0.000002336 0.000007632 13 6 -0.000002100 0.000001472 -0.000000330 14 6 0.000000578 -0.000002534 -0.000004842 15 6 -0.000000312 -0.000002139 0.000009513 16 6 -0.000005070 -0.000001513 -0.000001336 17 6 -0.000001156 0.000002477 -0.000003101 18 6 -0.000006249 -0.000005925 -0.000001598 19 6 0.000008355 -0.000000115 0.000002956 20 6 0.000001092 0.000003606 -0.000000615 21 6 -0.000003316 0.000004733 0.000007988 22 6 0.000004520 -0.000000356 0.000000139 23 6 -0.000008208 0.000000882 -0.000009599 24 6 0.000002919 -0.000000393 0.000002506 25 6 -0.000006256 -0.000001250 0.000015109 26 6 0.000000116 -0.000001625 0.000002759 27 6 0.000001084 0.000002459 -0.000006073 28 6 0.000001676 -0.000001526 0.000005809 29 6 -0.000001829 0.000002100 0.000001081 30 6 0.000000386 0.000000278 -0.000003709 31 6 -0.000004477 0.000005594 0.000008287 32 1 0.000000121 0.000000360 -0.000003275 33 1 -0.000000171 -0.000004103 0.000001332 34 1 -0.000000244 -0.000002041 0.000000880 35 1 0.000001589 0.000004064 -0.000003460 36 1 0.000001622 0.000002764 -0.000004027 37 1 -0.000000370 0.000002392 -0.000004948 38 1 -0.000001976 0.000001998 0.000000655 39 1 0.000001358 0.000004586 0.000000431 40 1 -0.000001553 -0.000001978 -0.000003932 41 1 0.000000916 0.000004772 -0.000002016 42 1 0.000000419 -0.000003617 0.000001210 43 1 -0.000000678 -0.000005157 -0.000001140 44 1 0.000000998 -0.000000258 0.000007308 45 1 -0.000000641 -0.000003411 -0.000000634 46 1 0.000001038 0.000002937 0.000000699 47 1 -0.000000454 -0.000001975 0.000001845 48 1 0.000000168 0.000004494 0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015109 RMS 0.000003891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006609 RMS 0.000001687 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.06D-08 DEPred=-9.98D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.70D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00112 0.00246 0.00466 0.00494 0.00682 Eigenvalues --- 0.00924 0.00989 0.01312 0.01475 0.01519 Eigenvalues --- 0.01752 0.01802 0.01883 0.02030 0.02042 Eigenvalues --- 0.02116 0.02125 0.02140 0.02159 0.02171 Eigenvalues --- 0.02172 0.02191 0.02207 0.02212 0.02232 Eigenvalues --- 0.02240 0.02255 0.02259 0.02272 0.02367 Eigenvalues --- 0.02401 0.02461 0.02597 0.02688 0.02904 Eigenvalues --- 0.03774 0.03895 0.04618 0.04934 0.05129 Eigenvalues --- 0.05438 0.05627 0.05672 0.05789 0.05914 Eigenvalues --- 0.06920 0.07708 0.08196 0.09283 0.12726 Eigenvalues --- 0.14816 0.15844 0.15946 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16011 Eigenvalues --- 0.16025 0.16046 0.16132 0.16212 0.17179 Eigenvalues --- 0.17483 0.19142 0.19461 0.21484 0.21998 Eigenvalues --- 0.22551 0.22769 0.22990 0.23362 0.23860 Eigenvalues --- 0.24141 0.24308 0.24698 0.24910 0.24971 Eigenvalues --- 0.25014 0.25238 0.25605 0.26047 0.27147 Eigenvalues --- 0.27784 0.28223 0.29143 0.29941 0.31038 Eigenvalues --- 0.31955 0.32266 0.33114 0.33792 0.34323 Eigenvalues --- 0.34384 0.34515 0.34596 0.34900 0.35288 Eigenvalues --- 0.35351 0.35382 0.35425 0.35528 0.35596 Eigenvalues --- 0.35669 0.35825 0.35907 0.36141 0.36399 Eigenvalues --- 0.36843 0.39714 0.41444 0.41994 0.42229 Eigenvalues --- 0.43035 0.43365 0.44896 0.45093 0.46139 Eigenvalues --- 0.46694 0.46774 0.47078 0.47289 0.47554 Eigenvalues --- 0.48011 0.48492 0.48647 0.51017 0.51610 Eigenvalues --- 0.52185 0.52988 0.54408 0.55631 0.60022 Eigenvalues --- 0.61951 0.65350 1.22495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.60327797D-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: 1.26446 -0.22348 -0.04098 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014275 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31863 -0.00000 -0.00002 -0.00002 -0.00003 3.31860 R2 3.23270 0.00000 0.00001 0.00001 0.00002 3.23271 R3 2.56507 0.00000 -0.00000 -0.00000 -0.00000 2.56507 R4 2.53951 -0.00001 -0.00000 -0.00001 -0.00001 2.53950 R5 2.66796 -0.00000 0.00000 0.00000 0.00000 2.66796 R6 1.84053 0.00000 -0.00000 0.00000 -0.00000 1.84053 R7 2.57200 -0.00001 0.00000 -0.00001 -0.00001 2.57199 R8 2.73761 -0.00000 -0.00000 -0.00001 -0.00001 2.73760 R9 2.54333 0.00001 -0.00000 0.00001 0.00000 2.54333 R10 2.45864 0.00000 -0.00000 0.00001 0.00001 2.45864 R11 2.60375 -0.00000 -0.00001 -0.00000 -0.00001 2.60374 R12 2.50951 0.00000 0.00000 0.00001 0.00001 2.50952 R13 2.50398 -0.00000 0.00000 -0.00000 -0.00000 2.50398 R14 2.56160 -0.00000 -0.00000 -0.00001 -0.00001 2.56159 R15 2.20982 0.00000 -0.00000 0.00000 -0.00000 2.20982 R16 2.94487 -0.00000 -0.00001 -0.00000 -0.00001 2.94486 R17 2.92150 0.00000 0.00000 0.00001 0.00001 2.92152 R18 2.89035 0.00000 0.00002 -0.00000 0.00001 2.89037 R19 2.88154 0.00000 0.00000 0.00000 0.00001 2.88155 R20 2.83711 0.00000 0.00000 0.00001 0.00001 2.83712 R21 2.07109 -0.00000 0.00000 -0.00000 0.00000 2.07109 R22 2.06696 -0.00000 -0.00000 -0.00000 -0.00000 2.06696 R23 2.06117 -0.00000 0.00000 0.00000 0.00000 2.06117 R24 2.63627 0.00000 0.00000 0.00000 0.00001 2.63628 R25 2.63920 0.00000 -0.00001 -0.00000 -0.00001 2.63919 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06392 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R29 2.61729 -0.00000 -0.00000 -0.00001 -0.00001 2.61728 R30 2.62877 -0.00000 0.00000 -0.00000 0.00000 2.62877 R31 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R32 2.60156 -0.00000 0.00000 -0.00000 0.00000 2.60156 R33 2.76644 0.00000 0.00000 0.00000 0.00001 2.76644 R34 2.62181 0.00001 0.00000 0.00001 0.00001 2.62182 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62035 0.00000 -0.00000 0.00000 -0.00000 2.62035 R37 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R38 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R39 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R40 2.65406 0.00000 -0.00000 -0.00000 -0.00000 2.65406 R41 2.65308 0.00000 0.00000 0.00001 0.00001 2.65308 R42 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R43 2.61429 -0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.05144 -0.00000 0.00000 -0.00000 0.00000 2.05144 R45 2.61657 -0.00000 -0.00000 -0.00001 -0.00001 2.61657 R46 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R47 2.65466 0.00000 0.00000 0.00001 0.00001 2.65467 R48 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R49 2.65236 0.00000 -0.00000 0.00000 -0.00000 2.65236 R50 2.05024 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.69014 -0.00000 0.00000 -0.00001 -0.00000 2.69014 A1 1.55764 0.00000 0.00000 0.00000 0.00001 1.55765 A2 1.86477 -0.00000 0.00000 -0.00000 -0.00000 1.86477 A3 2.09095 0.00000 0.00001 0.00001 0.00002 2.09097 A4 1.91197 0.00000 -0.00000 0.00001 0.00001 1.91197 A5 2.26757 -0.00000 -0.00001 -0.00001 -0.00002 2.26755 A6 1.95114 -0.00000 0.00000 -0.00001 -0.00001 1.95113 A7 1.78004 -0.00000 0.00000 -0.00002 -0.00001 1.78003 A8 1.78526 -0.00000 0.00001 -0.00001 -0.00000 1.78526 A9 1.86449 0.00000 0.00001 0.00001 0.00002 1.86451 A10 1.89862 0.00000 -0.00001 0.00001 -0.00000 1.89862 A11 1.93319 -0.00000 0.00001 -0.00002 -0.00001 1.93318 A12 1.92267 0.00000 -0.00000 0.00001 0.00001 1.92267 A13 1.91492 -0.00000 -0.00000 -0.00001 -0.00001 1.91491 A14 1.92890 0.00000 0.00000 -0.00000 -0.00000 1.92890 A15 1.93793 0.00000 0.00001 0.00001 0.00002 1.93795 A16 1.95764 0.00000 0.00000 0.00001 0.00001 1.95765 A17 1.84967 -0.00000 -0.00001 -0.00001 -0.00001 1.84965 A18 1.92967 -0.00000 0.00000 -0.00002 -0.00001 1.92965 A19 1.90703 0.00000 0.00000 0.00001 0.00001 1.90704 A20 1.87869 0.00000 -0.00000 -0.00000 -0.00001 1.87868 A21 1.93267 0.00000 0.00000 -0.00000 -0.00000 1.93267 A22 1.90003 0.00000 0.00000 0.00001 0.00002 1.90005 A23 1.87588 -0.00000 0.00000 -0.00001 -0.00000 1.87588 A24 1.89744 -0.00000 0.00000 -0.00003 -0.00003 1.89741 A25 1.95711 0.00000 -0.00001 0.00002 0.00002 1.95713 A26 1.89975 0.00000 -0.00000 -0.00000 -0.00000 1.89975 A27 2.14070 -0.00000 -0.00000 -0.00000 -0.00000 2.14070 A28 2.11283 -0.00000 0.00000 -0.00001 -0.00001 2.11282 A29 2.02961 0.00000 -0.00000 0.00001 0.00001 2.02962 A30 1.92584 -0.00000 -0.00001 -0.00001 -0.00002 1.92582 A31 1.93252 0.00000 -0.00000 0.00000 0.00000 1.93252 A32 1.92729 -0.00000 0.00000 -0.00001 -0.00000 1.92729 A33 1.89500 0.00000 0.00000 0.00000 0.00000 1.89501 A34 1.89197 0.00000 0.00001 0.00000 0.00001 1.89198 A35 1.89017 0.00000 0.00000 0.00000 0.00001 1.89017 A36 1.98683 0.00000 0.00000 0.00001 0.00001 1.98684 A37 2.11146 0.00000 0.00000 0.00001 0.00001 2.11148 A38 2.18488 -0.00000 -0.00000 -0.00002 -0.00002 2.18486 A39 2.07745 -0.00000 0.00000 -0.00000 0.00000 2.07745 A40 2.04518 0.00000 0.00000 0.00001 0.00001 2.04519 A41 2.16048 -0.00000 -0.00000 -0.00001 -0.00001 2.16047 A42 2.13352 0.00000 0.00000 -0.00000 0.00000 2.13352 A43 2.05673 -0.00000 -0.00001 -0.00001 -0.00001 2.05672 A44 2.09292 0.00000 0.00001 0.00001 0.00001 2.09293 A45 2.00106 0.00000 0.00000 0.00001 0.00001 2.00107 A46 2.08166 0.00000 -0.00000 0.00000 0.00000 2.08166 A47 2.20047 -0.00000 0.00000 -0.00001 -0.00001 2.20045 A48 2.04550 0.00000 0.00000 0.00000 0.00001 2.04551 A49 2.11294 0.00000 0.00000 0.00001 0.00001 2.11295 A50 2.12474 -0.00000 -0.00000 -0.00001 -0.00002 2.12472 A51 2.06647 -0.00000 -0.00000 -0.00000 -0.00001 2.06647 A52 2.12226 0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09446 0.00000 0.00000 0.00001 0.00001 2.09447 A54 1.93150 0.00000 -0.00000 0.00000 -0.00000 1.93149 A55 2.13627 -0.00000 0.00000 -0.00000 -0.00000 2.13627 A56 2.21537 -0.00000 0.00000 0.00000 0.00000 2.21537 A57 1.92807 -0.00000 -0.00001 -0.00001 -0.00002 1.92806 A58 2.10431 0.00000 0.00001 0.00001 0.00001 2.10432 A59 2.25074 0.00000 -0.00000 0.00000 0.00000 2.25074 A60 2.06821 -0.00000 -0.00000 -0.00001 -0.00001 2.06820 A61 2.08419 0.00000 0.00001 0.00001 0.00001 2.08420 A62 2.13078 -0.00000 -0.00000 0.00000 -0.00000 2.13078 A63 2.12155 -0.00000 0.00000 -0.00001 -0.00001 2.12154 A64 2.09179 0.00000 -0.00000 0.00000 -0.00000 2.09179 A65 2.06984 0.00000 -0.00000 0.00001 0.00001 2.06985 A66 2.01575 0.00001 -0.00001 0.00002 0.00001 2.01576 A67 2.11541 -0.00000 0.00000 -0.00002 -0.00001 2.11539 A68 2.15199 -0.00000 0.00000 -0.00000 0.00000 2.15199 A69 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A70 2.09742 0.00000 -0.00000 -0.00000 -0.00000 2.09742 A71 2.07413 0.00000 -0.00000 0.00000 0.00000 2.07414 A72 2.11104 -0.00000 -0.00000 -0.00000 -0.00001 2.11103 A73 2.07309 0.00000 -0.00000 0.00000 -0.00000 2.07309 A74 2.09906 0.00000 0.00000 0.00000 0.00001 2.09907 A75 2.09274 -0.00000 0.00000 -0.00001 -0.00000 2.09274 A76 2.10024 0.00000 0.00000 0.00000 0.00000 2.10025 A77 2.09020 0.00000 -0.00000 0.00000 -0.00000 2.09020 A78 2.09306 -0.00000 0.00001 -0.00000 0.00000 2.09306 A79 2.10072 0.00000 -0.00000 -0.00000 -0.00000 2.10072 A80 2.08940 0.00000 -0.00000 0.00000 -0.00000 2.08940 A81 2.08806 0.00000 -0.00001 0.00001 0.00000 2.08806 A82 2.09705 -0.00000 0.00000 -0.00001 -0.00000 2.09705 A83 2.09807 -0.00000 0.00000 -0.00000 0.00000 2.09808 A84 3.14189 0.00000 0.00001 0.00003 0.00005 3.14194 A85 3.14208 0.00000 -0.00001 0.00011 0.00009 3.14218 D1 0.00791 0.00000 -0.00001 0.00003 0.00002 0.00794 D2 -3.12886 0.00000 0.00001 -0.00002 -0.00001 -3.12887 D3 -0.00649 -0.00000 0.00002 -0.00005 -0.00003 -0.00652 D4 -3.13667 -0.00000 0.00003 -0.00001 0.00002 -3.13665 D5 -2.87686 -0.00000 -0.00003 -0.00015 -0.00017 -2.87703 D6 -0.80177 -0.00000 -0.00003 -0.00013 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-0.00000 -0.00000 -0.00001 -0.00099 D117 0.00092 -0.00000 0.00001 -0.00001 0.00000 0.00092 D118 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14090 -0.00000 0.00001 -0.00000 0.00001 -3.14089 D120 0.00079 -0.00000 0.00001 -0.00000 0.00001 0.00079 D121 -0.00062 0.00000 -0.00001 0.00000 -0.00000 -0.00062 D122 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D123 3.14102 0.00000 -0.00000 0.00000 -0.00000 3.14102 D124 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00066 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000650 0.000006 NO RMS Displacement 0.000143 0.000004 NO Predicted change in Energy=-3.159298D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759305 -1.459772 2.590204 2 9 0 -3.560255 -1.039421 1.722549 3 9 0 -6.949811 -0.992066 -1.514916 4 8 0 -0.808417 0.394073 -1.199151 5 7 0 -2.252381 1.997061 0.863511 6 7 0 1.599824 -1.024736 0.196925 7 7 0 -2.028142 2.789384 -0.220171 8 7 0 -3.933707 3.410810 0.844403 9 7 0 8.791568 0.594321 -1.732741 10 6 0 -1.523172 -0.147207 -0.108560 11 6 0 -0.842800 -1.502957 0.248503 12 6 0 -1.423957 0.829575 1.085662 13 6 0 -2.986162 -0.387322 -0.484624 14 6 0 -0.759310 -2.411907 -0.972974 15 6 0 0.516173 -1.311699 0.857305 16 6 0 -3.939094 -0.820347 0.437653 17 6 0 -3.440694 -0.167772 -1.786812 18 6 0 2.688601 -0.896546 1.031534 19 6 0 -5.272212 -1.030623 0.126496 20 6 0 -4.767949 -0.366388 -2.152958 21 6 0 -3.394638 2.373228 1.467764 22 6 0 2.415746 -1.095908 2.366100 23 6 0 -5.662195 -0.795779 -1.184099 24 6 0 3.996734 -0.576528 0.457517 25 6 0 -3.065692 3.617084 -0.176127 26 6 0 5.137843 -0.432905 1.263599 27 6 0 4.128458 -0.406844 -0.929904 28 6 0 6.368816 -0.132339 0.708430 29 6 0 5.355184 -0.106223 -1.497323 30 6 0 6.488620 0.033589 -0.681375 31 6 0 7.753004 0.341730 -1.258356 32 1 0 -1.482628 -1.971589 1.004916 33 1 0 -0.383372 1.149344 1.191968 34 1 0 -1.748715 0.370433 2.020219 35 1 0 -0.117385 -1.966199 -1.734178 36 1 0 -1.750768 -2.572513 -1.404099 37 1 0 -0.343733 -3.383586 -0.697325 38 1 0 -1.064949 1.331159 -1.267529 39 1 0 -2.719249 0.163323 -2.526161 40 1 0 -5.976060 -1.362334 0.879440 41 1 0 -5.109129 -0.193786 -3.166935 42 1 0 -3.777109 1.872864 2.346863 43 1 0 3.089540 -1.059343 3.210264 44 1 0 -3.187586 4.401844 -0.909501 45 1 0 5.064973 -0.557194 2.339573 46 1 0 3.248894 -0.515272 -1.555008 47 1 0 7.243405 -0.024085 1.340998 48 1 0 5.446180 0.022187 -2.570791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425846 0.000000 3 F 8.746497 4.687485 0.000000 4 O 4.500411 4.261907 6.303794 0.000000 5 N 4.899123 3.415948 6.054555 2.984825 0.000000 6 N 2.573618 5.380907 8.719388 3.124368 4.941162 7 N 5.807184 4.558649 6.340233 2.860707 1.361039 8 N 6.985323 4.551391 5.835117 4.800443 2.196795 9 N 9.350102 12.929643 15.822613 9.616887 11.431405 10 C 3.770391 2.880749 5.669219 1.411824 2.464661 11 C 2.837634 3.126058 6.377008 2.386547 3.822993 12 C 3.503054 2.909044 6.373103 2.406018 1.448675 13 C 4.963188 2.372010 4.139774 2.421508 2.835698 14 C 3.988607 4.122482 6.374319 2.815508 5.004091 15 C 1.756126 4.176128 7.840313 2.982148 4.314258 16 C 5.207426 1.357377 3.592552 3.735650 3.311214 17 C 6.202219 3.617967 3.614871 2.754977 3.622540 18 C 2.543395 6.288570 9.969579 4.344051 5.728394 19 C 6.529411 2.340568 2.347352 4.869555 4.339290 20 C 7.365026 4.114736 2.357772 4.143181 4.584000 21 C 5.762551 3.426152 5.732438 4.209279 1.345873 22 C 1.710678 6.010818 10.138379 5.032523 5.797900 23 C 7.478095 3.595291 1.343846 4.997514 4.859989 24 C 3.976106 7.676109 11.130589 5.174561 6.770498 25 C 6.932362 5.052979 6.174383 4.065669 2.089688 26 C 4.688915 8.731288 12.415481 6.488993 7.789751 27 C 4.985079 8.157939 11.109130 5.008662 7.050547 28 C 6.063808 10.021860 13.530271 7.445042 8.881635 29 C 6.297783 9.524887 12.336852 6.191056 8.238470 30 C 6.764496 10.387978 13.503266 7.324260 9.091040 31 C 8.183437 11.780628 14.765418 8.561785 10.360993 32 H 2.793091 2.387566 6.099107 3.302852 4.045083 33 H 3.173051 3.894200 7.418287 2.543334 2.078390 34 H 3.156690 2.314729 6.434671 3.353962 2.058536 35 H 4.441321 4.966008 6.905002 2.516875 5.197463 36 H 4.846969 3.924352 5.435084 3.119401 5.125883 37 H 3.965551 4.657994 7.073054 3.839071 5.918657 38 H 5.098950 4.559251 6.331680 0.973969 2.528784 39 H 6.396246 4.495044 4.500577 2.337837 3.882066 40 H 6.949916 2.578996 2.611174 5.840380 5.015133 41 H 8.317805 5.198189 2.598947 4.765908 5.404194 42 H 5.634246 2.986335 5.760833 4.855324 2.130857 43 H 2.444343 6.814210 11.095964 6.062130 6.586727 44 H 7.885709 6.055900 6.604175 4.669751 3.130680 45 H 4.406387 8.660705 12.625420 6.922729 7.889655 46 H 4.926755 7.575066 10.209923 4.173166 6.513454 47 H 6.757608 10.857972 14.510018 8.453345 9.720236 48 H 7.127333 10.033726 12.482154 6.414022 8.658084 6 7 8 9 10 6 N 0.000000 7 N 5.280494 0.000000 8 N 7.121324 2.269508 0.000000 9 N 7.620114 11.143262 13.285590 0.000000 10 C 3.258294 2.981781 4.402079 10.468127 0.000000 11 C 2.489532 4.477597 5.835572 10.057085 1.558350 12 C 3.656717 2.431274 3.608299 10.599797 1.545999 13 C 4.679966 3.328543 4.134000 11.884290 1.529517 14 C 2.976310 5.406484 6.876313 10.041610 2.541566 15 C 1.301057 4.945035 6.488735 8.878255 2.539264 16 C 5.547913 4.136983 4.250666 12.991599 2.566738 17 C 5.484198 3.632415 4.469072 12.256098 2.548303 18 C 1.377838 6.115595 7.902107 6.863680 4.427228 19 C 6.872400 5.023607 4.693965 14.278904 3.858883 20 C 6.819378 4.604466 4.893604 13.600002 3.841378 21 C 6.172993 2.211249 1.325047 12.724439 3.512802 22 C 2.318644 6.444566 7.933576 7.765853 4.747531 23 C 7.395713 5.195084 4.979747 14.530818 4.325384 24 C 2.452341 6.934534 8.884843 5.399866 5.565439 25 C 6.591866 1.327982 1.355537 12.335102 4.068638 26 C 3.742410 7.996002 9.861180 4.835593 6.806875 27 C 2.836463 6.973042 9.095117 4.836473 5.716899 28 C 4.878657 8.939109 10.895613 3.515263 7.934177 29 C 4.221003 8.033004 10.204739 3.514957 7.017273 30 C 5.078562 8.963390 11.061579 2.592944 8.034278 31 C 6.468902 10.136057 12.264585 1.169384 9.359942 32 H 3.324288 4.946240 5.916399 10.937905 2.137719 33 H 3.106413 2.718297 4.223731 9.645802 2.161380 34 H 4.060001 3.308890 3.924363 11.190728 2.202390 35 H 2.750331 5.344041 7.079944 9.269612 2.815600 36 H 4.023104 5.498051 6.754342 11.012616 2.759045 37 H 3.184536 6.416422 7.837643 10.017462 3.494548 38 H 3.846542 2.037429 4.124921 9.894963 1.933583 39 H 5.242240 3.562501 4.835471 11.546177 2.715111 40 H 7.614054 5.833692 5.191853 15.123981 4.720263 41 H 7.550900 5.203383 5.519561 13.996693 4.713271 42 H 6.475317 3.238605 2.155733 13.275899 3.897438 43 H 3.361645 7.264382 8.654799 7.725350 5.755318 44 H 7.320604 2.102263 2.148260 12.596630 4.909750 45 H 4.100828 8.250100 9.947704 5.638904 7.040248 46 H 2.459320 6.367860 8.530008 5.655442 5.000029 47 H 5.844674 9.813992 11.703544 3.496728 8.886464 48 H 4.852912 8.309530 10.541755 3.495896 7.393453 11 12 13 14 15 11 C 0.000000 12 C 2.545444 0.000000 13 C 2.525097 2.527276 0.000000 14 C 1.524850 3.897043 3.048984 0.000000 15 C 1.501342 2.898501 3.862848 2.487415 0.000000 16 C 3.176282 3.077023 1.395057 3.825435 4.501881 17 C 3.560095 3.648704 1.396602 3.590027 4.894560 18 C 3.667652 4.460444 5.895845 4.266435 2.218593 19 C 4.456194 4.380571 2.452209 4.845932 5.841103 20 C 4.739789 4.806379 2.441012 4.652493 6.154449 21 C 4.798258 2.532281 3.405775 5.983283 5.407938 22 C 3.907433 4.482224 6.148930 4.791894 2.435448 23 C 5.077304 5.075062 2.795935 5.166693 6.527306 24 C 4.931840 5.635210 7.048707 5.294797 3.579751 25 C 5.597890 3.472406 4.017058 6.504082 6.179857 26 C 6.159831 6.684514 8.310103 6.610228 4.721990 27 C 5.225277 6.034945 7.128568 5.283220 4.130555 28 C 7.355103 7.860973 9.434194 7.670315 5.972143 29 C 6.588914 7.314662 8.407296 6.555772 5.514841 30 C 7.548204 8.146465 9.486168 7.654932 6.312485 31 C 8.919716 9.484146 10.791657 8.951170 7.718910 32 H 1.095973 2.802942 2.643719 2.151538 2.110083 33 H 2.852350 1.093787 3.456417 4.184592 2.641574 34 H 2.732992 1.090722 2.894772 4.204704 3.051500 35 H 2.161445 4.180309 3.504871 1.090942 2.746916 36 H 2.167821 4.228466 2.673330 1.093001 3.441311 37 H 2.163429 4.700708 4.000659 1.092176 2.729290 38 H 3.221787 2.432690 2.693915 3.767057 3.741599 39 H 3.741164 3.894476 2.131273 3.589646 4.908308 40 H 5.173800 5.056543 3.427945 5.634493 6.492467 41 H 5.619671 5.719471 3.426257 5.352985 7.006301 42 H 4.940592 2.866427 3.708282 6.203845 5.549099 43 H 4.942886 5.334191 7.142686 5.843163 3.496043 44 H 6.457992 4.455577 4.812192 7.233792 7.034486 45 H 6.337888 6.752898 8.533799 6.952352 4.843344 46 H 4.579316 5.533289 6.327560 4.472325 3.731128 47 H 8.292607 8.713042 10.397542 8.666003 6.866409 48 H 7.058737 7.824341 8.696217 6.854629 6.151103 16 17 18 19 20 16 C 0.000000 17 C 2.371182 0.000000 18 C 6.654686 6.785458 0.000000 19 C 1.385005 2.785628 8.013215 0.000000 20 C 2.757598 1.391085 8.125405 2.427221 0.000000 21 C 3.399483 4.129294 6.920081 4.112236 4.743533 22 C 6.646716 7.239199 1.376685 8.007795 8.518190 23 C 2.366381 2.385943 8.640311 1.387407 1.386629 24 C 7.939597 7.779423 1.463939 9.285964 9.147590 25 C 4.564027 4.130383 7.412367 5.153784 4.761679 26 C 9.122668 9.108600 2.503518 10.489018 10.478645 27 C 8.193082 7.621254 2.481982 9.480384 8.980176 28 C 10.334393 10.121955 3.772584 11.690128 11.500864 29 C 9.520383 8.800855 3.759041 10.790405 10.147678 30 C 10.522293 9.992688 4.270755 11.836485 11.359397 31 C 11.871479 11.217741 5.694304 13.170323 12.572828 32 H 2.771529 3.857658 4.307619 4.002247 4.831374 33 H 4.134227 4.467118 3.694377 5.457861 5.719309 34 H 2.953004 4.200708 4.719375 4.238417 5.203277 35 H 4.542608 3.779086 4.082509 5.559645 4.935840 36 H 3.354237 2.963967 5.333777 4.137718 3.811976 37 H 4.559056 4.595608 4.285950 5.523135 5.549418 38 H 3.974585 2.856678 4.933305 5.022189 4.168676 39 H 3.352584 1.084778 6.559372 3.870364 2.148731 40 H 2.153637 3.868328 8.678504 1.082755 3.412752 41 H 3.841174 2.165431 8.884008 3.401997 1.083672 42 H 3.305254 4.622190 7.155776 3.949126 5.122929 43 H 7.559509 8.271011 2.221288 8.912314 9.538578 44 H 5.445260 4.659949 8.146786 5.910216 5.174918 45 H 9.206507 9.461769 2.733728 10.582024 10.812289 46 H 7.465316 6.702617 2.673854 8.700706 8.040490 47 H 11.247149 11.133455 4.647924 12.614626 12.513894 48 H 9.891611 8.923409 4.628721 11.102599 10.230055 21 22 23 24 25 21 C 0.000000 22 C 6.826601 0.000000 23 C 4.713470 8.828767 0.000000 24 C 8.022097 2.532186 9.799892 0.000000 25 C 2.087524 7.662987 5.218352 8.238067 0.000000 26 C 8.984392 3.010795 11.079879 1.404466 9.261382 27 C 8.371056 3.777808 9.801672 1.403951 8.277437 28 C 10.108387 4.393529 12.197010 2.426321 10.190709 29 C 9.565500 4.954373 11.043380 2.426514 9.301597 30 C 10.381305 5.210678 12.189459 2.806923 10.216731 31 C 11.654554 6.609826 13.463543 4.230482 11.355322 32 H 4.769429 4.221014 4.862416 5.680603 5.927412 33 H 3.262159 3.775554 6.106977 4.764807 3.893104 34 H 2.650559 4.428603 5.190668 6.029009 4.135106 35 H 6.310582 4.897595 5.693627 4.864225 6.503313 36 H 5.950652 5.809871 4.301679 6.362653 6.445778 37 H 6.865605 4.715163 5.934621 5.296497 7.529281 38 H 3.741013 5.586515 5.066113 5.677648 3.227937 39 H 4.614246 7.203337 3.373713 7.386078 4.191795 40 H 4.578678 8.526637 2.162796 10.012598 5.863366 41 H 5.568615 9.383605 2.144742 9.808154 5.257689 42 H 1.081418 6.867710 4.810706 8.366707 3.148634 43 H 7.540783 1.080716 9.796568 2.938321 8.439400 44 H 3.132018 8.506008 5.763192 8.846885 1.080992 45 H 8.995134 2.703575 11.293596 2.164173 9.479506 46 H 7.849656 4.050477 8.923215 2.147853 7.671484 47 H 10.905555 5.050339 13.172932 3.409781 11.037991 48 H 9.999869 5.899709 11.224437 3.410279 9.545138 26 27 28 29 30 26 C 0.000000 27 C 2.414745 0.000000 28 C 1.383420 2.789031 0.000000 29 C 2.788665 1.384627 2.427649 0.000000 30 C 2.413533 2.413735 1.404792 1.403567 0.000000 31 C 3.714753 3.715585 2.451319 2.450981 1.423560 32 H 6.801845 6.138098 8.069444 7.516413 8.390776 33 H 5.743906 5.223090 6.889744 6.460632 7.209619 34 H 6.974417 6.621823 8.238196 7.941390 8.675584 35 H 6.241400 4.594086 7.169392 5.784861 6.981895 36 H 7.690741 6.283334 8.737556 7.522355 8.671887 37 H 6.526822 5.377321 7.589800 6.622594 7.639266 38 H 6.927709 5.486905 7.829886 6.583083 7.686591 39 H 8.743664 7.054376 9.651058 8.144178 9.391748 40 H 11.159312 10.309605 12.407179 11.645767 12.639343 41 H 11.166344 9.506983 12.114679 10.597033 11.863284 42 H 9.271807 8.856199 10.471156 10.104124 10.859943 43 H 2.894386 4.318113 4.227549 5.310646 5.281392 44 H 9.869646 8.754907 10.700529 9.677144 10.618976 45 H 1.085577 3.404283 2.130994 3.874193 3.391448 46 H 3.394033 1.084502 3.873461 2.146417 3.400046 47 H 2.146280 3.873809 1.084789 3.410014 2.159402 48 H 3.873594 2.147783 3.410048 1.084944 2.157941 31 32 33 34 35 31 C 0.000000 32 H 9.786252 0.000000 33 H 8.535628 3.314148 0.000000 34 H 10.051494 2.566459 1.776756 0.000000 35 H 8.215592 3.060482 4.282486 4.713447 0.000000 36 H 9.941616 2.497270 4.739363 4.515184 1.773277 37 H 8.930278 2.487657 4.911054 4.842693 1.770673 38 H 8.873294 4.030708 2.558658 3.492823 3.462399 39 H 10.550224 4.307620 4.500338 4.653429 3.454244 40 H 13.998613 4.536283 6.138758 4.708960 6.443580 41 H 13.013989 5.806585 6.567862 6.206230 5.487417 42 H 12.177253 4.673894 3.657146 2.545266 6.692300 43 H 6.609044 5.157565 4.583986 5.183548 5.962739 44 H 11.674875 6.869681 4.781061 5.187088 7.117457 45 H 4.580247 6.830293 5.823550 6.883954 6.740740 46 H 4.594503 5.573273 4.848730 6.208286 3.670031 47 H 2.673978 8.947032 7.717958 9.026361 8.210344 48 H 2.673205 8.047932 7.029404 8.541965 5.967148 36 37 38 39 40 36 H 0.000000 37 H 1.771191 0.000000 38 H 3.965811 4.803551 0.000000 39 H 3.111556 4.644167 2.384262 0.000000 40 H 4.952996 6.188275 5.998615 4.953035 0.000000 41 H 4.477111 6.243621 4.721079 2.499929 4.300026 42 H 6.159314 6.977493 4.551163 5.271429 4.177944 43 H 6.856428 5.697255 6.559337 8.254908 9.365342 44 H 7.137978 8.291286 3.750050 4.560481 6.648431 45 H 8.033114 6.816549 7.358873 9.208074 11.166228 46 H 5.408478 4.676517 4.701191 6.084600 9.578299 47 H 9.742956 8.544336 8.813050 10.688523 13.295044 48 H 7.738844 6.973683 6.768066 8.166771 12.012017 41 42 43 44 45 41 H 0.000000 42 H 6.037159 0.000000 43 H 10.422861 7.516260 0.000000 44 H 5.468834 4.164995 9.284359 0.000000 45 H 11.574370 9.169932 2.216437 10.161361 0.000000 46 H 8.518111 8.384063 4.798878 8.125452 4.297402 47 H 13.150489 11.227730 4.671243 11.552452 2.454979 48 H 10.574336 10.614961 6.335934 9.822586 4.959101 46 47 48 46 H 0.000000 47 H 4.958249 0.000000 48 H 2.479666 4.305143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936145 0.0606034 0.0594373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2133113754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= -0.000006 -0.000009 0.000012 Rot= 1.000000 -0.000007 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1628 1464. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2673 1918. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829683 A.U. after 5 cycles NFock= 5 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 0.000000545 -0.000003785 -0.000001377 2 9 0.000000275 -0.000002892 -0.000002484 3 9 0.000002177 0.000002016 -0.000002665 4 8 0.000003029 -0.000000744 0.000003105 5 7 0.000001456 -0.000004579 -0.000003301 6 7 0.000002517 0.000001111 -0.000005470 7 7 0.000000071 -0.000000887 0.000008307 8 7 -0.000000765 0.000002322 0.000006530 9 7 0.000003450 0.000005288 0.000002103 10 6 -0.000001266 0.000002936 -0.000004135 11 6 -0.000001736 -0.000001557 -0.000002450 12 6 0.000000412 -0.000001725 0.000004228 13 6 0.000001278 0.000000068 0.000002722 14 6 0.000000139 0.000002302 -0.000003214 15 6 -0.000002011 -0.000003271 0.000000774 16 6 -0.000000960 -0.000000319 -0.000004031 17 6 -0.000001088 0.000001981 -0.000003542 18 6 -0.000000640 -0.000001639 -0.000000828 19 6 0.000001968 -0.000001284 -0.000000690 20 6 0.000002743 0.000004384 -0.000001585 21 6 -0.000003303 -0.000001047 0.000003553 22 6 -0.000000494 -0.000004080 -0.000001972 23 6 -0.000003479 0.000001379 -0.000002481 24 6 -0.000000425 0.000000111 0.000000612 25 6 -0.000002444 -0.000001982 0.000006781 26 6 -0.000000997 -0.000002554 0.000002772 27 6 0.000000686 0.000001533 0.000000805 28 6 0.000003568 -0.000000122 0.000002028 29 6 0.000000021 0.000003188 -0.000002433 30 6 0.000000252 0.000002426 0.000002546 31 6 -0.000004811 -0.000001068 0.000003656 32 1 0.000000636 -0.000000153 -0.000004320 33 1 0.000000537 -0.000003083 0.000002307 34 1 -0.000000324 -0.000003052 0.000000021 35 1 0.000001014 0.000002760 -0.000003845 36 1 0.000000794 0.000002371 -0.000004494 37 1 0.000000160 0.000001435 -0.000005055 38 1 -0.000001037 0.000001704 0.000002676 39 1 -0.000000488 0.000004020 -0.000000296 40 1 -0.000000775 -0.000001721 -0.000003774 41 1 0.000000682 0.000004916 -0.000001438 42 1 0.000000566 -0.000003309 0.000001721 43 1 -0.000001503 -0.000005713 -0.000000667 44 1 0.000000308 0.000000554 0.000007037 45 1 -0.000000437 -0.000003599 -0.000001023 46 1 0.000000381 0.000002678 -0.000000107 47 1 -0.000001024 -0.000001909 0.000001328 48 1 0.000000342 0.000004594 0.000002069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008307 RMS 0.000002693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004418 RMS 0.000000960 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= -4.26D-09 DEPred=-3.16D-09 R= 1.35D+00 Trust test= 1.35D+00 RLast= 7.83D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00122 0.00250 0.00452 0.00501 0.00535 Eigenvalues --- 0.00854 0.00991 0.01322 0.01437 0.01513 Eigenvalues --- 0.01710 0.01803 0.01882 0.02030 0.02042 Eigenvalues --- 0.02115 0.02124 0.02138 0.02151 0.02171 Eigenvalues --- 0.02172 0.02192 0.02208 0.02212 0.02235 Eigenvalues --- 0.02240 0.02258 0.02263 0.02272 0.02371 Eigenvalues --- 0.02458 0.02505 0.02622 0.02713 0.02922 Eigenvalues --- 0.03897 0.04227 0.04888 0.04943 0.05119 Eigenvalues --- 0.05439 0.05641 0.05671 0.05799 0.05930 Eigenvalues --- 0.07373 0.07845 0.08320 0.09269 0.12479 Eigenvalues --- 0.15055 0.15810 0.15932 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16018 Eigenvalues --- 0.16024 0.16034 0.16144 0.16293 0.17144 Eigenvalues --- 0.17617 0.19123 0.19473 0.21966 0.22087 Eigenvalues --- 0.22594 0.22921 0.23264 0.23374 0.23920 Eigenvalues --- 0.24024 0.24276 0.24697 0.24943 0.25003 Eigenvalues --- 0.25047 0.25175 0.25632 0.26077 0.26962 Eigenvalues --- 0.27856 0.28243 0.29044 0.29963 0.31022 Eigenvalues --- 0.32149 0.32621 0.33257 0.33984 0.34336 Eigenvalues --- 0.34444 0.34513 0.34591 0.34873 0.35294 Eigenvalues --- 0.35374 0.35404 0.35443 0.35535 0.35595 Eigenvalues --- 0.35667 0.35809 0.35910 0.36229 0.36365 Eigenvalues --- 0.37082 0.39808 0.41451 0.41880 0.42230 Eigenvalues --- 0.43112 0.43359 0.44912 0.45302 0.45993 Eigenvalues --- 0.46678 0.46933 0.47002 0.47136 0.47518 Eigenvalues --- 0.47917 0.48582 0.48703 0.50640 0.52149 Eigenvalues --- 0.52482 0.53019 0.54329 0.55387 0.59503 Eigenvalues --- 0.62013 0.64877 1.22454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-9.03000673D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.52382 -0.52382 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011800 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31860 -0.00000 -0.00002 -0.00000 -0.00002 3.31858 R2 3.23271 -0.00000 0.00001 -0.00000 0.00001 3.23272 R3 2.56507 -0.00000 -0.00000 -0.00000 -0.00000 2.56507 R4 2.53950 -0.00000 -0.00001 -0.00000 -0.00001 2.53949 R5 2.66796 -0.00000 0.00000 -0.00001 -0.00000 2.66796 R6 1.84053 -0.00000 -0.00000 -0.00000 -0.00000 1.84053 R7 2.57199 -0.00000 -0.00000 -0.00000 -0.00001 2.57198 R8 2.73760 0.00000 -0.00001 0.00000 -0.00000 2.73760 R9 2.54333 0.00000 0.00000 0.00000 0.00000 2.54333 R10 2.45864 0.00000 0.00000 0.00001 0.00001 2.45865 R11 2.60374 0.00000 -0.00001 0.00000 -0.00000 2.60373 R12 2.50952 0.00000 0.00001 0.00000 0.00001 2.50953 R13 2.50398 0.00000 -0.00000 0.00000 0.00000 2.50398 R14 2.56159 -0.00000 -0.00001 -0.00000 -0.00001 2.56159 R15 2.20982 0.00000 -0.00000 0.00000 0.00000 2.20982 R16 2.94486 -0.00000 -0.00001 -0.00001 -0.00001 2.94484 R17 2.92152 0.00000 0.00001 0.00000 0.00001 2.92152 R18 2.89037 0.00000 0.00001 0.00000 0.00001 2.89038 R19 2.88155 -0.00000 0.00000 -0.00000 0.00000 2.88155 R20 2.83712 0.00000 0.00001 -0.00000 0.00001 2.83713 R21 2.07109 -0.00000 0.00000 -0.00000 -0.00000 2.07109 R22 2.06696 0.00000 -0.00000 0.00000 0.00000 2.06696 R23 2.06117 -0.00000 0.00000 -0.00000 -0.00000 2.06116 R24 2.63628 -0.00000 0.00000 -0.00000 0.00000 2.63628 R25 2.63919 0.00000 -0.00000 0.00000 0.00000 2.63920 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06391 -0.00000 -0.00000 0.00000 -0.00000 2.06391 R29 2.61728 -0.00000 -0.00001 0.00000 -0.00001 2.61727 R30 2.62877 -0.00000 0.00000 -0.00000 0.00000 2.62877 R31 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R32 2.60156 0.00000 0.00000 0.00000 0.00000 2.60156 R33 2.76644 -0.00000 0.00000 0.00000 0.00000 2.76645 R34 2.62182 0.00000 0.00001 0.00000 0.00001 2.62183 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62035 0.00000 -0.00000 0.00000 -0.00000 2.62035 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R39 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R40 2.65406 0.00000 -0.00000 0.00000 0.00000 2.65406 R41 2.65308 0.00000 0.00000 -0.00000 0.00000 2.65309 R42 2.04278 -0.00000 -0.00000 -0.00000 -0.00000 2.04278 R43 2.61428 0.00000 -0.00000 0.00000 0.00000 2.61428 R44 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R45 2.61657 -0.00000 -0.00000 0.00000 -0.00000 2.61656 R46 2.04941 0.00000 -0.00000 0.00000 -0.00000 2.04941 R47 2.65467 0.00000 0.00000 -0.00000 0.00000 2.65468 R48 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R49 2.65236 0.00000 -0.00000 0.00000 0.00000 2.65236 R50 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000599 0.000006 NO RMS Displacement 0.000118 0.000004 NO Predicted change in Energy=-1.388904D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759292 -1.459898 2.590195 2 9 0 -3.560287 -1.039287 1.722547 3 9 0 -6.949796 -0.992135 -1.514968 4 8 0 -0.808382 0.394001 -1.199188 5 7 0 -2.252316 1.997073 0.863472 6 7 0 1.599781 -1.024735 0.196930 7 7 0 -2.028179 2.789331 -0.220273 8 7 0 -3.933488 3.411012 0.844609 9 7 0 8.791487 0.594498 -1.732711 10 6 0 -1.523165 -0.147229 -0.108593 11 6 0 -0.842837 -1.502982 0.248509 12 6 0 -1.423913 0.829573 1.085615 13 6 0 -2.986165 -0.387327 -0.484659 14 6 0 -0.759349 -2.411978 -0.972935 15 6 0 0.516141 -1.311743 0.857316 16 6 0 -3.939113 -0.820283 0.437635 17 6 0 -3.440673 -0.167879 -1.786873 18 6 0 2.688564 -0.896579 1.031532 19 6 0 -5.272224 -1.030573 0.126471 20 6 0 -4.767924 -0.366513 -2.153027 21 6 0 -3.394431 2.373385 1.467907 22 6 0 2.415732 -1.096012 2.366093 23 6 0 -5.662189 -0.795824 -1.184150 24 6 0 3.996692 -0.576521 0.457521 25 6 0 -3.065650 3.617127 -0.176098 26 6 0 5.137808 -0.432950 1.263603 27 6 0 4.128398 -0.406750 -0.929893 28 6 0 6.368776 -0.132347 0.708440 29 6 0 5.355116 -0.106091 -1.497306 30 6 0 6.488560 0.033669 -0.681358 31 6 0 7.752935 0.341845 -1.258331 32 1 0 -1.482684 -1.971563 1.004935 33 1 0 -0.383311 1.149304 1.191886 34 1 0 -1.748654 0.370458 2.020189 35 1 0 -0.117352 -1.966335 -1.734118 36 1 0 -1.750795 -2.572531 -1.404105 37 1 0 -0.343852 -3.383673 -0.697226 38 1 0 -1.064974 1.331065 -1.267646 39 1 0 -2.719212 0.163151 -2.526234 40 1 0 -5.976093 -1.362229 0.879419 41 1 0 -5.109081 -0.193992 -3.167026 42 1 0 -3.776792 1.873104 2.347099 43 1 0 3.089535 -1.059486 3.210250 44 1 0 -3.187585 4.401863 -0.909490 45 1 0 5.064946 -0.557310 2.339567 46 1 0 3.248826 -0.515140 -1.554991 47 1 0 7.243372 -0.024132 1.341003 48 1 0 5.446102 0.022387 -2.570767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425889 0.000000 3 F 8.746497 4.687482 0.000000 4 O 4.500441 4.261904 6.303813 0.000000 5 N 4.899184 3.415886 6.054640 2.984854 0.000000 6 N 2.573618 5.380895 8.719343 3.124293 4.941079 7 N 5.807295 4.558533 6.340193 2.860732 1.361035 8 N 6.985344 4.551396 5.835531 4.800599 2.196798 9 N 9.350092 12.929594 15.822542 9.616774 11.431228 10 C 3.770434 2.880748 5.669222 1.411822 2.464671 11 C 2.837634 3.126074 6.376972 2.386537 3.822982 12 C 3.503116 2.909023 6.373150 2.406019 1.448673 13 C 4.963223 2.372008 4.139771 2.421520 2.835728 14 C 3.988561 4.122518 6.374276 2.815512 5.004105 15 C 1.756116 4.176137 7.840287 2.982135 4.314238 16 C 5.207460 1.357376 3.592548 3.735659 3.311211 17 C 6.202237 3.617967 3.614869 2.755002 3.622643 18 C 2.543393 6.288562 9.969543 4.344001 5.728330 19 C 6.529429 2.340568 2.347349 4.869565 4.339315 20 C 7.365037 4.114740 2.357772 4.143206 4.584113 21 C 5.762553 3.426175 5.732791 4.209395 1.345875 22 C 1.710681 6.010839 10.138370 5.032522 5.797906 23 C 7.478108 3.595296 1.343842 4.997534 4.860068 24 C 3.976105 7.676092 11.130546 5.174489 6.770397 25 C 6.932442 5.052891 6.174501 4.065774 2.089688 26 C 4.688909 8.731273 12.415447 6.488942 7.789675 27 C 4.985079 8.157906 11.109068 5.008545 7.050393 28 C 6.063802 10.021838 13.530230 7.444977 8.881536 29 C 6.297782 9.524848 12.336784 6.190935 8.238300 30 C 6.764488 10.387941 13.503207 7.324162 9.090894 31 C 8.183426 11.780584 14.765354 8.561680 10.360833 32 H 2.793082 2.387580 6.099058 3.302837 4.045048 33 H 3.173129 3.894189 7.418325 2.543306 2.078400 34 H 3.156723 2.314732 6.434740 3.353961 2.058530 35 H 4.441245 4.966060 6.905026 2.516914 5.197513 36 H 4.846950 3.924417 5.435031 3.119365 5.125886 37 H 3.965473 4.657994 7.072953 3.839085 5.918652 38 H 5.099054 4.559211 6.331632 0.973969 2.528836 39 H 6.396259 4.495042 4.500577 2.337865 3.882187 40 H 6.949943 2.579006 2.611160 5.840393 5.015145 41 H 8.317807 5.198193 2.598954 4.765935 5.404331 42 H 5.634187 2.986462 5.761346 4.855446 2.130855 43 H 2.444347 6.814236 11.095963 6.062139 6.586751 44 H 7.885803 6.055793 6.604245 4.669850 3.130678 45 H 4.406374 8.660697 12.625393 6.922700 7.889617 46 H 4.926754 7.575025 10.209849 4.173017 6.513274 47 H 6.757603 10.857955 14.509984 8.453293 9.720154 48 H 7.127334 10.033680 12.482078 6.413883 8.657888 6 7 8 9 10 6 N 0.000000 7 N 5.280460 0.000000 8 N 7.121265 2.269508 0.000000 9 N 7.620109 11.143156 13.285343 0.000000 10 C 3.258245 2.981761 4.402196 10.468046 0.000000 11 C 2.489531 4.477582 5.835648 10.057080 1.558343 12 C 3.656631 2.431282 3.608307 10.599652 1.546003 13 C 4.679931 3.328483 4.134218 11.884221 1.529523 14 C 2.976326 5.406482 6.876470 10.041645 2.541572 15 C 1.301062 4.945055 6.488742 8.878252 2.539260 16 C 5.547891 4.136887 4.250826 12.991543 2.566743 17 C 5.484146 3.632419 4.469455 12.256015 2.548310 18 C 1.377836 6.115604 7.902016 6.863674 4.427198 19 C 6.872369 5.023518 4.694210 14.278844 3.858885 20 C 6.819327 4.604465 4.894058 13.599921 3.841387 21 C 6.172906 2.211246 1.325048 12.724190 3.512903 22 C 2.318647 6.444651 7.933522 7.765839 4.747544 23 C 7.395674 5.195039 4.980134 14.530749 4.325392 24 C 2.452343 6.934510 8.884707 5.399857 5.565393 25 C 6.591835 1.327985 1.355533 12.334952 4.068685 26 C 3.742410 7.996020 9.861035 4.835589 6.806844 27 C 2.836466 6.972943 9.094954 4.836467 5.716822 28 C 4.878658 8.939102 10.895438 3.515260 7.934135 29 C 4.221005 8.032890 10.204546 3.514952 7.017191 30 C 5.078559 8.963320 11.061379 2.592942 8.034209 31 C 6.468897 10.135972 12.264364 1.169385 9.359868 32 H 3.324297 4.946192 5.916440 10.937915 2.137704 33 H 3.106290 2.718359 4.223705 9.645621 2.161368 34 H 4.059908 3.308891 3.924342 11.190578 2.202399 35 H 2.750291 5.344094 7.080154 9.269589 2.815632 36 H 4.023101 5.497996 6.754528 11.012618 2.759031 37 H 3.184621 6.416419 7.837761 10.017609 3.494545 38 H 3.846517 2.037473 4.125067 9.894879 1.933571 39 H 5.242175 3.562557 4.835872 11.546079 2.715115 40 H 7.614038 5.833593 5.192040 15.123936 4.720271 41 H 7.550839 5.203416 5.520081 13.996599 4.713278 42 H 6.475202 3.238599 2.155734 13.275592 3.897564 43 H 3.361648 7.264494 8.654737 7.725334 5.755340 44 H 7.320589 2.102261 2.148260 12.596504 4.909783 45 H 4.100823 8.250164 9.947578 5.638902 7.040232 46 H 2.459321 6.367714 8.529853 5.655438 4.999932 47 H 5.844675 9.814011 11.703368 3.496724 8.886432 48 H 4.852916 8.309372 10.541550 3.495891 7.393359 11 12 13 14 15 11 C 0.000000 12 C 2.545428 0.000000 13 C 2.525089 2.527298 0.000000 14 C 1.524851 3.897040 3.048989 0.000000 15 C 1.501345 2.898476 3.862846 2.487410 0.000000 16 C 3.176283 3.077034 1.395058 3.825454 4.501883 17 C 3.560061 3.648756 1.396602 3.589983 4.894541 18 C 3.667648 4.460381 5.895822 4.266430 2.218589 19 C 4.456179 4.380593 2.452205 4.845928 5.841092 20 C 4.739752 4.806437 2.441015 4.652442 6.154426 21 C 4.798310 2.532281 3.405984 5.983399 5.407917 22 C 3.907436 4.482229 6.148944 4.791869 2.435446 23 C 5.077277 5.075109 2.795937 5.166663 6.527290 24 C 4.931841 5.635118 7.048673 5.294812 3.579752 25 C 5.597920 3.472417 4.017111 6.504159 6.179881 26 C 6.159829 6.684446 8.310080 6.610227 4.721986 27 C 5.225278 6.034810 7.128507 5.283262 4.130561 28 C 7.355102 7.860887 9.434162 7.670326 5.972142 29 C 6.588914 7.314518 8.407230 6.555818 5.514846 30 C 7.548200 8.146341 9.486113 7.654958 6.312483 31 C 8.919711 9.484012 10.791595 8.951199 7.718906 32 H 1.095971 2.802914 2.643699 2.151546 2.110084 33 H 2.852322 1.093789 3.456427 4.184564 2.641534 34 H 2.732970 1.090721 2.894812 4.204695 3.051453 35 H 2.161443 4.180322 3.504925 1.090943 2.746877 36 H 2.167823 4.228459 2.673319 1.093000 3.441309 37 H 2.163424 4.700691 4.000637 1.092175 2.729301 38 H 3.221784 2.432728 2.693867 3.767045 3.741633 39 H 3.741120 3.894531 2.131272 3.589580 4.908282 40 H 5.173797 5.056566 3.427946 5.634502 6.492468 41 H 5.619624 5.719537 3.426259 5.352912 7.006270 42 H 4.940660 2.866416 3.708570 6.203992 5.549052 43 H 4.942889 5.334213 7.142708 5.843131 3.496040 44 H 6.458019 4.455586 4.812214 7.233864 7.034521 45 H 6.337880 6.752861 8.533788 6.952329 4.843333 46 H 4.579317 5.533131 6.327484 4.472387 3.731135 47 H 8.292606 8.712971 10.397518 8.666006 6.866407 48 H 7.058741 7.824179 8.696139 6.854693 6.151112 16 17 18 19 20 16 C 0.000000 17 C 2.371183 0.000000 18 C 6.654671 6.785423 0.000000 19 C 1.385001 2.785625 8.013191 0.000000 20 C 2.757601 1.391086 8.125368 2.427222 0.000000 21 C 3.399655 4.129619 6.919966 4.112479 4.743911 22 C 6.646731 7.239202 1.376686 8.007800 8.518188 23 C 2.366384 2.385943 8.640282 1.387411 1.386629 24 C 7.939573 7.779376 1.463942 9.285934 9.147544 25 C 4.564013 4.130558 7.412348 5.153798 4.761867 26 C 9.122650 9.108567 2.503518 10.488993 10.478611 27 C 8.193039 7.621175 2.481984 9.480335 8.980102 28 C 10.334368 10.121913 3.772585 11.690097 11.500822 29 C 9.520334 8.800771 3.759041 10.790351 10.147597 30 C 10.522250 9.992620 4.270751 11.836436 11.359330 31 C 11.871429 11.217666 5.694297 13.170268 12.572754 32 H 2.771519 3.857615 4.307623 4.002221 4.831326 33 H 4.134235 4.467151 3.694289 5.457879 5.719351 34 H 2.953042 4.200769 4.719293 4.238467 5.203350 35 H 4.542664 3.779112 4.082445 5.559689 4.935862 36 H 3.354268 2.963874 5.333765 4.137724 3.811885 37 H 4.559033 4.595538 4.285999 5.523080 5.549327 38 H 3.974539 2.856637 4.933322 5.022136 4.168635 39 H 3.352584 1.084777 6.559327 3.870361 2.148732 40 H 2.153640 3.868326 8.678494 1.082755 3.412749 41 H 3.841178 2.165431 8.883963 3.402001 1.083672 42 H 3.305561 4.622587 7.155606 3.949537 5.123413 43 H 7.559531 8.271023 2.221290 8.912326 9.538586 44 H 5.445214 4.660086 8.146790 5.910186 5.175063 45 H 9.206497 9.461751 2.733725 10.582006 10.812268 46 H 7.465262 6.702518 2.673853 8.700648 8.040399 47 H 11.247129 11.133423 4.647926 12.614601 12.513861 48 H 9.891554 8.923310 4.628722 11.102537 10.229960 21 22 23 24 25 21 C 0.000000 22 C 6.826526 0.000000 23 C 4.713811 8.828768 0.000000 24 C 8.021940 2.532183 9.799855 0.000000 25 C 2.087520 7.663026 5.218460 8.238011 0.000000 26 C 8.984228 3.010785 11.079851 1.404466 9.261349 27 C 8.370876 3.777807 9.801613 1.403954 8.277326 28 C 10.108199 4.393519 12.196975 2.426320 10.190650 29 C 9.565295 4.954369 11.043315 2.426513 9.301465 30 C 10.381094 5.210667 12.189403 2.806916 10.216623 31 C 11.654325 6.609812 13.463481 4.230473 11.355196 32 H 4.769454 4.221018 4.862378 5.680614 5.927401 33 H 3.262117 3.775559 6.107014 4.764682 3.893132 34 H 2.650532 4.428577 5.190738 6.028905 4.135096 35 H 6.310735 4.897520 5.693661 4.864177 6.503456 36 H 5.950805 5.809858 4.301636 6.362650 6.445829 37 H 6.865680 4.715148 5.934541 5.296590 7.529341 38 H 3.741130 5.586597 5.066065 5.677635 3.228044 39 H 4.614566 7.203333 3.373713 7.386019 4.192030 40 H 4.578877 8.526653 2.162792 10.012581 5.863343 41 H 5.569026 9.383595 2.144744 9.808097 5.257937 42 H 1.081416 6.867559 4.811197 8.366494 3.148629 43 H 7.540702 1.080716 9.796578 2.938317 8.439453 44 H 3.132016 8.506071 5.763250 8.846856 1.080992 45 H 8.994989 2.703560 11.293578 2.164171 9.479509 46 H 7.849481 4.050475 8.923143 2.147853 7.671348 47 H 10.905368 5.050331 13.172905 3.409781 11.037948 48 H 9.999655 5.899707 11.224362 3.410280 9.544973 26 27 28 29 30 26 C 0.000000 27 C 2.414750 0.000000 28 C 1.383420 2.789036 0.000000 29 C 2.788670 1.384626 2.427656 0.000000 30 C 2.413532 2.413732 1.404794 1.403567 0.000000 31 C 3.714747 3.715579 2.451314 2.450978 1.423557 32 H 6.801849 6.138115 8.069452 7.516429 8.390785 33 H 5.743816 5.222909 6.889632 6.460442 7.209458 34 H 6.974327 6.621690 8.238092 7.941248 8.675452 35 H 6.241338 4.594070 7.169341 5.784850 6.981861 36 H 7.690729 6.283342 8.737549 7.522365 8.671886 37 H 6.526884 5.377474 7.589887 6.622756 7.639393 38 H 6.927731 5.486820 7.829886 6.582986 7.686536 39 H 8.743624 7.054279 9.651008 8.144074 9.391666 40 H 11.159299 10.309573 12.407160 11.645729 12.639309 41 H 11.166302 9.506895 12.114629 10.596939 11.863206 42 H 9.271566 8.855984 10.470892 10.103881 10.859674 43 H 2.894374 4.318112 4.227536 5.310641 5.281379 44 H 9.869646 8.754816 10.700504 9.677031 10.618896 45 H 1.085575 3.404286 2.130995 3.874196 3.391448 46 H 3.394036 1.084501 3.873466 2.146417 3.400045 47 H 2.146282 3.873814 1.084789 3.410020 2.159404 48 H 3.873599 2.147782 3.410054 1.084944 2.157942 31 32 33 34 35 31 C 0.000000 32 H 9.786260 0.000000 33 H 8.535458 3.314119 0.000000 34 H 10.051353 2.566426 1.776752 0.000000 35 H 8.215563 3.060485 4.282457 4.713445 0.000000 36 H 9.941615 2.497303 4.739328 4.515194 1.773278 37 H 8.930413 2.487639 4.911027 4.842656 1.770676 38 H 8.873226 4.030690 2.558710 3.492856 3.462431 39 H 10.550136 4.307570 4.500372 4.653485 3.454248 40 H 13.998573 4.536272 6.138782 4.709013 6.443630 41 H 13.013904 5.806529 6.567912 6.206310 5.487421 42 H 12.176965 4.673949 3.657064 2.545223 6.692467 43 H 6.609027 5.157567 4.584016 5.183537 5.962657 44 H 11.674777 6.869664 4.781096 5.187078 7.117604 45 H 4.580244 6.830287 5.823505 6.883887 6.740658 46 H 4.594500 5.573291 4.848518 6.208139 3.670041 47 H 2.673973 8.947038 7.717868 9.026269 8.210285 48 H 2.673204 8.047954 7.029193 8.541811 5.967162 36 37 38 39 40 36 H 0.000000 37 H 1.771192 0.000000 38 H 3.965732 4.803556 0.000000 39 H 3.111424 4.644089 2.384234 0.000000 40 H 4.953026 6.188230 5.998568 4.953033 0.000000 41 H 4.476988 6.243508 4.721044 2.499928 4.300024 42 H 6.159534 6.977586 4.551280 5.271792 4.178324 43 H 6.856411 5.697225 6.559438 8.254916 9.365364 44 H 7.138010 8.291349 3.750141 4.560693 6.648363 45 H 8.033089 6.816564 7.358931 9.208051 11.166221 46 H 5.408496 4.676705 4.701053 6.084477 9.578259 47 H 9.742946 8.544406 8.813071 10.688484 13.295030 48 H 7.738864 6.973877 6.767929 8.166648 12.011973 41 42 43 44 45 41 H 0.000000 42 H 6.037670 0.000000 43 H 10.422862 7.516087 0.000000 44 H 5.469050 4.164992 9.284440 0.000000 45 H 11.574343 9.169695 2.216420 10.161400 0.000000 46 H 8.518005 8.383873 4.798876 8.125330 4.297401 47 H 13.150448 11.227456 4.671231 11.552447 2.454984 48 H 10.574225 10.614723 6.335931 9.822434 4.959104 46 47 48 46 H 0.000000 47 H 4.958253 0.000000 48 H 2.479669 4.305148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936022 0.0606042 0.0594380 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2094589852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= -0.000003 0.000008 -0.000001 Rot= 1.000000 -0.000004 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1351 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2906 1151. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829683 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 0.000002037 -0.000003680 0.000000701 2 9 -0.000000171 -0.000002634 -0.000002008 3 9 -0.000000529 0.000001997 -0.000003823 4 8 -0.000000307 0.000001345 0.000001283 5 7 -0.000002701 -0.000002307 0.000000034 6 7 0.000000365 -0.000000114 -0.000002662 7 7 -0.000002041 -0.000002318 0.000003971 8 7 -0.000005325 -0.000004200 0.000003084 9 7 0.000002215 0.000003602 0.000002847 10 6 -0.000003603 0.000002520 -0.000001716 11 6 0.000000730 -0.000002781 -0.000000807 12 6 0.000001312 -0.000003562 0.000000089 13 6 0.000003453 0.000000871 0.000002701 14 6 0.000000038 0.000003866 -0.000002511 15 6 -0.000001735 -0.000002246 -0.000004814 16 6 0.000001788 0.000000520 -0.000004164 17 6 0.000000014 0.000002737 -0.000001885 18 6 0.000002566 -0.000000994 -0.000000243 19 6 -0.000002173 -0.000001296 -0.000003612 20 6 0.000002658 0.000004040 -0.000002117 21 6 0.000001143 0.000001224 0.000005946 22 6 -0.000002917 -0.000004548 -0.000002409 23 6 0.000000756 0.000000990 0.000001056 24 6 -0.000001865 -0.000000582 -0.000000674 25 6 0.000005444 0.000001468 0.000008957 26 6 -0.000001303 -0.000002258 0.000001424 27 6 0.000000151 0.000001514 0.000003857 28 6 0.000002248 -0.000000246 0.000000027 29 6 0.000000623 0.000003066 -0.000002093 30 6 0.000000018 0.000001018 0.000004322 31 6 -0.000001683 0.000002442 0.000001708 32 1 0.000000469 -0.000001843 -0.000004191 33 1 -0.000000289 -0.000001743 0.000002364 34 1 -0.000000807 -0.000003675 0.000000281 35 1 0.000000457 0.000002263 -0.000003678 36 1 0.000000364 0.000001986 -0.000004688 37 1 0.000000568 0.000000735 -0.000005539 38 1 -0.000000120 0.000002153 0.000002525 39 1 -0.000000364 0.000004150 -0.000000822 40 1 0.000000115 -0.000001649 -0.000003399 41 1 0.000000629 0.000005021 -0.000001067 42 1 -0.000000250 -0.000003829 0.000002471 43 1 -0.000001474 -0.000005618 -0.000000514 44 1 -0.000000151 0.000000888 0.000007006 45 1 -0.000000251 -0.000003549 -0.000000317 46 1 0.000000114 0.000002660 -0.000000465 47 1 -0.000000802 -0.000001961 0.000001355 48 1 0.000000587 0.000004559 0.000002209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008957 RMS 0.000002635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004221 RMS 0.000000795 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= -7.02D-10 DEPred=-1.39D-09 R= 5.06D-01 Trust test= 5.06D-01 RLast= 6.00D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00119 0.00231 0.00351 0.00483 0.00502 Eigenvalues --- 0.00840 0.00997 0.01330 0.01451 0.01508 Eigenvalues --- 0.01667 0.01802 0.01884 0.02030 0.02042 Eigenvalues --- 0.02114 0.02122 0.02134 0.02146 0.02171 Eigenvalues --- 0.02173 0.02192 0.02208 0.02212 0.02233 Eigenvalues --- 0.02236 0.02257 0.02262 0.02272 0.02409 Eigenvalues --- 0.02451 0.02462 0.02690 0.02911 0.03393 Eigenvalues --- 0.03897 0.04775 0.04945 0.05014 0.05093 Eigenvalues --- 0.05448 0.05635 0.05673 0.05844 0.05949 Eigenvalues --- 0.07336 0.07958 0.08378 0.09300 0.12594 Eigenvalues --- 0.15083 0.15797 0.15941 0.15992 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16011 0.16014 Eigenvalues --- 0.16033 0.16047 0.16171 0.16286 0.17199 Eigenvalues --- 0.17676 0.19133 0.19515 0.21994 0.22039 Eigenvalues --- 0.22591 0.22841 0.23195 0.23488 0.23860 Eigenvalues --- 0.24154 0.24369 0.24774 0.24930 0.24997 Eigenvalues --- 0.25014 0.25316 0.25660 0.26137 0.27228 Eigenvalues --- 0.27938 0.28284 0.29351 0.29941 0.31107 Eigenvalues --- 0.32306 0.33169 0.33561 0.34013 0.34329 Eigenvalues --- 0.34416 0.34518 0.34663 0.34921 0.35273 Eigenvalues --- 0.35372 0.35380 0.35442 0.35539 0.35636 Eigenvalues --- 0.35691 0.35875 0.35912 0.36110 0.36390 Eigenvalues --- 0.37787 0.39966 0.41449 0.41976 0.42234 Eigenvalues --- 0.42849 0.43219 0.44912 0.45175 0.46147 Eigenvalues --- 0.46653 0.46789 0.47064 0.47238 0.47635 Eigenvalues --- 0.48145 0.48608 0.48948 0.50919 0.52169 Eigenvalues --- 0.53025 0.53951 0.54924 0.56090 0.59583 Eigenvalues --- 0.62128 0.64160 1.22070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.60606759D-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= 1.18666220D-03 Quartic linear search produced a step of -0.21993. Iteration 1 RMS(Cart)= 0.00003974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31858 0.00000 0.00000 -0.00000 0.00000 3.31858 R2 3.23272 -0.00000 -0.00000 -0.00000 -0.00001 3.23271 R3 2.56507 0.00000 0.00000 0.00000 0.00000 2.56507 R4 2.53949 0.00000 0.00000 -0.00000 -0.00000 2.53949 R5 2.66796 -0.00000 0.00000 -0.00000 -0.00000 2.66795 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57198 -0.00000 0.00000 -0.00001 -0.00000 2.57198 R8 2.73760 0.00000 0.00000 -0.00000 0.00000 2.73760 R9 2.54333 0.00000 -0.00000 0.00000 0.00000 2.54334 R10 2.45865 0.00000 -0.00000 0.00001 0.00000 2.45865 R11 2.60373 0.00000 0.00000 0.00000 0.00000 2.60374 R12 2.50953 -0.00000 -0.00000 0.00000 -0.00000 2.50953 R13 2.50398 -0.00000 -0.00000 0.00000 0.00000 2.50398 R14 2.56159 0.00000 0.00000 -0.00000 0.00000 2.56159 R15 2.20982 0.00000 -0.00000 0.00000 0.00000 2.20982 R16 2.94484 0.00000 0.00000 0.00000 0.00000 2.94485 R17 2.92152 -0.00000 -0.00000 -0.00000 -0.00000 2.92152 R18 2.89038 -0.00000 -0.00000 -0.00000 -0.00001 2.89037 R19 2.88155 -0.00000 -0.00000 -0.00000 -0.00000 2.88155 R20 2.83713 -0.00000 -0.00000 0.00000 -0.00000 2.83713 R21 2.07109 -0.00000 0.00000 -0.00000 -0.00000 2.07108 R22 2.06696 0.00000 -0.00000 0.00000 0.00000 2.06696 R23 2.06116 0.00000 0.00000 -0.00000 -0.00000 2.06116 R24 2.63628 -0.00000 -0.00000 -0.00000 -0.00000 2.63627 R25 2.63920 0.00000 -0.00000 0.00000 0.00000 2.63920 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R29 2.61727 0.00000 0.00000 -0.00000 0.00000 2.61727 R30 2.62877 -0.00000 -0.00000 -0.00000 -0.00000 2.62877 R31 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R32 2.60156 0.00000 -0.00000 -0.00000 -0.00000 2.60156 R33 2.76645 -0.00000 -0.00000 0.00000 -0.00000 2.76645 R34 2.62183 -0.00000 -0.00000 0.00000 -0.00000 2.62183 R35 2.04611 -0.00000 -0.00000 0.00000 -0.00000 2.04611 R36 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R37 2.04784 -0.00000 -0.00000 0.00000 0.00000 2.04784 R38 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R39 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R40 2.65406 0.00000 -0.00000 0.00000 0.00000 2.65406 R41 2.65309 -0.00000 -0.00000 0.00000 -0.00000 2.65309 R42 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R43 2.61428 0.00000 -0.00000 0.00000 0.00000 2.61429 R44 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R45 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R46 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R47 2.65468 -0.00000 -0.00000 0.00000 -0.00000 2.65468 R48 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R49 2.65236 0.00000 -0.00000 0.00000 0.00000 2.65236 R50 2.05025 -0.00000 -0.00000 -0.00000 -0.00000 2.05025 R51 2.69013 0.00000 0.00000 -0.00000 -0.00000 2.69013 A1 1.55765 -0.00000 -0.00000 -0.00000 -0.00000 1.55765 A2 1.86476 -0.00000 0.00000 -0.00001 -0.00001 1.86475 A3 2.09099 -0.00000 -0.00000 0.00000 -0.00000 2.09099 A4 1.91197 0.00000 0.00000 -0.00000 -0.00000 1.91197 A5 2.26755 0.00000 0.00000 0.00001 0.00001 2.26756 A6 1.95112 -0.00000 0.00000 -0.00000 -0.00000 1.95112 A7 1.78003 -0.00000 -0.00000 0.00000 0.00000 1.78003 A8 1.78526 -0.00000 0.00000 -0.00000 -0.00000 1.78526 A9 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89861 A11 1.93319 -0.00000 -0.00000 0.00000 0.00000 1.93319 A12 1.92266 0.00000 0.00000 -0.00001 -0.00000 1.92265 A13 1.91491 0.00000 0.00000 -0.00000 -0.00000 1.91490 A14 1.92891 -0.00000 -0.00000 0.00001 0.00001 1.92892 A15 1.93796 -0.00000 -0.00000 0.00000 0.00000 1.93796 A16 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A17 1.84964 0.00000 0.00000 -0.00000 -0.00000 1.84964 A18 1.92964 -0.00000 0.00000 -0.00001 -0.00000 1.92964 A19 1.90705 -0.00000 -0.00000 0.00000 -0.00000 1.90705 A20 1.87868 0.00000 0.00000 0.00000 0.00000 1.87868 A21 1.93268 -0.00000 -0.00000 0.00000 -0.00000 1.93267 A22 1.90006 0.00000 -0.00000 0.00000 -0.00000 1.90006 A23 1.87587 0.00000 0.00000 -0.00000 0.00000 1.87587 A24 1.89739 0.00000 0.00000 -0.00001 -0.00001 1.89739 A25 1.95713 0.00000 -0.00000 0.00001 0.00001 1.95714 A26 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A27 2.14070 -0.00000 0.00000 0.00000 0.00000 2.14070 A28 2.11282 0.00000 -0.00000 0.00000 0.00000 2.11282 A29 2.02962 -0.00000 0.00000 -0.00000 -0.00000 2.02962 A30 1.92581 0.00000 0.00000 0.00000 0.00001 1.92582 A31 1.93253 0.00000 -0.00000 0.00000 0.00000 1.93253 A32 1.92728 -0.00000 0.00000 -0.00000 -0.00000 1.92728 A33 1.89501 -0.00000 -0.00000 -0.00000 -0.00000 1.89501 A34 1.89198 -0.00000 -0.00000 -0.00000 -0.00000 1.89198 A35 1.89018 -0.00000 -0.00000 -0.00000 -0.00000 1.89018 A36 1.98684 -0.00000 -0.00000 0.00000 -0.00000 1.98684 A37 2.11148 -0.00000 -0.00000 0.00000 -0.00000 2.11148 A38 2.18485 0.00000 0.00000 -0.00000 0.00000 2.18485 A39 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0.00000 0.00000 0.00000 1.92806 A58 2.10432 -0.00000 -0.00000 -0.00001 -0.00001 2.10431 A59 2.25074 0.00000 -0.00000 0.00000 0.00000 2.25075 A60 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 A61 2.08421 -0.00000 -0.00000 -0.00000 -0.00000 2.08421 A62 2.13078 -0.00000 0.00000 -0.00000 -0.00000 2.13078 A63 2.12154 0.00000 0.00000 0.00000 0.00000 2.12154 A64 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A65 2.06985 -0.00000 -0.00000 0.00000 -0.00000 2.06985 A66 2.01576 0.00000 -0.00000 0.00000 0.00000 2.01577 A67 2.11539 -0.00000 0.00000 -0.00000 -0.00000 2.11538 A68 2.15200 -0.00000 -0.00000 0.00000 0.00000 2.15200 A69 2.11162 0.00000 0.00000 -0.00000 0.00000 2.11162 A70 2.09742 0.00000 0.00000 0.00000 0.00000 2.09742 A71 2.07414 -0.00000 -0.00000 -0.00000 -0.00000 2.07414 A72 2.11103 0.00000 0.00000 0.00000 0.00000 2.11103 A73 2.07308 -0.00000 0.00000 -0.00000 0.00000 2.07308 A74 2.09907 -0.00000 -0.00000 -0.00000 -0.00000 2.09907 A75 2.09274 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00191 D100 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 D101 3.13984 0.00000 0.00000 -0.00000 -0.00000 3.13984 D102 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D103 -0.00140 0.00000 -0.00000 0.00000 0.00000 -0.00140 D104 3.14006 -0.00000 -0.00000 -0.00000 -0.00000 3.14006 D105 -3.13954 0.00000 -0.00000 0.00000 0.00000 -3.13954 D106 0.00228 -0.00000 -0.00000 -0.00000 -0.00000 0.00228 D107 0.00170 0.00000 0.00000 -0.00000 0.00000 0.00170 D108 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D109 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D110 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D111 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D112 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D113 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D114 3.14084 0.00000 -0.00000 0.00000 0.00000 3.14084 D115 3.14065 0.00000 -0.00000 0.00000 0.00000 3.14066 D116 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D117 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D118 -3.14058 -0.00000 -0.00000 0.00000 0.00000 -3.14058 D119 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D120 0.00079 -0.00000 -0.00000 0.00000 0.00000 0.00079 D121 -0.00062 0.00000 0.00000 -0.00000 -0.00000 -0.00062 D122 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D123 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D124 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.077686D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759297 -1.459860 2.590204 2 9 0 -3.560325 -1.039239 1.722536 3 9 0 -6.949761 -0.992190 -1.515056 4 8 0 -0.808371 0.394028 -1.199153 5 7 0 -2.252343 1.997070 0.863508 6 7 0 1.599783 -1.024744 0.196926 7 7 0 -2.028218 2.789328 -0.220238 8 7 0 -3.933516 3.411013 0.844666 9 7 0 8.791492 0.594457 -1.732736 10 6 0 -1.523170 -0.147213 -0.108576 11 6 0 -0.842841 -1.502969 0.248523 12 6 0 -1.423930 0.829576 1.085642 13 6 0 -2.986160 -0.387313 -0.484666 14 6 0 -0.759357 -2.411965 -0.972919 15 6 0 0.516141 -1.311733 0.857321 16 6 0 -3.939125 -0.820262 0.437612 17 6 0 -3.440643 -0.167890 -1.786895 18 6 0 2.688568 -0.896576 1.031526 19 6 0 -5.272227 -1.030576 0.126424 20 6 0 -4.767883 -0.366545 -2.153074 21 6 0 -3.394442 2.373398 1.467968 22 6 0 2.415736 -1.095988 2.366090 23 6 0 -5.662165 -0.795854 -1.184210 24 6 0 3.996696 -0.576525 0.457511 25 6 0 -3.065668 3.617148 -0.176029 26 6 0 5.137810 -0.432929 1.263591 27 6 0 4.128403 -0.406788 -0.929907 28 6 0 6.368778 -0.132334 0.708421 29 6 0 5.355119 -0.106138 -1.497329 30 6 0 6.488561 0.033647 -0.681380 31 6 0 7.752935 0.341815 -1.258359 32 1 0 -1.482685 -1.971549 1.004950 33 1 0 -0.383330 1.149316 1.191912 34 1 0 -1.748663 0.370452 2.020214 35 1 0 -0.117379 -1.966317 -1.734116 36 1 0 -1.750806 -2.572538 -1.404074 37 1 0 -0.343838 -3.383652 -0.697212 38 1 0 -1.064971 1.331090 -1.267606 39 1 0 -2.719174 0.163136 -2.526250 40 1 0 -5.976110 -1.362227 0.879361 41 1 0 -5.109020 -0.194045 -3.167083 42 1 0 -3.776786 1.873120 2.347169 43 1 0 3.089537 -1.059454 3.210249 44 1 0 -3.187610 4.401881 -0.909422 45 1 0 5.064949 -0.557260 2.339558 46 1 0 3.248832 -0.515199 -1.555004 47 1 0 7.243373 -0.024098 1.340983 48 1 0 5.446105 0.022314 -2.570792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425936 0.000000 3 F 8.746512 4.687483 0.000000 4 O 4.500412 4.261898 6.303814 0.000000 5 N 4.899165 3.415834 6.054667 2.984857 0.000000 6 N 2.573620 5.380930 8.719327 3.124285 4.941110 7 N 5.807273 4.558470 6.340191 2.860728 1.361032 8 N 6.985327 4.551337 5.835600 4.800617 2.196800 9 N 9.350090 12.929627 15.822512 9.616770 11.431277 10 C 3.770427 2.880743 5.669221 1.411820 2.464669 11 C 2.837635 3.126096 6.376958 2.386535 3.822980 12 C 3.503099 2.909002 6.373169 2.406014 1.448674 13 C 4.963228 2.372006 4.139773 2.421518 2.835727 14 C 3.988566 4.122533 6.374228 2.815525 5.004105 15 C 1.756118 4.176173 7.840279 2.982120 4.314246 16 C 5.207486 1.357376 3.592548 3.735655 3.311191 17 C 6.202232 3.617966 3.614869 2.755005 3.622672 18 C 2.543394 6.288602 9.969535 4.343981 5.728352 19 C 6.529455 2.340568 2.347350 4.869565 4.339313 20 C 7.365035 4.114737 2.357772 4.143208 4.584145 21 C 5.762536 3.426137 5.732880 4.209418 1.345876 22 C 1.710678 6.010881 10.138373 5.032491 5.797907 23 C 7.478121 3.595294 1.343842 4.997536 4.860089 24 C 3.976105 7.676129 11.130531 5.174473 6.770429 25 C 6.932417 5.052838 6.174558 4.065793 2.089686 26 C 4.688909 8.731311 12.415436 6.488917 7.789693 27 C 4.985079 8.157940 11.109043 5.008547 7.050446 28 C 6.063803 10.021876 13.530215 7.444956 8.881562 29 C 6.297783 9.524881 12.336754 6.190936 8.238356 30 C 6.764487 10.387974 13.503180 7.324150 9.090935 31 C 8.183424 11.780615 14.765322 8.561670 10.360877 32 H 2.793088 2.387617 6.099057 3.302836 4.045036 33 H 3.173108 3.894179 7.418339 2.543288 2.078400 34 H 3.156706 2.314727 6.434777 3.353957 2.058530 35 H 4.441262 4.966064 6.904952 2.516920 5.197515 36 H 4.846950 3.924417 5.434975 3.119406 5.125894 37 H 3.965475 4.658030 7.072919 3.839089 5.918650 38 H 5.099025 4.559189 6.331637 0.973969 2.528840 39 H 6.396247 4.495044 4.500573 2.337876 3.882230 40 H 6.949980 2.579008 2.611161 5.840392 5.015134 41 H 8.317800 5.198190 2.598953 4.765938 5.404374 42 H 5.634170 2.986446 5.761472 4.855471 2.130854 43 H 2.444339 6.814276 11.095969 6.062105 6.586745 44 H 7.885776 6.055734 6.604285 4.669862 3.130675 45 H 4.406376 8.660738 12.625391 6.922667 7.889619 46 H 4.926755 7.575058 10.209820 4.173035 6.513342 47 H 6.757604 10.857992 14.509970 8.453266 9.720171 48 H 7.127334 10.033711 12.482040 6.413894 8.657955 6 7 8 9 10 6 N 0.000000 7 N 5.280489 0.000000 8 N 7.121299 2.269510 0.000000 9 N 7.620111 11.143215 13.285399 0.000000 10 C 3.258256 2.981746 4.402205 10.468058 0.000000 11 C 2.489533 4.477574 5.835656 10.057085 1.558346 12 C 3.656659 2.431278 3.608311 10.599688 1.546002 13 C 4.679932 3.328456 4.134234 11.884218 1.529520 14 C 2.976317 5.406476 6.876480 10.041644 2.541575 15 C 1.301063 4.945057 6.488754 8.878254 2.539263 16 C 5.547905 4.136843 4.250814 12.991553 2.566740 17 C 5.484127 3.632423 4.469517 12.255988 2.548310 18 C 1.377838 6.115625 7.902040 6.863673 4.427202 19 C 6.872374 5.023488 4.694223 14.278845 3.858884 20 C 6.819303 4.604470 4.894135 13.599885 3.841385 21 C 6.172940 2.211245 1.325048 12.724234 3.512923 22 C 2.318648 6.444649 7.933523 7.765838 4.747539 23 C 7.395663 5.195030 4.980190 14.530728 4.325391 24 C 2.452344 6.934544 8.884740 5.399857 5.565400 25 C 6.591865 1.327984 1.355533 12.335001 4.068693 26 C 3.742413 7.996040 9.861052 4.835586 6.806845 27 C 2.836466 6.973003 9.095013 4.836468 5.716839 28 C 4.878662 8.939131 10.895464 3.515255 7.934139 29 C 4.221005 8.032954 10.204609 3.514955 7.017206 30 C 5.078559 8.963367 11.061424 2.592942 8.034218 31 C 6.468896 10.136023 12.264413 1.169386 9.359876 32 H 3.324298 4.946174 5.916438 10.937917 2.137705 33 H 3.106327 2.718357 4.223704 9.645662 2.161364 34 H 4.059931 3.308887 3.924348 11.190607 2.202402 35 H 2.750296 5.344090 7.080163 9.269604 2.815630 36 H 4.023098 5.498002 6.754550 11.012626 2.759046 37 H 3.184588 6.416410 7.837771 10.017581 3.494547 38 H 3.846521 2.037470 4.125085 9.894890 1.933566 39 H 5.242150 3.562582 4.835950 11.546044 2.715122 40 H 7.614051 5.833556 5.192034 15.123946 4.720270 41 H 7.550805 5.203436 5.520180 13.996547 4.713277 42 H 6.475234 3.238596 2.155735 13.275625 3.897591 43 H 3.361649 7.264487 8.654728 7.725336 5.755332 44 H 7.320615 2.102259 2.148260 12.596556 4.909783 45 H 4.100828 8.250165 9.947576 5.638896 7.040229 46 H 2.459320 6.367791 8.529929 5.655440 4.999957 47 H 5.844679 9.814030 11.703383 3.496717 8.886432 48 H 4.852916 8.309451 10.541629 3.495897 7.393379 11 12 13 14 15 11 C 0.000000 12 C 2.545427 0.000000 13 C 2.525088 2.527301 0.000000 14 C 1.524849 3.897040 3.048977 0.000000 15 C 1.501345 2.898483 3.862848 2.487405 0.000000 16 C 3.176290 3.077031 1.395057 3.825447 4.501899 17 C 3.560048 3.648773 1.396604 3.589948 4.894527 18 C 3.667649 4.460400 5.895823 4.266426 2.218590 19 C 4.456179 4.380600 2.452207 4.845904 5.841101 20 C 4.739735 4.806455 2.441015 4.652396 6.154410 21 C 4.798326 2.532287 3.406024 5.983419 5.407932 22 C 3.907434 4.482229 6.148944 4.791867 2.435445 23 C 5.077266 5.075125 2.795939 5.166623 6.527285 24 C 4.931844 5.635144 7.048671 5.294809 3.579754 25 C 5.597928 3.472416 4.017124 6.504176 6.179889 26 C 6.159832 6.684461 8.310077 6.610230 4.721989 27 C 5.225282 6.034851 7.128508 5.283255 4.130563 28 C 7.355107 7.860907 9.434158 7.670328 5.972145 29 C 6.588918 7.314561 8.407228 6.555811 5.514848 30 C 7.548202 8.146372 9.486108 7.654954 6.312484 31 C 8.919713 9.484044 10.791589 8.951194 7.718906 32 H 1.095970 2.802903 2.643709 2.151543 2.110085 33 H 2.852323 1.093789 3.456424 4.184568 2.641544 34 H 2.732967 1.090720 2.894828 4.204690 3.051459 35 H 2.161445 4.180327 3.504894 1.090943 2.746885 36 H 2.167823 4.228465 2.673316 1.093000 3.441306 37 H 2.163421 4.700687 4.000636 1.092175 2.729284 38 H 3.221782 2.432724 2.693859 3.767055 3.741623 39 H 3.741109 3.894556 2.131277 3.589549 4.908264 40 H 5.173801 5.056570 3.427948 5.634483 6.492484 41 H 5.619603 5.719560 3.426259 5.352859 7.006247 42 H 4.940681 2.866421 3.708630 6.204016 5.549068 43 H 4.942885 5.334207 7.142706 5.843129 3.496037 44 H 6.458021 4.455583 4.812212 7.233875 7.034525 45 H 6.337884 6.752864 8.533785 6.952336 4.843337 46 H 4.579321 5.533185 6.327488 4.472373 3.731136 47 H 8.292610 8.712984 10.397513 8.666011 6.866410 48 H 7.058744 7.824229 8.696138 6.854683 6.151113 16 17 18 19 20 16 C 0.000000 17 C 2.371182 0.000000 18 C 6.654688 6.785405 0.000000 19 C 1.385002 2.785627 8.013203 0.000000 20 C 2.757598 1.391084 8.125348 2.427222 0.000000 21 C 3.399673 4.129699 6.919986 4.112524 4.744004 22 C 6.646752 7.239187 1.376685 8.007819 8.518175 23 C 2.366383 2.385944 8.640277 1.387410 1.386630 24 C 7.939588 7.779354 1.463941 9.285941 9.147518 25 C 4.563999 4.130618 7.412363 5.153806 4.761937 26 C 9.122666 9.108544 2.503520 10.489004 10.478586 27 C 8.193051 7.621153 2.481982 9.480337 8.980071 28 C 10.334383 10.121888 3.772587 11.690106 11.500793 29 C 9.520344 8.800744 3.759042 10.790350 10.147561 30 C 10.522259 9.992591 4.270750 11.836438 11.359294 31 C 11.871437 11.217635 5.694295 13.170266 12.572715 32 H 2.771540 3.857614 4.307624 4.002233 4.831323 33 H 4.134233 4.467157 3.694313 5.457885 5.719359 34 H 2.953059 4.200797 4.719309 4.238494 5.203382 35 H 4.542641 3.779049 4.082458 5.559648 4.935786 36 H 3.354254 2.963855 5.333764 4.137690 3.811845 37 H 4.559044 4.595513 4.285974 5.523075 5.549292 38 H 3.974525 2.856645 4.933311 5.022130 4.168642 39 H 3.352585 1.084777 6.559301 3.870362 2.148728 40 H 2.153642 3.868327 8.678515 1.082755 3.412749 41 H 3.841175 2.165429 8.883932 3.402000 1.083672 42 H 3.305612 4.622683 7.155623 3.949621 5.123530 43 H 7.559551 8.271009 2.221292 8.912346 9.538574 44 H 5.445187 4.660128 8.146803 5.910177 5.175115 45 H 9.206515 9.461730 2.733728 10.582023 10.812248 46 H 7.465274 6.702498 2.673851 8.700647 8.040368 47 H 11.247143 11.133396 4.647928 12.614611 12.513832 48 H 9.891561 8.923283 4.628722 11.102531 10.229920 21 22 23 24 25 21 C 0.000000 22 C 6.826523 0.000000 23 C 4.713892 8.828771 0.000000 24 C 8.021968 2.532183 9.799844 0.000000 25 C 2.087518 7.663015 5.218506 8.238036 0.000000 26 C 8.984239 3.010787 11.079843 1.404467 9.261354 27 C 8.370928 3.777806 9.801596 1.403953 8.277382 28 C 10.108218 4.393522 12.196964 2.426322 10.190665 29 C 9.565349 4.954370 11.043293 2.426515 9.301524 30 C 10.381130 5.210667 12.189383 2.806916 10.216660 31 C 11.654364 6.609811 13.463458 4.230472 11.355237 32 H 4.769461 4.221019 4.862380 5.680616 5.927401 33 H 3.262112 3.775560 6.107024 4.764714 3.893122 34 H 2.650538 4.428577 5.190771 6.028926 4.135096 35 H 6.310754 4.897534 5.693596 4.864192 6.503470 36 H 5.950836 5.809854 4.301591 6.362652 6.445865 37 H 6.865698 4.715133 5.934515 5.296563 7.529355 38 H 3.741150 5.586571 5.066068 5.677631 3.228063 39 H 4.614653 7.203310 3.373712 7.385989 4.192111 40 H 4.578904 8.526683 2.162791 10.012599 5.863335 41 H 5.569133 9.383574 2.144744 9.808060 5.258030 42 H 1.081415 6.867553 4.811311 8.366516 3.148627 43 H 7.540688 1.080716 9.796583 2.938320 8.439433 44 H 3.132014 8.506059 5.763279 8.846880 1.080991 45 H 8.994983 2.703565 11.293576 2.164171 9.479493 46 H 7.849550 4.050474 8.923124 2.147853 7.671426 47 H 10.905375 5.050334 13.172894 3.409782 11.037950 48 H 9.999722 5.899707 11.224335 3.410281 9.545051 26 27 28 29 30 26 C 0.000000 27 C 2.414750 0.000000 28 C 1.383421 2.789037 0.000000 29 C 2.788672 1.384626 2.427659 0.000000 30 C 2.413531 2.413730 1.404794 1.403568 0.000000 31 C 3.714746 3.715577 2.451312 2.450977 1.423557 32 H 6.801853 6.138116 8.069456 7.516431 8.390786 33 H 5.743834 5.222960 6.889656 6.460494 7.209495 34 H 6.974339 6.621723 8.238109 7.941282 8.675477 35 H 6.241357 4.594078 7.169360 5.784857 6.981873 36 H 7.690734 6.283343 8.737556 7.522366 8.671889 37 H 6.526867 5.377435 7.589868 6.622718 7.639363 38 H 6.927714 5.486839 7.829874 6.583005 7.686538 39 H 8.743591 7.054250 9.650973 8.144040 9.391629 40 H 11.159321 10.309583 12.407180 11.645736 12.639319 41 H 11.166265 9.506851 12.114587 10.596887 11.863155 42 H 9.271571 8.856028 10.470903 10.103926 10.859702 43 H 2.894380 4.318114 4.227543 5.310646 5.281383 44 H 9.869650 8.754871 10.700518 9.677091 10.618934 45 H 1.085574 3.404285 2.130995 3.874198 3.391446 46 H 3.394036 1.084502 3.873466 2.146416 3.400043 47 H 2.146282 3.873814 1.084788 3.410022 2.159405 48 H 3.873601 2.147783 3.410056 1.084943 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.786261 0.000000 33 H 8.535496 3.314111 0.000000 34 H 10.051379 2.566413 1.776751 0.000000 35 H 8.215574 3.060486 4.282469 4.713446 0.000000 36 H 9.941618 2.497293 4.739338 4.515191 1.773278 37 H 8.930382 2.487643 4.911023 4.842648 1.770675 38 H 8.873230 4.030685 2.558692 3.492853 3.462435 39 H 10.550096 4.307570 4.500383 4.653515 3.454184 40 H 13.998581 4.536288 6.138788 4.709037 6.443595 41 H 13.013849 5.806521 6.567922 6.206344 5.487333 42 H 12.176994 4.673963 3.657056 2.545230 6.692491 43 H 6.609031 5.157564 4.584010 5.183530 5.962672 44 H 11.674820 6.869658 4.781085 5.187076 7.117612 45 H 4.580241 6.830293 5.823507 6.883890 6.740681 46 H 4.594498 5.573291 4.848583 6.208181 3.670041 47 H 2.673972 8.947043 7.717883 9.026280 8.210306 48 H 2.673204 8.047954 7.029253 8.541852 5.967164 36 37 38 39 40 36 H 0.000000 37 H 1.771191 0.000000 38 H 3.965767 4.803559 0.000000 39 H 3.111419 4.644061 2.384259 0.000000 40 H 4.952991 6.188233 5.998559 4.953034 0.000000 41 H 4.476945 6.243462 4.721058 2.499922 4.300024 42 H 6.159569 6.977610 4.551301 5.271888 4.178392 43 H 6.856407 5.697211 6.559407 8.254893 9.365396 44 H 7.138040 8.291357 3.750153 4.560760 6.648340 45 H 8.033096 6.816557 7.358901 9.208020 11.166249 46 H 5.408494 4.676656 4.701093 6.084452 9.578264 47 H 9.742953 8.544391 8.813050 10.688447 13.295052 48 H 7.738865 6.973834 6.767962 8.166615 12.011974 41 42 43 44 45 41 H 0.000000 42 H 6.037797 0.000000 43 H 10.422842 7.516068 0.000000 44 H 5.469130 4.164991 9.284419 0.000000 45 H 11.574311 9.169683 2.216429 10.161382 0.000000 46 H 8.517960 8.383933 4.798877 8.125407 4.297401 47 H 13.150406 11.227456 4.671239 11.552447 2.454984 48 H 10.574169 10.614780 6.335935 9.822515 4.959105 46 47 48 46 H 0.000000 47 H 4.958253 0.000000 48 H 2.479669 4.305149 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935999 0.0606040 0.0594381 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2081075605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= -0.000001 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1351 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3353 2800. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829683 A.U. after 4 cycles NFock= 4 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 0.000000798 -0.000004046 -0.000000483 2 9 -0.000000204 -0.000002925 -0.000002217 3 9 -0.000000680 0.000002085 -0.000003616 4 8 -0.000000440 0.000002088 0.000000237 5 7 -0.000003554 -0.000001541 0.000001814 6 7 -0.000000594 0.000000064 -0.000000728 7 7 0.000000457 0.000001292 0.000006320 8 7 0.000000684 0.000000307 0.000007727 9 7 0.000000365 0.000003326 0.000003346 10 6 -0.000001939 0.000001143 -0.000000406 11 6 0.000001055 -0.000001871 -0.000001591 12 6 0.000001335 -0.000002656 0.000000404 13 6 0.000001974 0.000000883 0.000000726 14 6 0.000000074 0.000002969 -0.000003183 15 6 -0.000000529 -0.000001453 -0.000004738 16 6 0.000001525 -0.000000041 -0.000002774 17 6 0.000000675 0.000002719 -0.000000820 18 6 0.000001814 -0.000001467 -0.000000531 19 6 -0.000001965 -0.000000792 -0.000004108 20 6 0.000001212 0.000003465 -0.000001839 21 6 0.000000065 -0.000002733 0.000002968 22 6 -0.000002025 -0.000004103 -0.000001866 23 6 0.000001574 0.000001216 0.000000248 24 6 -0.000001028 -0.000000780 -0.000000485 25 6 -0.000000003 -0.000003272 0.000002879 26 6 -0.000000937 -0.000001941 0.000000207 27 6 0.000000072 0.000001501 0.000002638 28 6 0.000000159 -0.000000672 -0.000000003 29 6 0.000000679 0.000002903 0.000000247 30 6 -0.000000114 0.000001252 0.000003216 31 6 0.000000881 0.000002739 0.000001228 32 1 -0.000000108 -0.000002232 -0.000003447 33 1 -0.000000415 -0.000001810 0.000002535 34 1 -0.000001051 -0.000003954 0.000000426 35 1 0.000000369 0.000002475 -0.000003272 36 1 0.000000214 0.000002061 -0.000004730 37 1 0.000000472 0.000000751 -0.000005700 38 1 0.000000044 0.000002176 0.000001890 39 1 0.000000308 0.000004206 -0.000000584 40 1 0.000000280 -0.000001714 -0.000003253 41 1 0.000000632 0.000005051 -0.000001041 42 1 -0.000000973 -0.000004329 0.000002565 43 1 -0.000000836 -0.000005419 -0.000000668 44 1 -0.000000191 0.000001392 0.000007028 45 1 -0.000000456 -0.000003709 0.000000469 46 1 0.000000056 0.000002717 -0.000000277 47 1 -0.000000373 -0.000001909 0.000001530 48 1 0.000000640 0.000004591 0.000001710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007727 RMS 0.000002340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003287 RMS 0.000000512 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= -4.96D-10 DEPred=-5.08D-10 R= 9.77D-01 Trust test= 9.77D-01 RLast= 1.93D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00118 0.00248 0.00316 0.00470 0.00499 Eigenvalues --- 0.00824 0.00987 0.01322 0.01476 0.01497 Eigenvalues --- 0.01609 0.01804 0.01885 0.02029 0.02042 Eigenvalues --- 0.02110 0.02119 0.02130 0.02144 0.02171 Eigenvalues --- 0.02173 0.02192 0.02207 0.02212 0.02229 Eigenvalues --- 0.02239 0.02257 0.02263 0.02272 0.02425 Eigenvalues --- 0.02459 0.02484 0.02704 0.02931 0.03899 Eigenvalues --- 0.04475 0.04935 0.05007 0.05116 0.05446 Eigenvalues --- 0.05630 0.05673 0.05849 0.05945 0.06717 Eigenvalues --- 0.07619 0.08069 0.08306 0.09299 0.12723 Eigenvalues --- 0.14944 0.15685 0.15942 0.15995 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16011 0.16014 Eigenvalues --- 0.16037 0.16054 0.16160 0.16438 0.17198 Eigenvalues --- 0.17725 0.19179 0.19569 0.21100 0.22000 Eigenvalues --- 0.22563 0.22776 0.23080 0.23395 0.23833 Eigenvalues --- 0.24162 0.24382 0.24728 0.24962 0.25010 Eigenvalues --- 0.25029 0.25295 0.25764 0.26094 0.27171 Eigenvalues --- 0.27978 0.28335 0.29337 0.30016 0.31358 Eigenvalues --- 0.32312 0.32659 0.33291 0.33901 0.34375 Eigenvalues --- 0.34406 0.34522 0.34630 0.34946 0.35314 Eigenvalues --- 0.35366 0.35386 0.35445 0.35541 0.35636 Eigenvalues --- 0.35686 0.35906 0.35924 0.36249 0.36428 Eigenvalues --- 0.37542 0.39985 0.41450 0.42104 0.42235 Eigenvalues --- 0.43137 0.43370 0.44957 0.45086 0.46203 Eigenvalues --- 0.46503 0.46732 0.47068 0.47319 0.47719 Eigenvalues --- 0.48311 0.48481 0.49097 0.50758 0.52164 Eigenvalues --- 0.53014 0.53335 0.54417 0.56001 0.60962 Eigenvalues --- 0.62188 0.64701 1.22383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.49583182D-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= 1.18355140D-03 Quartic linear search produced a step of -0.07916. Iteration 1 RMS(Cart)= 0.00007479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31858 0.00000 -0.00000 -0.00000 -0.00000 3.31858 R2 3.23271 -0.00000 0.00000 -0.00000 -0.00000 3.23271 R3 2.56507 0.00000 -0.00000 -0.00000 -0.00000 2.56507 R4 2.53949 0.00000 0.00000 -0.00000 -0.00000 2.53949 R5 2.66795 0.00000 0.00000 -0.00000 -0.00000 2.66795 R6 1.84053 0.00000 -0.00000 0.00000 0.00000 1.84053 R7 2.57198 -0.00000 0.00000 -0.00001 -0.00001 2.57197 R8 2.73760 0.00000 -0.00000 -0.00000 -0.00000 2.73760 R9 2.54334 -0.00000 -0.00000 0.00000 0.00000 2.54334 R10 2.45865 -0.00000 -0.00000 0.00000 0.00000 2.45866 R11 2.60374 0.00000 -0.00000 0.00000 0.00000 2.60374 R12 2.50953 -0.00000 0.00000 -0.00000 -0.00000 2.50953 R13 2.50398 -0.00000 -0.00000 0.00000 0.00000 2.50398 R14 2.56159 0.00000 -0.00000 0.00000 0.00000 2.56159 R15 2.20982 -0.00000 -0.00000 0.00000 0.00000 2.20982 R16 2.94485 0.00000 -0.00000 0.00000 0.00000 2.94485 R17 2.92152 -0.00000 0.00000 -0.00000 -0.00000 2.92152 R18 2.89037 -0.00000 0.00000 -0.00001 -0.00001 2.89037 R19 2.88155 -0.00000 0.00000 -0.00000 -0.00000 2.88155 R20 2.83713 -0.00000 0.00000 0.00000 0.00000 2.83713 R21 2.07108 0.00000 0.00000 -0.00000 -0.00000 2.07108 R22 2.06696 0.00000 -0.00000 0.00000 0.00000 2.06696 R23 2.06116 0.00000 0.00000 -0.00000 -0.00000 2.06116 R24 2.63627 -0.00000 0.00000 -0.00000 -0.00000 2.63627 R25 2.63920 0.00000 -0.00000 0.00000 0.00000 2.63920 R26 2.06158 -0.00000 -0.00000 0.00000 0.00000 2.06159 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06391 0.00000 -0.00000 0.00000 0.00000 2.06391 R29 2.61727 0.00000 -0.00000 0.00000 0.00000 2.61728 R30 2.62877 -0.00000 0.00000 -0.00000 -0.00000 2.62877 R31 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R32 2.60156 -0.00000 0.00000 0.00000 0.00000 2.60156 R33 2.76645 -0.00000 0.00000 -0.00000 -0.00000 2.76645 R34 2.62183 -0.00000 0.00000 -0.00000 -0.00000 2.62182 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62035 0.00000 -0.00000 0.00000 0.00000 2.62035 R37 2.04784 -0.00000 -0.00000 0.00000 0.00000 2.04784 R38 2.04358 0.00000 0.00000 -0.00000 -0.00000 2.04358 R39 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R40 2.65406 -0.00000 -0.00000 0.00000 0.00000 2.65406 R41 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R42 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R43 2.61429 0.00000 -0.00000 0.00000 0.00000 2.61429 R44 2.05144 0.00000 0.00000 -0.00000 -0.00000 2.05144 R45 2.61656 0.00000 -0.00000 0.00000 0.00000 2.61657 R46 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 R47 2.65468 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R48 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R49 2.65236 -0.00000 -0.00000 0.00000 0.00000 2.65236 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05024 R51 2.69013 0.00000 0.00000 0.00000 0.00000 2.69013 A1 1.55765 -0.00000 0.00000 0.00000 0.00000 1.55765 A2 1.86475 0.00000 0.00000 -0.00000 -0.00000 1.86475 A3 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A4 1.91197 0.00000 0.00000 0.00000 0.00000 1.91198 A5 2.26756 0.00000 -0.00000 0.00001 0.00001 2.26757 A6 1.95112 0.00000 0.00000 -0.00000 -0.00000 1.95112 A7 1.78003 0.00000 -0.00000 -0.00000 -0.00000 1.78003 A8 1.78526 -0.00000 0.00000 -0.00000 -0.00000 1.78525 A9 1.86450 0.00000 0.00000 0.00000 0.00000 1.86451 A10 1.89861 0.00000 0.00000 -0.00000 0.00000 1.89861 A11 1.93319 -0.00000 -0.00000 -0.00000 -0.00000 1.93319 A12 1.92265 0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.91490 0.00000 0.00000 -0.00000 -0.00000 1.91490 A14 1.92892 -0.00000 -0.00000 0.00001 0.00001 1.92893 A15 1.93796 -0.00000 -0.00000 0.00000 0.00000 1.93796 A16 1.95765 -0.00000 -0.00000 0.00000 0.00000 1.95766 A17 1.84964 0.00000 0.00000 -0.00000 -0.00000 1.84964 A18 1.92964 0.00000 0.00000 -0.00000 -0.00000 1.92964 A19 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.87868 -0.00000 -0.00000 -0.00000 -0.00000 1.87868 A21 1.93267 -0.00000 0.00000 -0.00000 -0.00000 1.93267 A22 1.90006 -0.00000 0.00000 0.00000 0.00000 1.90006 A23 1.87587 0.00000 -0.00000 -0.00000 -0.00000 1.87587 A24 1.89739 0.00000 0.00000 -0.00000 -0.00000 1.89738 A25 1.95714 0.00000 -0.00000 0.00001 0.00000 1.95715 A26 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A27 2.14070 -0.00000 -0.00000 0.00000 0.00000 2.14070 A28 2.11282 -0.00000 -0.00000 -0.00000 -0.00000 2.11282 A29 2.02962 0.00000 0.00000 -0.00000 -0.00000 2.02962 A30 1.92582 0.00000 -0.00000 0.00000 0.00000 1.92582 A31 1.93253 0.00000 -0.00000 0.00000 0.00000 1.93253 A32 1.92728 0.00000 0.00000 -0.00000 -0.00000 1.92728 A33 1.89501 -0.00000 0.00000 -0.00000 -0.00000 1.89501 A34 1.89198 -0.00000 0.00000 -0.00000 -0.00000 1.89198 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89017 A36 1.98684 -0.00000 0.00000 0.00000 0.00000 1.98684 A37 2.11148 -0.00000 0.00000 -0.00000 -0.00000 2.11148 A38 2.18485 0.00000 -0.00000 0.00000 0.00000 2.18485 A39 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04520 0.00000 0.00000 -0.00000 -0.00000 2.04520 A41 2.16047 0.00000 -0.00000 0.00000 0.00000 2.16047 A42 2.13352 -0.00000 0.00000 -0.00000 -0.00000 2.13352 A43 2.05672 0.00000 -0.00000 0.00001 0.00000 2.05673 A44 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09292 A45 2.00107 -0.00000 0.00000 0.00000 0.00000 2.00107 A46 2.08166 -0.00000 -0.00000 0.00000 0.00000 2.08166 A47 2.20044 0.00000 0.00000 -0.00000 -0.00000 2.20044 A48 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 A49 2.11296 -0.00000 -0.00000 0.00000 0.00000 2.11297 A50 2.12471 0.00000 0.00000 -0.00000 -0.00000 2.12471 A51 2.06647 0.00000 -0.00000 0.00000 0.00000 2.06647 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09447 -0.00000 0.00000 -0.00000 0.00000 2.09447 A54 1.93150 -0.00000 -0.00000 -0.00000 -0.00000 1.93150 A55 2.13627 0.00000 0.00000 -0.00000 -0.00000 2.13627 A56 2.21537 -0.00000 -0.00000 0.00000 0.00000 2.21538 A57 1.92806 0.00000 -0.00000 0.00000 0.00000 1.92806 A58 2.10431 -0.00000 0.00000 -0.00001 -0.00001 2.10431 A59 2.25075 0.00000 -0.00000 0.00000 0.00000 2.25075 A60 2.06820 0.00000 -0.00000 0.00000 0.00000 2.06820 A61 2.08421 -0.00000 0.00000 -0.00000 -0.00000 2.08421 A62 2.13078 0.00000 0.00000 -0.00000 -0.00000 2.13078 A63 2.12154 0.00000 -0.00000 0.00000 0.00000 2.12154 A64 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A65 2.06985 -0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.01577 0.00000 -0.00000 0.00000 0.00000 2.01577 A67 2.11538 0.00000 0.00000 -0.00000 -0.00000 2.11538 A68 2.15200 -0.00000 -0.00000 0.00000 0.00000 2.15200 A69 2.11162 0.00000 -0.00000 -0.00000 -0.00000 2.11162 A70 2.09742 -0.00000 -0.00000 0.00000 0.00000 2.09742 A71 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A72 2.11103 0.00000 -0.00000 0.00000 0.00000 2.11104 A73 2.07308 -0.00000 -0.00000 -0.00000 -0.00000 2.07308 A74 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A75 2.09274 0.00000 0.00000 -0.00000 -0.00000 2.09274 A76 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A77 2.09020 -0.00000 -0.00000 0.00000 0.00000 2.09020 A78 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A79 2.10072 0.00000 -0.00000 0.00000 0.00000 2.10073 A80 2.08941 -0.00000 -0.00000 0.00000 0.00000 2.08941 A81 2.08807 -0.00000 -0.00000 0.00000 0.00000 2.08807 A82 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A83 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A84 3.14193 -0.00000 0.00000 -0.00001 -0.00001 3.14193 A85 3.14214 -0.00000 -0.00000 0.00001 0.00001 3.14215 D1 0.00793 -0.00000 -0.00000 -0.00000 -0.00000 0.00793 D2 -3.12887 -0.00000 -0.00000 -0.00000 -0.00000 -3.12887 D3 -0.00652 0.00000 -0.00000 0.00000 0.00000 -0.00651 D4 -3.13665 0.00000 -0.00000 0.00000 0.00000 -3.13665 D5 -2.87715 -0.00000 0.00000 -0.00005 -0.00005 -2.87720 D6 -0.80207 0.00000 0.00000 -0.00006 -0.00005 -0.80213 D7 1.32131 -0.00000 0.00000 -0.00005 -0.00005 1.32126 D8 3.00389 -0.00000 -0.00000 0.00005 0.00005 3.00394 D9 0.01618 -0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-3.698789D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759293 -1.459943 2.590190 2 9 0 -3.560351 -1.039107 1.722551 3 9 0 -6.949749 -0.992232 -1.515085 4 8 0 -0.808372 0.394006 -1.199180 5 7 0 -2.252327 1.997071 0.863486 6 7 0 1.599770 -1.024746 0.196922 7 7 0 -2.028277 2.789269 -0.220314 8 7 0 -3.933414 3.411116 0.844785 9 7 0 8.791468 0.594544 -1.732704 10 6 0 -1.523169 -0.147217 -0.108595 11 6 0 -0.842855 -1.502980 0.248518 12 6 0 -1.423907 0.829579 1.085614 13 6 0 -2.986158 -0.387307 -0.484678 14 6 0 -0.759383 -2.411993 -0.972913 15 6 0 0.516129 -1.311759 0.857314 16 6 0 -3.939137 -0.820196 0.437612 17 6 0 -3.440625 -0.167959 -1.786927 18 6 0 2.688558 -0.896607 1.031523 19 6 0 -5.272236 -1.030524 0.126421 20 6 0 -4.767860 -0.366631 -2.153109 21 6 0 -3.394325 2.373499 1.468073 22 6 0 2.415730 -1.096067 2.366081 23 6 0 -5.662157 -0.795880 -1.184231 24 6 0 3.996682 -0.576531 0.457516 25 6 0 -3.065684 3.617138 -0.176033 26 6 0 5.137802 -0.432969 1.263595 27 6 0 4.128381 -0.406732 -0.929894 28 6 0 6.368767 -0.132348 0.708430 29 6 0 5.355092 -0.106056 -1.497313 30 6 0 6.488539 0.033695 -0.681364 31 6 0 7.752909 0.341889 -1.258338 32 1 0 -1.482706 -1.971544 1.004950 33 1 0 -0.383305 1.149320 1.191858 34 1 0 -1.748620 0.370466 2.020198 35 1 0 -0.117392 -1.966371 -1.734113 36 1 0 -1.750832 -2.572554 -1.404072 37 1 0 -0.343886 -3.383685 -0.697190 38 1 0 -1.065000 1.331058 -1.267668 39 1 0 -2.719148 0.163019 -2.526296 40 1 0 -5.976130 -1.362128 0.879369 41 1 0 -5.108983 -0.194191 -3.167134 42 1 0 -3.776589 1.873289 2.347347 43 1 0 3.089530 -1.059564 3.210242 44 1 0 -3.187668 4.401840 -0.909453 45 1 0 5.064949 -0.557347 2.339557 46 1 0 3.248806 -0.515117 -1.554989 47 1 0 7.243366 -0.024139 1.340990 48 1 0 5.446072 0.022444 -2.570770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425972 0.000000 3 F 8.746505 4.687483 0.000000 4 O 4.500447 4.261892 6.303805 0.000000 5 N 4.899215 3.415742 6.054693 2.984864 0.000000 6 N 2.573622 5.380948 8.719305 3.124276 4.941086 7 N 5.807348 4.558338 6.340115 2.860705 1.361029 8 N 6.985353 4.551278 5.835815 4.800692 2.196800 9 N 9.350089 12.929619 15.822488 9.616745 11.431215 10 C 3.770454 2.880742 5.669218 1.411820 2.464666 11 C 2.837633 3.126138 6.376935 2.386540 3.822976 12 C 3.503145 2.908964 6.373190 2.406012 1.448674 13 C 4.963241 2.372004 4.139773 2.421511 2.835720 14 C 3.988543 4.122592 6.374190 2.815532 5.004106 15 C 1.756117 4.176203 7.840262 2.982131 4.314249 16 C 5.207506 1.357376 3.592548 3.735648 3.311146 17 C 6.202232 3.617965 3.614869 2.754997 3.622719 18 C 2.543393 6.288616 9.969519 4.343988 5.728345 19 C 6.529464 2.340567 2.347351 4.869557 4.339291 20 C 7.365028 4.114735 2.357772 4.143199 4.584195 21 C 5.762549 3.426106 5.733098 4.209488 1.345877 22 C 1.710676 6.010900 10.138364 5.032518 5.797934 23 C 7.478119 3.595293 1.343842 4.997528 4.860109 24 C 3.976103 7.676135 11.130512 5.174469 6.770402 25 C 6.932474 5.052716 6.174570 4.065818 2.089682 26 C 4.688909 8.731318 12.415423 6.488924 7.789684 27 C 4.985077 8.157939 11.109015 5.008515 7.050383 28 C 6.063804 10.021878 13.530199 7.444954 8.881538 29 C 6.297782 9.524875 12.336723 6.190899 8.238285 30 C 6.764486 10.387969 13.503155 7.324129 9.090882 31 C 8.183423 11.780607 14.765295 8.561644 10.360816 32 H 2.793078 2.387677 6.099031 3.302838 4.045025 33 H 3.173187 3.894158 7.418353 2.543274 2.078401 34 H 3.156726 2.314705 6.434820 3.353955 2.058530 35 H 4.441243 4.966117 6.904927 2.516939 5.197532 36 H 4.846933 3.924486 5.434931 3.119405 5.125893 37 H 3.965432 4.658094 7.072865 3.839100 5.918647 38 H 5.099098 4.559152 6.331600 0.973969 2.528860 39 H 6.396248 4.495046 4.500570 2.337875 3.882305 40 H 6.949993 2.579009 2.611161 5.840385 5.015095 41 H 8.317786 5.198189 2.598952 4.765929 5.404443 42 H 5.634149 2.986499 5.761816 4.855558 2.130854 43 H 2.444334 6.814291 11.095961 6.062137 6.586783 44 H 7.885842 6.055596 6.604245 4.669875 3.130670 45 H 4.406378 8.660750 12.625385 6.922689 7.889636 46 H 4.926751 7.575055 10.209786 4.172984 6.513261 47 H 6.757605 10.857995 14.509957 8.453271 9.720158 48 H 7.127333 10.033701 12.482003 6.413843 8.657863 6 7 8 9 10 6 N 0.000000 7 N 5.280485 0.000000 8 N 7.121287 2.269511 0.000000 9 N 7.620111 11.143206 13.285299 0.000000 10 C 3.258242 2.981705 4.402266 10.468032 0.000000 11 C 2.489536 4.477547 5.835703 10.057089 1.558348 12 C 3.656627 2.431275 3.608317 10.599625 1.546001 13 C 4.679919 3.328371 4.134341 11.884195 1.529516 14 C 2.976335 5.406442 6.876561 10.041679 2.541579 15 C 1.301065 4.945070 6.488771 8.878255 2.539267 16 C 5.547906 4.136724 4.250861 12.991538 2.566738 17 C 5.484097 3.632382 4.469735 12.255956 2.548307 18 C 1.377838 6.115661 7.902016 6.863673 4.427200 19 C 6.872370 5.023377 4.694322 14.278830 3.858882 20 C 6.819272 4.604423 4.894389 13.599852 3.841380 21 C 6.172915 2.211245 1.325049 12.724119 3.512992 22 C 2.318648 6.444725 7.933516 7.765838 4.747553 23 C 7.395643 5.194950 4.980389 14.530705 4.325388 24 C 2.452345 6.934565 8.884691 5.399857 5.565388 25 C 6.591862 1.327984 1.355533 12.334965 4.068694 26 C 3.742414 7.996093 9.861002 4.835584 6.806842 27 C 2.836464 6.972974 9.094943 4.836470 5.716808 28 C 4.878663 8.939170 10.895397 3.515251 7.934129 29 C 4.221003 8.032918 10.204522 3.514958 7.017173 30 C 5.078557 8.963365 11.061339 2.592943 8.034193 31 C 6.468894 10.136013 12.264315 1.169386 9.359848 32 H 3.324303 4.946136 5.916473 10.937925 2.137706 33 H 3.106291 2.718382 4.223678 9.645585 2.161359 34 H 4.059885 3.308884 3.924344 11.190529 2.202403 35 H 2.750309 5.344079 7.080262 9.269632 2.815642 36 H 4.023111 5.497945 6.754652 11.012657 2.759049 37 H 3.184623 6.416381 7.837839 10.017649 3.494550 38 H 3.846535 2.037457 4.125154 9.894882 1.933563 39 H 5.242113 3.562590 4.836194 11.546008 2.715123 40 H 7.614054 5.833433 5.192085 15.123936 4.720269 41 H 7.550765 5.203415 5.520480 13.996508 4.713272 42 H 6.475196 3.238595 2.155736 13.275468 3.897690 43 H 3.361651 7.264584 8.654716 7.725341 5.755349 44 H 7.320619 2.102257 2.148260 12.596545 4.909771 45 H 4.100831 8.250251 9.947541 5.638893 7.040238 46 H 2.459316 6.367726 8.529860 5.655444 4.999915 47 H 5.844680 9.814087 11.703316 3.496711 8.886427 48 H 4.852913 8.309384 10.541531 3.495902 7.393336 11 12 13 14 15 11 C 0.000000 12 C 2.545424 0.000000 13 C 2.525084 2.527302 0.000000 14 C 1.524849 3.897039 3.048976 0.000000 15 C 1.501345 2.898482 3.862845 2.487403 0.000000 16 C 3.176304 3.077019 1.395056 3.825471 4.501909 17 C 3.560017 3.648798 1.396606 3.589897 4.894506 18 C 3.667651 4.460383 5.895816 4.266433 2.218591 19 C 4.456179 4.380602 2.452208 4.845909 5.841102 20 C 4.739701 4.806482 2.441015 4.652339 6.154385 21 C 4.798375 2.532293 3.406154 5.983499 5.407940 22 C 3.907433 4.482245 6.148948 4.791856 2.435443 23 C 5.077246 5.075143 2.795939 5.166591 6.527270 24 C 4.931847 5.635108 7.048659 5.294828 3.579755 25 C 5.597930 3.472415 4.017109 6.504188 6.179905 26 C 6.159835 6.684440 8.310071 6.610242 4.721991 27 C 5.225285 6.034786 7.128482 5.283290 4.130562 28 C 7.355111 7.860874 9.434147 7.670347 5.972148 29 C 6.588921 7.314490 8.407199 6.555848 5.514848 30 C 7.548205 8.146315 9.486085 7.654983 6.312484 31 C 8.919715 9.483982 10.791563 8.951226 7.718906 32 H 1.095970 2.802901 2.643703 2.151541 2.110084 33 H 2.852327 1.093789 3.456419 4.184568 2.641555 34 H 2.732958 1.090720 2.894844 4.204685 3.051437 35 H 2.161447 4.180333 3.504904 1.090944 2.746882 36 H 2.167824 4.228466 2.673316 1.093000 3.441305 37 H 2.163419 4.700684 4.000631 1.092175 2.729282 38 H 3.221791 2.432742 2.693826 3.767056 3.741657 39 H 3.741072 3.894592 2.131281 3.589479 4.908239 40 H 5.173811 5.056565 3.427948 5.634501 6.492492 41 H 5.619559 5.719594 3.426259 5.352782 7.006213 42 H 4.940755 2.866428 3.708832 6.204134 5.549068 43 H 4.942882 5.334231 7.142713 5.843113 3.496035 44 H 6.458013 4.455580 4.812168 7.233872 7.034543 45 H 6.337887 6.752865 8.533788 6.952338 4.843340 46 H 4.579323 5.533104 6.327454 4.472418 3.731134 47 H 8.292614 8.712960 10.397505 8.666025 6.866412 48 H 7.058747 7.824144 8.696101 6.854728 6.151113 16 17 18 19 20 16 C 0.000000 17 C 2.371182 0.000000 18 C 6.654690 6.785386 0.000000 19 C 1.385002 2.785627 8.013200 0.000000 20 C 2.757597 1.391084 8.125326 2.427222 0.000000 21 C 3.399758 4.129913 6.919944 4.112658 4.744246 22 C 6.646761 7.239182 1.376685 8.007821 8.518164 23 C 2.366382 2.385945 8.640263 1.387409 1.386631 24 C 7.939584 7.779331 1.463941 9.285934 9.147493 25 C 4.563925 4.130681 7.412381 5.153748 4.762001 26 C 9.122665 9.108530 2.503521 10.489001 10.478569 27 C 8.193038 7.621113 2.481980 9.480322 8.980032 28 C 10.334378 10.121870 3.772588 11.690099 11.500772 29 C 9.520327 8.800701 3.759041 10.790332 10.147518 30 C 10.522246 9.992558 4.270750 11.836423 11.359261 31 C 11.871420 11.217600 5.694294 13.170250 12.572680 32 H 2.771557 3.857582 4.307625 4.002233 4.831285 33 H 4.134225 4.467168 3.694301 5.457886 5.719374 34 H 2.953069 4.200831 4.719268 4.238518 5.203424 35 H 4.542669 3.779015 4.082462 5.559660 4.935745 36 H 3.354286 2.963790 5.333770 4.137698 3.811772 37 H 4.559066 4.595455 4.285991 5.523073 5.549222 38 H 3.974485 2.856619 4.933353 5.022090 4.168612 39 H 3.352586 1.084777 6.559281 3.870363 2.148725 40 H 2.153643 3.868328 8.678518 1.082755 3.412749 41 H 3.841174 2.165428 8.883904 3.402000 1.083672 42 H 3.305808 4.622963 7.155545 3.949886 5.123862 43 H 7.559559 8.271008 2.221294 8.912347 9.538567 44 H 5.445084 4.660151 8.146837 5.910079 5.175133 45 H 9.206522 9.461727 2.733731 10.582025 10.812241 46 H 7.465256 6.702447 2.673848 8.700628 8.040319 47 H 11.247140 11.133382 4.647929 12.614606 12.513816 48 H 9.891539 8.923230 4.628721 11.102509 10.229869 21 22 23 24 25 21 C 0.000000 22 C 6.826496 0.000000 23 C 4.714100 8.828765 0.000000 24 C 8.021900 2.532182 9.799827 0.000000 25 C 2.087517 7.663064 5.218511 8.238037 0.000000 26 C 8.984167 3.010789 11.079832 1.404467 9.261376 27 C 8.370844 3.777804 9.801569 1.403953 8.277343 28 C 10.108130 4.393525 12.196950 2.426323 10.190672 29 C 9.565250 4.954370 11.043263 2.426516 9.301475 30 C 10.381029 5.210667 12.189359 2.806915 10.216634 31 C 11.654252 6.609811 13.463432 4.230472 11.355201 32 H 4.769504 4.221012 4.862356 5.680619 5.927386 33 H 3.262078 3.775600 6.107035 4.764672 3.893124 34 H 2.650534 4.428562 5.190809 6.028870 4.135090 35 H 6.310845 4.897523 5.693579 4.864206 6.503508 36 H 5.950943 5.809846 4.301553 6.362668 6.445867 37 H 6.865763 4.715114 5.934471 5.296602 7.529363 38 H 3.741218 5.586640 5.066031 5.677656 3.228090 39 H 4.614875 7.203307 3.373711 7.385963 4.192227 40 H 4.578996 8.526688 2.162790 10.012597 5.863247 41 H 5.569401 9.383558 2.144745 9.808028 5.258135 42 H 1.081415 6.867477 4.811639 8.366410 3.148625 43 H 7.540653 1.080715 9.796578 2.938323 8.439494 44 H 3.132013 8.506126 5.763235 8.846902 1.080991 45 H 8.994924 2.703568 11.293572 2.164171 9.479542 46 H 7.849471 4.050470 8.923090 2.147852 7.671365 47 H 10.905287 5.050337 13.172883 3.409783 11.037969 48 H 9.999616 5.899707 11.224299 3.410282 9.544977 26 27 28 29 30 26 C 0.000000 27 C 2.414749 0.000000 28 C 1.383422 2.789037 0.000000 29 C 2.788674 1.384627 2.427660 0.000000 30 C 2.413531 2.413729 1.404793 1.403569 0.000000 31 C 3.714746 3.715577 2.451311 2.450977 1.423557 32 H 6.801855 6.138122 8.069461 7.516438 8.390791 33 H 5.743814 5.222876 6.889619 6.460403 7.209425 34 H 6.974293 6.621647 8.238053 7.941201 8.675404 35 H 6.241365 4.594108 7.169374 5.784888 6.981895 36 H 7.690745 6.283373 8.737572 7.522398 8.671913 37 H 6.526891 5.377506 7.589906 6.622794 7.639422 38 H 6.927759 5.486822 7.829905 6.582980 7.686537 39 H 8.743577 7.054202 9.650953 8.143989 9.391592 40 H 11.159321 10.309575 12.407178 11.645726 12.639311 41 H 11.166243 9.506803 12.114561 10.596836 11.863115 42 H 9.271445 8.855921 10.470762 10.103802 10.859560 43 H 2.894387 4.318116 4.227551 5.310652 5.281389 44 H 9.869700 8.754848 10.700554 9.677059 10.618931 45 H 1.085574 3.404284 2.130995 3.874199 3.391445 46 H 3.394035 1.084502 3.873466 2.146416 3.400042 47 H 2.146283 3.873813 1.084788 3.410023 2.159404 48 H 3.873602 2.147784 3.410057 1.084942 2.157944 31 32 33 34 35 31 C 0.000000 32 H 9.786267 0.000000 33 H 8.535419 3.314122 0.000000 34 H 10.051301 2.566408 1.776751 0.000000 35 H 8.215598 3.060486 4.282469 4.713445 0.000000 36 H 9.941645 2.497296 4.739338 4.515196 1.773277 37 H 8.930446 2.487636 4.911026 4.842636 1.770675 38 H 8.873222 4.030688 2.558711 3.492869 3.462451 39 H 10.550057 4.307533 4.500402 4.653555 3.454126 40 H 13.998570 4.536300 6.138787 4.709057 6.443618 41 H 13.013806 5.806475 6.567942 6.206391 5.487272 42 H 12.176841 4.674041 3.657002 2.545223 6.692610 43 H 6.609038 5.157553 4.584062 5.183520 5.962658 44 H 11.674809 6.869632 4.781093 5.187069 7.117638 45 H 4.580240 6.830294 5.823521 6.883861 6.740682 46 H 4.594498 5.573299 4.848479 6.208098 3.670083 47 H 2.673970 8.947046 7.717859 9.026231 8.210316 48 H 2.673205 8.047964 7.029143 8.541762 5.967203 36 37 38 39 40 36 H 0.000000 37 H 1.771190 0.000000 38 H 3.965748 4.803566 0.000000 39 H 3.111331 4.643986 2.384254 0.000000 40 H 4.953016 6.188247 5.998517 4.953035 0.000000 41 H 4.476849 6.243368 4.721033 2.499917 4.300023 42 H 6.159735 6.977709 4.551380 5.272153 4.178620 43 H 6.856393 5.697183 6.559487 8.254896 9.365399 44 H 7.138018 8.291354 3.750165 4.560844 6.648212 45 H 8.033099 6.816561 7.358969 9.208019 11.166254 46 H 5.408530 4.676744 4.701046 6.084388 9.578255 47 H 9.742966 8.544420 8.813093 10.688434 13.295051 48 H 7.738903 6.973925 6.767910 8.166551 12.011960 41 42 43 44 45 41 H 0.000000 42 H 6.038149 0.000000 43 H 10.422831 7.515969 0.000000 44 H 5.469193 4.164990 9.284505 0.000000 45 H 11.574300 9.169560 2.216437 10.161461 0.000000 46 H 8.517901 8.383846 4.798877 8.125354 4.297400 47 H 13.150385 11.227305 4.671248 11.552500 2.454984 48 H 10.574108 10.614658 6.335940 9.822451 4.959105 46 47 48 46 H 0.000000 47 H 4.958253 0.000000 48 H 2.479670 4.305149 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935946 0.0606042 0.0594383 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2063999116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= -0.000002 0.000004 0.000000 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1461 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 481. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1351 250. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829683 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 -0.000000121 -0.000004327 -0.000000735 2 9 -0.000000169 -0.000003323 -0.000001901 3 9 -0.000000865 0.000002043 -0.000003477 4 8 0.000000780 0.000001394 -0.000000302 5 7 -0.000002295 -0.000000472 0.000005675 6 7 -0.000001663 -0.000000551 0.000000693 7 7 -0.000002175 0.000000276 0.000003672 8 7 0.000000173 -0.000001890 0.000005659 9 7 -0.000000774 0.000003438 0.000003612 10 6 -0.000001020 0.000000836 0.000000189 11 6 0.000001419 -0.000000698 -0.000002276 12 6 0.000001901 -0.000002748 0.000000322 13 6 0.000000447 0.000000355 -0.000001024 14 6 0.000000127 0.000002368 -0.000003865 15 6 0.000000365 -0.000000510 -0.000005340 16 6 0.000001260 -0.000000515 -0.000002402 17 6 0.000000535 0.000002668 -0.000000493 18 6 0.000001408 -0.000001416 -0.000000448 19 6 -0.000002144 -0.000000551 -0.000004191 20 6 0.000000495 0.000003151 -0.000001535 21 6 0.000000654 -0.000003300 0.000002448 22 6 -0.000001573 -0.000003888 -0.000001577 23 6 0.000002100 0.000001647 -0.000000689 24 6 -0.000000573 -0.000000772 -0.000000344 25 6 0.000001695 0.000000672 0.000004517 26 6 -0.000000342 -0.000001751 -0.000000357 27 6 0.000000208 0.000001501 0.000001137 28 6 -0.000001206 -0.000000939 0.000000126 29 6 0.000000733 0.000002836 0.000002007 30 6 0.000000040 0.000001711 0.000002136 31 6 0.000001942 0.000002243 0.000001237 32 1 -0.000000590 -0.000002246 -0.000003027 33 1 -0.000000221 -0.000001968 0.000002630 34 1 -0.000000962 -0.000003807 0.000000485 35 1 0.000000267 0.000002689 -0.000003004 36 1 0.000000206 0.000002110 -0.000004602 37 1 0.000000447 0.000000840 -0.000005761 38 1 -0.000000152 0.000002022 0.000002396 39 1 0.000000578 0.000004090 -0.000000056 40 1 0.000000372 -0.000001802 -0.000003026 41 1 0.000000550 0.000005036 -0.000001007 42 1 -0.000001123 -0.000004544 0.000002616 43 1 -0.000000367 -0.000005233 -0.000000897 44 1 -0.000000420 0.000001645 0.000006936 45 1 -0.000000545 -0.000003800 0.000000924 46 1 0.000000163 0.000002761 -0.000000136 47 1 -0.000000135 -0.000001878 0.000001741 48 1 0.000000569 0.000004594 0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006936 RMS 0.000002288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002079 RMS 0.000000413 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= -3.91D-10 DEPred=-3.70D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.93D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 ITU= 0 Eigenvalues --- 0.00124 0.00256 0.00279 0.00472 0.00502 Eigenvalues --- 0.00814 0.00976 0.01319 0.01464 0.01511 Eigenvalues --- 0.01595 0.01804 0.01886 0.02030 0.02042 Eigenvalues --- 0.02113 0.02120 0.02132 0.02145 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02212 0.02231 Eigenvalues --- 0.02239 0.02257 0.02263 0.02273 0.02433 Eigenvalues --- 0.02467 0.02551 0.02751 0.03007 0.03899 Eigenvalues --- 0.04704 0.04962 0.05147 0.05239 0.05446 Eigenvalues --- 0.05630 0.05672 0.05885 0.05942 0.06731 Eigenvalues --- 0.07612 0.08060 0.08290 0.09303 0.12733 Eigenvalues --- 0.14806 0.15722 0.15959 0.15998 0.16000 Eigenvalues --- 0.16002 0.16003 0.16009 0.16012 0.16028 Eigenvalues --- 0.16048 0.16135 0.16194 0.16451 0.17288 Eigenvalues --- 0.17795 0.19180 0.19589 0.20315 0.22011 Eigenvalues --- 0.22544 0.22917 0.23129 0.23390 0.23826 Eigenvalues --- 0.24141 0.24385 0.24739 0.24965 0.25010 Eigenvalues --- 0.25121 0.25270 0.25719 0.26068 0.27235 Eigenvalues --- 0.28280 0.28360 0.29249 0.30038 0.31637 Eigenvalues --- 0.32121 0.32513 0.33270 0.33946 0.34394 Eigenvalues --- 0.34416 0.34520 0.34608 0.34917 0.35334 Eigenvalues --- 0.35369 0.35407 0.35447 0.35546 0.35626 Eigenvalues --- 0.35677 0.35862 0.35922 0.36343 0.36522 Eigenvalues --- 0.37048 0.40516 0.41473 0.42008 0.42238 Eigenvalues --- 0.43118 0.43568 0.44933 0.45177 0.46162 Eigenvalues --- 0.46395 0.46719 0.47080 0.47293 0.47647 Eigenvalues --- 0.48138 0.48526 0.49003 0.51053 0.51695 Eigenvalues --- 0.52180 0.53085 0.54356 0.55745 0.60213 Eigenvalues --- 0.62180 0.66343 1.22700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.22250273D-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= 1.24433023D-03 Quartic linear search produced a step of -0.06632. Iteration 1 RMS(Cart)= 0.00001627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31858 0.00000 0.00000 0.00000 0.00000 3.31858 R2 3.23271 -0.00000 0.00000 -0.00000 -0.00000 3.23271 R3 2.56507 0.00000 0.00000 0.00000 0.00000 2.56507 R4 2.53949 0.00000 0.00000 0.00000 0.00000 2.53949 R5 2.66795 0.00000 0.00000 0.00000 0.00000 2.66795 R6 1.84053 0.00000 -0.00000 0.00000 0.00000 1.84054 R7 2.57197 0.00000 0.00000 -0.00000 0.00000 2.57197 R8 2.73760 0.00000 0.00000 0.00000 0.00000 2.73760 R9 2.54334 -0.00000 -0.00000 -0.00000 -0.00000 2.54334 R10 2.45866 -0.00000 -0.00000 -0.00000 -0.00000 2.45865 R11 2.60374 0.00000 -0.00000 0.00000 0.00000 2.60374 R12 2.50953 -0.00000 0.00000 -0.00000 -0.00000 2.50952 R13 2.50398 0.00000 -0.00000 0.00000 0.00000 2.50398 R14 2.56159 0.00000 -0.00000 0.00000 0.00000 2.56159 R15 2.20982 -0.00000 -0.00000 -0.00000 -0.00000 2.20982 R16 2.94485 -0.00000 -0.00000 -0.00000 -0.00000 2.94485 R17 2.92152 -0.00000 0.00000 -0.00000 -0.00000 2.92152 R18 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89036 R19 2.88155 -0.00000 0.00000 -0.00000 -0.00000 2.88155 R20 2.83713 -0.00000 -0.00000 -0.00000 -0.00000 2.83713 R21 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 R22 2.06696 0.00000 -0.00000 0.00000 0.00000 2.06696 R23 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R24 2.63627 -0.00000 0.00000 -0.00000 -0.00000 2.63627 R25 2.63920 -0.00000 -0.00000 -0.00000 -0.00000 2.63920 R26 2.06159 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R28 2.06391 0.00000 -0.00000 0.00000 0.00000 2.06391 R29 2.61728 0.00000 -0.00000 0.00000 0.00000 2.61728 R30 2.62877 0.00000 0.00000 -0.00000 -0.00000 2.62877 R31 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R32 2.60156 -0.00000 -0.00000 -0.00000 -0.00000 2.60156 R33 2.76645 -0.00000 0.00000 -0.00000 -0.00000 2.76645 R34 2.62182 -0.00000 0.00000 -0.00000 -0.00000 2.62182 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62035 0.00000 -0.00000 0.00000 0.00000 2.62035 R37 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R38 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R39 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65406 -0.00000 -0.00000 -0.00000 -0.00000 2.65406 R41 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65308 R42 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R43 2.61429 -0.00000 -0.00000 0.00000 -0.00000 2.61429 R44 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R45 2.61657 0.00000 -0.00000 0.00000 0.00000 2.61657 R46 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 R47 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R48 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R49 2.65236 -0.00000 -0.00000 -0.00000 -0.00000 2.65236 R50 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 R51 2.69013 0.00000 -0.00000 0.00000 0.00000 2.69013 A1 1.55765 -0.00000 -0.00000 -0.00000 -0.00000 1.55765 A2 1.86475 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.173060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759289 -1.459941 2.590189 2 9 0 -3.560354 -1.039104 1.722550 3 9 0 -6.949748 -0.992250 -1.515091 4 8 0 -0.808373 0.393992 -1.199190 5 7 0 -2.252322 1.997072 0.863483 6 7 0 1.599765 -1.024738 0.196922 7 7 0 -2.028270 2.789270 -0.220318 8 7 0 -3.933379 3.411154 0.844808 9 7 0 8.791465 0.594555 -1.732701 10 6 0 -1.523171 -0.147222 -0.108600 11 6 0 -0.842858 -1.502984 0.248518 12 6 0 -1.423908 0.829575 1.085608 13 6 0 -2.986158 -0.387315 -0.484682 14 6 0 -0.759391 -2.412000 -0.972910 15 6 0 0.516126 -1.311758 0.857311 16 6 0 -3.939138 -0.820199 0.437609 17 6 0 -3.440623 -0.167978 -1.786934 18 6 0 2.688553 -0.896600 1.031525 19 6 0 -5.272237 -1.030531 0.126418 20 6 0 -4.767858 -0.366654 -2.153116 21 6 0 -3.394308 2.373519 1.468081 22 6 0 2.415724 -1.096060 2.366081 23 6 0 -5.662156 -0.795896 -1.184235 24 6 0 3.996677 -0.576525 0.457517 25 6 0 -3.065653 3.617167 -0.176017 26 6 0 5.137799 -0.432975 1.263594 27 6 0 4.128374 -0.406715 -0.929891 28 6 0 6.368764 -0.132355 0.708428 29 6 0 5.355085 -0.106039 -1.497311 30 6 0 6.488535 0.033700 -0.681364 31 6 0 7.752905 0.341894 -1.258339 32 1 0 -1.482708 -1.971544 1.004953 33 1 0 -0.383305 1.149308 1.191864 34 1 0 -1.748633 0.370459 2.020187 35 1 0 -0.117402 -1.966384 -1.734115 36 1 0 -1.750842 -2.572561 -1.404065 37 1 0 -0.343895 -3.383693 -0.697186 38 1 0 -1.065005 1.331043 -1.267683 39 1 0 -2.719147 0.162996 -2.526304 40 1 0 -5.976129 -1.362130 0.879369 41 1 0 -5.108981 -0.194221 -3.167141 42 1 0 -3.776577 1.873308 2.347352 43 1 0 3.089523 -1.059556 3.210243 44 1 0 -3.187629 4.401876 -0.909430 45 1 0 5.064949 -0.557365 2.339555 46 1 0 3.248797 -0.515091 -1.554987 47 1 0 7.243365 -0.024156 1.340988 48 1 0 5.446062 0.022471 -2.570767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425970 0.000000 3 F 8.746503 4.687484 0.000000 4 O 4.500447 4.261893 6.303804 0.000000 5 N 4.899210 3.415744 6.054706 2.984875 0.000000 6 N 2.573622 5.380946 8.719302 3.124268 4.941075 7 N 5.807343 4.558340 6.340132 2.860716 1.361029 8 N 6.985346 4.551305 5.835887 4.800714 2.196799 9 N 9.350090 12.929618 15.822486 9.616743 11.431205 10 C 3.770453 2.880743 5.669218 1.411820 2.464672 11 C 2.837632 3.126138 6.376933 2.386538 3.822979 12 C 3.503141 2.908961 6.373193 2.406017 1.448675 13 C 4.963238 2.372004 4.139775 2.421510 2.835731 14 C 3.988543 4.122589 6.374180 2.815527 5.004109 15 C 1.756119 4.176203 7.840258 2.982126 4.314244 16 C 5.207502 1.357376 3.592550 3.735647 3.311153 17 C 6.202228 3.617965 3.614869 2.754994 3.622735 18 C 2.543393 6.288614 9.969516 4.343985 5.728336 19 C 6.529462 2.340568 2.347351 4.869557 4.339301 20 C 7.365023 4.114735 2.357772 4.143197 4.584211 21 C 5.762544 3.426123 5.733137 4.209503 1.345876 22 C 1.710675 6.010896 10.138359 5.032516 5.797924 23 C 7.478114 3.595292 1.343843 4.997526 4.860122 24 C 3.976103 7.676132 11.130509 5.174465 6.770392 25 C 6.932467 5.052736 6.174628 4.065840 2.089682 26 C 4.688909 8.731317 12.415421 6.488925 7.789680 27 C 4.985076 8.157934 11.109009 5.008505 7.050366 28 C 6.063804 10.021877 13.530197 7.444954 8.881533 29 C 6.297782 9.524871 12.336718 6.190890 8.238269 30 C 6.764487 10.387967 13.503152 7.324125 9.090872 31 C 8.183425 11.780606 14.765293 8.561641 10.360807 32 H 2.793074 2.387678 6.099030 3.302837 4.045027 33 H 3.173171 3.894151 7.418359 2.543290 2.078404 34 H 3.156729 2.314690 6.434809 3.353958 2.058528 35 H 4.441247 4.966115 6.904916 2.516934 5.197536 36 H 4.846932 3.924481 5.434918 3.119400 5.125896 37 H 3.965435 4.658093 7.072854 3.839095 5.918650 38 H 5.099100 4.559151 6.331595 0.973969 2.528870 39 H 6.396245 4.495046 4.500570 2.337873 3.882322 40 H 6.949988 2.579006 2.611165 5.840384 5.015100 41 H 8.317781 5.198188 2.598950 4.765926 5.404460 42 H 5.634146 2.986515 5.761849 4.855572 2.130854 43 H 2.444333 6.814287 11.095957 6.062136 6.586772 44 H 7.885835 6.055618 6.604314 4.669899 3.130670 45 H 4.406378 8.660751 12.625385 6.922695 7.889638 46 H 4.926751 7.575049 10.209779 4.172966 6.513238 47 H 6.757605 10.857994 14.509956 8.453273 9.720157 48 H 7.127332 10.033696 12.481996 6.413830 8.657843 6 7 8 9 10 6 N 0.000000 7 N 5.280472 0.000000 8 N 7.121276 2.269509 0.000000 9 N 7.620111 11.143192 13.285271 0.000000 10 C 3.258237 2.981709 4.402287 10.468029 0.000000 11 C 2.489536 4.477549 5.835720 10.057090 1.558348 12 C 3.656616 2.431276 3.608321 10.599620 1.546001 13 C 4.679913 3.328383 4.134385 11.884192 1.529514 14 C 2.976344 5.406446 6.876585 10.041688 2.541576 15 C 1.301064 4.945065 6.488771 8.878255 2.539264 16 C 5.547901 4.136732 4.250905 12.991536 2.566737 17 C 5.484089 3.632402 4.469794 12.255952 2.548305 18 C 1.377839 6.115649 7.901999 6.863673 4.427197 19 C 6.872367 5.023388 4.694378 14.278828 3.858882 20 C 6.819265 4.604444 4.894460 13.599849 3.841379 21 C 6.172905 2.211244 1.325049 12.724102 3.513006 22 C 2.318648 6.444713 7.933495 7.765840 4.747550 23 C 7.395638 5.194966 4.980457 14.530703 4.325386 24 C 2.452344 6.934552 8.884670 5.399859 5.565385 25 C 6.591850 1.327983 1.355534 12.334937 4.068712 26 C 3.742413 7.996087 9.860983 4.835584 6.806842 27 C 2.836463 6.972953 9.094918 4.836472 5.716801 28 C 4.878661 8.939163 10.895375 3.515251 7.934128 29 C 4.221002 8.032898 10.204496 3.514960 7.017166 30 C 5.078557 8.963352 11.061314 2.592943 8.034190 31 C 6.468894 10.136001 12.264290 1.169386 9.359846 32 H 3.324304 4.946138 5.916492 10.937926 2.137706 33 H 3.106276 2.718389 4.223674 9.645581 2.161363 34 H 4.059881 3.308883 3.924342 11.190533 2.202399 35 H 2.750321 5.344084 7.080285 9.269645 2.815641 36 H 4.023119 5.497950 6.754683 11.012668 2.759046 37 H 3.184638 6.416385 7.837863 10.017662 3.494549 38 H 3.846527 2.037469 4.125173 9.894880 1.933561 39 H 5.242106 3.562612 4.836248 11.546005 2.715122 40 H 7.614049 5.833440 5.192135 15.123933 4.720267 41 H 7.550758 5.203437 5.520552 13.996506 4.713270 42 H 6.475190 3.238594 2.155736 13.275456 3.897703 43 H 3.361650 7.264572 8.654691 7.725342 5.755346 44 H 7.320607 2.102258 2.148260 12.596514 4.909790 45 H 4.100830 8.250252 9.947528 5.638892 7.040241 46 H 2.459315 6.367698 8.529834 5.655445 4.999904 47 H 5.844678 9.814084 11.703296 3.496710 8.886427 48 H 4.852912 8.309358 10.541501 3.495905 7.393326 11 12 13 14 15 11 C 0.000000 12 C 2.545421 0.000000 13 C 2.525081 2.527302 0.000000 14 C 1.524848 3.897036 3.048968 0.000000 15 C 1.501344 2.898475 3.862840 2.487405 0.000000 16 C 3.176303 3.077017 1.395055 3.825465 4.501906 17 C 3.560012 3.648801 1.396605 3.589885 4.894500 18 C 3.667651 4.460375 5.895812 4.266440 2.218591 19 C 4.456178 4.380602 2.452209 4.845902 5.841100 20 C 4.739695 4.806484 2.441014 4.652326 6.154379 21 C 4.798385 2.532296 3.406182 5.983512 5.407939 22 C 3.907431 4.482237 6.148943 4.791859 2.435444 23 C 5.077242 5.075144 2.795939 5.166581 6.527265 24 C 4.931846 5.635101 7.048654 5.294834 3.579754 25 C 5.597945 3.472419 4.017147 6.504209 6.179903 26 C 6.159834 6.684439 8.310068 6.610245 4.721990 27 C 5.225284 6.034773 7.128475 5.283300 4.130560 28 C 7.355109 7.860873 9.434145 7.670351 5.972146 29 C 6.588920 7.314479 8.407192 6.555858 5.514846 30 C 7.548205 8.146310 9.486081 7.654990 6.312483 31 C 8.919716 9.483977 10.791560 8.951234 7.718906 32 H 1.095970 2.802897 2.643701 2.151541 2.110084 33 H 2.852323 1.093789 3.456423 4.184568 2.641543 34 H 2.732953 1.090720 2.894834 4.204677 3.051437 35 H 2.161448 4.180332 3.504897 1.090944 2.746885 36 H 2.167824 4.228461 2.673307 1.093001 3.441307 37 H 2.163420 4.700682 4.000624 1.092176 2.729288 38 H 3.221788 2.432748 2.693822 3.767050 3.741654 39 H 3.741067 3.894597 2.131281 3.589468 4.908232 40 H 5.173808 5.056562 3.427948 5.634494 6.492488 41 H 5.619554 5.719597 3.426259 5.352768 7.006207 42 H 4.940765 2.866431 3.708854 6.204145 5.549070 43 H 4.942880 5.334224 7.142708 5.843116 3.496036 44 H 6.458031 4.455583 4.812209 7.233898 7.034543 45 H 6.337887 6.752870 8.533789 6.952340 4.843340 46 H 4.579323 5.533086 6.327444 4.472432 3.731132 47 H 8.292612 8.712961 10.397504 8.666027 6.866411 48 H 7.058746 7.824129 8.696092 6.854739 6.151110 16 17 18 19 20 16 C 0.000000 17 C 2.371181 0.000000 18 C 6.654687 6.785381 0.000000 19 C 1.385003 2.785628 8.013198 0.000000 20 C 2.757596 1.391084 8.125321 2.427221 0.000000 21 C 3.399786 4.129948 6.919932 4.112691 4.744286 22 C 6.646756 7.239176 1.376685 8.007817 8.518158 23 C 2.366382 2.385945 8.640259 1.387408 1.386631 24 C 7.939580 7.779325 1.463940 9.285931 9.147487 25 C 4.563960 4.130736 7.412364 5.153792 4.762063 26 C 9.122663 9.108528 2.503520 10.488999 10.478566 27 C 8.193031 7.621104 2.481979 9.480318 8.980023 28 C 10.334375 10.121866 3.772587 11.690097 11.500769 29 C 9.520321 8.800693 3.759041 10.790327 10.147511 30 C 10.522243 9.992554 4.270750 11.836421 11.359256 31 C 11.871418 11.217596 5.694295 13.170248 12.572675 32 H 2.771556 3.857579 4.307625 4.002233 4.831281 33 H 4.134224 4.467177 3.694288 5.457887 5.719382 34 H 2.953055 4.200823 4.719270 4.238505 5.203414 35 H 4.542663 3.779001 4.082472 5.559652 4.935731 36 H 3.354277 2.963776 5.333777 4.137688 3.811756 37 H 4.559060 4.595443 4.286002 5.523066 5.549207 38 H 3.974481 2.856615 4.933351 5.022086 4.168607 39 H 3.352586 1.084777 6.559277 3.870364 2.148724 40 H 2.153643 3.868328 8.678513 1.082755 3.412749 41 H 3.841172 2.165428 8.883899 3.401999 1.083672 42 H 3.305832 4.622990 7.155537 3.949915 5.123893 43 H 7.559554 8.271003 2.221293 8.912343 9.538562 44 H 5.445121 4.660213 8.146820 5.910128 5.175206 45 H 9.206522 9.461727 2.733730 10.582026 10.812240 46 H 7.465248 6.702434 2.673848 8.700622 8.040308 47 H 11.247139 11.133381 4.647928 12.614605 12.513814 48 H 9.891532 8.923220 4.628721 11.102503 10.229859 21 22 23 24 25 21 C 0.000000 22 C 6.826481 0.000000 23 C 4.714138 8.828759 0.000000 24 C 8.021886 2.532182 9.799823 0.000000 25 C 2.087518 7.663044 5.218568 8.238016 0.000000 26 C 8.984157 3.010790 11.079829 1.404467 9.261358 27 C 8.370825 3.777804 9.801562 1.403952 8.277317 28 C 10.108118 4.393526 12.196946 2.426323 10.190651 29 C 9.565230 4.954371 11.043257 2.426517 9.301446 30 C 10.381013 5.210669 12.189356 2.806916 10.216609 31 C 11.654236 6.609814 13.463429 4.230473 11.355176 32 H 4.769515 4.221008 4.862353 5.680618 5.927402 33 H 3.262074 3.775583 6.107040 4.764662 3.893124 34 H 2.650531 4.428564 5.190797 6.028872 4.135089 35 H 6.310857 4.897530 5.693567 4.864216 6.503529 36 H 5.950958 5.809848 4.301539 6.362674 6.445895 37 H 6.865777 4.715122 5.934460 5.296612 7.529384 38 H 3.741231 5.586640 5.066027 5.677654 3.228109 39 H 4.614907 7.203302 3.373711 7.385957 4.192281 40 H 4.579023 8.526682 2.162791 10.012592 5.863285 41 H 5.569440 9.383552 2.144745 9.808022 5.258202 42 H 1.081415 6.867466 4.811669 8.366400 3.148626 43 H 7.540636 1.080716 9.796573 2.938324 8.439471 44 H 3.132013 8.506105 5.763300 8.846879 1.080991 45 H 8.994919 2.703570 11.293572 2.164172 9.479530 46 H 7.849449 4.050471 8.923082 2.147852 7.671335 47 H 10.905277 5.050338 13.172881 3.409782 11.037952 48 H 9.999593 5.899707 11.224291 3.410281 9.544944 26 27 28 29 30 26 C 0.000000 27 C 2.414748 0.000000 28 C 1.383422 2.789035 0.000000 29 C 2.788673 1.384627 2.427658 0.000000 30 C 2.413531 2.413730 1.404793 1.403568 0.000000 31 C 3.714747 3.715578 2.451312 2.450978 1.423557 32 H 6.801853 6.138122 8.069458 7.516438 8.390791 33 H 5.743811 5.222863 6.889616 6.460393 7.209421 34 H 6.974302 6.621644 8.238062 7.941199 8.675408 35 H 6.241373 4.594121 7.169381 5.784900 6.981906 36 H 7.690749 6.283383 8.737577 7.522408 8.671921 37 H 6.526896 5.377522 7.589911 6.622809 7.639432 38 H 6.927763 5.486810 7.829909 6.582970 7.686535 39 H 8.743575 7.054193 9.650951 8.143981 9.391587 40 H 11.159318 10.309570 12.407174 11.645720 12.639307 41 H 11.166240 9.506795 12.114557 10.596829 11.863111 42 H 9.271439 8.855907 10.470755 10.103787 10.859549 43 H 2.894388 4.318116 4.227553 5.310653 5.281391 44 H 9.869680 8.754820 10.700531 9.677028 10.618904 45 H 1.085574 3.404283 2.130996 3.874198 3.391446 46 H 3.394035 1.084502 3.873465 2.146416 3.400042 47 H 2.146282 3.873811 1.084788 3.410021 2.159403 48 H 3.873601 2.147784 3.410055 1.084942 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.786267 0.000000 33 H 8.535416 3.314113 0.000000 34 H 10.051306 2.566398 1.776751 0.000000 35 H 8.215609 3.060487 4.282475 4.713442 0.000000 36 H 9.941654 2.497296 4.739337 4.515183 1.773277 37 H 8.930457 2.487636 4.911025 4.842630 1.770674 38 H 8.873220 4.030686 2.558733 3.492872 3.462446 39 H 10.550052 4.307531 4.500416 4.653550 3.454113 40 H 13.998567 4.536298 6.138783 4.709040 6.443610 41 H 13.013802 5.806471 6.567953 6.206382 5.487257 42 H 12.176830 4.674052 3.656997 2.545221 6.692621 43 H 6.609040 5.157550 4.584045 5.183524 5.962665 44 H 11.674780 6.869651 4.781094 5.187069 7.117663 45 H 4.580241 6.830291 5.823521 6.883876 6.740688 46 H 4.594498 5.573301 4.848461 6.208089 3.670100 47 H 2.673971 8.947043 7.717859 9.026242 8.210322 48 H 2.673204 8.047964 7.029131 8.541756 5.967216 36 37 38 39 40 36 H 0.000000 37 H 1.771190 0.000000 38 H 3.965740 4.803562 0.000000 39 H 3.111319 4.643974 2.384250 0.000000 40 H 4.953006 6.188239 5.998513 4.953035 0.000000 41 H 4.476833 6.243353 4.721029 2.499916 4.300024 42 H 6.159747 6.977721 4.551390 5.272178 4.178643 43 H 6.856395 5.697190 6.559488 8.254892 9.365392 44 H 7.138052 8.291379 3.750186 4.560906 6.648255 45 H 8.033101 6.816562 7.358979 9.208021 11.166252 46 H 5.408544 4.676766 4.701025 6.084374 9.578248 47 H 9.742969 8.544423 8.813100 10.688433 13.295048 48 H 7.738916 6.973942 6.767894 8.166539 12.011954 41 42 43 44 45 41 H 0.000000 42 H 6.038179 0.000000 43 H 10.422825 7.515957 0.000000 44 H 5.469274 4.164990 9.284480 0.000000 45 H 11.574300 9.169559 2.216439 10.161447 0.000000 46 H 8.517890 8.383829 4.798877 8.125324 4.297400 47 H 13.150383 11.227300 4.671249 11.552479 2.454983 48 H 10.574098 10.614640 6.335940 9.822416 4.959105 46 47 48 46 H 0.000000 47 H 4.958251 0.000000 48 H 2.479669 4.305148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935927 0.0606043 0.0594384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2054230849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1351 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2906 1151. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829683 A.U. after 4 cycles NFock= 4 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 -0.000000383 -0.000004441 -0.000001184 2 9 -0.000000370 -0.000003292 -0.000002184 3 9 -0.000000229 0.000002084 -0.000003153 4 8 0.000000278 0.000002672 0.000000399 5 7 -0.000001525 -0.000002088 0.000003773 6 7 -0.000001088 -0.000001163 -0.000000009 7 7 -0.000000274 0.000000788 0.000004550 8 7 0.000000039 -0.000001841 0.000005495 9 7 -0.000000322 0.000003313 0.000003219 10 6 -0.000000655 0.000000380 0.000000408 11 6 0.000000762 -0.000000848 -0.000002352 12 6 0.000000393 -0.000002262 0.000000547 13 6 -0.000000164 0.000000764 -0.000000986 14 6 0.000000263 0.000001736 -0.000004025 15 6 0.000000404 -0.000000703 -0.000003941 16 6 0.000000623 -0.000000744 -0.000002152 17 6 0.000000302 0.000002834 -0.000000705 18 6 0.000000461 -0.000001125 -0.000000594 19 6 -0.000000815 -0.000000537 -0.000003188 20 6 0.000000593 0.000003247 -0.000001485 21 6 0.000000566 -0.000002776 0.000003481 22 6 -0.000000925 -0.000004076 -0.000001248 23 6 0.000001074 0.000001686 -0.000001763 24 6 -0.000000287 -0.000000612 -0.000000156 25 6 0.000000136 0.000000068 0.000004308 26 6 -0.000000033 -0.000001777 0.000000203 27 6 0.000000167 0.000001662 0.000000328 28 6 -0.000000728 -0.000000947 0.000000924 29 6 0.000000423 0.000002750 0.000001755 30 6 0.000000156 0.000001552 0.000001565 31 6 0.000001168 0.000002511 0.000002042 32 1 -0.000000315 -0.000002048 -0.000003252 33 1 -0.000000461 -0.000001865 0.000002158 34 1 -0.000000524 -0.000003715 0.000000427 35 1 0.000000370 0.000002824 -0.000003039 36 1 0.000000433 0.000002162 -0.000004440 37 1 0.000000394 0.000001039 -0.000005670 38 1 0.000000265 0.000001924 0.000002201 39 1 0.000000559 0.000004019 -0.000000014 40 1 0.000000113 -0.000001846 -0.000003126 41 1 0.000000557 0.000004995 -0.000001118 42 1 -0.000000868 -0.000004359 0.000002563 43 1 -0.000000410 -0.000005218 -0.000000974 44 1 -0.000000257 0.000001531 0.000006899 45 1 -0.000000492 -0.000003721 0.000000532 46 1 0.000000293 0.000002761 -0.000000011 47 1 -0.000000178 -0.000001878 0.000001720 48 1 0.000000514 0.000004581 0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006899 RMS 0.000002179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001412 RMS 0.000000225 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= -6.14D-11 DEPred=-9.17D-11 R= 6.69D-01 Trust test= 6.69D-01 RLast= 8.38D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 ITU= 0 0 Eigenvalues --- 0.00128 0.00252 0.00286 0.00468 0.00517 Eigenvalues --- 0.00765 0.00986 0.01325 0.01480 0.01538 Eigenvalues --- 0.01582 0.01804 0.01885 0.02030 0.02042 Eigenvalues --- 0.02113 0.02121 0.02132 0.02146 0.02171 Eigenvalues --- 0.02173 0.02196 0.02208 0.02212 0.02233 Eigenvalues --- 0.02238 0.02257 0.02264 0.02273 0.02434 Eigenvalues --- 0.02470 0.02503 0.02904 0.03195 0.03907 Eigenvalues --- 0.04780 0.04953 0.05139 0.05383 0.05465 Eigenvalues --- 0.05631 0.05674 0.05905 0.05991 0.07071 Eigenvalues --- 0.07795 0.08123 0.08425 0.09289 0.12509 Eigenvalues --- 0.14687 0.15465 0.15837 0.15992 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16012 0.16018 Eigenvalues --- 0.16029 0.16054 0.16158 0.16515 0.17199 Eigenvalues --- 0.17837 0.19181 0.19411 0.19868 0.22033 Eigenvalues --- 0.22523 0.22853 0.23275 0.23623 0.23821 Eigenvalues --- 0.23969 0.24340 0.24760 0.24930 0.24974 Eigenvalues --- 0.25022 0.25283 0.25792 0.26077 0.27192 Eigenvalues --- 0.27830 0.28356 0.29896 0.30047 0.31509 Eigenvalues --- 0.32480 0.32799 0.33380 0.33999 0.34355 Eigenvalues --- 0.34442 0.34527 0.34603 0.34876 0.35286 Eigenvalues --- 0.35372 0.35388 0.35451 0.35546 0.35632 Eigenvalues --- 0.35682 0.35850 0.35920 0.36155 0.36500 Eigenvalues --- 0.37250 0.40953 0.41466 0.41948 0.42271 Eigenvalues --- 0.43175 0.43521 0.45012 0.45200 0.46036 Eigenvalues --- 0.46312 0.46699 0.46997 0.47153 0.47504 Eigenvalues --- 0.47927 0.48563 0.49049 0.50688 0.51771 Eigenvalues --- 0.52224 0.53129 0.54334 0.55292 0.59138 Eigenvalues --- 0.62243 0.64394 1.22172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.94131781D-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= 1.27749603D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31858 0.00000 0.00000 0.00000 0.00000 3.31859 R2 3.23271 0.00000 0.00000 -0.00000 -0.00000 3.23271 R3 2.56507 0.00000 0.00000 0.00000 0.00000 2.56507 R4 2.53949 0.00000 0.00000 0.00000 0.00000 2.53950 R5 2.66795 0.00000 0.00000 0.00000 0.00000 2.66795 R6 1.84054 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57197 0.00000 0.00000 0.00000 0.00000 2.57197 R8 2.73760 -0.00000 0.00000 0.00000 0.00000 2.73760 R9 2.54334 -0.00000 0.00000 -0.00000 -0.00000 2.54333 R10 2.45865 -0.00000 0.00000 -0.00000 -0.00000 2.45865 R11 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R12 2.50952 -0.00000 0.00000 -0.00000 -0.00000 2.50952 R13 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.20982 -0.00000 0.00000 -0.00000 -0.00000 2.20982 R16 2.94485 0.00000 0.00000 0.00000 0.00000 2.94485 R17 2.92152 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89036 -0.00000 0.00000 -0.00000 -0.00000 2.89036 R19 2.88155 -0.00000 0.00000 -0.00000 -0.00000 2.88155 R20 2.83713 -0.00000 0.00000 -0.00000 -0.00000 2.83713 R21 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 R22 2.06696 -0.00000 0.00000 -0.00000 -0.00000 2.06696 R23 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R24 2.63627 -0.00000 0.00000 -0.00000 -0.00000 2.63627 R25 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R29 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R30 2.62877 -0.00000 0.00000 -0.00000 -0.00000 2.62877 R31 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R32 2.60156 -0.00000 0.00000 -0.00000 -0.00000 2.60156 R33 2.76645 -0.00000 0.00000 -0.00000 -0.00000 2.76644 R34 2.62182 -0.00000 0.00000 -0.00000 -0.00000 2.62182 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R39 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65406 -0.00000 0.00000 -0.00000 -0.00000 2.65406 R41 2.65308 -0.00000 0.00000 -0.00000 -0.00000 2.65308 R42 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R43 2.61429 -0.00000 0.00000 -0.00000 -0.00000 2.61429 R44 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R45 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R46 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R47 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R48 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R49 2.65236 -0.00000 0.00000 -0.00000 -0.00000 2.65236 R50 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R51 2.69013 0.00000 0.00000 0.00000 0.00000 2.69013 A1 1.55765 -0.00000 0.00000 -0.00000 -0.00000 1.55765 A2 1.86474 0.00000 0.00000 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0.00000 3.13649 D84 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D85 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D86 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D87 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13337 D88 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D89 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13994 D90 -0.00201 0.00000 0.00000 -0.00000 -0.00000 -0.00201 D91 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D92 3.13546 -0.00000 0.00000 -0.00000 -0.00000 3.13545 D93 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D94 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D95 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D98 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D99 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D100 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D102 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D103 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D104 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D105 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D106 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D107 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D108 -3.13966 0.00000 0.00000 -0.00000 -0.00000 -3.13966 D109 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D110 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D111 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D112 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D113 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D114 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D115 3.14066 -0.00000 0.00000 -0.00000 -0.00000 3.14066 D116 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D117 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00092 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D122 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D123 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D124 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.211414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759285 -1.459924 2.590187 2 9 0 -3.560347 -1.039122 1.722547 3 9 0 -6.949751 -0.992256 -1.515086 4 8 0 -0.808378 0.394003 -1.199191 5 7 0 -2.252329 1.997070 0.863485 6 7 0 1.599769 -1.024738 0.196920 7 7 0 -2.028277 2.789268 -0.220316 8 7 0 -3.933382 3.411153 0.844812 9 7 0 8.791474 0.594537 -1.732697 10 6 0 -1.523173 -0.147219 -0.108602 11 6 0 -0.842855 -1.502981 0.248510 12 6 0 -1.423912 0.829573 1.085608 13 6 0 -2.986160 -0.387314 -0.484681 14 6 0 -0.759386 -2.411991 -0.972921 15 6 0 0.516127 -1.311752 0.857305 16 6 0 -3.939135 -0.820207 0.437609 17 6 0 -3.440629 -0.167970 -1.786930 18 6 0 2.688554 -0.896593 1.031525 19 6 0 -5.272236 -1.030541 0.126420 20 6 0 -4.767864 -0.366649 -2.153110 21 6 0 -3.394310 2.373519 1.468086 22 6 0 2.415719 -1.096043 2.366082 23 6 0 -5.662158 -0.795899 -1.184230 24 6 0 3.996679 -0.576524 0.457517 25 6 0 -3.065659 3.617164 -0.176016 26 6 0 5.137799 -0.432966 1.263596 27 6 0 4.128381 -0.406729 -0.929892 28 6 0 6.368766 -0.132352 0.708431 29 6 0 5.355095 -0.106059 -1.497310 30 6 0 6.488542 0.033688 -0.681362 31 6 0 7.752914 0.341875 -1.258337 32 1 0 -1.482703 -1.971548 1.004943 33 1 0 -0.383310 1.149310 1.191869 34 1 0 -1.748638 0.370453 2.020185 35 1 0 -0.117405 -1.966365 -1.734128 36 1 0 -1.750838 -2.572559 -1.404072 37 1 0 -0.343879 -3.383682 -0.697205 38 1 0 -1.065012 1.331053 -1.267677 39 1 0 -2.719156 0.163011 -2.526301 40 1 0 -5.976123 -1.362149 0.879373 41 1 0 -5.108991 -0.194210 -3.167133 42 1 0 -3.776581 1.873308 2.347357 43 1 0 3.089516 -1.059534 3.210245 44 1 0 -3.187638 4.401873 -0.909429 45 1 0 5.064946 -0.557344 2.339558 46 1 0 3.248806 -0.515111 -1.554990 47 1 0 7.243364 -0.024147 1.340992 48 1 0 5.446075 0.022439 -2.570768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425957 0.000000 3 F 8.746497 4.687485 0.000000 4 O 4.500444 4.261893 6.303805 0.000000 5 N 4.899196 3.415752 6.054704 2.984870 0.000000 6 N 2.573622 5.380943 8.719306 3.124279 4.941082 7 N 5.807328 4.558347 6.340131 2.860707 1.361030 8 N 6.985331 4.551321 5.835890 4.800708 2.196798 9 N 9.350092 12.929619 15.822498 9.616757 11.431222 10 C 3.770447 2.880742 5.669218 1.411820 2.464669 11 C 2.837632 3.126134 6.376934 2.386540 3.822978 12 C 3.503127 2.908963 6.373191 2.406016 1.448676 13 C 4.963231 2.372004 4.139775 2.421511 2.835727 14 C 3.988550 4.122585 6.374183 2.815528 5.004106 15 C 1.756121 4.176196 7.840258 2.982128 4.314242 16 C 5.207493 1.357377 3.592551 3.735647 3.311153 17 C 6.202224 3.617965 3.614870 2.754995 3.622728 18 C 2.543394 6.288609 9.969519 4.343992 5.728337 19 C 6.529453 2.340568 2.347352 4.869558 4.339301 20 C 7.365018 4.114734 2.357772 4.143197 4.584204 21 C 5.762530 3.426140 5.733141 4.209501 1.345875 22 C 1.710675 6.010886 10.138356 5.032515 5.797915 23 C 7.478107 3.595291 1.343844 4.997527 4.860118 24 C 3.976104 7.676128 11.130513 5.174474 6.770398 25 C 6.932453 5.052747 6.174628 4.065830 2.089683 26 C 4.688910 8.731312 12.415424 6.488931 7.789682 27 C 4.985077 8.157935 11.109019 5.008521 7.050383 28 C 6.063806 10.021874 13.530201 7.444962 8.881540 29 C 6.297782 9.524872 12.336729 6.190907 8.238288 30 C 6.764489 10.387968 13.503161 7.324139 9.090887 31 C 8.183427 11.780607 14.765303 8.561655 10.360824 32 H 2.793075 2.387672 6.099030 3.302840 4.045028 33 H 3.173156 3.894152 7.418359 2.543292 2.078404 34 H 3.156716 2.314688 6.434803 3.353956 2.058529 35 H 4.441258 4.966109 6.904913 2.516930 5.197529 36 H 4.846935 3.924475 5.434922 3.119406 5.125897 37 H 3.965446 4.658093 7.072863 3.839095 5.918650 38 H 5.099091 4.559152 6.331597 0.973969 2.528863 39 H 6.396243 4.495046 4.500570 2.337873 3.882313 40 H 6.949975 2.579004 2.611169 5.840383 5.015101 41 H 8.317778 5.198187 2.598949 4.765927 5.404452 42 H 5.634136 2.986535 5.761850 4.855572 2.130854 43 H 2.444333 6.814275 11.095952 6.062134 6.586760 44 H 7.885822 6.055629 6.604312 4.669889 3.130672 45 H 4.406380 8.660744 12.625385 6.922697 7.889634 46 H 4.926752 7.575052 10.209791 4.172988 6.513260 47 H 6.757606 10.857990 14.509960 8.453280 9.720160 48 H 7.127332 10.033699 12.482010 6.413850 8.657868 6 7 8 9 10 6 N 0.000000 7 N 5.280477 0.000000 8 N 7.121282 2.269508 0.000000 9 N 7.620112 11.143211 13.285287 0.000000 10 C 3.258243 2.981705 4.402286 10.468039 0.000000 11 C 2.489535 4.477546 5.835722 10.057090 1.558349 12 C 3.656622 2.431275 3.608321 10.599632 1.545999 13 C 4.679918 3.328378 4.134385 11.884202 1.529514 14 C 2.976341 5.406440 6.876585 10.041683 2.541577 15 C 1.301063 4.945060 6.488769 8.878255 2.539263 16 C 5.547902 4.136733 4.250913 12.991541 2.566736 17 C 5.484097 3.632393 4.469788 12.255967 2.548305 18 C 1.377839 6.115649 7.901999 6.863674 4.427200 19 C 6.872369 5.023389 4.694387 14.278836 3.858882 20 C 6.819272 4.604437 4.894455 13.599863 3.841378 21 C 6.172912 2.211243 1.325049 12.724117 3.513007 22 C 2.318647 6.444703 7.933484 7.765842 4.747547 23 C 7.395642 5.194964 4.980459 14.530713 4.325386 24 C 2.452343 6.934558 8.884674 5.399860 5.565389 25 C 6.591855 1.327982 1.355535 12.334956 4.068708 26 C 3.742413 7.996088 9.860982 4.835584 6.806844 27 C 2.836463 6.972971 9.094934 4.836473 5.716811 28 C 4.878661 8.939170 10.895379 3.515251 7.934133 29 C 4.221002 8.032920 10.204515 3.514961 7.017177 30 C 5.078558 8.963369 11.061328 2.592943 8.034199 31 C 6.468895 10.136020 12.264307 1.169386 9.359856 32 H 3.324302 4.946137 5.916497 10.937925 2.137708 33 H 3.106285 2.718390 4.223671 9.645596 2.161365 34 H 4.059887 3.308883 3.924343 11.190545 2.202396 35 H 2.750326 5.344072 7.080277 9.269647 2.815637 36 H 4.023119 5.497949 6.754687 11.012667 2.759049 37 H 3.184626 6.416379 7.837865 10.017642 3.494550 38 H 3.846538 2.037457 4.125163 9.894899 1.933560 39 H 5.242117 3.562599 4.836236 11.546022 2.715122 40 H 7.614047 5.833443 5.192147 15.123936 4.720266 41 H 7.550767 5.203429 5.520544 13.996523 4.713270 42 H 6.475198 3.238595 2.155735 13.275471 3.897706 43 H 3.361649 7.264559 8.654676 7.725344 5.755342 44 H 7.320614 2.102259 2.148260 12.596536 4.909787 45 H 4.100830 8.250246 9.947519 5.638893 7.040241 46 H 2.459315 6.367721 8.529855 5.655446 4.999917 47 H 5.844678 9.814087 11.703296 3.496710 8.886430 48 H 4.852911 8.309386 10.541527 3.495906 7.393339 11 12 13 14 15 11 C 0.000000 12 C 2.545420 0.000000 13 C 2.525082 2.527300 0.000000 14 C 1.524848 3.897034 3.048970 0.000000 15 C 1.501343 2.898473 3.862839 2.487406 0.000000 16 C 3.176301 3.077016 1.395055 3.825464 4.501902 17 C 3.560014 3.648797 1.396605 3.589889 4.894501 18 C 3.667652 4.460375 5.895814 4.266442 2.218592 19 C 4.456178 4.380601 2.452209 4.845902 5.841098 20 C 4.739697 4.806481 2.441014 4.652329 6.154379 21 C 4.798389 2.532297 3.406184 5.983515 5.407938 22 C 3.907430 4.482229 6.148939 4.791863 2.435444 23 C 5.077243 5.075141 2.795939 5.166583 6.527264 24 C 4.931845 5.635105 7.048658 5.294832 3.579753 25 C 5.597943 3.472419 4.017143 6.504204 6.179900 26 C 6.159834 6.684440 8.310071 6.610245 4.721990 27 C 5.225283 6.034786 7.128484 5.283293 4.130559 28 C 7.355109 7.860877 9.434149 7.670348 5.972146 29 C 6.588919 7.314493 8.407202 6.555851 5.514845 30 C 7.548204 8.146321 9.486090 7.654986 6.312483 31 C 8.919716 9.483990 10.791570 8.951229 7.718906 32 H 1.095971 2.802898 2.643702 2.151540 2.110083 33 H 2.852324 1.093789 3.456423 4.184568 2.641542 34 H 2.732952 1.090720 2.894828 4.204675 3.051436 35 H 2.161448 4.180328 3.504893 1.090943 2.746890 36 H 2.167824 4.228462 2.673312 1.093001 3.441307 37 H 2.163421 4.700682 4.000629 1.092176 2.729287 38 H 3.221789 2.432744 2.693822 3.767051 3.741653 39 H 3.741071 3.894593 2.131281 3.589474 4.908235 40 H 5.173805 5.056560 3.427947 5.634492 6.492483 41 H 5.619557 5.719593 3.426259 5.352774 7.006208 42 H 4.940772 2.866434 3.708857 6.204152 5.549073 43 H 4.942880 5.334214 7.142703 5.843121 3.496036 44 H 6.458028 4.455585 4.812205 7.233891 7.034539 45 H 6.337887 6.752866 8.533788 6.952343 4.843341 46 H 4.579322 5.533103 6.327456 4.472422 3.731131 47 H 8.292611 8.712963 10.397506 8.666026 6.866411 48 H 7.058744 7.824147 8.696105 6.854729 6.151108 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.654686 6.785386 0.000000 19 C 1.385004 2.785628 8.013198 0.000000 20 C 2.757595 1.391083 8.125325 2.427221 0.000000 21 C 3.399795 4.129945 6.919932 4.112700 4.744284 22 C 6.646749 7.239174 1.376685 8.007811 8.518156 23 C 2.366381 2.385945 8.640261 1.387408 1.386632 24 C 7.939580 7.779332 1.463939 9.285933 9.147493 25 C 4.563963 4.130725 7.412363 5.153796 4.762055 26 C 9.122661 9.108533 2.503519 10.488999 10.478571 27 C 8.193036 7.621118 2.481979 9.480324 8.980036 28 C 10.334375 10.121874 3.772587 11.690099 11.500775 29 C 9.520327 8.800708 3.759041 10.790335 10.147525 30 C 10.522247 9.992566 4.270750 11.836426 11.359268 31 C 11.871423 11.217610 5.694296 13.170255 12.572689 32 H 2.771554 3.857580 4.307624 4.002231 4.831281 33 H 4.134223 4.467177 3.694290 5.457887 5.719381 34 H 2.953049 4.200817 4.719272 4.238499 5.203406 35 H 4.542658 3.778999 4.082481 5.559648 4.935728 36 H 3.354277 2.963785 5.333779 4.137689 3.811764 37 H 4.559065 4.595450 4.285997 5.523072 5.549215 38 H 3.974481 2.856615 4.933356 5.022088 4.168608 39 H 3.352585 1.084777 6.559284 3.870364 2.148724 40 H 2.153642 3.868328 8.678509 1.082755 3.412750 41 H 3.841171 2.165428 8.883906 3.401998 1.083672 42 H 3.305841 4.622987 7.155539 3.949922 5.123890 43 H 7.559546 8.271000 2.221293 8.912335 9.538558 44 H 5.445125 4.660202 8.146820 5.910132 5.175196 45 H 9.206518 9.461729 2.733730 10.582023 10.812242 46 H 7.465255 6.702451 2.673849 8.700630 8.040323 47 H 11.247138 11.133387 4.647927 12.614605 12.513819 48 H 9.891540 8.923238 4.628720 11.102512 10.229877 21 22 23 24 25 21 C 0.000000 22 C 6.826471 0.000000 23 C 4.714141 8.828754 0.000000 24 C 8.021890 2.532183 9.799826 0.000000 25 C 2.087519 7.663034 5.218566 8.238022 0.000000 26 C 8.984157 3.010792 11.079831 1.404467 9.261359 27 C 8.370840 3.777805 9.801571 1.403952 8.277334 28 C 10.108122 4.393528 12.196950 2.426323 10.190657 29 C 9.565248 4.954371 11.043268 2.426516 9.301468 30 C 10.381026 5.210671 12.189364 2.806917 10.216625 31 C 11.654251 6.609816 13.463439 4.230475 11.355196 32 H 4.769522 4.221008 4.862352 5.680616 5.927403 33 H 3.262071 3.775573 6.107039 4.764669 3.893124 34 H 2.650533 4.428558 5.190789 6.028877 4.135091 35 H 6.310854 4.897540 5.693564 4.864222 6.503516 36 H 5.950965 5.809850 4.301544 6.362674 6.445894 37 H 6.865783 4.715125 5.934467 5.296600 7.529380 38 H 3.741225 5.586635 5.066028 5.677664 3.228097 39 H 4.614901 7.203303 3.373711 7.385968 4.192264 40 H 4.579034 8.526671 2.162792 10.012589 5.863292 41 H 5.569436 9.383551 2.144744 9.808031 5.258189 42 H 1.081415 6.867458 4.811670 8.366406 3.148627 43 H 7.540622 1.080716 9.796567 2.938324 8.439458 44 H 3.132014 8.506096 5.763298 8.846886 1.080991 45 H 8.994912 2.703572 11.293571 2.164172 9.479523 46 H 7.849469 4.050471 8.923093 2.147852 7.671358 47 H 10.905278 5.050339 13.172883 3.409782 11.037954 48 H 9.999617 5.899707 11.224305 3.410281 9.544973 26 27 28 29 30 26 C 0.000000 27 C 2.414747 0.000000 28 C 1.383422 2.789034 0.000000 29 C 2.788672 1.384627 2.427656 0.000000 30 C 2.413532 2.413730 1.404792 1.403568 0.000000 31 C 3.714748 3.715579 2.451312 2.450978 1.423558 32 H 6.801852 6.138120 8.069457 7.516436 8.390789 33 H 5.743813 5.222880 6.889622 6.460412 7.209435 34 H 6.974305 6.621655 8.238067 7.941212 8.675419 35 H 6.241381 4.594122 7.169387 5.784900 6.981910 36 H 7.690750 6.283381 8.737577 7.522406 8.671921 37 H 6.526888 5.377499 7.589899 6.622785 7.639414 38 H 6.927769 5.486832 7.829918 6.582993 7.686553 39 H 8.743583 7.054210 9.650961 8.144000 9.391603 40 H 11.159313 10.309571 12.407171 11.645723 12.639308 41 H 11.166247 9.506811 12.114567 10.596847 11.863126 42 H 9.271441 8.855922 10.470760 10.103805 10.859562 43 H 2.894390 4.318116 4.227554 5.310653 5.281393 44 H 9.869682 8.754839 10.700538 9.677052 10.618922 45 H 1.085575 3.404283 2.130996 3.874198 3.391446 46 H 3.394034 1.084502 3.873464 2.146416 3.400043 47 H 2.146282 3.873810 1.084788 3.410020 2.159403 48 H 3.873600 2.147784 3.410053 1.084942 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.786266 0.000000 33 H 8.535432 3.314115 0.000000 34 H 10.051319 2.566399 1.776751 0.000000 35 H 8.215612 3.060487 4.282475 4.713439 0.000000 36 H 9.941653 2.497292 4.739340 4.515181 1.773277 37 H 8.930437 2.487640 4.911025 4.842632 1.770674 38 H 8.873240 4.030687 2.558733 3.492869 3.462442 39 H 10.550070 4.307533 4.500416 4.653544 3.454111 40 H 13.998570 4.536293 6.138781 4.709032 6.443604 41 H 13.013819 5.806472 6.567952 6.206374 5.487255 42 H 12.176846 4.674063 3.656996 2.545225 6.692621 43 H 6.609043 5.157550 4.584032 5.183516 5.962676 44 H 11.674802 6.869652 4.781096 5.187071 7.117648 45 H 4.580242 6.830291 5.823517 6.883874 6.740699 46 H 4.594499 5.573298 4.848484 6.208103 3.670096 47 H 2.673972 8.947042 7.717862 9.026246 8.210329 48 H 2.673205 8.047960 7.029154 8.541771 5.967212 36 37 38 39 40 36 H 0.000000 37 H 1.771190 0.000000 38 H 3.965747 4.803561 0.000000 39 H 3.111331 4.643981 2.384250 0.000000 40 H 4.953004 6.188244 5.998513 4.953035 0.000000 41 H 4.476843 6.243362 4.721030 2.499917 4.300024 42 H 6.159756 6.977732 4.551386 5.272173 4.178652 43 H 6.856398 5.697195 6.559482 8.254892 9.365380 44 H 7.138051 8.291373 3.750175 4.560889 6.648263 45 H 8.033104 6.816561 7.358979 9.208025 11.166245 46 H 5.408540 4.676738 4.701054 6.084395 9.578252 47 H 9.742969 8.544413 8.813107 10.688442 13.295043 48 H 7.738911 6.973913 6.767923 8.166562 12.011959 41 42 43 44 45 41 H 0.000000 42 H 6.038174 0.000000 43 H 10.422824 7.515945 0.000000 44 H 5.469260 4.164991 9.284468 0.000000 45 H 11.574303 9.169555 2.216441 10.161441 0.000000 46 H 8.517908 8.383849 4.798878 8.125349 4.297400 47 H 13.150391 11.227302 4.671250 11.552483 2.454983 48 H 10.574120 10.614662 6.335940 9.822448 4.959104 46 47 48 46 H 0.000000 47 H 4.958251 0.000000 48 H 2.479668 4.305147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935933 0.0606042 0.0594384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2053965293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1355 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1461 487. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829683 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000556 -0.000004303 -0.000001685 2 9 -0.000000392 -0.000003153 -0.000002221 3 9 0.000000383 0.000002153 -0.000002876 4 8 0.000000254 0.000001971 0.000000586 5 7 -0.000000365 -0.000001594 0.000003455 6 7 -0.000000416 -0.000000448 -0.000000758 7 7 -0.000000123 0.000000297 0.000004107 8 7 -0.000000172 -0.000001581 0.000005299 9 7 0.000000159 0.000003183 0.000002956 10 6 0.000000082 0.000000091 0.000000016 11 6 0.000000127 -0.000000682 -0.000002555 12 6 -0.000000225 -0.000001850 0.000001238 13 6 -0.000000102 0.000000592 -0.000001196 14 6 0.000000310 0.000001509 -0.000004124 15 6 0.000000220 -0.000001348 -0.000002633 16 6 -0.000000040 -0.000001079 -0.000001958 17 6 0.000000258 0.000002819 -0.000000851 18 6 -0.000000004 -0.000001601 -0.000000741 19 6 -0.000000047 -0.000000487 -0.000002704 20 6 0.000000420 0.000003297 -0.000001359 21 6 -0.000000429 -0.000002788 0.000003225 22 6 -0.000000456 -0.000003961 -0.000001147 23 6 0.000000354 0.000001662 -0.000002371 24 6 -0.000000070 -0.000000637 0.000000075 25 6 -0.000000266 0.000000044 0.000005590 26 6 -0.000000161 -0.000001807 0.000000484 27 6 0.000000123 0.000001784 0.000000135 28 6 -0.000000343 -0.000000954 0.000001560 29 6 0.000000165 0.000002693 0.000001316 30 6 0.000000114 0.000001355 0.000001339 31 6 0.000000590 0.000002845 0.000002436 32 1 -0.000000150 -0.000001847 -0.000003419 33 1 -0.000000396 -0.000001988 0.000002059 34 1 -0.000000436 -0.000003529 0.000000474 35 1 0.000000446 0.000002913 -0.000003082 36 1 0.000000430 0.000002228 -0.000004431 37 1 0.000000326 0.000001149 -0.000005571 38 1 0.000000264 0.000002153 0.000002107 39 1 0.000000604 0.000004047 -0.000000045 40 1 -0.000000062 -0.000001849 -0.000003262 41 1 0.000000616 0.000004990 -0.000001185 42 1 -0.000000661 -0.000004209 0.000002537 43 1 -0.000000518 -0.000005213 -0.000001021 44 1 -0.000000075 0.000001338 0.000006958 45 1 -0.000000457 -0.000003664 0.000000288 46 1 0.000000371 0.000002768 0.000000031 47 1 -0.000000210 -0.000001887 0.000001675 48 1 0.000000516 0.000004578 0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006958 RMS 0.000002142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000501 RMS 0.000000082 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 21 23 DE= -1.41D-11 DEPred=-3.21D-11 R= 4.39D-01 Trust test= 4.39D-01 RLast= 5.22D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 ITU= 0 0 0 Eigenvalues --- 0.00126 0.00254 0.00285 0.00471 0.00498 Eigenvalues --- 0.00740 0.00992 0.01317 0.01488 0.01547 Eigenvalues --- 0.01588 0.01805 0.01887 0.02030 0.02042 Eigenvalues --- 0.02114 0.02121 0.02134 0.02146 0.02171 Eigenvalues --- 0.02173 0.02197 0.02208 0.02212 0.02233 Eigenvalues --- 0.02238 0.02257 0.02264 0.02273 0.02425 Eigenvalues --- 0.02463 0.02508 0.02907 0.03144 0.03907 Eigenvalues --- 0.04782 0.04949 0.05134 0.05448 0.05565 Eigenvalues --- 0.05640 0.05674 0.05900 0.06019 0.07077 Eigenvalues --- 0.07882 0.08148 0.08382 0.09280 0.12464 Eigenvalues --- 0.14786 0.15078 0.15841 0.15993 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16014 0.16021 Eigenvalues --- 0.16032 0.16063 0.16155 0.16566 0.17234 Eigenvalues --- 0.17963 0.19185 0.19305 0.19844 0.22010 Eigenvalues --- 0.22512 0.22773 0.23274 0.23645 0.23843 Eigenvalues --- 0.23977 0.24229 0.24768 0.24873 0.24975 Eigenvalues --- 0.25019 0.25290 0.25821 0.26085 0.27127 Eigenvalues --- 0.27864 0.28557 0.29872 0.30144 0.31132 Eigenvalues --- 0.32458 0.32868 0.33425 0.33991 0.34355 Eigenvalues --- 0.34435 0.34527 0.34634 0.34909 0.35294 Eigenvalues --- 0.35375 0.35378 0.35459 0.35549 0.35639 Eigenvalues --- 0.35689 0.35885 0.35920 0.36115 0.36511 Eigenvalues --- 0.37450 0.40836 0.41472 0.41971 0.42285 Eigenvalues --- 0.43138 0.43369 0.45073 0.45201 0.46225 Eigenvalues --- 0.46351 0.46712 0.47022 0.47228 0.47529 Eigenvalues --- 0.47976 0.48559 0.49195 0.50603 0.52196 Eigenvalues --- 0.52271 0.53105 0.54375 0.55182 0.58699 Eigenvalues --- 0.62296 0.63459 1.22005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.77876937D-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= 1.26151583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31859 0.00000 0.00000 0.00000 0.00000 3.31859 R2 3.23271 0.00000 0.00000 0.00000 0.00000 3.23271 R3 2.56507 0.00000 0.00000 0.00000 0.00000 2.56507 R4 2.53950 -0.00000 0.00000 0.00000 0.00000 2.53950 R5 2.66795 0.00000 0.00000 0.00000 0.00000 2.66795 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57197 0.00000 0.00000 0.00000 0.00000 2.57197 R8 2.73760 0.00000 0.00000 0.00000 0.00000 2.73760 R9 2.54333 -0.00000 0.00000 -0.00000 -0.00000 2.54333 R10 2.45865 -0.00000 0.00000 -0.00000 -0.00000 2.45865 R11 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R12 2.50952 0.00000 0.00000 -0.00000 -0.00000 2.50952 R13 2.50398 -0.00000 0.00000 -0.00000 -0.00000 2.50398 R14 2.56159 -0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.20982 -0.00000 0.00000 -0.00000 -0.00000 2.20982 R16 2.94485 0.00000 0.00000 0.00000 0.00000 2.94485 R17 2.92151 0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89036 0.00000 0.00000 0.00000 0.00000 2.89036 R19 2.88155 0.00000 0.00000 -0.00000 -0.00000 2.88154 R20 2.83713 0.00000 0.00000 -0.00000 -0.00000 2.83713 R21 2.07108 0.00000 0.00000 0.00000 0.00000 2.07109 R22 2.06696 -0.00000 0.00000 -0.00000 -0.00000 2.06696 R23 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R24 2.63627 0.00000 0.00000 -0.00000 -0.00000 2.63627 R25 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R29 2.61728 -0.00000 0.00000 0.00000 0.00000 2.61728 R30 2.62877 0.00000 0.00000 -0.00000 -0.00000 2.62877 R31 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R32 2.60156 -0.00000 0.00000 -0.00000 -0.00000 2.60156 R33 2.76644 0.00000 0.00000 -0.00000 -0.00000 2.76644 R34 2.62182 -0.00000 0.00000 -0.00000 -0.00000 2.62182 R35 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62035 -0.00000 0.00000 0.00000 0.00000 2.62035 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R39 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R41 2.65308 0.00000 0.00000 0.00000 0.00000 2.65308 R42 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R43 2.61429 -0.00000 0.00000 -0.00000 -0.00000 2.61429 R44 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R45 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R46 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R47 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R48 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R49 2.65236 0.00000 0.00000 0.00000 0.00000 2.65236 R50 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R51 2.69013 0.00000 0.00000 0.00000 0.00000 2.69013 A1 1.55765 -0.00000 0.00000 -0.00000 -0.00000 1.55765 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A4 1.91197 -0.00000 0.00000 -0.00000 -0.00000 1.91197 A5 2.26757 -0.00000 0.00000 0.00000 0.00000 2.26758 A6 1.95112 0.00000 0.00000 0.00000 0.00000 1.95112 A7 1.78003 -0.00000 0.00000 -0.00000 -0.00000 1.78003 A8 1.78526 0.00000 0.00000 0.00000 0.00000 1.78526 A9 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93319 0.00000 0.00000 -0.00000 -0.00000 1.93319 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.91490 -0.00000 0.00000 -0.00000 -0.00000 1.91490 A14 1.92893 -0.00000 0.00000 0.00000 0.00000 1.92893 A15 1.93796 -0.00000 0.00000 -0.00000 -0.00000 1.93796 A16 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A17 1.84964 -0.00000 0.00000 -0.00000 -0.00000 1.84964 A18 1.92964 -0.00000 0.00000 -0.00000 -0.00000 1.92964 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.87868 -0.00000 0.00000 0.00000 0.00000 1.87868 A21 1.93268 0.00000 0.00000 -0.00000 -0.00000 1.93268 A22 1.90006 -0.00000 0.00000 -0.00000 -0.00000 1.90006 A23 1.87587 -0.00000 0.00000 0.00000 0.00000 1.87587 A24 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A25 1.95714 -0.00000 0.00000 0.00000 0.00000 1.95714 A26 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A27 2.14070 0.00000 0.00000 0.00000 0.00000 2.14070 A28 2.11282 -0.00000 0.00000 -0.00000 -0.00000 2.11282 A29 2.02962 -0.00000 0.00000 0.00000 0.00000 2.02962 A30 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92582 A31 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93253 A32 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A33 1.89501 0.00000 0.00000 0.00000 0.00000 1.89501 A34 1.89198 0.00000 0.00000 -0.00000 -0.00000 1.89198 A35 1.89017 0.00000 0.00000 0.00000 0.00000 1.89017 A36 1.98684 -0.00000 0.00000 -0.00000 -0.00000 1.98684 A37 2.11148 0.00000 0.00000 0.00000 0.00000 2.11148 A38 2.18486 0.00000 0.00000 -0.00000 -0.00000 2.18486 A39 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A40 2.04519 -0.00000 0.00000 -0.00000 -0.00000 2.04519 A41 2.16047 -0.00000 0.00000 0.00000 0.00000 2.16047 A42 2.13352 0.00000 0.00000 -0.00000 -0.00000 2.13352 A43 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 A44 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A45 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A46 2.08166 0.00000 0.00000 -0.00000 -0.00000 2.08166 A47 2.20045 0.00000 0.00000 0.00000 0.00000 2.20045 A48 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 A49 2.11296 -0.00000 0.00000 -0.00000 -0.00000 2.11296 A50 2.12472 0.00000 0.00000 0.00000 0.00000 2.12472 A51 2.06647 -0.00000 0.00000 0.00000 0.00000 2.06647 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A54 1.93150 0.00000 0.00000 0.00000 0.00000 1.93150 A55 2.13627 0.00000 0.00000 -0.00000 -0.00000 2.13627 A56 2.21537 -0.00000 0.00000 -0.00000 -0.00000 2.21537 A57 1.92806 -0.00000 0.00000 0.00000 0.00000 1.92806 A58 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A59 2.25075 -0.00000 0.00000 -0.00000 -0.00000 2.25075 A60 2.06820 -0.00000 0.00000 0.00000 0.00000 2.06820 A61 2.08420 -0.00000 0.00000 -0.00000 -0.00000 2.08420 A62 2.13078 0.00000 0.00000 0.00000 0.00000 2.13078 A63 2.12154 -0.00000 0.00000 -0.00000 -0.00000 2.12154 A64 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A65 2.06985 0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.01577 -0.00000 0.00000 0.00000 0.00000 2.01577 A67 2.11539 0.00000 0.00000 0.00000 0.00000 2.11539 A68 2.15200 -0.00000 0.00000 -0.00000 -0.00000 2.15200 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09742 -0.00000 0.00000 0.00000 0.00000 2.09742 A71 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A72 2.11104 -0.00000 0.00000 -0.00000 -0.00000 2.11104 A73 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A74 2.09907 0.00000 0.00000 -0.00000 -0.00000 2.09907 A75 2.09274 -0.00000 0.00000 0.00000 0.00000 2.09274 A76 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A77 2.09020 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.384505D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759287 -1.459901 2.590193 2 9 0 -3.560355 -1.039128 1.722542 3 9 0 -6.949741 -0.992262 -1.515110 4 8 0 -0.808375 0.394018 -1.199177 5 7 0 -2.252345 1.997069 0.863499 6 7 0 1.599773 -1.024739 0.196921 7 7 0 -2.028294 2.789271 -0.220300 8 7 0 -3.933403 3.411146 0.844828 9 7 0 8.791481 0.594503 -1.732715 10 6 0 -1.523174 -0.147212 -0.108594 11 6 0 -0.842852 -1.502974 0.248514 12 6 0 -1.423922 0.829575 1.085621 13 6 0 -2.986158 -0.387311 -0.484682 14 6 0 -0.759382 -2.411979 -0.972921 15 6 0 0.516131 -1.311744 0.857308 16 6 0 -3.939136 -0.820211 0.437601 17 6 0 -3.440621 -0.167964 -1.786933 18 6 0 2.688559 -0.896588 1.031524 19 6 0 -5.272235 -1.030548 0.126405 20 6 0 -4.767853 -0.366646 -2.153120 21 6 0 -3.394331 2.373509 1.468097 22 6 0 2.415723 -1.096027 2.366083 23 6 0 -5.662151 -0.795903 -1.184246 24 6 0 3.996684 -0.576526 0.457514 25 6 0 -3.065679 3.617164 -0.175998 26 6 0 5.137802 -0.432950 1.263593 27 6 0 4.128388 -0.406755 -0.929898 28 6 0 6.368769 -0.132343 0.708425 29 6 0 5.355103 -0.106093 -1.497319 30 6 0 6.488548 0.033672 -0.681371 31 6 0 7.752921 0.341852 -1.258348 32 1 0 -1.482699 -1.971544 1.004946 33 1 0 -0.383323 1.149319 1.191886 34 1 0 -1.748648 0.370450 2.020195 35 1 0 -0.117407 -1.966346 -1.734128 36 1 0 -1.750834 -2.572551 -1.404069 37 1 0 -0.343868 -3.383668 -0.697210 38 1 0 -1.065014 1.331068 -1.267661 39 1 0 -2.719144 0.163022 -2.526298 40 1 0 -5.976124 -1.362161 0.879353 41 1 0 -5.108975 -0.194204 -3.167144 42 1 0 -3.776603 1.873292 2.347364 43 1 0 3.089521 -1.059513 3.210245 44 1 0 -3.187659 4.401876 -0.909407 45 1 0 5.064946 -0.557308 2.339557 46 1 0 3.248815 -0.515150 -1.554996 47 1 0 7.243366 -0.024125 1.340987 48 1 0 5.446085 0.022387 -2.570779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425967 0.000000 3 F 8.746503 4.687485 0.000000 4 O 4.500434 4.261894 6.303805 0.000000 5 N 4.899188 3.415748 6.054701 2.984870 0.000000 6 N 2.573622 5.380952 8.719305 3.124282 4.941098 7 N 5.807318 4.558342 6.340123 2.860706 1.361030 8 N 6.985324 4.551317 5.835889 4.800710 2.196798 9 N 9.350093 12.929633 15.822492 9.616761 11.431255 10 C 3.770442 2.880743 5.669218 1.411821 2.464669 11 C 2.837633 3.126137 6.376934 2.386540 3.822979 12 C 3.503119 2.908963 6.373191 2.406015 1.448676 13 C 4.963231 2.372004 4.139775 2.421511 2.835726 14 C 3.988557 4.122583 6.374175 2.815530 5.004106 15 C 1.756122 4.176205 7.840260 2.982125 4.314248 16 C 5.207498 1.357377 3.592551 3.735647 3.311151 17 C 6.202222 3.617965 3.614869 2.754995 3.622727 18 C 2.543395 6.288621 9.969520 4.343989 5.728351 19 C 6.529461 2.340568 2.347352 4.869558 4.339298 20 C 7.365019 4.114734 2.357772 4.143196 4.584203 21 C 5.762524 3.426135 5.733139 4.209501 1.345875 22 C 1.710675 6.010898 10.138360 5.032507 5.797919 23 C 7.478112 3.595291 1.343844 4.997526 4.860116 24 C 3.976104 7.676141 11.130512 5.174473 6.770419 25 C 6.932443 5.052743 6.174623 4.065831 2.089683 26 C 4.688911 8.731324 12.415422 6.488924 7.789694 27 C 4.985077 8.157947 11.109016 5.008531 7.050418 28 C 6.063806 10.021886 13.530199 7.444958 8.881556 29 C 6.297783 9.524886 12.336725 6.190917 8.238325 30 C 6.764489 10.387981 13.503158 7.324142 9.090916 31 C 8.183428 11.780621 14.765299 8.561660 10.360855 32 H 2.793079 2.387676 6.099034 3.302840 4.045028 33 H 3.173145 3.894154 7.418359 2.543291 2.078404 34 H 3.156711 2.314690 6.434806 3.353956 2.058529 35 H 4.441264 4.966105 6.904897 2.516929 5.197527 36 H 4.846940 3.924467 5.434913 3.119414 5.125895 37 H 3.965457 4.658096 7.072859 3.839095 5.918650 38 H 5.099080 4.559153 6.331596 0.973969 2.528865 39 H 6.396236 4.495046 4.500570 2.337872 3.882313 40 H 6.949985 2.579003 2.611170 5.840383 5.015098 41 H 8.317778 5.198187 2.598948 4.765927 5.404452 42 H 5.634132 2.986529 5.761849 4.855572 2.130854 43 H 2.444333 6.814289 11.095958 6.062125 6.586762 44 H 7.885811 6.055624 6.604306 4.669891 3.130672 45 H 4.406381 8.660755 12.625385 6.922685 7.889634 46 H 4.926753 7.575065 10.209788 4.173007 6.513303 47 H 6.757606 10.858002 14.509957 8.453272 9.720171 48 H 7.127333 10.033712 12.482005 6.413866 8.657912 6 7 8 9 10 6 N 0.000000 7 N 5.280493 0.000000 8 N 7.121298 2.269508 0.000000 9 N 7.620112 11.143246 13.285326 0.000000 10 C 3.258249 2.981703 4.402287 10.468047 0.000000 11 C 2.489535 4.477546 5.835724 10.057089 1.558350 12 C 3.656637 2.431275 3.608322 10.599657 1.545999 13 C 4.679920 3.328374 4.134386 11.884205 1.529514 14 C 2.976336 5.406438 6.876584 10.041673 2.541576 15 C 1.301062 4.945064 6.488775 8.878255 2.539264 16 C 5.547907 4.136727 4.250912 12.991548 2.566736 17 C 5.484095 3.632388 4.469790 12.255962 2.548305 18 C 1.377839 6.115662 7.902013 6.863675 4.427203 19 C 6.872372 5.023383 4.694385 14.278838 3.858882 20 C 6.819269 4.604431 4.894457 13.599856 3.841378 21 C 6.172928 2.211243 1.325049 12.724153 3.513007 22 C 2.318647 6.444704 7.933488 7.765843 4.747545 23 C 7.395642 5.194957 4.980459 14.530709 4.325386 24 C 2.452343 6.934578 8.884696 5.399860 5.565394 25 C 6.591871 1.327982 1.355535 12.334995 4.068709 26 C 3.742413 7.996098 9.860994 4.835586 6.806845 27 C 2.836463 6.973009 9.094971 4.836473 5.716822 28 C 4.878661 8.939185 10.895397 3.515253 7.934135 29 C 4.221002 8.032960 10.204556 3.514960 7.017188 30 C 5.078558 8.963398 11.061360 2.592943 8.034206 31 C 6.468896 10.136053 12.264342 1.169386 9.359864 32 H 3.324301 4.946136 5.916498 10.937923 2.137709 33 H 3.106307 2.718390 4.223670 9.645627 2.161365 34 H 4.059902 3.308883 3.924344 11.190570 2.202397 35 H 2.750324 5.344068 7.080273 9.269640 2.815634 36 H 4.023116 5.497948 6.754686 11.012659 2.759050 37 H 3.184613 6.416378 7.837866 10.017620 3.494550 38 H 3.846545 2.037457 4.125166 9.894912 1.933561 39 H 5.242112 3.562595 4.836241 11.546014 2.715121 40 H 7.614051 5.833436 5.192144 15.123941 4.720265 41 H 7.550763 5.203423 5.520547 13.996511 4.713270 42 H 6.475214 3.238595 2.155735 13.275507 3.897705 43 H 3.361649 7.264558 8.654678 7.725346 5.755340 44 H 7.320629 2.102259 2.148260 12.596576 4.909788 45 H 4.100830 8.250243 9.947519 5.638894 7.040237 46 H 2.459316 6.367770 8.529901 5.655445 4.999934 47 H 5.844678 9.814096 11.703308 3.496713 8.886430 48 H 4.852912 8.309437 10.541578 3.495904 7.393354 11 12 13 14 15 11 C 0.000000 12 C 2.545422 0.000000 13 C 2.525082 2.527300 0.000000 14 C 1.524848 3.897035 3.048965 0.000000 15 C 1.501343 2.898479 3.862840 2.487405 0.000000 16 C 3.176303 3.077016 1.395055 3.825459 4.501906 17 C 3.560014 3.648797 1.396605 3.589883 4.894499 18 C 3.667652 4.460388 5.895817 4.266439 2.218592 19 C 4.456179 4.380602 2.452209 4.845896 5.841101 20 C 4.739696 4.806481 2.441014 4.652322 6.154378 21 C 4.798390 2.532298 3.406183 5.983512 5.407944 22 C 3.907431 4.482232 6.148940 4.791865 2.435444 23 C 5.077243 5.075141 2.795939 5.166576 6.527265 24 C 4.931845 5.635122 7.048660 5.294827 3.579753 25 C 5.597944 3.472420 4.017142 6.504203 6.179904 26 C 6.159834 6.684450 8.310070 6.610244 4.721990 27 C 5.225282 6.034814 7.128489 5.283282 4.130559 28 C 7.355108 7.860890 9.434149 7.670345 5.972146 29 C 6.588918 7.314522 8.407208 6.555839 5.514845 30 C 7.548204 8.146343 9.486093 7.654978 6.312483 31 C 8.919715 9.484013 10.791573 8.951221 7.718906 32 H 1.095971 2.802898 2.643705 2.151541 2.110084 33 H 2.852327 1.093789 3.456423 4.184572 2.641550 34 H 2.732954 1.090720 2.894830 4.204676 3.051443 35 H 2.161448 4.180328 3.504883 1.090943 2.746892 36 H 2.167823 4.228462 2.673307 1.093001 3.441306 37 H 2.163421 4.700683 4.000627 1.092176 2.729285 38 H 3.221791 2.432745 2.693822 3.767052 3.741653 39 H 3.741069 3.894593 2.131281 3.589468 4.908230 40 H 5.173806 5.056560 3.427947 5.634486 6.492488 41 H 5.619556 5.719594 3.426259 5.352766 7.006206 42 H 4.940773 2.866435 3.708856 6.204149 5.549079 43 H 4.942880 5.334215 7.142704 5.843124 3.496037 44 H 6.458030 4.455585 4.812204 7.233892 7.034543 45 H 6.337888 6.752867 8.533786 6.952346 4.843342 46 H 4.579321 5.533138 6.327464 4.472406 3.731131 47 H 8.292611 8.712973 10.397506 8.666025 6.866411 48 H 7.058743 7.824181 8.696112 6.854714 6.151108 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.654692 6.785384 0.000000 19 C 1.385004 2.785628 8.013203 0.000000 20 C 2.757595 1.391083 8.125323 2.427221 0.000000 21 C 3.399792 4.129945 6.919948 4.112696 4.744284 22 C 6.646756 7.239172 1.376685 8.007818 8.518155 23 C 2.366381 2.385945 8.640262 1.387408 1.386632 24 C 7.939586 7.779329 1.463939 9.285937 9.147489 25 C 4.563960 4.130724 7.412376 5.153792 4.762053 26 C 9.122667 9.108527 2.503519 10.489003 10.478565 27 C 8.193043 7.621117 2.481980 9.480327 8.980032 28 C 10.334381 10.121868 3.772587 11.690102 11.500769 29 C 9.520334 8.800707 3.759041 10.790338 10.147521 30 C 10.522253 9.992563 4.270751 11.836430 11.359263 31 C 11.871430 11.217606 5.694297 13.170259 12.572683 32 H 2.771558 3.857583 4.307625 4.002236 4.831285 33 H 4.134224 4.467176 3.694307 5.457887 5.719381 34 H 2.953052 4.200819 4.719286 4.238502 5.203409 35 H 4.542648 3.778984 4.082482 5.559636 4.935711 36 H 3.354268 2.963782 5.333777 4.137679 3.811758 37 H 4.559064 4.595446 4.285989 5.523071 5.549210 38 H 3.974482 2.856615 4.933357 5.022088 4.168607 39 H 3.352585 1.084777 6.559277 3.870364 2.148725 40 H 2.153642 3.868328 8.678516 1.082755 3.412750 41 H 3.841171 2.165428 8.883901 3.401998 1.083672 42 H 3.305838 4.622988 7.155556 3.949919 5.123890 43 H 7.559554 8.270997 2.221292 8.912344 9.538557 44 H 5.445121 4.660202 8.146832 5.910127 5.175194 45 H 9.206523 9.461721 2.733729 10.582028 10.812235 46 H 7.465263 6.702454 2.673849 8.700634 8.040321 47 H 11.247142 11.133379 4.647927 12.614609 12.513811 48 H 9.891547 8.923238 4.628720 11.102516 10.229873 21 22 23 24 25 21 C 0.000000 22 C 6.826477 0.000000 23 C 4.714139 8.828758 0.000000 24 C 8.021913 2.532184 9.799826 0.000000 25 C 2.087519 7.663036 5.218562 8.238042 0.000000 26 C 8.984171 3.010792 11.079830 1.404467 9.261369 27 C 8.370875 3.777805 9.801570 1.403952 8.277372 28 C 10.108141 4.393528 12.196948 2.426323 10.190673 29 C 9.565286 4.954371 11.043266 2.426516 9.301510 30 C 10.381057 5.210671 12.189362 2.806918 10.216656 31 C 11.654285 6.609817 13.463437 4.230475 11.355230 32 H 4.769521 4.221010 4.862357 5.680616 5.927404 33 H 3.262071 3.775576 6.107038 4.764693 3.893122 34 H 2.650534 4.428565 5.190792 6.028895 4.135091 35 H 6.310850 4.897544 5.693549 4.864220 6.503512 36 H 5.950961 5.809851 4.301534 6.362670 6.445894 37 H 6.865783 4.715126 5.934464 5.296586 7.529380 38 H 3.741227 5.586629 5.066027 5.677669 3.228099 39 H 4.614902 7.203295 3.373711 7.385960 4.192266 40 H 4.579029 8.526681 2.162792 10.012595 5.863286 41 H 5.569436 9.383548 2.144744 9.808024 5.258188 42 H 1.081415 6.867468 4.811669 8.366429 3.148627 43 H 7.540627 1.080716 9.796571 2.938324 8.439457 44 H 3.132014 8.506096 5.763294 8.846906 1.080991 45 H 8.994915 2.703572 11.293570 2.164172 9.479520 46 H 7.849511 4.050472 8.923093 2.147852 7.671407 47 H 10.905292 5.050339 13.172881 3.409782 11.037963 48 H 9.999662 5.899707 11.224302 3.410281 9.545026 26 27 28 29 30 26 C 0.000000 27 C 2.414747 0.000000 28 C 1.383422 2.789034 0.000000 29 C 2.788672 1.384627 2.427656 0.000000 30 C 2.413532 2.413731 1.404792 1.403568 0.000000 31 C 3.714748 3.715579 2.451313 2.450978 1.423558 32 H 6.801853 6.138117 8.069457 7.516433 8.390789 33 H 5.743826 5.222917 6.889639 6.460449 7.209463 34 H 6.974317 6.621680 8.238083 7.941239 8.675441 35 H 6.241382 4.594114 7.169387 5.784892 6.981905 36 H 7.690749 6.283372 8.737574 7.522397 8.671915 37 H 6.526882 5.377474 7.589890 6.622759 7.639396 38 H 6.927765 5.486851 7.829918 6.583013 7.686564 39 H 8.743572 7.054207 9.650950 8.143996 9.391596 40 H 11.159320 10.309576 12.407177 11.645727 12.639314 41 H 11.166238 9.506804 12.114556 10.596839 11.863117 42 H 9.271458 8.855955 10.470782 10.103841 10.859593 43 H 2.894389 4.318116 4.227554 5.310652 5.281393 44 H 9.869690 8.754879 10.700554 9.677097 10.618954 45 H 1.085575 3.404283 2.130995 3.874197 3.391446 46 H 3.394034 1.084502 3.873464 2.146416 3.400043 47 H 2.146282 3.873811 1.084788 3.410020 2.159403 48 H 3.873600 2.147784 3.410053 1.084943 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.786265 0.000000 33 H 8.535462 3.314115 0.000000 34 H 10.051342 2.566398 1.776751 0.000000 35 H 8.215607 3.060487 4.282480 4.713439 0.000000 36 H 9.941647 2.497290 4.739344 4.515179 1.773277 37 H 8.930418 2.487642 4.911029 4.842634 1.770674 38 H 8.873252 4.030689 2.558732 3.492870 3.462440 39 H 10.550062 4.307534 4.500415 4.653545 3.454096 40 H 13.998575 4.536297 6.138781 4.709035 6.443593 41 H 13.013809 5.806475 6.567952 6.206377 5.487238 42 H 12.176879 4.674061 3.656996 2.545226 6.692617 43 H 6.609043 5.157552 4.584033 5.183522 5.962681 44 H 11.674838 6.869653 4.781095 5.187072 7.117645 45 H 4.580243 6.830293 5.823517 6.883879 6.740703 46 H 4.594499 5.573295 4.848529 6.208133 3.670083 47 H 2.673973 8.947043 7.717874 9.026258 8.210330 48 H 2.673205 8.047957 7.029197 8.541801 5.967200 36 37 38 39 40 36 H 0.000000 37 H 1.771190 0.000000 38 H 3.965754 4.803561 0.000000 39 H 3.111332 4.643976 2.384249 0.000000 40 H 4.952992 6.188243 5.998513 4.953036 0.000000 41 H 4.476838 6.243356 4.721029 2.499918 4.300025 42 H 6.159749 6.977731 4.551388 5.272174 4.178648 43 H 6.856400 5.697198 6.559473 8.254884 9.365392 44 H 7.138053 8.291374 3.750178 4.560891 6.648257 45 H 8.033107 6.816563 7.358967 9.208012 11.166253 46 H 5.408528 4.676705 4.701085 6.084396 9.578256 47 H 9.742969 8.544407 8.813102 10.688429 13.295050 48 H 7.738899 6.973882 6.767951 8.166561 12.011962 41 42 43 44 45 41 H 0.000000 42 H 6.038175 0.000000 43 H 10.422821 7.515955 0.000000 44 H 5.469259 4.164991 9.284466 0.000000 45 H 11.574294 9.169562 2.216441 10.161436 0.000000 46 H 8.517904 8.383887 4.798878 8.125401 4.297400 47 H 13.150380 11.227319 4.671250 11.552491 2.454983 48 H 10.574113 10.614704 6.335940 9.822506 4.959104 46 47 48 46 H 0.000000 47 H 4.958251 0.000000 48 H 2.479668 4.305147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935934 0.0606041 0.0594383 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2048759579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3403. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1198 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3403. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2906 1151. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829683 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000518 -0.000004422 -0.000002004 2 9 -0.000000314 -0.000003145 -0.000002345 3 9 0.000000382 0.000002134 -0.000002868 4 8 0.000000237 0.000001838 0.000000673 5 7 -0.000000465 -0.000001892 0.000002860 6 7 -0.000000150 -0.000000385 -0.000001037 7 7 0.000000031 0.000000587 0.000004642 8 7 -0.000000471 -0.000001666 0.000004926 9 7 0.000000355 0.000003443 0.000002992 10 6 0.000000241 0.000000007 -0.000000320 11 6 -0.000000055 -0.000000414 -0.000002440 12 6 -0.000000377 -0.000001926 0.000001219 13 6 -0.000000036 0.000000599 -0.000001158 14 6 0.000000324 0.000001444 -0.000004109 15 6 -0.000000026 -0.000001244 -0.000002146 16 6 -0.000000072 -0.000001014 -0.000001859 17 6 0.000000358 0.000002796 -0.000000781 18 6 -0.000000179 -0.000001672 -0.000000715 19 6 0.000000080 -0.000000507 -0.000002591 20 6 0.000000393 0.000003307 -0.000001382 21 6 -0.000000114 -0.000002564 0.000003755 22 6 -0.000000377 -0.000003793 -0.000001161 23 6 0.000000245 0.000001655 -0.000002422 24 6 -0.000000055 -0.000000615 0.000000108 25 6 -0.000000276 0.000000002 0.000005583 26 6 -0.000000198 -0.000001868 0.000000513 27 6 0.000000218 0.000001751 0.000000216 28 6 -0.000000186 -0.000000890 0.000001351 29 6 0.000000342 0.000002788 0.000001228 30 6 0.000000163 0.000001554 0.000001476 31 6 0.000000072 0.000002298 0.000002405 32 1 -0.000000099 -0.000001804 -0.000003450 33 1 -0.000000336 -0.000002046 0.000002069 34 1 -0.000000467 -0.000003528 0.000000461 35 1 0.000000466 0.000002906 -0.000003138 36 1 0.000000453 0.000002225 -0.000004457 37 1 0.000000321 0.000001146 -0.000005563 38 1 0.000000200 0.000002056 0.000002218 39 1 0.000000534 0.000004041 -0.000000061 40 1 -0.000000121 -0.000001845 -0.000003319 41 1 0.000000645 0.000004999 -0.000001192 42 1 -0.000000625 -0.000004158 0.000002589 43 1 -0.000000564 -0.000005230 -0.000000984 44 1 -0.000000064 0.000001299 0.000006926 45 1 -0.000000480 -0.000003685 0.000000303 46 1 0.000000342 0.000002750 0.000000016 47 1 -0.000000283 -0.000001884 0.000001640 48 1 0.000000511 0.000004574 0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006926 RMS 0.000002139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000049 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 21 24 DE= -1.18D-10 DEPred=-8.38D-12 R= 1.41D+01 Trust test= 1.41D+01 RLast= 4.83D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 1 0 0 0 Eigenvalues --- 0.00125 0.00247 0.00288 0.00467 0.00509 Eigenvalues --- 0.00702 0.00988 0.01326 0.01484 0.01544 Eigenvalues --- 0.01582 0.01805 0.01888 0.02030 0.02042 Eigenvalues --- 0.02114 0.02121 0.02135 0.02147 0.02171 Eigenvalues --- 0.02173 0.02196 0.02208 0.02213 0.02232 Eigenvalues --- 0.02238 0.02257 0.02263 0.02273 0.02454 Eigenvalues --- 0.02470 0.02514 0.02892 0.03330 0.03906 Eigenvalues --- 0.04783 0.04956 0.05156 0.05453 0.05614 Eigenvalues --- 0.05662 0.05693 0.05897 0.06028 0.07063 Eigenvalues --- 0.07908 0.08152 0.08339 0.09273 0.12452 Eigenvalues --- 0.14846 0.14926 0.15837 0.15995 0.15998 Eigenvalues --- 0.16002 0.16003 0.16005 0.16014 0.16022 Eigenvalues --- 0.16033 0.16073 0.16144 0.16569 0.17233 Eigenvalues --- 0.17964 0.19176 0.19274 0.19929 0.21975 Eigenvalues --- 0.22498 0.22748 0.23295 0.23635 0.23841 Eigenvalues --- 0.23971 0.24228 0.24742 0.24871 0.24976 Eigenvalues --- 0.25020 0.25297 0.25806 0.26087 0.27093 Eigenvalues --- 0.27835 0.28621 0.29922 0.30193 0.31108 Eigenvalues --- 0.32408 0.32929 0.33460 0.33983 0.34377 Eigenvalues --- 0.34432 0.34528 0.34641 0.34937 0.35310 Eigenvalues --- 0.35370 0.35378 0.35458 0.35550 0.35644 Eigenvalues --- 0.35702 0.35892 0.35922 0.36180 0.36527 Eigenvalues --- 0.37304 0.40717 0.41480 0.42038 0.42291 Eigenvalues --- 0.43118 0.43381 0.45088 0.45208 0.46211 Eigenvalues --- 0.46429 0.46714 0.47040 0.47265 0.47546 Eigenvalues --- 0.47955 0.48513 0.49300 0.50590 0.51663 Eigenvalues --- 0.52292 0.53101 0.54311 0.55180 0.58580 Eigenvalues --- 0.62305 0.63084 1.22038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.60702629D-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= 1.24917296D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31859 0.00000 0.00000 0.00000 0.00000 3.31859 R2 3.23271 0.00000 0.00000 0.00000 0.00000 3.23271 R3 2.56507 -0.00000 0.00000 -0.00000 -0.00000 2.56507 R4 2.53950 -0.00000 0.00000 0.00000 0.00000 2.53950 R5 2.66795 -0.00000 0.00000 -0.00000 -0.00000 2.66795 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84054 R7 2.57197 0.00000 0.00000 0.00000 0.00000 2.57197 R8 2.73760 0.00000 0.00000 0.00000 0.00000 2.73760 R9 2.54333 -0.00000 0.00000 -0.00000 -0.00000 2.54333 R10 2.45865 -0.00000 0.00000 -0.00000 -0.00000 2.45865 R11 2.60374 -0.00000 0.00000 0.00000 0.00000 2.60374 R12 2.50952 -0.00000 0.00000 -0.00000 -0.00000 2.50952 R13 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R14 2.56159 -0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.20982 0.00000 0.00000 0.00000 0.00000 2.20982 R16 2.94485 -0.00000 0.00000 -0.00000 -0.00000 2.94485 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89036 0.00000 0.00000 0.00000 0.00000 2.89036 R19 2.88154 0.00000 0.00000 0.00000 0.00000 2.88154 R20 2.83713 -0.00000 0.00000 -0.00000 -0.00000 2.83713 R21 2.07109 -0.00000 0.00000 -0.00000 -0.00000 2.07108 R22 2.06696 -0.00000 0.00000 0.00000 0.00000 2.06696 R23 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R24 2.63627 0.00000 0.00000 0.00000 0.00000 2.63627 R25 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R29 2.61728 -0.00000 0.00000 0.00000 0.00000 2.61728 R30 2.62877 0.00000 0.00000 0.00000 0.00000 2.62877 R31 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R32 2.60156 -0.00000 0.00000 -0.00000 -0.00000 2.60156 R33 2.76644 -0.00000 0.00000 -0.00000 -0.00000 2.76644 R34 2.62182 0.00000 0.00000 -0.00000 -0.00000 2.62182 R35 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R39 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65406 -0.00000 0.00000 -0.00000 -0.00000 2.65406 R41 2.65308 0.00000 0.00000 0.00000 0.00000 2.65308 R42 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R43 2.61429 -0.00000 0.00000 -0.00000 -0.00000 2.61429 R44 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R45 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R46 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 R47 2.65467 0.00000 0.00000 -0.00000 -0.00000 2.65467 R48 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R49 2.65236 -0.00000 0.00000 -0.00000 -0.00000 2.65236 R50 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R51 2.69013 -0.00000 0.00000 -0.00000 -0.00000 2.69013 A1 1.55765 -0.00000 0.00000 -0.00000 -0.00000 1.55765 A2 1.86474 0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A4 1.91197 -0.00000 0.00000 0.00000 0.00000 1.91197 A5 2.26758 -0.00000 0.00000 0.00000 0.00000 2.26758 A6 1.95112 0.00000 0.00000 0.00000 0.00000 1.95112 A7 1.78003 0.00000 0.00000 0.00000 0.00000 1.78003 A8 1.78526 0.00000 0.00000 0.00000 0.00000 1.78526 A9 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.91490 0.00000 0.00000 0.00000 0.00000 1.91490 A14 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A15 1.93796 0.00000 0.00000 -0.00000 -0.00000 1.93796 A16 1.95765 -0.00000 0.00000 -0.00000 -0.00000 1.95765 A17 1.84964 -0.00000 0.00000 0.00000 0.00000 1.84964 A18 1.92964 -0.00000 0.00000 0.00000 0.00000 1.92964 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.87868 0.00000 0.00000 -0.00000 -0.00000 1.87868 A21 1.93268 0.00000 0.00000 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D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D122 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D123 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D124 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.291416D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759283 -1.459899 2.590188 2 9 0 -3.560349 -1.039136 1.722542 3 9 0 -6.949748 -0.992265 -1.515096 4 8 0 -0.808381 0.394016 -1.199185 5 7 0 -2.252341 1.997069 0.863496 6 7 0 1.599773 -1.024738 0.196918 7 7 0 -2.028291 2.789274 -0.220301 8 7 0 -3.933397 3.411150 0.844831 9 7 0 8.791485 0.594503 -1.732704 10 6 0 -1.523175 -0.147213 -0.108599 11 6 0 -0.842851 -1.502974 0.248506 12 6 0 -1.423920 0.829574 1.085615 13 6 0 -2.986161 -0.387313 -0.484683 14 6 0 -0.759378 -2.411977 -0.972930 15 6 0 0.516129 -1.311742 0.857303 16 6 0 -3.939135 -0.820216 0.437603 17 6 0 -3.440629 -0.167963 -1.786931 18 6 0 2.688557 -0.896586 1.031523 19 6 0 -5.272235 -1.030554 0.126412 20 6 0 -4.767862 -0.366646 -2.153114 21 6 0 -3.394323 2.373514 1.468100 22 6 0 2.415719 -1.096022 2.366082 23 6 0 -5.662156 -0.795905 -1.184237 24 6 0 3.996683 -0.576526 0.457515 25 6 0 -3.065675 3.617167 -0.175997 26 6 0 5.137799 -0.432946 1.263596 27 6 0 4.128391 -0.406760 -0.929897 28 6 0 6.368768 -0.132340 0.708431 29 6 0 5.355107 -0.106099 -1.497316 30 6 0 6.488550 0.033670 -0.681366 31 6 0 7.752924 0.341848 -1.258341 32 1 0 -1.482699 -1.971548 1.004936 33 1 0 -0.383320 1.149316 1.191879 34 1 0 -1.748646 0.370449 2.020189 35 1 0 -0.117404 -1.966340 -1.734137 36 1 0 -1.750829 -2.572552 -1.404079 37 1 0 -0.343861 -3.383665 -0.697222 38 1 0 -1.065019 1.331066 -1.267669 39 1 0 -2.719155 0.163025 -2.526298 40 1 0 -5.976120 -1.362168 0.879363 41 1 0 -5.108989 -0.194202 -3.167136 42 1 0 -3.776594 1.873297 2.347367 43 1 0 3.089515 -1.059506 3.210245 44 1 0 -3.187657 4.401880 -0.909406 45 1 0 5.064941 -0.557300 2.339561 46 1 0 3.248820 -0.515158 -1.554997 47 1 0 7.243363 -0.024119 1.340994 48 1 0 5.446092 0.022377 -2.570776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425954 0.000000 3 F 8.746496 4.687485 0.000000 4 O 4.500436 4.261894 6.303805 0.000000 5 N 4.899181 3.415756 6.054704 2.984871 0.000000 6 N 2.573622 5.380947 8.719309 3.124287 4.941096 7 N 5.807313 4.558351 6.340132 2.860709 1.361030 8 N 6.985316 4.551328 5.835896 4.800711 2.196798 9 N 9.350093 12.929629 15.822503 9.616770 11.431253 10 C 3.770440 2.880743 5.669218 1.411821 2.464670 11 C 2.837634 3.126135 6.376935 2.386540 3.822980 12 C 3.503114 2.908966 6.373191 2.406016 1.448676 13 C 4.963227 2.372004 4.139775 2.421511 2.835729 14 C 3.988558 4.122584 6.374183 2.815526 5.004107 15 C 1.756123 4.176198 7.840259 2.982127 4.314244 16 C 5.207490 1.357377 3.592551 3.735648 3.311156 17 C 6.202220 3.617965 3.614869 2.754995 3.622728 18 C 2.543395 6.288613 9.969521 4.343995 5.728347 19 C 6.529452 2.340568 2.347352 4.869559 4.339303 20 C 7.365015 4.114734 2.357772 4.143197 4.584204 21 C 5.762515 3.426147 5.733146 4.209503 1.345875 22 C 1.710675 6.010887 10.138356 5.032511 5.797911 23 C 7.478105 3.595291 1.343844 4.997527 4.860119 24 C 3.976104 7.676134 11.130516 5.174481 6.770415 25 C 6.932438 5.052753 6.174631 4.065833 2.089683 26 C 4.688911 8.731316 12.415424 6.488930 7.789688 27 C 4.985077 8.157944 11.109025 5.008540 7.050419 28 C 6.063806 10.021879 13.530203 7.444965 8.881551 29 C 6.297782 9.524883 12.336736 6.190927 8.238326 30 C 6.764489 10.387976 13.503166 7.324151 9.090914 31 C 8.183428 11.780617 14.765309 8.561668 10.360853 32 H 2.793079 2.387672 6.099031 3.302840 4.045031 33 H 3.173139 3.894154 7.418359 2.543293 2.078404 34 H 3.156704 2.314690 6.434803 3.353956 2.058529 35 H 4.441267 4.966105 6.904906 2.516923 5.197525 36 H 4.846941 3.924472 5.434923 3.119410 5.125900 37 H 3.965459 4.658097 7.072868 3.839091 5.918652 38 H 5.099081 4.559155 6.331597 0.973969 2.528865 39 H 6.396237 4.495046 4.500571 2.337872 3.882311 40 H 6.949974 2.579002 2.611170 5.840383 5.015103 41 H 8.317776 5.198187 2.598948 4.765927 5.404452 42 H 5.634122 2.986542 5.761855 4.855574 2.130854 43 H 2.444334 6.814277 11.095953 6.062128 6.586753 44 H 7.885807 6.055634 6.604315 4.669893 3.130673 45 H 4.406380 8.660745 12.625384 6.922690 7.889625 46 H 4.926752 7.575064 10.209800 4.173018 6.513307 47 H 6.757606 10.857993 14.509960 8.453279 9.720164 48 H 7.127333 10.033711 12.482019 6.413876 8.657916 6 7 8 9 10 6 N 0.000000 7 N 5.280493 0.000000 8 N 7.121297 2.269508 0.000000 9 N 7.620112 11.143246 13.285323 0.000000 10 C 3.258251 2.981707 4.402288 10.468050 0.000000 11 C 2.489535 4.477548 5.835725 10.057089 1.558350 12 C 3.656634 2.431276 3.608322 10.599655 1.545999 13 C 4.679923 3.328381 4.134390 11.884210 1.529514 14 C 2.976334 5.406441 6.876588 10.041671 2.541576 15 C 1.301062 4.945062 6.488771 8.878255 2.539263 16 C 5.547906 4.136736 4.250920 12.991549 2.566736 17 C 5.484102 3.632394 4.469792 12.255974 2.548305 18 C 1.377839 6.115659 7.902008 6.863674 4.427204 19 C 6.872372 5.023392 4.694395 14.278842 3.858882 20 C 6.819275 4.604438 4.894460 13.599869 3.841378 21 C 6.172926 2.211244 1.325049 12.724148 3.513010 22 C 2.318646 6.444698 7.933479 7.765843 4.747544 23 C 7.395645 5.194965 4.980466 14.530719 4.325386 24 C 2.452343 6.934577 8.884692 5.399860 5.565396 25 C 6.591871 1.327982 1.355535 12.334994 4.068711 26 C 3.742413 7.996093 9.860986 4.835585 6.806846 27 C 2.836463 6.973012 9.094973 4.836473 5.716826 28 C 4.878661 8.939181 10.895390 3.515252 7.934137 29 C 4.221002 8.032964 10.204558 3.514960 7.017192 30 C 5.078558 8.963398 11.061358 2.592943 8.034209 31 C 6.468896 10.136054 12.264341 1.169386 9.359867 32 H 3.324300 4.946140 5.916501 10.937922 2.137709 33 H 3.106302 2.718390 4.223670 9.645623 2.161365 34 H 4.059898 3.308883 3.924343 11.190566 2.202396 35 H 2.750324 5.344067 7.080274 9.269639 2.815633 36 H 4.023115 5.497954 6.754694 11.012657 2.759051 37 H 3.184609 6.416380 7.837870 10.017614 3.494550 38 H 3.846550 2.037460 4.125166 9.894921 1.933561 39 H 5.242121 3.562598 4.836240 11.546030 2.715121 40 H 7.614049 5.833446 5.192155 15.123942 4.720265 41 H 7.550771 5.203429 5.520549 13.996529 4.713270 42 H 6.475211 3.238595 2.155735 13.275500 3.897708 43 H 3.361649 7.264551 8.654666 7.725345 5.755339 44 H 7.320630 2.102259 2.148260 12.596578 4.909790 45 H 4.100830 8.250235 9.947507 5.638894 7.040237 46 H 2.459316 6.367777 8.529907 5.655445 4.999939 47 H 5.844677 9.814091 11.703299 3.496712 8.886431 48 H 4.852911 8.309443 10.541583 3.495905 7.393359 11 12 13 14 15 11 C 0.000000 12 C 2.545422 0.000000 13 C 2.525082 2.527300 0.000000 14 C 1.524848 3.897034 3.048969 0.000000 15 C 1.501343 2.898475 3.862840 2.487405 0.000000 16 C 3.176301 3.077017 1.395055 3.825463 4.501903 17 C 3.560015 3.648797 1.396605 3.589889 4.894501 18 C 3.667652 4.460384 5.895818 4.266438 2.218592 19 C 4.456179 4.380602 2.452209 4.845902 5.841098 20 C 4.739697 4.806480 2.441014 4.652329 6.154379 21 C 4.798393 2.532298 3.406189 5.983518 5.407941 22 C 3.907431 4.482226 6.148937 4.791866 2.435445 23 C 5.077243 5.075141 2.795939 5.166583 6.527265 24 C 4.931844 5.635119 7.048663 5.294825 3.579753 25 C 5.597946 3.472420 4.017147 6.504205 6.179901 26 C 6.159834 6.684444 8.310072 6.610243 4.721990 27 C 5.225282 6.034813 7.128495 5.283278 4.130558 28 C 7.355108 7.860886 9.434152 7.670344 5.972146 29 C 6.588918 7.314521 8.407214 6.555835 5.514844 30 C 7.548204 8.146341 9.486098 7.654975 6.312483 31 C 8.919715 9.484012 10.791579 8.951217 7.718906 32 H 1.095971 2.802900 2.643702 2.151541 2.110084 33 H 2.852326 1.093789 3.456424 4.184569 2.641544 34 H 2.732954 1.090720 2.894828 4.204677 3.051439 35 H 2.161448 4.180325 3.504886 1.090943 2.746893 36 H 2.167824 4.228464 2.673313 1.093001 3.441306 37 H 2.163421 4.700683 4.000631 1.092176 2.729284 38 H 3.221790 2.432745 2.693823 3.767049 3.741654 39 H 3.741071 3.894591 2.131281 3.589472 4.908234 40 H 5.173805 5.056560 3.427947 5.634491 6.492483 41 H 5.619558 5.719593 3.426259 5.352773 7.006209 42 H 4.940776 2.866435 3.708861 6.204155 5.549075 43 H 4.942881 5.334208 7.142701 5.843125 3.496037 44 H 6.458032 4.455586 4.812209 7.233894 7.034541 45 H 6.337887 6.752860 8.533785 6.952345 4.843342 46 H 4.579321 5.533139 6.327472 4.472401 3.731130 47 H 8.292611 8.712967 10.397507 8.666023 6.866411 48 H 7.058743 7.824182 8.696121 6.854709 6.151108 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.654689 6.785389 0.000000 19 C 1.385004 2.785628 8.013201 0.000000 20 C 2.757595 1.391083 8.125327 2.427221 0.000000 21 C 3.399802 4.129949 6.919941 4.112707 4.744288 22 C 6.646749 7.239173 1.376685 8.007811 8.518155 23 C 2.366381 2.385945 8.640263 1.387407 1.386632 24 C 7.939584 7.779337 1.463939 9.285937 9.147497 25 C 4.563968 4.130728 7.412373 5.153801 4.762058 26 C 9.122663 9.108533 2.503519 10.489001 10.478570 27 C 8.193045 7.621128 2.481980 9.480331 8.980044 28 C 10.334379 10.121875 3.772587 11.690102 11.500777 29 C 9.520337 8.800720 3.759041 10.790343 10.147535 30 C 10.522254 9.992573 4.270750 11.836433 11.359274 31 C 11.871431 11.217618 5.694296 13.170262 12.572696 32 H 2.771554 3.857581 4.307624 4.002232 4.831282 33 H 4.134224 4.467177 3.694301 5.457888 5.719381 34 H 2.953050 4.200816 4.719281 4.238500 5.203406 35 H 4.542652 3.778991 4.082483 5.559642 4.935720 36 H 3.354275 2.963789 5.333777 4.137688 3.811766 37 H 4.559068 4.595452 4.285986 5.523077 5.549218 38 H 3.974483 2.856614 4.933362 5.022089 4.168607 39 H 3.352585 1.084777 6.559286 3.870364 2.148725 40 H 2.153641 3.868328 8.678511 1.082755 3.412750 41 H 3.841171 2.165428 8.883908 3.401998 1.083672 42 H 3.305848 4.622991 7.155549 3.949929 5.123894 43 H 7.559546 8.270998 2.221292 8.912336 9.538556 44 H 5.445130 4.660205 8.146830 5.910137 5.175200 45 H 9.206517 9.461725 2.733729 10.582022 10.812238 46 H 7.465267 6.702467 2.673849 8.700641 8.040336 47 H 11.247139 11.133386 4.647927 12.614607 12.513818 48 H 9.891552 8.923253 4.628720 11.102523 10.229890 21 22 23 24 25 21 C 0.000000 22 C 6.826466 0.000000 23 C 4.714147 8.828754 0.000000 24 C 8.021907 2.532183 9.799830 0.000000 25 C 2.087519 7.663029 5.218570 8.238041 0.000000 26 C 8.984161 3.010792 11.079832 1.404467 9.261363 27 C 8.370875 3.777805 9.801579 1.403952 8.277376 28 C 10.108132 4.393528 12.196952 2.426323 10.190669 29 C 9.565286 4.954371 11.043276 2.426516 9.301514 30 C 10.381052 5.210671 12.189370 2.806918 10.216657 31 C 11.654281 6.609817 13.463445 4.230475 11.355231 32 H 4.769527 4.221010 4.862353 5.680615 5.927407 33 H 3.262070 3.775568 6.107039 4.764688 3.893123 34 H 2.650533 4.428557 5.190789 6.028890 4.135091 35 H 6.310852 4.897546 5.693557 4.864220 6.503511 36 H 5.950970 5.809852 4.301544 6.362669 6.445900 37 H 6.865788 4.715126 5.934472 5.296581 7.529383 38 H 3.741228 5.586631 5.066028 5.677676 3.228100 39 H 4.614903 7.203299 3.373711 7.385971 4.192266 40 H 4.579040 8.526672 2.162792 10.012592 5.863297 41 H 5.569440 9.383550 2.144744 9.808035 5.258192 42 H 1.081415 6.867455 4.811675 8.366421 3.148628 43 H 7.540614 1.080716 9.796566 2.938324 8.439448 44 H 3.132014 8.506090 5.763302 8.846906 1.080991 45 H 8.994901 2.703572 11.293569 2.164172 9.479511 46 H 7.849515 4.050471 8.923104 2.147852 7.671415 47 H 10.905281 5.050339 13.172884 3.409782 11.037957 48 H 9.999665 5.899707 11.224315 3.410281 9.545034 26 27 28 29 30 26 C 0.000000 27 C 2.414747 0.000000 28 C 1.383422 2.789034 0.000000 29 C 2.788672 1.384627 2.427656 0.000000 30 C 2.413532 2.413731 1.404792 1.403568 0.000000 31 C 3.714748 3.715579 2.451313 2.450978 1.423558 32 H 6.801853 6.138116 8.069456 7.516432 8.390788 33 H 5.743819 5.222915 6.889634 6.460447 7.209460 34 H 6.974310 6.621678 8.238077 7.941237 8.675437 35 H 6.241383 4.594112 7.169387 5.784890 6.981904 36 H 7.690748 6.283370 8.737573 7.522394 8.671913 37 H 6.526879 5.377466 7.589885 6.622750 7.639389 38 H 6.927770 5.486861 7.829924 6.583023 7.686572 39 H 8.743582 7.054222 9.650961 8.144013 9.391610 40 H 11.159315 10.309577 12.407174 11.645730 12.639313 41 H 11.166247 9.506820 12.114568 10.596856 11.863132 42 H 9.271446 8.855953 10.470771 10.103838 10.859587 43 H 2.894389 4.318115 4.227553 5.310652 5.281392 44 H 9.869686 8.754884 10.700551 9.677103 10.618957 45 H 1.085575 3.404283 2.130996 3.874197 3.391446 46 H 3.394034 1.084502 3.873464 2.146416 3.400043 47 H 2.146282 3.873811 1.084788 3.410020 2.159403 48 H 3.873600 2.147784 3.410053 1.084943 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.786264 0.000000 33 H 8.535458 3.314117 0.000000 34 H 10.051339 2.566401 1.776751 0.000000 35 H 8.215606 3.060487 4.282474 4.713437 0.000000 36 H 9.941645 2.497290 4.739343 4.515182 1.773277 37 H 8.930410 2.487644 4.911026 4.842635 1.770674 38 H 8.873261 4.030689 2.558734 3.492870 3.462435 39 H 10.550078 4.307533 4.500415 4.653543 3.454103 40 H 13.998575 4.536292 6.138781 4.709033 6.443599 41 H 13.013826 5.806473 6.567952 6.206374 5.487248 42 H 12.176874 4.674067 3.656994 2.545225 6.692620 43 H 6.609042 5.157553 4.584025 5.183513 5.962683 44 H 11.674842 6.869656 4.781096 5.187072 7.117644 45 H 4.580243 6.830293 5.823509 6.883871 6.740705 46 H 4.594499 5.573293 4.848529 6.208133 3.670079 47 H 2.673973 8.947042 7.717867 9.026251 8.210331 48 H 2.673205 8.047956 7.029197 8.541801 5.967197 36 37 38 39 40 36 H 0.000000 37 H 1.771190 0.000000 38 H 3.965751 4.803558 0.000000 39 H 3.111336 4.643980 2.384247 0.000000 40 H 4.953001 6.188249 5.998514 4.953036 0.000000 41 H 4.476847 6.243365 4.721029 2.499918 4.300025 42 H 6.159760 6.977738 4.551389 5.272175 4.178659 43 H 6.856401 5.697199 6.559475 8.254888 9.365381 44 H 7.138058 8.291376 3.750179 4.560891 6.648268 45 H 8.033107 6.816562 7.358970 9.208018 11.166245 46 H 5.408525 4.676694 4.701096 6.084413 9.578260 47 H 9.742968 8.544403 8.813107 10.688439 13.295045 48 H 7.738896 6.973871 6.767963 8.166580 12.011967 41 42 43 44 45 41 H 0.000000 42 H 6.038177 0.000000 43 H 10.422822 7.515939 0.000000 44 H 5.469263 4.164991 9.284458 0.000000 45 H 11.574299 9.169547 2.216440 10.161428 0.000000 46 H 8.517921 8.383889 4.798877 8.125410 4.297400 47 H 13.150390 11.227306 4.671250 11.552486 2.454983 48 H 10.574133 10.614705 6.335939 9.822516 4.959104 46 47 48 46 H 0.000000 47 H 4.958251 0.000000 48 H 2.479668 4.305147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935936 0.0606040 0.0594383 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2045834292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1528. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1528 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2941 306. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829683 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000664 -0.000004261 -0.000002048 2 9 -0.000000319 -0.000003099 -0.000002375 3 9 0.000000408 0.000002130 -0.000002867 4 8 0.000000112 0.000002084 0.000000781 5 7 0.000000035 -0.000001449 0.000003033 6 7 -0.000000140 -0.000000355 -0.000001031 7 7 -0.000000305 -0.000000041 0.000004229 8 7 -0.000000376 -0.000001339 0.000005191 9 7 0.000000368 0.000003220 0.000002918 10 6 0.000000157 0.000000039 -0.000000344 11 6 0.000000075 -0.000000457 -0.000002379 12 6 -0.000000361 -0.000001791 0.000001362 13 6 0.000000056 0.000000669 -0.000001147 14 6 0.000000350 0.000001529 -0.000004079 15 6 0.000000083 -0.000001578 -0.000002056 16 6 -0.000000090 -0.000001026 -0.000001760 17 6 0.000000341 0.000002813 -0.000000810 18 6 -0.000000192 -0.000001501 -0.000000867 19 6 0.000000134 -0.000000530 -0.000002526 20 6 0.000000407 0.000003317 -0.000001405 21 6 -0.000000629 -0.000003070 0.000003285 22 6 -0.000000255 -0.000003971 -0.000001214 23 6 0.000000203 0.000001685 -0.000002507 24 6 -0.000000094 -0.000000569 0.000000123 25 6 -0.000000084 0.000000031 0.000005770 26 6 -0.000000338 -0.000001882 0.000000534 27 6 0.000000213 0.000001768 0.000000306 28 6 -0.000000129 -0.000000914 0.000001486 29 6 0.000000235 0.000002721 0.000001123 30 6 0.000000084 0.000001349 0.000001350 31 6 0.000000235 0.000002785 0.000002503 32 1 -0.000000079 -0.000001810 -0.000003450 33 1 -0.000000367 -0.000002070 0.000002020 34 1 -0.000000441 -0.000003548 0.000000480 35 1 0.000000436 0.000002872 -0.000003091 36 1 0.000000396 0.000002241 -0.000004474 37 1 0.000000295 0.000001151 -0.000005538 38 1 0.000000278 0.000002021 0.000002192 39 1 0.000000515 0.000004037 -0.000000082 40 1 -0.000000141 -0.000001846 -0.000003322 41 1 0.000000662 0.000004995 -0.000001177 42 1 -0.000000622 -0.000004171 0.000002561 43 1 -0.000000584 -0.000005260 -0.000000943 44 1 -0.000000059 0.000001310 0.000006954 45 1 -0.000000444 -0.000003676 0.000000267 46 1 0.000000353 0.000002759 0.000000015 47 1 -0.000000236 -0.000001886 0.000001656 48 1 0.000000522 0.000004573 0.000001351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006954 RMS 0.000002140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000065 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 21 25 DE= 9.50D-11 DEPred=-5.29D-12 R=-1.80D+01 Trust test=-1.80D+01 RLast= 2.92D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 1 0 0 0 Eigenvalues --- 0.00126 0.00243 0.00279 0.00477 0.00507 Eigenvalues --- 0.00716 0.00984 0.01320 0.01486 0.01537 Eigenvalues --- 0.01573 0.01805 0.01889 0.02030 0.02042 Eigenvalues --- 0.02114 0.02121 0.02136 0.02147 0.02171 Eigenvalues --- 0.02174 0.02196 0.02208 0.02213 0.02231 Eigenvalues --- 0.02239 0.02257 0.02263 0.02273 0.02445 Eigenvalues --- 0.02467 0.02543 0.02879 0.03297 0.03903 Eigenvalues --- 0.04791 0.04952 0.05151 0.05453 0.05624 Eigenvalues --- 0.05668 0.05776 0.05900 0.06020 0.07057 Eigenvalues --- 0.07994 0.08151 0.08362 0.09289 0.12485 Eigenvalues --- 0.14799 0.14913 0.15847 0.15996 0.15999 Eigenvalues --- 0.16003 0.16004 0.16006 0.16014 0.16023 Eigenvalues --- 0.16036 0.16075 0.16139 0.16578 0.17222 Eigenvalues --- 0.18015 0.19240 0.19424 0.20055 0.21965 Eigenvalues --- 0.22499 0.22755 0.23278 0.23756 0.23855 Eigenvalues --- 0.23984 0.24249 0.24730 0.24873 0.24975 Eigenvalues --- 0.25026 0.25300 0.25844 0.26100 0.27062 Eigenvalues --- 0.27855 0.28620 0.29947 0.30307 0.31065 Eigenvalues --- 0.32375 0.32955 0.33492 0.33993 0.34394 Eigenvalues --- 0.34440 0.34526 0.34651 0.34932 0.35329 Eigenvalues --- 0.35369 0.35376 0.35462 0.35550 0.35643 Eigenvalues --- 0.35708 0.35873 0.35921 0.36274 0.36559 Eigenvalues --- 0.37096 0.40922 0.41522 0.42009 0.42323 Eigenvalues --- 0.43186 0.43423 0.45124 0.45212 0.46148 Eigenvalues --- 0.46417 0.46717 0.47078 0.47260 0.47600 Eigenvalues --- 0.48036 0.48499 0.49350 0.50697 0.51030 Eigenvalues --- 0.52313 0.53123 0.54310 0.55185 0.58497 Eigenvalues --- 0.62277 0.62837 1.22101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.44553282D-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= 1.26326953D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31859 0.00000 0.00000 0.00000 0.00000 3.31859 R2 3.23271 0.00000 0.00000 0.00000 0.00000 3.23271 R3 2.56507 -0.00000 0.00000 -0.00000 -0.00000 2.56507 R4 2.53950 -0.00000 0.00000 0.00000 0.00000 2.53950 R5 2.66795 -0.00000 0.00000 0.00000 0.00000 2.66795 R6 1.84054 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57197 -0.00000 0.00000 -0.00000 -0.00000 2.57197 R8 2.73760 -0.00000 0.00000 -0.00000 -0.00000 2.73760 R9 2.54333 0.00000 0.00000 0.00000 0.00000 2.54333 R10 2.45865 -0.00000 0.00000 -0.00000 -0.00000 2.45865 R11 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R12 2.50952 -0.00000 0.00000 -0.00000 -0.00000 2.50952 R13 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R14 2.56159 -0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.20982 0.00000 0.00000 0.00000 0.00000 2.20982 R16 2.94485 0.00000 0.00000 0.00000 0.00000 2.94485 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89036 0.00000 0.00000 0.00000 0.00000 2.89036 R19 2.88154 -0.00000 0.00000 -0.00000 -0.00000 2.88154 R20 2.83713 -0.00000 0.00000 -0.00000 -0.00000 2.83713 R21 2.07108 -0.00000 0.00000 0.00000 0.00000 2.07109 R22 2.06696 -0.00000 0.00000 -0.00000 -0.00000 2.06696 R23 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R24 2.63627 0.00000 0.00000 0.00000 0.00000 2.63627 R25 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R29 2.61728 -0.00000 0.00000 0.00000 0.00000 2.61728 R30 2.62877 0.00000 0.00000 -0.00000 -0.00000 2.62877 R31 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R32 2.60156 -0.00000 0.00000 -0.00000 -0.00000 2.60156 R33 2.76644 -0.00000 0.00000 -0.00000 -0.00000 2.76644 R34 2.62182 0.00000 0.00000 0.00000 0.00000 2.62182 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R39 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65406 -0.00000 0.00000 -0.00000 -0.00000 2.65406 R41 2.65308 0.00000 0.00000 -0.00000 -0.00000 2.65308 R42 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R43 2.61429 0.00000 0.00000 0.00000 0.00000 2.61429 R44 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R45 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R46 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R47 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R48 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R49 2.65236 0.00000 0.00000 0.00000 0.00000 2.65236 R50 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 R51 2.69013 0.00000 0.00000 0.00000 0.00000 2.69013 A1 1.55765 -0.00000 0.00000 -0.00000 -0.00000 1.55765 A2 1.86474 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00189 D103 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D104 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D105 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D106 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D107 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D108 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D109 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D110 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D111 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D113 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D114 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D115 3.14066 -0.00000 0.00000 -0.00000 -0.00000 3.14066 D116 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D117 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D120 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D122 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D123 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D124 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.957205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759290 -1.459889 2.590197 2 9 0 -3.560359 -1.039137 1.722536 3 9 0 -6.949734 -0.992266 -1.515126 4 8 0 -0.808372 0.394026 -1.199167 5 7 0 -2.252355 1.997067 0.863505 6 7 0 1.599774 -1.024738 0.196923 7 7 0 -2.028304 2.789270 -0.220293 8 7 0 -3.933413 3.411146 0.844836 9 7 0 8.791483 0.594486 -1.732726 10 6 0 -1.523174 -0.147208 -0.108588 11 6 0 -0.842850 -1.502969 0.248518 12 6 0 -1.423930 0.829576 1.085629 13 6 0 -2.986156 -0.387310 -0.484683 14 6 0 -0.759380 -2.411974 -0.972917 15 6 0 0.516132 -1.311738 0.857311 16 6 0 -3.939137 -0.820215 0.437596 17 6 0 -3.440615 -0.167959 -1.786934 18 6 0 2.688561 -0.896585 1.031525 19 6 0 -5.272234 -1.030554 0.126394 20 6 0 -4.767845 -0.366643 -2.153127 21 6 0 -3.394341 2.373507 1.468103 22 6 0 2.415727 -1.096018 2.366084 23 6 0 -5.662146 -0.795905 -1.184258 24 6 0 3.996686 -0.576527 0.457512 25 6 0 -3.065688 3.617164 -0.175989 26 6 0 5.137804 -0.432943 1.263590 27 6 0 4.128391 -0.406768 -0.929901 28 6 0 6.368771 -0.132340 0.708420 29 6 0 5.355105 -0.106109 -1.497324 30 6 0 6.488550 0.033663 -0.681377 31 6 0 7.752923 0.341840 -1.258357 32 1 0 -1.482696 -1.971542 1.004950 33 1 0 -0.383332 1.149322 1.191900 34 1 0 -1.748660 0.370448 2.020200 35 1 0 -0.117407 -1.966338 -1.734126 36 1 0 -1.750833 -2.572549 -1.404063 37 1 0 -0.343863 -3.383662 -0.697209 38 1 0 -1.065012 1.331076 -1.267650 39 1 0 -2.719136 0.163031 -2.526296 40 1 0 -5.976124 -1.362171 0.879339 41 1 0 -5.108965 -0.194199 -3.167152 42 1 0 -3.776615 1.873289 2.347369 43 1 0 3.089526 -1.059502 3.210245 44 1 0 -3.187668 4.401878 -0.909397 45 1 0 5.064947 -0.557291 2.339556 46 1 0 3.248818 -0.515169 -1.554998 47 1 0 7.243367 -0.024115 1.340982 48 1 0 5.446088 0.022361 -2.570785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425973 0.000000 3 F 8.746508 4.687485 0.000000 4 O 4.500427 4.261894 6.303806 0.000000 5 N 4.899185 3.415749 6.054698 2.984869 0.000000 6 N 2.573622 5.380955 8.719304 3.124280 4.941107 7 N 5.807313 4.558342 6.340117 2.860704 1.361030 8 N 6.985322 4.551323 5.835893 4.800713 2.196798 9 N 9.350093 12.929639 15.822486 9.616761 11.431273 10 C 3.770439 2.880743 5.669218 1.411821 2.464668 11 C 2.837634 3.126136 6.376935 2.386540 3.822979 12 C 3.503116 2.908963 6.373190 2.406015 1.448676 13 C 4.963232 2.372004 4.139775 2.421511 2.835723 14 C 3.988559 4.122577 6.374171 2.815532 5.004105 15 C 1.756123 4.176208 7.840261 2.982121 4.314250 16 C 5.207503 1.357377 3.592551 3.735648 3.311149 17 C 6.202222 3.617965 3.614869 2.754996 3.622724 18 C 2.543395 6.288627 9.969520 4.343985 5.728360 19 C 6.529466 2.340568 2.347352 4.869559 4.339296 20 C 7.365021 4.114734 2.357772 4.143197 4.584199 21 C 5.762523 3.426140 5.733141 4.209503 1.345875 22 C 1.710675 6.010906 10.138364 5.032500 5.797923 23 C 7.478116 3.595291 1.343844 4.997527 4.860113 24 C 3.976104 7.676147 11.130510 5.174470 6.770431 25 C 6.932439 5.052746 6.174621 4.065832 2.089683 26 C 4.688911 8.731331 12.415421 6.488918 7.789703 27 C 4.985077 8.157953 11.109012 5.008533 7.050436 28 C 6.063806 10.021893 13.530196 7.444953 8.881567 29 C 6.297783 9.524891 12.336720 6.190920 8.238345 30 C 6.764489 10.387987 13.503154 7.324141 9.090932 31 C 8.183428 11.780627 14.765294 8.561659 10.360872 32 H 2.793081 2.387675 6.099039 3.302841 4.045026 33 H 3.173137 3.894153 7.418357 2.543292 2.078404 34 H 3.156714 2.314689 6.434803 3.353956 2.058529 35 H 4.441267 4.966098 6.904888 2.516929 5.197525 36 H 4.846942 3.924457 5.434907 3.119420 5.125893 37 H 3.965461 4.658091 7.072857 3.839096 5.918650 38 H 5.099072 4.559153 6.331597 0.973969 2.528863 39 H 6.396234 4.495046 4.500571 2.337873 3.882309 40 H 6.949992 2.579002 2.611170 5.840384 5.015096 41 H 8.317779 5.198187 2.598948 4.765928 5.404448 42 H 5.634134 2.986537 5.761853 4.855574 2.130854 43 H 2.444334 6.814298 11.095963 6.062117 6.586767 44 H 7.885807 6.055627 6.604305 4.669892 3.130672 45 H 4.406380 8.660762 12.625385 6.922676 7.889638 46 H 4.926753 7.575069 10.209784 4.173014 6.513325 47 H 6.757606 10.858009 14.509955 8.453266 9.720180 48 H 7.127333 10.033717 12.481999 6.413871 8.657935 6 7 8 9 10 6 N 0.000000 7 N 5.280500 0.000000 8 N 7.121307 2.269508 0.000000 9 N 7.620112 11.143264 13.285344 0.000000 10 C 3.258251 2.981701 4.402290 10.468050 0.000000 11 C 2.489534 4.477545 5.835727 10.057088 1.558350 12 C 3.656647 2.431276 3.608322 10.599672 1.545998 13 C 4.679921 3.328369 4.134390 11.884204 1.529514 14 C 2.976333 5.406436 6.876586 10.041667 2.541576 15 C 1.301062 4.945064 6.488778 8.878255 2.539264 16 C 5.547909 4.136724 4.250917 12.991549 2.566736 17 C 5.484094 3.632381 4.469794 12.255957 2.548305 18 C 1.377839 6.115668 7.902021 6.863674 4.427204 19 C 6.872373 5.023378 4.694390 14.278838 3.858882 20 C 6.819267 4.604424 4.894461 13.599849 3.841378 21 C 6.172938 2.211243 1.325049 12.724172 3.513009 22 C 2.318646 6.444705 7.933492 7.765843 4.747545 23 C 7.395641 5.194951 4.980463 14.530705 4.325386 24 C 2.452343 6.934588 8.884707 5.399860 5.565396 25 C 6.591878 1.327982 1.355535 12.335012 4.068709 26 C 3.742413 7.996103 9.861001 4.835586 6.806845 27 C 2.836463 6.973027 9.094990 4.836472 5.716827 28 C 4.878661 8.939194 10.895407 3.515253 7.934136 29 C 4.221002 8.032980 10.204576 3.514959 7.017193 30 C 5.078558 8.963413 11.061376 2.592943 8.034209 31 C 6.468896 10.136069 12.264359 1.169386 9.359867 32 H 3.324300 4.946134 5.916500 10.937922 2.137709 33 H 3.106320 2.718392 4.223668 9.645648 2.161365 34 H 4.059913 3.308883 3.924343 11.190588 2.202396 35 H 2.750322 5.344065 7.080274 9.269636 2.815632 36 H 4.023114 5.497946 6.754688 11.012654 2.759051 37 H 3.184607 6.416376 7.837869 10.017609 3.494550 38 H 3.846546 2.037455 4.125168 9.894916 1.933561 39 H 5.242108 3.562588 4.836244 11.546006 2.715121 40 H 7.614052 5.833433 5.192149 15.123942 4.720265 41 H 7.550760 5.203416 5.520551 13.996501 4.713270 42 H 6.475225 3.238595 2.155735 13.275526 3.897708 43 H 3.361649 7.264559 8.654682 7.725345 5.755339 44 H 7.320636 2.102259 2.148260 12.596593 4.909788 45 H 4.100830 8.250243 9.947520 5.638895 7.040235 46 H 2.459316 6.367792 8.529924 5.655444 4.999941 47 H 5.844678 9.814102 11.703315 3.496714 8.886430 48 H 4.852912 8.309461 10.541602 3.495903 7.393360 11 12 13 14 15 11 C 0.000000 12 C 2.545423 0.000000 13 C 2.525082 2.527299 0.000000 14 C 1.524848 3.897035 3.048962 0.000000 15 C 1.501343 2.898482 3.862841 2.487405 0.000000 16 C 3.176302 3.077015 1.395055 3.825454 4.501908 17 C 3.560014 3.648796 1.396605 3.589881 4.894498 18 C 3.667651 4.460397 5.895817 4.266437 2.218592 19 C 4.456179 4.380600 2.452209 4.845891 5.841103 20 C 4.739697 4.806480 2.441014 4.652319 6.154377 21 C 4.798392 2.532298 3.406185 5.983513 5.407949 22 C 3.907431 4.482236 6.148941 4.791865 2.435445 23 C 5.077243 5.075140 2.795939 5.166571 6.527266 24 C 4.931844 5.635134 7.048661 5.294823 3.579753 25 C 5.597945 3.472420 4.017142 6.504203 6.179905 26 C 6.159833 6.684458 8.310070 6.610242 4.721990 27 C 5.225282 6.034830 7.128491 5.283276 4.130558 28 C 7.355108 7.860900 9.434149 7.670343 5.972146 29 C 6.588918 7.314539 8.407209 6.555832 5.514844 30 C 7.548203 8.146357 9.486093 7.654974 6.312483 31 C 8.919715 9.484028 10.791573 8.951216 7.718906 32 H 1.095971 2.802896 2.643707 2.151541 2.110084 33 H 2.852328 1.093789 3.456423 4.184575 2.641553 34 H 2.732954 1.090721 2.894828 4.204675 3.051450 35 H 2.161447 4.180329 3.504876 1.090943 2.746892 36 H 2.167824 4.228461 2.673304 1.093001 3.441306 37 H 2.163421 4.700684 4.000626 1.092176 2.729284 38 H 3.221791 2.432744 2.693823 3.767054 3.741650 39 H 3.741069 3.894591 2.131281 3.589467 4.908228 40 H 5.173806 5.056558 3.427947 5.634480 6.492490 41 H 5.619557 5.719592 3.426259 5.352764 7.006205 42 H 4.940776 2.866435 3.708860 6.204150 5.549085 43 H 4.942881 5.334219 7.142706 5.843124 3.496037 44 H 6.458031 4.455586 4.812204 7.233892 7.034544 45 H 6.337887 6.752871 8.533785 6.952346 4.843341 46 H 4.579320 5.533157 6.327466 4.472397 3.731130 47 H 8.292611 8.712981 10.397505 8.666023 6.866411 48 H 7.058742 7.824200 8.696114 6.854706 6.151108 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.654695 6.785382 0.000000 19 C 1.385004 2.785628 8.013206 0.000000 20 C 2.757595 1.391083 8.125321 2.427221 0.000000 21 C 3.399795 4.129947 6.919957 4.112700 4.744285 22 C 6.646760 7.239171 1.376685 8.007823 8.518155 23 C 2.366381 2.385945 8.640262 1.387408 1.386632 24 C 7.939588 7.779326 1.463939 9.285939 9.147486 25 C 4.563961 4.130723 7.412382 5.153792 4.762051 26 C 9.122669 9.108522 2.503519 10.489005 10.478561 27 C 8.193045 7.621114 2.481979 9.480328 8.980028 28 C 10.334383 10.121863 3.772586 11.690104 11.500764 29 C 9.520336 8.800704 3.759040 10.790338 10.147516 30 C 10.522256 9.992558 4.270750 11.836431 11.359257 31 C 11.871432 11.217602 5.694297 13.170259 12.572677 32 H 2.771560 3.857587 4.307625 4.002238 4.831289 33 H 4.134222 4.467176 3.694318 5.457886 5.719380 34 H 2.953049 4.200817 4.719299 4.238499 5.203406 35 H 4.542641 3.778977 4.082481 5.559628 4.935703 36 H 3.354260 2.963782 5.333776 4.137670 3.811756 37 H 4.559061 4.595446 4.285985 5.523068 5.549209 38 H 3.974482 2.856615 4.933354 5.022088 4.168608 39 H 3.352585 1.084777 6.559273 3.870364 2.148725 40 H 2.153641 3.868328 8.678520 1.082755 3.412750 41 H 3.841172 2.165428 8.883898 3.401998 1.083672 42 H 3.305844 4.622991 7.155567 3.949925 5.123894 43 H 7.559559 8.270997 2.221292 8.912351 9.538558 44 H 5.445122 4.660200 8.146837 5.910127 5.175192 45 H 9.206525 9.461717 2.733729 10.582031 10.812232 46 H 7.465265 6.702452 2.673849 8.700634 8.040318 47 H 11.247145 11.133374 4.647927 12.614611 12.513806 48 H 9.891549 8.923235 4.628720 11.102514 10.229868 21 22 23 24 25 21 C 0.000000 22 C 6.826483 0.000000 23 C 4.714141 8.828761 0.000000 24 C 8.021925 2.532183 9.799825 0.000000 25 C 2.087519 7.663037 5.218561 8.238052 0.000000 26 C 8.984180 3.010792 11.079829 1.404467 9.261373 27 C 8.370894 3.777804 9.801568 1.403952 8.277390 28 C 10.108153 4.393528 12.196946 2.426323 10.190681 29 C 9.565306 4.954371 11.043262 2.426516 9.301530 30 C 10.381073 5.210671 12.189359 2.806918 10.216671 31 C 11.654302 6.609817 13.463433 4.230475 11.355247 32 H 4.769523 4.221010 4.862360 5.680615 5.927404 33 H 3.262069 3.775578 6.107037 4.764708 3.893122 34 H 2.650533 4.428575 5.190789 6.028910 4.135091 35 H 6.310850 4.897545 5.693540 4.864218 6.503511 36 H 5.950961 5.809851 4.301529 6.362668 6.445895 37 H 6.865784 4.715125 5.934462 5.296579 7.529381 38 H 3.741228 5.586622 5.066028 5.677668 3.228100 39 H 4.614903 7.203291 3.373711 7.385954 4.192264 40 H 4.579032 8.526688 2.162793 10.012598 5.863287 41 H 5.569438 9.383547 2.144744 9.808019 5.258186 42 H 1.081415 6.867476 4.811674 8.366442 3.148627 43 H 7.540633 1.080716 9.796576 2.938323 8.439458 44 H 3.132014 8.506096 5.763292 8.846915 1.080991 45 H 8.994919 2.703572 11.293570 2.164172 9.479519 46 H 7.849533 4.050471 8.923090 2.147852 7.671430 47 H 10.905301 5.050339 13.172879 3.409782 11.037968 48 H 9.999685 5.899707 11.224298 3.410281 9.545051 26 27 28 29 30 26 C 0.000000 27 C 2.414747 0.000000 28 C 1.383422 2.789034 0.000000 29 C 2.788672 1.384627 2.427656 0.000000 30 C 2.413532 2.413731 1.404792 1.403568 0.000000 31 C 3.714748 3.715579 2.451313 2.450978 1.423558 32 H 6.801853 6.138116 8.069457 7.516432 8.390788 33 H 5.743835 5.222940 6.889652 6.460472 7.209482 34 H 6.974330 6.621699 8.238097 7.941257 8.675458 35 H 6.241382 4.594109 7.169385 5.784887 6.981902 36 H 7.690748 6.283367 8.737572 7.522392 8.671911 37 H 6.526878 5.377462 7.589884 6.622746 7.639386 38 H 6.927760 5.486858 7.829915 6.583020 7.686566 39 H 8.743565 7.054202 9.650942 8.143991 9.391589 40 H 11.159324 10.309577 12.407181 11.645728 12.639315 41 H 11.166232 9.506798 12.114549 10.596832 11.863109 42 H 9.271469 8.855974 10.470795 10.103860 10.859610 43 H 2.894389 4.318115 4.227553 5.310652 5.281392 44 H 9.869693 8.754897 10.700560 9.677116 10.618968 45 H 1.085575 3.404283 2.130995 3.874197 3.391446 46 H 3.394034 1.084502 3.873464 2.146416 3.400043 47 H 2.146282 3.873811 1.084788 3.410020 2.159403 48 H 3.873600 2.147784 3.410053 1.084943 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.786264 0.000000 33 H 8.535481 3.314112 0.000000 34 H 10.051360 2.566395 1.776751 0.000000 35 H 8.215604 3.060487 4.282485 4.713440 0.000000 36 H 9.941643 2.497289 4.739346 4.515175 1.773277 37 H 8.930408 2.487644 4.911031 4.842634 1.770674 38 H 8.873255 4.030689 2.558732 3.492869 3.462440 39 H 10.550055 4.307538 4.500414 4.653543 3.454090 40 H 13.998576 4.536299 6.138779 4.709032 6.443584 41 H 13.013800 5.806480 6.567951 6.206374 5.487230 42 H 12.176898 4.674064 3.656994 2.545225 6.692618 43 H 6.609042 5.157554 4.584033 5.183532 5.962682 44 H 11.674854 6.869653 4.781095 5.187072 7.117644 45 H 4.580243 6.830294 5.823520 6.883890 6.740704 46 H 4.594499 5.573293 4.848556 6.208152 3.670076 47 H 2.673973 8.947043 7.717883 9.026271 8.210330 48 H 2.673205 8.047955 7.029223 8.541821 5.967194 36 37 38 39 40 36 H 0.000000 37 H 1.771190 0.000000 38 H 3.965759 4.803562 0.000000 39 H 3.111336 4.643976 2.384249 0.000000 40 H 4.952982 6.188239 5.998513 4.953036 0.000000 41 H 4.476838 6.243356 4.721030 2.499918 4.300025 42 H 6.159749 6.977734 4.551389 5.272177 4.178654 43 H 6.856400 5.697199 6.559466 8.254880 9.365401 44 H 7.138054 8.291374 3.750179 4.560889 6.648257 45 H 8.033107 6.816563 7.358958 9.208003 11.166258 46 H 5.408521 4.676688 4.701098 6.084394 9.578256 47 H 9.742968 8.544403 8.813096 10.688420 13.295054 48 H 7.738893 6.973866 6.767963 8.166557 12.011961 41 42 43 44 45 41 H 0.000000 42 H 6.038178 0.000000 43 H 10.422821 7.515963 0.000000 44 H 5.469256 4.164991 9.284465 0.000000 45 H 11.574288 9.169569 2.216440 10.161432 0.000000 46 H 8.517899 8.383908 4.798877 8.125423 4.297400 47 H 13.150373 11.227331 4.671249 11.552494 2.454983 48 H 10.574105 10.614727 6.335939 9.822531 4.959104 46 47 48 46 H 0.000000 47 H 4.958251 0.000000 48 H 2.479668 4.305147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935932 0.0606040 0.0594383 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2046243576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= 0.000001 0.000000 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2465 763. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1351 250. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829683 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000337 -0.000004445 -0.000002111 2 9 -0.000000342 -0.000003115 -0.000002274 3 9 0.000000429 0.000002140 -0.000002855 4 8 0.000000208 0.000001697 0.000000609 5 7 -0.000000584 -0.000001981 0.000003003 6 7 0.000000222 -0.000000258 -0.000001426 7 7 0.000000298 0.000000642 0.000004786 8 7 -0.000000347 -0.000002023 0.000004922 9 7 0.000000296 0.000003496 0.000003063 10 6 0.000000203 -0.000000038 -0.000000370 11 6 -0.000000215 -0.000000444 -0.000002646 12 6 -0.000000471 -0.000001968 0.000001295 13 6 -0.000000023 0.000000554 -0.000001142 14 6 0.000000312 0.000001452 -0.000004069 15 6 -0.000000237 -0.000001290 -0.000001640 16 6 -0.000000163 -0.000001053 -0.000002056 17 6 0.000000388 0.000002771 -0.000000752 18 6 -0.000000326 -0.000001780 -0.000000691 19 6 0.000000167 -0.000000501 -0.000002574 20 6 0.000000432 0.000003316 -0.000001356 21 6 -0.000000169 -0.000002238 0.000003795 22 6 -0.000000529 -0.000003756 -0.000000997 23 6 0.000000197 0.000001629 -0.000002333 24 6 0.000000036 -0.000000588 0.000000029 25 6 -0.000000570 0.000000179 0.000005555 26 6 -0.000000075 -0.000001856 0.000000556 27 6 0.000000174 0.000001748 0.000000244 28 6 -0.000000158 -0.000000853 0.000001263 29 6 0.000000331 0.000002809 0.000001123 30 6 0.000000192 0.000001592 0.000001730 31 6 0.000000152 0.000002177 0.000002273 32 1 -0.000000094 -0.000001793 -0.000003443 33 1 -0.000000265 -0.000002035 0.000002049 34 1 -0.000000430 -0.000003482 0.000000425 35 1 0.000000485 0.000002909 -0.000003161 36 1 0.000000465 0.000002224 -0.000004453 37 1 0.000000337 0.000001123 -0.000005555 38 1 0.000000147 0.000002108 0.000002200 39 1 0.000000526 0.000004065 -0.000000091 40 1 -0.000000140 -0.000001836 -0.000003351 41 1 0.000000650 0.000005006 -0.000001213 42 1 -0.000000528 -0.000004126 0.000002521 43 1 -0.000000630 -0.000005232 -0.000000988 44 1 -0.000000036 0.000001317 0.000006871 45 1 -0.000000484 -0.000003691 0.000000291 46 1 0.000000330 0.000002740 0.000000008 47 1 -0.000000337 -0.000001893 0.000001611 48 1 0.000000512 0.000004578 0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006871 RMS 0.000002141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000569 RMS 0.000000082 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 21 26 DE= -9.96D-11 DEPred=-8.96D-12 R= 1.11D+01 Trust test= 1.11D+01 RLast= 4.24D-05 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 1 0 0 0 Eigenvalues --- 0.00125 0.00243 0.00275 0.00471 0.00532 Eigenvalues --- 0.00681 0.00981 0.01328 0.01483 0.01529 Eigenvalues --- 0.01562 0.01806 0.01890 0.02030 0.02042 Eigenvalues --- 0.02114 0.02121 0.02135 0.02148 0.02171 Eigenvalues --- 0.02174 0.02196 0.02208 0.02213 0.02231 Eigenvalues --- 0.02239 0.02257 0.02264 0.02273 0.02462 Eigenvalues --- 0.02485 0.02559 0.02878 0.03664 0.03910 Eigenvalues --- 0.04791 0.04966 0.05184 0.05458 0.05625 Eigenvalues --- 0.05669 0.05819 0.05903 0.06046 0.07051 Eigenvalues --- 0.07974 0.08146 0.08356 0.09282 0.12453 Eigenvalues --- 0.14752 0.14985 0.15846 0.15997 0.15999 Eigenvalues --- 0.16003 0.16004 0.16007 0.16013 0.16026 Eigenvalues --- 0.16036 0.16078 0.16136 0.16580 0.17256 Eigenvalues --- 0.17932 0.19269 0.19298 0.20026 0.21960 Eigenvalues --- 0.22490 0.22748 0.23303 0.23763 0.23831 Eigenvalues --- 0.23974 0.24244 0.24719 0.24887 0.24976 Eigenvalues --- 0.25028 0.25307 0.25855 0.26096 0.27025 Eigenvalues --- 0.27855 0.28487 0.29964 0.30415 0.31017 Eigenvalues --- 0.32395 0.32912 0.33596 0.34012 0.34399 Eigenvalues --- 0.34431 0.34525 0.34625 0.34915 0.35328 Eigenvalues --- 0.35365 0.35381 0.35456 0.35551 0.35641 Eigenvalues --- 0.35695 0.35873 0.35926 0.36255 0.36601 Eigenvalues --- 0.37162 0.40776 0.41508 0.42057 0.42317 Eigenvalues --- 0.43189 0.43450 0.45145 0.45216 0.46073 Eigenvalues --- 0.46460 0.46715 0.47059 0.47263 0.47547 Eigenvalues --- 0.48021 0.48481 0.49369 0.50710 0.50831 Eigenvalues --- 0.52343 0.53116 0.54270 0.55249 0.58577 Eigenvalues --- 0.62242 0.62767 1.22104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.02572208D-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= 1.25398734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31859 0.00000 0.00000 0.00000 0.00000 3.31859 R2 3.23271 -0.00000 0.00000 -0.00000 -0.00000 3.23271 R3 2.56507 -0.00000 0.00000 0.00000 0.00000 2.56507 R4 2.53950 -0.00000 0.00000 -0.00000 -0.00000 2.53950 R5 2.66795 -0.00000 0.00000 -0.00000 -0.00000 2.66795 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84054 R7 2.57197 0.00000 0.00000 0.00000 0.00000 2.57197 R8 2.73760 0.00000 0.00000 0.00000 0.00000 2.73760 R9 2.54333 -0.00000 0.00000 -0.00000 -0.00000 2.54333 R10 2.45865 0.00000 0.00000 0.00000 0.00000 2.45865 R11 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R12 2.50952 0.00000 0.00000 0.00000 0.00000 2.50952 R13 2.50398 -0.00000 0.00000 -0.00000 -0.00000 2.50398 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.20982 -0.00000 0.00000 -0.00000 -0.00000 2.20982 R16 2.94485 -0.00000 0.00000 -0.00000 -0.00000 2.94485 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89036 0.00000 0.00000 0.00000 0.00000 2.89036 R19 2.88154 0.00000 0.00000 0.00000 0.00000 2.88155 R20 2.83713 0.00000 0.00000 0.00000 0.00000 2.83713 R21 2.07109 -0.00000 0.00000 -0.00000 -0.00000 2.07108 R22 2.06696 0.00000 0.00000 0.00000 0.00000 2.06696 R23 2.06116 -0.00000 0.00000 -0.00000 -0.00000 2.06116 R24 2.63627 0.00000 0.00000 0.00000 0.00000 2.63627 R25 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R29 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R30 2.62877 0.00000 0.00000 -0.00000 -0.00000 2.62877 R31 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R32 2.60156 0.00000 0.00000 0.00000 0.00000 2.60156 R33 2.76644 0.00000 0.00000 0.00000 0.00000 2.76644 R34 2.62182 -0.00000 0.00000 -0.00000 -0.00000 2.62182 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62035 -0.00000 0.00000 0.00000 0.00000 2.62035 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R39 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R40 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R41 2.65308 0.00000 0.00000 0.00000 0.00000 2.65308 R42 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R43 2.61429 -0.00000 0.00000 -0.00000 -0.00000 2.61429 R44 2.05144 -0.00000 0.00000 0.00000 0.00000 2.05144 R45 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R46 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R47 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R48 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R49 2.65236 0.00000 0.00000 0.00000 0.00000 2.65236 R50 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R51 2.69013 -0.00000 0.00000 -0.00000 -0.00000 2.69013 A1 1.55765 0.00000 0.00000 0.00000 0.00000 1.55765 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A4 1.91197 -0.00000 0.00000 -0.00000 -0.00000 1.91197 A5 2.26758 -0.00000 0.00000 0.00000 0.00000 2.26758 A6 1.95112 -0.00000 0.00000 -0.00000 -0.00000 1.95112 A7 1.78003 0.00000 0.00000 0.00000 0.00000 1.78003 A8 1.78526 0.00000 0.00000 0.00000 0.00000 1.78526 A9 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.91490 0.00000 0.00000 -0.00000 -0.00000 1.91490 A14 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A15 1.93796 0.00000 0.00000 0.00000 0.00000 1.93796 A16 1.95765 -0.00000 0.00000 -0.00000 -0.00000 1.95765 A17 1.84964 -0.00000 0.00000 -0.00000 -0.00000 1.84964 A18 1.92964 -0.00000 0.00000 0.00000 0.00000 1.92964 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.87868 -0.00000 0.00000 -0.00000 -0.00000 1.87868 A21 1.93267 0.00000 0.00000 0.00000 0.00000 1.93268 A22 1.90006 -0.00000 0.00000 -0.00000 -0.00000 1.90006 A23 1.87587 -0.00000 0.00000 -0.00000 -0.00000 1.87587 A24 1.89739 -0.00000 0.00000 0.00000 0.00000 1.89739 A25 1.95714 -0.00000 0.00000 -0.00000 -0.00000 1.95714 A26 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A27 2.14070 0.00000 0.00000 0.00000 0.00000 2.14070 A28 2.11282 -0.00000 0.00000 -0.00000 -0.00000 2.11282 A29 2.02962 -0.00000 0.00000 -0.00000 -0.00000 2.02962 A30 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92582 A31 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A32 1.92728 -0.00000 0.00000 0.00000 0.00000 1.92728 A33 1.89501 0.00000 0.00000 -0.00000 -0.00000 1.89501 A34 1.89198 0.00000 0.00000 -0.00000 -0.00000 1.89198 A35 1.89017 0.00000 0.00000 0.00000 0.00000 1.89017 A36 1.98684 -0.00000 0.00000 -0.00000 -0.00000 1.98684 A37 2.11148 -0.00000 0.00000 -0.00000 -0.00000 2.11148 A38 2.18486 0.00000 0.00000 0.00000 0.00000 2.18486 A39 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A40 2.04519 -0.00000 0.00000 -0.00000 -0.00000 2.04519 A41 2.16047 0.00000 0.00000 0.00000 0.00000 2.16047 A42 2.13352 -0.00000 0.00000 0.00000 0.00000 2.13352 A43 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 A44 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A45 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A46 2.08166 -0.00000 0.00000 -0.00000 -0.00000 2.08166 A47 2.20045 -0.00000 0.00000 0.00000 0.00000 2.20045 A48 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A49 2.11296 0.00000 0.00000 0.00000 0.00000 2.11296 A50 2.12472 -0.00000 0.00000 -0.00000 -0.00000 2.12472 A51 2.06647 -0.00000 0.00000 0.00000 0.00000 2.06647 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09446 0.00000 0.00000 -0.00000 -0.00000 2.09446 A54 1.93150 0.00000 0.00000 0.00000 0.00000 1.93150 A55 2.13627 -0.00000 0.00000 -0.00000 -0.00000 2.13627 A56 2.21537 -0.00000 0.00000 0.00000 0.00000 2.21537 A57 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A58 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A59 2.25075 -0.00000 0.00000 -0.00000 -0.00000 2.25075 A60 2.06820 -0.00000 0.00000 0.00000 0.00000 2.06820 A61 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A62 2.13078 -0.00000 0.00000 -0.00000 -0.00000 2.13078 A63 2.12154 0.00000 0.00000 0.00000 0.00000 2.12154 A64 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.01577 -0.00000 0.00000 -0.00000 -0.00000 2.01577 A67 2.11539 0.00000 0.00000 0.00000 0.00000 2.11539 A68 2.15200 0.00000 0.00000 0.00000 0.00000 2.15200 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09742 -0.00000 0.00000 -0.00000 -0.00000 2.09742 A71 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A72 2.11104 -0.00000 0.00000 -0.00000 -0.00000 2.11104 A73 2.07308 0.00000 0.00000 -0.00000 -0.00000 2.07308 A74 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A75 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A76 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A77 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A78 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A79 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A80 2.08941 0.00000 0.00000 0.00000 0.00000 2.08941 A81 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A82 2.09705 0.00000 0.00000 0.00000 0.00000 2.09705 A83 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A84 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14192 A85 3.14215 -0.00000 0.00000 -0.00001 -0.00001 3.14214 D1 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D2 -3.12887 0.00000 0.00000 0.00000 0.00000 -3.12887 D3 -0.00651 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D4 -3.13664 -0.00000 0.00000 -0.00000 -0.00000 -3.13664 D5 -2.87721 0.00000 0.00000 0.00000 0.00000 -2.87721 D6 -0.80213 -0.00000 0.00000 -0.00000 -0.00000 -0.80213 D7 1.32126 0.00000 0.00000 0.00000 0.00000 1.32126 D8 3.00397 -0.00000 0.00000 -0.00000 -0.00000 3.00397 D9 0.01616 -0.00000 0.00000 -0.00001 -0.00001 0.01615 D10 -1.03721 -0.00000 0.00000 -0.00000 -0.00000 -1.03722 D11 1.04781 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0.00000 0.00000 0.00079 D121 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D122 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D123 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D124 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.343761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759281 -1.459897 2.590186 2 9 0 -3.560349 -1.039139 1.722541 3 9 0 -6.949749 -0.992266 -1.515094 4 8 0 -0.808383 0.394017 -1.199188 5 7 0 -2.252342 1.997069 0.863497 6 7 0 1.599773 -1.024739 0.196916 7 7 0 -2.028293 2.789274 -0.220300 8 7 0 -3.933394 3.411154 0.844840 9 7 0 8.791488 0.594500 -1.732700 10 6 0 -1.523176 -0.147213 -0.108601 11 6 0 -0.842851 -1.502974 0.248503 12 6 0 -1.423921 0.829573 1.085614 13 6 0 -2.986162 -0.387314 -0.484684 14 6 0 -0.759376 -2.411975 -0.972935 15 6 0 0.516129 -1.311742 0.857300 16 6 0 -3.939136 -0.820218 0.437603 17 6 0 -3.440631 -0.167964 -1.786932 18 6 0 2.688557 -0.896586 1.031523 19 6 0 -5.272235 -1.030556 0.126412 20 6 0 -4.767865 -0.366646 -2.153113 21 6 0 -3.394320 2.373517 1.468106 22 6 0 2.415717 -1.096020 2.366081 23 6 0 -5.662158 -0.795907 -1.184237 24 6 0 3.996684 -0.576525 0.457515 25 6 0 -3.065676 3.617170 -0.175992 26 6 0 5.137797 -0.432937 1.263598 27 6 0 4.128394 -0.406770 -0.929898 28 6 0 6.368766 -0.132333 0.708433 29 6 0 5.355110 -0.106109 -1.497316 30 6 0 6.488551 0.033668 -0.681364 31 6 0 7.752926 0.341845 -1.258339 32 1 0 -1.482698 -1.971550 1.004932 33 1 0 -0.383321 1.149315 1.191878 34 1 0 -1.748647 0.370447 2.020187 35 1 0 -0.117403 -1.966336 -1.734141 36 1 0 -1.750827 -2.572551 -1.404084 37 1 0 -0.343857 -3.383663 -0.697228 38 1 0 -1.065022 1.331067 -1.267671 39 1 0 -2.719158 0.163025 -2.526299 40 1 0 -5.976120 -1.362171 0.879363 41 1 0 -5.108992 -0.194202 -3.167135 42 1 0 -3.776588 1.873300 2.347375 43 1 0 3.089513 -1.059504 3.210245 44 1 0 -3.187658 4.401883 -0.909400 45 1 0 5.064936 -0.557283 2.339563 46 1 0 3.248825 -0.515173 -1.554999 47 1 0 7.243359 -0.024104 1.340998 48 1 0 5.446098 0.022359 -2.570777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425952 0.000000 3 F 8.746494 4.687485 0.000000 4 O 4.500436 4.261895 6.303805 0.000000 5 N 4.899178 3.415757 6.054705 2.984872 0.000000 6 N 2.573622 5.380947 8.719310 3.124290 4.941097 7 N 5.807312 4.558352 6.340132 2.860710 1.361030 8 N 6.985312 4.551333 5.835906 4.800714 2.196798 9 N 9.350093 12.929630 15.822507 9.616774 11.431256 10 C 3.770439 2.880744 5.669218 1.411821 2.464671 11 C 2.837634 3.126136 6.376935 2.386539 3.822981 12 C 3.503111 2.908966 6.373191 2.406016 1.448676 13 C 4.963225 2.372004 4.139775 2.421511 2.835730 14 C 3.988560 4.122586 6.374185 2.815525 5.004108 15 C 1.756123 4.176197 7.840259 2.982128 4.314244 16 C 5.207488 1.357377 3.592551 3.735648 3.311157 17 C 6.202219 3.617965 3.614869 2.754995 3.622729 18 C 2.543395 6.288613 9.969522 4.343997 5.728346 19 C 6.529450 2.340568 2.347352 4.869559 4.339304 20 C 7.365014 4.114734 2.357772 4.143196 4.584205 21 C 5.762510 3.426152 5.733154 4.209506 1.345875 22 C 1.710675 6.010885 10.138355 5.032512 5.797908 23 C 7.478103 3.595291 1.343844 4.997526 4.860120 24 C 3.976104 7.676134 11.130518 5.174484 6.770416 25 C 6.932435 5.052755 6.174636 4.065835 2.089683 26 C 4.688911 8.731314 12.415424 6.488931 7.789684 27 C 4.985077 8.157946 11.109029 5.008547 7.050425 28 C 6.063806 10.021878 13.530204 7.444967 8.881548 29 C 6.297783 9.524885 12.336740 6.190933 8.238333 30 C 6.764489 10.387977 13.503169 7.324155 9.090916 31 C 8.183428 11.780617 14.765312 8.561673 10.360856 32 H 2.793080 2.387673 6.099031 3.302839 4.045033 33 H 3.173136 3.894154 7.418359 2.543295 2.078404 34 H 3.156701 2.314690 6.434802 3.353957 2.058529 35 H 4.441268 4.966107 6.904908 2.516921 5.197525 36 H 4.846941 3.924475 5.434925 3.119408 5.125901 37 H 3.965461 4.658100 7.072870 3.839090 5.918653 38 H 5.099081 4.559155 6.331596 0.973969 2.528866 39 H 6.396236 4.495046 4.500571 2.337871 3.882312 40 H 6.949971 2.579002 2.611170 5.840383 5.015104 41 H 8.317774 5.198187 2.598948 4.765927 5.404453 42 H 5.634117 2.986550 5.761865 4.855577 2.130854 43 H 2.444334 6.814274 11.095952 6.062129 6.586750 44 H 7.885804 6.055636 6.604320 4.669895 3.130673 45 H 4.406381 8.660741 12.625382 6.922688 7.889616 46 H 4.926752 7.575067 10.209805 4.173028 6.513318 47 H 6.757606 10.857991 14.509960 8.453279 9.720159 48 H 7.127333 10.033714 12.482025 6.413885 8.657926 6 7 8 9 10 6 N 0.000000 7 N 5.280495 0.000000 8 N 7.121298 2.269508 0.000000 9 N 7.620112 11.143251 13.285325 0.000000 10 C 3.258252 2.981707 4.402292 10.468053 0.000000 11 C 2.489535 4.477549 5.835729 10.057089 1.558350 12 C 3.656635 2.431276 3.608322 10.599657 1.545999 13 C 4.679924 3.328382 4.134397 11.884214 1.529514 14 C 2.976334 5.406441 6.876593 10.041669 2.541576 15 C 1.301062 4.945062 6.488772 8.878255 2.539264 16 C 5.547907 4.136737 4.250927 12.991552 2.566736 17 C 5.484104 3.632394 4.469801 12.255979 2.548305 18 C 1.377839 6.115660 7.902007 6.863674 4.427204 19 C 6.872373 5.023393 4.694403 14.278845 3.858882 20 C 6.819277 4.604438 4.894470 13.599874 3.841378 21 C 6.172927 2.211243 1.325049 12.724149 3.513013 22 C 2.318646 6.444696 7.933474 7.765843 4.747543 23 C 7.395647 5.194966 4.980475 14.530723 4.325386 24 C 2.452343 6.934579 8.884691 5.399860 5.565398 25 C 6.591873 1.327982 1.355535 12.334999 4.068713 26 C 3.742413 7.996090 9.860979 4.835585 6.806845 27 C 2.836463 6.973021 9.094980 4.836473 5.716830 28 C 4.878661 8.939180 10.895385 3.515252 7.934136 29 C 4.221002 8.032974 10.204565 3.514960 7.017196 30 C 5.078558 8.963403 11.061359 2.592943 8.034211 31 C 6.468896 10.136059 12.264343 1.169386 9.359869 32 H 3.324300 4.946141 5.916506 10.937922 2.137709 33 H 3.106303 2.718391 4.223668 9.645625 2.161365 34 H 4.059898 3.308883 3.924342 11.190567 2.202396 35 H 2.750324 5.344066 7.080277 9.269639 2.815632 36 H 4.023114 5.497954 6.754701 11.012656 2.759052 37 H 3.184606 6.416380 7.837875 10.017609 3.494550 38 H 3.846553 2.037461 4.125169 9.894926 1.933561 39 H 5.242123 3.562599 4.836247 11.546035 2.715121 40 H 7.614050 5.833446 5.192163 15.123944 4.720266 41 H 7.550773 5.203429 5.520559 13.996535 4.713270 42 H 6.475211 3.238595 2.155735 13.275499 3.897712 43 H 3.361649 7.264549 8.654660 7.725344 5.755338 44 H 7.320633 2.102259 2.148260 12.596584 4.909792 45 H 4.100830 8.250227 9.947494 5.638894 7.040234 46 H 2.459316 6.367792 8.529920 5.655446 4.999945 47 H 5.844678 9.814087 11.703290 3.496712 8.886430 48 H 4.852911 8.309457 10.541595 3.495905 7.393365 11 12 13 14 15 11 C 0.000000 12 C 2.545422 0.000000 13 C 2.525082 2.527300 0.000000 14 C 1.524848 3.897034 3.048970 0.000000 15 C 1.501343 2.898474 3.862840 2.487405 0.000000 16 C 3.176302 3.077017 1.395055 3.825465 4.501903 17 C 3.560015 3.648797 1.396605 3.589889 4.894501 18 C 3.667652 4.460384 5.895818 4.266438 2.218592 19 C 4.456179 4.380602 2.452209 4.845904 5.841098 20 C 4.739697 4.806480 2.441014 4.652330 6.154379 21 C 4.798396 2.532298 3.406195 5.983522 5.407941 22 C 3.907431 4.482224 6.148937 4.791866 2.435445 23 C 5.077244 5.075141 2.795939 5.166584 6.527265 24 C 4.931844 5.635120 7.048665 5.294824 3.579753 25 C 5.597948 3.472420 4.017151 6.504208 6.179902 26 C 6.159834 6.684441 8.310071 6.610244 4.721990 27 C 5.225282 6.034818 7.128499 5.283275 4.130558 28 C 7.355108 7.860884 9.434152 7.670344 5.972146 29 C 6.588918 7.314526 8.407219 6.555832 5.514844 30 C 7.548204 8.146342 9.486100 7.654974 6.312483 31 C 8.919715 9.484014 10.791582 8.951216 7.718906 32 H 1.095971 2.802901 2.643702 2.151541 2.110084 33 H 2.852325 1.093789 3.456424 4.184569 2.641543 34 H 2.732954 1.090720 2.894827 4.204677 3.051438 35 H 2.161448 4.180324 3.504887 1.090943 2.746893 36 H 2.167824 4.228465 2.673314 1.093001 3.441306 37 H 2.163421 4.700683 4.000632 1.092176 2.729284 38 H 3.221790 2.432746 2.693823 3.767048 3.741655 39 H 3.741070 3.894591 2.131281 3.589472 4.908234 40 H 5.173805 5.056560 3.427947 5.634494 6.492483 41 H 5.619558 5.719593 3.426259 5.352774 7.006209 42 H 4.940780 2.866435 3.708868 6.204161 5.549075 43 H 4.942881 5.334206 7.142700 5.843126 3.496037 44 H 6.458034 4.455586 4.812213 7.233896 7.034542 45 H 6.337887 6.752853 8.533782 6.952348 4.843342 46 H 4.579321 5.533148 6.327478 4.472396 3.731130 47 H 8.292611 8.712963 10.397506 8.666025 6.866411 48 H 7.058743 7.824189 8.696127 6.854705 6.151107 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.654689 6.785390 0.000000 19 C 1.385004 2.785628 8.013201 0.000000 20 C 2.757595 1.391083 8.125329 2.427221 0.000000 21 C 3.399809 4.129956 6.919939 4.112714 4.744296 22 C 6.646747 7.239172 1.376685 8.007810 8.518154 23 C 2.366381 2.385945 8.640264 1.387407 1.386632 24 C 7.939585 7.779339 1.463939 9.285937 9.147499 25 C 4.563972 4.130733 7.412373 5.153805 4.762063 26 C 9.122662 9.108533 2.503519 10.489000 10.478571 27 C 8.193048 7.621134 2.481979 9.480334 8.980049 28 C 10.334378 10.121877 3.772587 11.690102 11.500778 29 C 9.520340 8.800726 3.759041 10.790346 10.147540 30 C 10.522256 9.992577 4.270751 11.836434 11.359278 31 C 11.871433 11.217622 5.694297 13.170264 12.572700 32 H 2.771554 3.857580 4.307624 4.002232 4.831281 33 H 4.134224 4.467178 3.694300 5.457888 5.719382 34 H 2.953049 4.200815 4.719280 4.238499 5.203405 35 H 4.542654 3.778991 4.082483 5.559644 4.935721 36 H 3.354277 2.963789 5.333777 4.137691 3.811768 37 H 4.559070 4.595452 4.285985 5.523080 5.549219 38 H 3.974483 2.856614 4.933364 5.022089 4.168607 39 H 3.352585 1.084777 6.559287 3.870364 2.148725 40 H 2.153641 3.868328 8.678511 1.082755 3.412750 41 H 3.841171 2.165428 8.883909 3.401998 1.083672 42 H 3.305857 4.622998 7.155546 3.949939 5.123903 43 H 7.559544 8.270997 2.221292 8.912334 9.538556 44 H 5.445133 4.660210 8.146831 5.910141 5.175205 45 H 9.206514 9.461723 2.733729 10.582020 10.812237 46 H 7.465272 6.702474 2.673849 8.700645 8.040342 47 H 11.247138 11.133386 4.647927 12.614606 12.513818 48 H 9.891556 8.923261 4.628720 11.102528 10.229897 21 22 23 24 25 21 C 0.000000 22 C 6.826461 0.000000 23 C 4.714155 8.828753 0.000000 24 C 8.021906 2.532183 9.799831 0.000000 25 C 2.087519 7.663026 5.218575 8.238042 0.000000 26 C 8.984154 3.010792 11.079832 1.404467 9.261359 27 C 8.370880 3.777805 9.801583 1.403952 8.277385 28 C 10.108127 4.393528 12.196953 2.426323 10.190666 29 C 9.565291 4.954371 11.043280 2.426516 9.301524 30 C 10.381053 5.210671 12.189372 2.806918 10.216660 31 C 11.654282 6.609817 13.463449 4.230475 11.355236 32 H 4.769531 4.221010 4.862353 5.680615 5.927410 33 H 3.262068 3.775565 6.107039 4.764688 3.893123 34 H 2.650532 4.428554 5.190788 6.028890 4.135091 35 H 6.310855 4.897547 5.693558 4.864220 6.503513 36 H 5.950977 5.809852 4.301546 6.362669 6.445904 37 H 6.865793 4.715127 5.934474 5.296579 7.529385 38 H 3.741230 5.586631 5.066027 5.677679 3.228103 39 H 4.614909 7.203299 3.373712 7.385974 4.192271 40 H 4.579048 8.526670 2.162792 10.012593 5.863301 41 H 5.569447 9.383550 2.144744 9.808037 5.258197 42 H 1.081415 6.867449 4.811686 8.366419 3.148628 43 H 7.540607 1.080716 9.796565 2.938324 8.439445 44 H 3.132014 8.506088 5.763307 8.846908 1.080991 45 H 8.994889 2.703572 11.293567 2.164172 9.479500 46 H 7.849526 4.050471 8.923109 2.147852 7.671430 47 H 10.905272 5.050340 13.172883 3.409782 11.037950 48 H 9.999675 5.899707 11.224321 3.410281 9.545049 26 27 28 29 30 26 C 0.000000 27 C 2.414747 0.000000 28 C 1.383422 2.789034 0.000000 29 C 2.788671 1.384627 2.427656 0.000000 30 C 2.413532 2.413731 1.404792 1.403568 0.000000 31 C 3.714748 3.715579 2.451313 2.450978 1.423558 32 H 6.801853 6.138116 8.069456 7.516431 8.390787 33 H 5.743815 5.222921 6.889631 6.460452 7.209461 34 H 6.974307 6.621682 8.238075 7.941240 8.675438 35 H 6.241384 4.594110 7.169388 5.784888 6.981904 36 H 7.690749 6.283367 8.737574 7.522392 8.671912 37 H 6.526879 5.377458 7.589884 6.622743 7.639385 38 H 6.927770 5.486870 7.829925 6.583032 7.686577 39 H 8.743583 7.054228 9.650963 8.144019 9.391615 40 H 11.159313 10.309580 12.407173 11.645732 12.639315 41 H 11.166248 9.506825 12.114570 10.596863 11.863136 42 H 9.271438 8.855957 10.470764 10.103842 10.859585 43 H 2.894389 4.318115 4.227554 5.310652 5.281392 44 H 9.869682 8.754895 10.700549 9.677114 10.618962 45 H 1.085575 3.404283 2.130996 3.874197 3.391446 46 H 3.394034 1.084502 3.873464 2.146416 3.400043 47 H 2.146282 3.873811 1.084788 3.410020 2.159403 48 H 3.873600 2.147784 3.410053 1.084943 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.786263 0.000000 33 H 8.535460 3.314117 0.000000 34 H 10.051340 2.566402 1.776751 0.000000 35 H 8.215605 3.060487 4.282473 4.713437 0.000000 36 H 9.941644 2.497289 4.739343 4.515183 1.773277 37 H 8.930406 2.487644 4.911025 4.842636 1.770674 38 H 8.873267 4.030689 2.558736 3.492870 3.462433 39 H 10.550083 4.307532 4.500416 4.653542 3.454102 40 H 13.998577 4.536293 6.138781 4.709032 6.443601 41 H 13.013831 5.806472 6.567953 6.206373 5.487249 42 H 12.176873 4.674072 3.656992 2.545224 6.692624 43 H 6.609042 5.157553 4.584022 5.183511 5.962684 44 H 11.674848 6.869658 4.781096 5.187072 7.117646 45 H 4.580243 6.830294 5.823501 6.883865 6.740707 46 H 4.594499 5.573292 4.848539 6.208139 3.670075 47 H 2.673973 8.947042 7.717862 9.026247 8.210332 48 H 2.673205 8.047955 7.029205 8.541806 5.967194 36 37 38 39 40 36 H 0.000000 37 H 1.771190 0.000000 38 H 3.965749 4.803557 0.000000 39 H 3.111335 4.643980 2.384247 0.000000 40 H 4.953004 6.188252 5.998514 4.953036 0.000000 41 H 4.476847 6.243365 4.721028 2.499918 4.300025 42 H 6.159768 6.977744 4.551391 5.272181 4.178669 43 H 6.856401 5.697200 6.559475 8.254888 9.365379 44 H 7.138062 8.291378 3.750181 4.560896 6.648272 45 H 8.033109 6.816566 7.358967 9.208017 11.166242 46 H 5.408521 4.676683 4.701110 6.084422 9.578263 47 H 9.742969 8.544405 8.813106 10.688440 13.295043 48 H 7.738892 6.973861 6.767975 8.166588 12.011971 41 42 43 44 45 41 H 0.000000 42 H 6.038186 0.000000 43 H 10.422822 7.515931 0.000000 44 H 5.469268 4.164991 9.284455 0.000000 45 H 11.574298 9.169533 2.216440 10.161418 0.000000 46 H 8.517929 8.383898 4.798877 8.125427 4.297400 47 H 13.150391 11.227296 4.671250 11.552480 2.454983 48 H 10.574141 10.614713 6.335939 9.822533 4.959104 46 47 48 46 H 0.000000 47 H 4.958251 0.000000 48 H 2.479668 4.305147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935935 0.0606040 0.0594383 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2042213300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= -0.000001 -0.000000 0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1351 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2396 719. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829683 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000542 -0.000004193 -0.000002179 2 9 -0.000000265 -0.000003123 -0.000002320 3 9 0.000000412 0.000002132 -0.000002874 4 8 0.000000174 0.000002208 0.000000799 5 7 0.000000068 -0.000001382 0.000003147 6 7 0.000000030 -0.000000269 -0.000001281 7 7 -0.000000167 -0.000000257 0.000004094 8 7 -0.000000294 -0.000001437 0.000005343 9 7 0.000000378 0.000003187 0.000002898 10 6 0.000000014 0.000000058 -0.000000323 11 6 -0.000000002 -0.000000508 -0.000002482 12 6 -0.000000365 -0.000001732 0.000001333 13 6 0.000000042 0.000000665 -0.000001090 14 6 0.000000326 0.000001538 -0.000004055 15 6 -0.000000043 -0.000001680 -0.000001711 16 6 -0.000000137 -0.000000953 -0.000001929 17 6 0.000000381 0.000002798 -0.000000775 18 6 -0.000000289 -0.000001504 -0.000000777 19 6 0.000000177 -0.000000524 -0.000002518 20 6 0.000000414 0.000003319 -0.000001412 21 6 -0.000000796 -0.000003065 0.000003108 22 6 -0.000000368 -0.000004035 -0.000001115 23 6 0.000000187 0.000001658 -0.000002460 24 6 -0.000000011 -0.000000549 0.000000057 25 6 -0.000000177 0.000000099 0.000005824 26 6 -0.000000176 -0.000001856 0.000000564 27 6 0.000000207 0.000001785 0.000000227 28 6 -0.000000118 -0.000000899 0.000001257 29 6 0.000000366 0.000002737 0.000001188 30 6 0.000000202 0.000001337 0.000001407 31 6 -0.000000033 0.000002790 0.000002650 32 1 -0.000000078 -0.000001810 -0.000003415 33 1 -0.000000353 -0.000002084 0.000001990 34 1 -0.000000421 -0.000003554 0.000000488 35 1 0.000000445 0.000002871 -0.000003095 36 1 0.000000404 0.000002250 -0.000004474 37 1 0.000000293 0.000001149 -0.000005527 38 1 0.000000280 0.000002013 0.000002204 39 1 0.000000483 0.000004035 -0.000000082 40 1 -0.000000143 -0.000001842 -0.000003330 41 1 0.000000658 0.000004999 -0.000001189 42 1 -0.000000604 -0.000004178 0.000002548 43 1 -0.000000590 -0.000005263 -0.000000956 44 1 -0.000000040 0.000001326 0.000006929 45 1 -0.000000471 -0.000003682 0.000000285 46 1 0.000000348 0.000002759 0.000000017 47 1 -0.000000304 -0.000001898 0.000001647 48 1 0.000000496 0.000004566 0.000001363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006929 RMS 0.000002141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000659 RMS 0.000000087 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 21 27 DE= 1.59D-10 DEPred=-1.34D-11 R=-1.18D+01 Trust test=-1.18D+01 RLast= 4.73D-05 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 1 0 0 0 Eigenvalues --- 0.00126 0.00243 0.00271 0.00480 0.00523 Eigenvalues --- 0.00709 0.00982 0.01323 0.01485 0.01522 Eigenvalues --- 0.01566 0.01806 0.01890 0.02030 0.02042 Eigenvalues --- 0.02113 0.02120 0.02134 0.02149 0.02171 Eigenvalues --- 0.02174 0.02196 0.02208 0.02213 0.02231 Eigenvalues --- 0.02239 0.02257 0.02264 0.02273 0.02460 Eigenvalues --- 0.02477 0.02572 0.02876 0.03659 0.03906 Eigenvalues --- 0.04795 0.04965 0.05170 0.05458 0.05627 Eigenvalues --- 0.05670 0.05873 0.05914 0.06059 0.07057 Eigenvalues --- 0.08040 0.08152 0.08403 0.09305 0.12499 Eigenvalues --- 0.14740 0.14988 0.15844 0.15997 0.15999 Eigenvalues --- 0.16003 0.16004 0.16007 0.16012 0.16027 Eigenvalues --- 0.16036 0.16082 0.16151 0.16584 0.17230 Eigenvalues --- 0.18037 0.19304 0.19461 0.20102 0.21949 Eigenvalues --- 0.22498 0.22750 0.23283 0.23810 0.23902 Eigenvalues --- 0.24072 0.24278 0.24702 0.24885 0.24970 Eigenvalues --- 0.25028 0.25306 0.25873 0.26109 0.27052 Eigenvalues --- 0.27873 0.28402 0.29977 0.30464 0.31120 Eigenvalues --- 0.32336 0.32874 0.33608 0.34041 0.34397 Eigenvalues --- 0.34436 0.34523 0.34618 0.34894 0.35326 Eigenvalues --- 0.35363 0.35383 0.35456 0.35552 0.35638 Eigenvalues --- 0.35690 0.35856 0.35927 0.36222 0.36684 Eigenvalues --- 0.37133 0.41263 0.41535 0.42082 0.42324 Eigenvalues --- 0.43272 0.43464 0.45179 0.45244 0.45993 Eigenvalues --- 0.46390 0.46713 0.47068 0.47200 0.47550 Eigenvalues --- 0.48145 0.48458 0.49378 0.50500 0.50830 Eigenvalues --- 0.52362 0.53132 0.54326 0.55306 0.58718 Eigenvalues --- 0.62157 0.62786 1.22121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.04979022D-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= 1.25731088D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31859 -0.00000 0.00000 -0.00000 -0.00000 3.31859 R2 3.23271 0.00000 0.00000 0.00000 0.00000 3.23271 R3 2.56507 -0.00000 0.00000 -0.00000 -0.00000 2.56507 R4 2.53950 -0.00000 0.00000 -0.00000 -0.00000 2.53950 R5 2.66795 0.00000 0.00000 0.00000 0.00000 2.66795 R6 1.84054 -0.00000 0.00000 -0.00000 -0.00000 1.84054 R7 2.57197 -0.00000 0.00000 -0.00000 -0.00000 2.57197 R8 2.73760 -0.00000 0.00000 -0.00000 -0.00000 2.73760 R9 2.54333 0.00000 0.00000 0.00000 0.00000 2.54333 R10 2.45865 0.00000 0.00000 0.00000 0.00000 2.45865 R11 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R12 2.50952 0.00000 0.00000 0.00000 0.00000 2.50952 R13 2.50398 -0.00000 0.00000 -0.00000 -0.00000 2.50398 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.20982 0.00000 0.00000 0.00000 0.00000 2.20982 R16 2.94485 0.00000 0.00000 0.00000 0.00000 2.94485 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89036 0.00000 0.00000 -0.00000 -0.00000 2.89036 R19 2.88155 -0.00000 0.00000 -0.00000 -0.00000 2.88154 R20 2.83713 0.00000 0.00000 0.00000 0.00000 2.83713 R21 2.07108 -0.00000 0.00000 0.00000 0.00000 2.07109 R22 2.06696 -0.00000 0.00000 -0.00000 -0.00000 2.06696 R23 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R24 2.63627 -0.00000 0.00000 -0.00000 -0.00000 2.63627 R25 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R29 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R30 2.62877 0.00000 0.00000 0.00000 0.00000 2.62877 R31 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R32 2.60156 0.00000 0.00000 0.00000 0.00000 2.60156 R33 2.76644 0.00000 0.00000 0.00000 0.00000 2.76644 R34 2.62182 0.00000 0.00000 0.00000 0.00000 2.62182 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R37 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R39 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R41 2.65308 0.00000 0.00000 0.00000 0.00000 2.65308 R42 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R43 2.61429 -0.00000 0.00000 -0.00000 -0.00000 2.61429 R44 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R45 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R46 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R47 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R48 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R49 2.65236 -0.00000 0.00000 -0.00000 -0.00000 2.65236 R50 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 R51 2.69013 -0.00000 0.00000 -0.00000 -0.00000 2.69013 A1 1.55765 -0.00000 0.00000 0.00000 0.00000 1.55765 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A4 1.91197 0.00000 0.00000 0.00000 0.00000 1.91197 A5 2.26758 -0.00000 0.00000 -0.00000 -0.00000 2.26758 A6 1.95112 -0.00000 0.00000 -0.00000 -0.00000 1.95112 A7 1.78003 -0.00000 0.00000 -0.00000 -0.00000 1.78003 A8 1.78526 -0.00000 0.00000 -0.00000 -0.00000 1.78526 A9 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.91490 -0.00000 0.00000 0.00000 0.00000 1.91490 A14 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A15 1.93796 -0.00000 0.00000 -0.00000 -0.00000 1.93796 A16 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A17 1.84964 0.00000 0.00000 0.00000 0.00000 1.84964 A18 1.92964 -0.00000 0.00000 -0.00000 -0.00000 1.92964 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.87868 -0.00000 0.00000 0.00000 0.00000 1.87868 A21 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.239957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759289 -1.459887 2.590195 2 9 0 -3.560357 -1.039139 1.722536 3 9 0 -6.949736 -0.992267 -1.515123 4 8 0 -0.808374 0.394028 -1.199169 5 7 0 -2.252356 1.997067 0.863505 6 7 0 1.599775 -1.024736 0.196921 7 7 0 -2.028307 2.789271 -0.220292 8 7 0 -3.933414 3.411146 0.844841 9 7 0 8.791486 0.594480 -1.732723 10 6 0 -1.523174 -0.147207 -0.108590 11 6 0 -0.842850 -1.502968 0.248515 12 6 0 -1.423931 0.829576 1.085628 13 6 0 -2.986157 -0.387310 -0.484683 14 6 0 -0.759378 -2.411971 -0.972921 15 6 0 0.516132 -1.311737 0.857309 16 6 0 -3.939136 -0.820216 0.437596 17 6 0 -3.440617 -0.167959 -1.786934 18 6 0 2.688561 -0.896583 1.031524 19 6 0 -5.272234 -1.030556 0.126395 20 6 0 -4.767848 -0.366643 -2.153126 21 6 0 -3.394341 2.373507 1.468106 22 6 0 2.415725 -1.096016 2.366084 23 6 0 -5.662147 -0.795906 -1.184256 24 6 0 3.996687 -0.576526 0.457512 25 6 0 -3.065691 3.617165 -0.175986 26 6 0 5.137803 -0.432939 1.263591 27 6 0 4.128393 -0.406773 -0.929902 28 6 0 6.368771 -0.132337 0.708422 29 6 0 5.355108 -0.106116 -1.497324 30 6 0 6.488552 0.033661 -0.681376 31 6 0 7.752925 0.341835 -1.258355 32 1 0 -1.482696 -1.971542 1.004946 33 1 0 -0.383333 1.149322 1.191899 34 1 0 -1.748660 0.370447 2.020198 35 1 0 -0.117405 -1.966334 -1.734129 36 1 0 -1.750830 -2.572547 -1.404068 37 1 0 -0.343860 -3.383659 -0.697213 38 1 0 -1.065014 1.331077 -1.267651 39 1 0 -2.719139 0.163032 -2.526296 40 1 0 -5.976123 -1.362173 0.879341 41 1 0 -5.108968 -0.194198 -3.167150 42 1 0 -3.776613 1.873289 2.347372 43 1 0 3.089524 -1.059500 3.210245 44 1 0 -3.187672 4.401879 -0.909394 45 1 0 5.064945 -0.557282 2.339557 46 1 0 3.248822 -0.515177 -1.555000 47 1 0 7.243366 -0.024109 1.340984 48 1 0 5.446093 0.022350 -2.570785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425969 0.000000 3 F 8.746506 4.687485 0.000000 4 O 4.500427 4.261894 6.303806 0.000000 5 N 4.899183 3.415750 6.054698 2.984869 0.000000 6 N 2.573622 5.380955 8.719305 3.124282 4.941108 7 N 5.807312 4.558342 6.340117 2.860704 1.361030 8 N 6.985319 4.551325 5.835896 4.800714 2.196798 9 N 9.350093 12.929639 15.822490 9.616765 11.431277 10 C 3.770438 2.880743 5.669218 1.411821 2.464668 11 C 2.837634 3.126135 6.376935 2.386540 3.822979 12 C 3.503114 2.908963 6.373189 2.406015 1.448676 13 C 4.963231 2.372004 4.139775 2.421512 2.835723 14 C 3.988560 4.122577 6.374173 2.815532 5.004105 15 C 1.756123 4.176206 7.840260 2.982122 4.314250 16 C 5.207500 1.357377 3.592551 3.735648 3.311149 17 C 6.202221 3.617965 3.614869 2.754996 3.622724 18 C 2.543395 6.288625 9.969521 4.343987 5.728360 19 C 6.529464 2.340568 2.347352 4.869559 4.339296 20 C 7.365020 4.114734 2.357772 4.143198 4.584199 21 C 5.762520 3.426142 5.733143 4.209504 1.345875 22 C 1.710675 6.010903 10.138363 5.032502 5.797922 23 C 7.478114 3.595291 1.343844 4.997527 4.860113 24 C 3.976105 7.676145 11.130512 5.174473 6.770432 25 C 6.932437 5.052747 6.174622 4.065833 2.089683 26 C 4.688911 8.731329 12.415422 6.488920 7.789702 27 C 4.985077 8.157953 11.109016 5.008538 7.050442 28 C 6.063806 10.021891 13.530198 7.444956 8.881568 29 C 6.297783 9.524892 12.336725 6.190925 8.238350 30 C 6.764489 10.387987 13.503157 7.324145 9.090935 31 C 8.183428 11.780627 14.765297 8.561663 10.360876 32 H 2.793081 2.387674 6.099037 3.302841 4.045027 33 H 3.173135 3.894152 7.418357 2.543292 2.078404 34 H 3.156711 2.314688 6.434802 3.353956 2.058529 35 H 4.441268 4.966099 6.904890 2.516928 5.197525 36 H 4.846942 3.924459 5.434909 3.119419 5.125894 37 H 3.965463 4.658092 7.072859 3.839095 5.918650 38 H 5.099072 4.559153 6.331597 0.973969 2.528864 39 H 6.396234 4.495046 4.500571 2.337873 3.882309 40 H 6.949989 2.579002 2.611170 5.840384 5.015096 41 H 8.317778 5.198187 2.598948 4.765929 5.404448 42 H 5.634130 2.986540 5.761857 4.855575 2.130854 43 H 2.444334 6.814295 11.095962 6.062119 6.586765 44 H 7.885805 6.055628 6.604305 4.669893 3.130672 45 H 4.406381 8.660759 12.625384 6.922676 7.889634 46 H 4.926753 7.575071 10.209789 4.173021 6.513332 47 H 6.757606 10.858007 14.509956 8.453267 9.720179 48 H 7.127333 10.033718 12.482004 6.413877 8.657943 6 7 8 9 10 6 N 0.000000 7 N 5.280502 0.000000 8 N 7.121308 2.269508 0.000000 9 N 7.620111 11.143270 13.285349 0.000000 10 C 3.258252 2.981701 4.402291 10.468052 0.000000 11 C 2.489535 4.477545 5.835727 10.057088 1.558350 12 C 3.656647 2.431276 3.608322 10.599675 1.545998 13 C 4.679922 3.328369 4.134392 11.884207 1.529514 14 C 2.976332 5.406436 6.876588 10.041665 2.541576 15 C 1.301062 4.945064 6.488778 8.878255 2.539264 16 C 5.547909 4.136724 4.250919 12.991551 2.566736 17 C 5.484096 3.632381 4.469796 12.255962 2.548305 18 C 1.377839 6.115669 7.902021 6.863674 4.427205 19 C 6.872373 5.023378 4.694392 14.278840 3.858882 20 C 6.819269 4.604424 4.894463 13.599854 3.841378 21 C 6.172938 2.211243 1.325049 12.724175 3.513010 22 C 2.318646 6.444705 7.933490 7.765843 4.747545 23 C 7.395642 5.194950 4.980466 14.530709 4.325386 24 C 2.452343 6.934592 8.884709 5.399860 5.565398 25 C 6.591880 1.327982 1.355535 12.335019 4.068710 26 C 3.742413 7.996104 9.861000 4.835585 6.806846 27 C 2.836463 6.973034 9.094996 4.836472 5.716830 28 C 4.878661 8.939196 10.895407 3.515253 7.934137 29 C 4.221002 8.032988 10.204583 3.514959 7.017196 30 C 5.078558 8.963419 11.061379 2.592943 8.034211 31 C 6.468895 10.136075 12.264364 1.169386 9.359869 32 H 3.324300 4.946134 5.916501 10.937921 2.137709 33 H 3.106320 2.718392 4.223668 9.645650 2.161365 34 H 4.059913 3.308883 3.924343 11.190589 2.202396 35 H 2.750322 5.344064 7.080275 9.269634 2.815632 36 H 4.023113 5.497946 6.754690 11.012652 2.759051 37 H 3.184605 6.416376 7.837870 10.017605 3.494550 38 H 3.846548 2.037455 4.125169 9.894921 1.933561 39 H 5.242111 3.562588 4.836246 11.546012 2.715122 40 H 7.614052 5.833433 5.192151 15.123943 4.720265 41 H 7.550762 5.203416 5.520553 13.996508 4.713270 42 H 6.475224 3.238595 2.155735 13.275527 3.897709 43 H 3.361649 7.264559 8.654679 7.725345 5.755339 44 H 7.320638 2.102259 2.148260 12.596602 4.909789 45 H 4.100830 8.250241 9.947515 5.638894 7.040235 46 H 2.459316 6.367802 8.529933 5.655444 4.999945 47 H 5.844677 9.814103 11.703313 3.496713 8.886431 48 H 4.852911 8.309472 10.541612 3.495903 7.393364 11 12 13 14 15 11 C 0.000000 12 C 2.545423 0.000000 13 C 2.525082 2.527299 0.000000 14 C 1.524848 3.897035 3.048963 0.000000 15 C 1.501343 2.898482 3.862841 2.487405 0.000000 16 C 3.176302 3.077015 1.395055 3.825455 4.501908 17 C 3.560014 3.648796 1.396605 3.589882 4.894499 18 C 3.667652 4.460397 5.895818 4.266437 2.218592 19 C 4.456179 4.380600 2.452209 4.845892 5.841103 20 C 4.739697 4.806479 2.441014 4.652320 6.154378 21 C 4.798393 2.532297 3.406187 5.983515 5.407948 22 C 3.907431 4.482235 6.148941 4.791865 2.435445 23 C 5.077243 5.075139 2.795939 5.166573 6.527266 24 C 4.931844 5.635135 7.048662 5.294823 3.579753 25 C 5.597945 3.472420 4.017143 6.504204 6.179906 26 C 6.159834 6.684457 8.310071 6.610242 4.721990 27 C 5.225282 6.034834 7.128494 5.283273 4.130558 28 C 7.355108 7.860900 9.434150 7.670342 5.972146 29 C 6.588918 7.314542 8.407212 6.555830 5.514844 30 C 7.548203 8.146359 9.486096 7.654972 6.312483 31 C 8.919714 9.484030 10.791576 8.951214 7.718906 32 H 1.095971 2.802896 2.643707 2.151541 2.110084 33 H 2.852328 1.093789 3.456423 4.184575 2.641553 34 H 2.732954 1.090721 2.894827 4.204675 3.051449 35 H 2.161447 4.180329 3.504878 1.090943 2.746892 36 H 2.167823 4.228462 2.673305 1.093001 3.441306 37 H 2.163421 4.700684 4.000627 1.092176 2.729283 38 H 3.221790 2.432744 2.693823 3.767053 3.741650 39 H 3.741069 3.894591 2.131281 3.589468 4.908229 40 H 5.173805 5.056558 3.427947 5.634482 6.492489 41 H 5.619557 5.719592 3.426259 5.352765 7.006206 42 H 4.940777 2.866435 3.708863 6.204152 5.549084 43 H 4.942881 5.334218 7.142705 5.843125 3.496037 44 H 6.458031 4.455586 4.812205 7.233893 7.034544 45 H 6.337887 6.752868 8.533784 6.952347 4.843342 46 H 4.579320 5.533162 6.327471 4.472394 3.731130 47 H 8.292611 8.712980 10.397505 8.666023 6.866411 48 H 7.058742 7.824205 8.696118 6.854703 6.151108 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.654695 6.785384 0.000000 19 C 1.385004 2.785628 8.013205 0.000000 20 C 2.757595 1.391083 8.125323 2.427221 0.000000 21 C 3.399798 4.129949 6.919956 4.112702 4.744288 22 C 6.646759 7.239171 1.376685 8.007821 8.518155 23 C 2.366381 2.385945 8.640263 1.387408 1.386632 24 C 7.939589 7.779329 1.463939 9.285939 9.147489 25 C 4.563961 4.130724 7.412383 5.153792 4.762052 26 C 9.122669 9.108524 2.503519 10.489005 10.478563 27 C 8.193047 7.621119 2.481980 9.480330 8.980033 28 C 10.334383 10.121866 3.772587 11.690104 11.500766 29 C 9.520338 8.800709 3.759041 10.790341 10.147521 30 C 10.522257 9.992563 4.270751 11.836432 11.359262 31 C 11.871433 11.217606 5.694296 13.170260 12.572681 32 H 2.771559 3.857586 4.307625 4.002237 4.831288 33 H 4.134222 4.467176 3.694318 5.457886 5.719380 34 H 2.953048 4.200816 4.719298 4.238498 5.203405 35 H 4.542643 3.778979 4.082481 5.559630 4.935705 36 H 3.354262 2.963783 5.333775 4.137673 3.811757 37 H 4.559062 4.595446 4.285984 5.523069 5.549211 38 H 3.974482 2.856616 4.933357 5.022089 4.168608 39 H 3.352585 1.084777 6.559276 3.870364 2.148725 40 H 2.153641 3.868328 8.678519 1.082755 3.412750 41 H 3.841171 2.165428 8.883900 3.401998 1.083672 42 H 3.305847 4.622994 7.155566 3.949928 5.123897 43 H 7.559557 8.270997 2.221292 8.912349 9.538558 44 H 5.445122 4.660201 8.146839 5.910127 5.175193 45 H 9.206524 9.461717 2.733729 10.582029 10.812232 46 H 7.465268 6.702458 2.673849 8.700637 8.040324 47 H 11.247144 11.133376 4.647927 12.614610 12.513808 48 H 9.891552 8.923242 4.628720 11.102518 10.229874 21 22 23 24 25 21 C 0.000000 22 C 6.826480 0.000000 23 C 4.714144 8.828760 0.000000 24 C 8.021926 2.532184 9.799826 0.000000 25 C 2.087519 7.663036 5.218562 8.238055 0.000000 26 C 8.984178 3.010792 11.079830 1.404467 9.261374 27 C 8.370898 3.777805 9.801571 1.403952 8.277398 28 C 10.108151 4.393528 12.196948 2.426323 10.190683 29 C 9.565311 4.954371 11.043267 2.426516 9.301539 30 C 10.381075 5.210671 12.189362 2.806918 10.216677 31 C 11.654305 6.609817 13.463436 4.230475 11.355253 32 H 4.769524 4.221011 4.862359 5.680615 5.927405 33 H 3.262068 3.775577 6.107037 4.764709 3.893123 34 H 2.650532 4.428573 5.190788 6.028910 4.135091 35 H 6.310851 4.897545 5.693542 4.864217 6.503511 36 H 5.950963 5.809851 4.301531 6.362667 6.445896 37 H 6.865786 4.715126 5.934463 5.296577 7.529381 38 H 3.741229 5.586623 5.066028 5.677672 3.228101 39 H 4.614905 7.203292 3.373711 7.385958 4.192266 40 H 4.579034 8.526686 2.162792 10.012598 5.863288 41 H 5.569440 9.383548 2.144744 9.808023 5.258187 42 H 1.081415 6.867472 4.811677 8.366442 3.148627 43 H 7.540629 1.080716 9.796574 2.938324 8.439457 44 H 3.132014 8.506096 5.763293 8.846918 1.080991 45 H 8.994914 2.703572 11.293569 2.164172 9.479515 46 H 7.849540 4.050472 8.923095 2.147853 7.671441 47 H 10.905298 5.050340 13.172880 3.409782 11.037968 48 H 9.999693 5.899707 11.224304 3.410281 9.545063 26 27 28 29 30 26 C 0.000000 27 C 2.414747 0.000000 28 C 1.383422 2.789034 0.000000 29 C 2.788671 1.384627 2.427656 0.000000 30 C 2.413532 2.413731 1.404792 1.403568 0.000000 31 C 3.714748 3.715579 2.451313 2.450978 1.423558 32 H 6.801853 6.138116 8.069457 7.516431 8.390787 33 H 5.743834 5.222944 6.889652 6.460476 7.209484 34 H 6.974329 6.621701 8.238097 7.941260 8.675459 35 H 6.241382 4.594107 7.169385 5.784885 6.981901 36 H 7.690748 6.283365 8.737572 7.522389 8.671910 37 H 6.526878 5.377457 7.589883 6.622742 7.639383 38 H 6.927762 5.486865 7.829917 6.583027 7.686571 39 H 8.743568 7.054208 9.650946 8.143998 9.391594 40 H 11.159323 10.309578 12.407180 11.645730 12.639316 41 H 11.166235 9.506804 12.114553 10.596838 11.863114 42 H 9.271466 8.855977 10.470792 10.103864 10.859611 43 H 2.894389 4.318115 4.227554 5.310652 5.281392 44 H 9.869694 8.754906 10.700563 9.677127 10.618975 45 H 1.085575 3.404283 2.130996 3.874197 3.391446 46 H 3.394034 1.084502 3.873464 2.146416 3.400043 47 H 2.146282 3.873811 1.084788 3.410020 2.159403 48 H 3.873599 2.147784 3.410053 1.084943 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.786263 0.000000 33 H 8.535483 3.314113 0.000000 34 H 10.051361 2.566396 1.776751 0.000000 35 H 8.215602 3.060487 4.282484 4.713439 0.000000 36 H 9.941641 2.497289 4.739346 4.515176 1.773277 37 H 8.930404 2.487643 4.911031 4.842634 1.770674 38 H 8.873260 4.030689 2.558732 3.492869 3.462439 39 H 10.550061 4.307537 4.500415 4.653543 3.454091 40 H 13.998577 4.536298 6.138779 4.709031 6.443587 41 H 13.013806 5.806478 6.567951 6.206374 5.487232 42 H 12.176899 4.674065 3.656993 2.545224 6.692619 43 H 6.609042 5.157554 4.584032 5.183530 5.962682 44 H 11.674862 6.869654 4.781096 5.187071 7.117644 45 H 4.580242 6.830294 5.823517 6.883886 6.740705 46 H 4.594499 5.573292 4.848562 6.208155 3.670072 47 H 2.673972 8.947043 7.717882 9.026270 8.210330 48 H 2.673204 8.047954 7.029229 8.541825 5.967191 36 37 38 39 40 36 H 0.000000 37 H 1.771190 0.000000 38 H 3.965758 4.803562 0.000000 39 H 3.111335 4.643976 2.384250 0.000000 40 H 4.952985 6.188240 5.998514 4.953035 0.000000 41 H 4.476839 6.243357 4.721031 2.499918 4.300025 42 H 6.159752 6.977735 4.551390 5.272179 4.178657 43 H 6.856401 5.697199 6.559467 8.254881 9.365398 44 H 7.138055 8.291375 3.750180 4.560890 6.648258 45 H 8.033108 6.816565 7.358957 9.208005 11.166256 46 H 5.408518 4.676681 4.701107 6.084401 9.578258 47 H 9.742967 8.544403 8.813097 10.688423 13.295053 48 H 7.738890 6.973860 6.767971 8.166565 12.011964 41 42 43 44 45 41 H 0.000000 42 H 6.038181 0.000000 43 H 10.422821 7.515958 0.000000 44 H 5.469257 4.164991 9.284464 0.000000 45 H 11.574289 9.169562 2.216441 10.161430 0.000000 46 H 8.517905 8.383913 4.798877 8.125435 4.297400 47 H 13.150375 11.227327 4.671250 11.552494 2.454983 48 H 10.574113 10.614732 6.335939 9.822545 4.959104 46 47 48 46 H 0.000000 47 H 4.958251 0.000000 48 H 2.479668 4.305147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935933 0.0606040 0.0594383 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2044980869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= 0.000001 0.000000 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1355. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1351 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2335 2253. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829683 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 -0.000000438 -0.000004445 -0.000002153 2 9 -0.000000354 -0.000003110 -0.000002254 3 9 0.000000423 0.000002141 -0.000002868 4 8 0.000000176 0.000001729 0.000000618 5 7 -0.000000400 -0.000001925 0.000003032 6 7 0.000000062 -0.000000336 -0.000001193 7 7 0.000000076 0.000000711 0.000004734 8 7 -0.000000327 -0.000001868 0.000004832 9 7 0.000000343 0.000003481 0.000003024 10 6 0.000000197 -0.000000020 -0.000000375 11 6 -0.000000045 -0.000000452 -0.000002536 12 6 -0.000000407 -0.000002027 0.000001300 13 6 0.000000106 0.000000589 -0.000001126 14 6 0.000000339 0.000001495 -0.000004035 15 6 -0.000000214 -0.000001288 -0.000001832 16 6 -0.000000126 -0.000001078 -0.000001967 17 6 0.000000329 0.000002788 -0.000000853 18 6 -0.000000178 -0.000001711 -0.000000745 19 6 0.000000067 -0.000000525 -0.000002580 20 6 0.000000436 0.000003314 -0.000001371 21 6 -0.000000292 -0.000002367 0.000003815 22 6 -0.000000407 -0.000003743 -0.000001159 23 6 0.000000207 0.000001648 -0.000002373 24 6 -0.000000064 -0.000000603 0.000000088 25 6 -0.000000421 0.000000139 0.000005507 26 6 -0.000000297 -0.000001901 0.000000552 27 6 0.000000203 0.000001749 0.000000340 28 6 -0.000000149 -0.000000869 0.000001394 29 6 0.000000227 0.000002784 0.000001071 30 6 0.000000129 0.000001566 0.000001592 31 6 0.000000263 0.000002263 0.000002263 32 1 -0.000000102 -0.000001791 -0.000003452 33 1 -0.000000307 -0.000002031 0.000002038 34 1 -0.000000429 -0.000003478 0.000000445 35 1 0.000000468 0.000002887 -0.000003152 36 1 0.000000444 0.000002216 -0.000004471 37 1 0.000000328 0.000001123 -0.000005569 38 1 0.000000143 0.000002072 0.000002200 39 1 0.000000535 0.000004074 -0.000000091 40 1 -0.000000133 -0.000001837 -0.000003334 41 1 0.000000658 0.000005002 -0.000001188 42 1 -0.000000554 -0.000004169 0.000002587 43 1 -0.000000613 -0.000005233 -0.000000955 44 1 -0.000000042 0.000001282 0.000006921 45 1 -0.000000464 -0.000003687 0.000000283 46 1 0.000000350 0.000002746 0.000000004 47 1 -0.000000269 -0.000001885 0.000001655 48 1 0.000000521 0.000004580 0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006921 RMS 0.000002139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000070 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 21 28 DE= -1.76D-10 DEPred=-1.24D-11 R= 1.42D+01 Trust test= 1.42D+01 RLast= 4.20D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00125 0.00244 0.00280 0.00475 0.00540 Eigenvalues --- 0.00683 0.00981 0.01329 0.01482 0.01520 Eigenvalues --- 0.01561 0.01806 0.01891 0.02030 0.02042 Eigenvalues --- 0.02113 0.02120 0.02133 0.02148 0.02171 Eigenvalues --- 0.02174 0.02197 0.02208 0.02213 0.02231 Eigenvalues --- 0.02239 0.02257 0.02264 0.02274 0.02463 Eigenvalues --- 0.02490 0.02579 0.02878 0.03894 0.03984 Eigenvalues --- 0.04795 0.04971 0.05214 0.05461 0.05628 Eigenvalues --- 0.05671 0.05887 0.05938 0.06092 0.07052 Eigenvalues --- 0.08033 0.08155 0.08399 0.09302 0.12464 Eigenvalues --- 0.14699 0.15040 0.15836 0.15997 0.15999 Eigenvalues --- 0.16003 0.16004 0.16008 0.16012 0.16029 Eigenvalues --- 0.16036 0.16077 0.16152 0.16589 0.17263 Eigenvalues --- 0.17957 0.19309 0.19369 0.20022 0.21945 Eigenvalues --- 0.22492 0.22743 0.23306 0.23835 0.23914 Eigenvalues --- 0.23991 0.24257 0.24696 0.24906 0.24975 Eigenvalues --- 0.25027 0.25313 0.25884 0.26109 0.26998 Eigenvalues --- 0.27879 0.28302 0.29969 0.30573 0.31084 Eigenvalues --- 0.32287 0.32878 0.33695 0.34060 0.34387 Eigenvalues --- 0.34432 0.34523 0.34598 0.34885 0.35325 Eigenvalues --- 0.35364 0.35384 0.35454 0.35552 0.35638 Eigenvalues --- 0.35686 0.35852 0.35927 0.36192 0.36630 Eigenvalues --- 0.37258 0.41088 0.41530 0.42059 0.42319 Eigenvalues --- 0.43260 0.43502 0.45180 0.45240 0.45977 Eigenvalues --- 0.46486 0.46720 0.47070 0.47274 0.47526 Eigenvalues --- 0.48045 0.48437 0.49371 0.50471 0.50779 Eigenvalues --- 0.52375 0.53128 0.54286 0.55313 0.58697 Eigenvalues --- 0.62164 0.62803 1.22136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-6.95340674D-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= 1.24685275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31859 -0.00000 0.00000 0.00000 0.00000 3.31859 R2 3.23271 0.00000 0.00000 0.00000 0.00000 3.23271 R3 2.56507 0.00000 0.00000 0.00000 0.00000 2.56507 R4 2.53950 -0.00000 0.00000 -0.00000 -0.00000 2.53950 R5 2.66795 -0.00000 0.00000 -0.00000 -0.00000 2.66795 R6 1.84054 0.00000 0.00000 0.00000 0.00000 1.84054 R7 2.57197 0.00000 0.00000 0.00000 0.00000 2.57197 R8 2.73760 0.00000 0.00000 0.00000 0.00000 2.73760 R9 2.54333 0.00000 0.00000 0.00000 0.00000 2.54333 R10 2.45865 0.00000 0.00000 -0.00000 -0.00000 2.45865 R11 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R12 2.50952 0.00000 0.00000 -0.00000 -0.00000 2.50952 R13 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.20982 0.00000 0.00000 0.00000 0.00000 2.20982 R16 2.94485 -0.00000 0.00000 -0.00000 -0.00000 2.94485 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89036 0.00000 0.00000 0.00000 0.00000 2.89036 R19 2.88154 0.00000 0.00000 0.00000 0.00000 2.88155 R20 2.83713 0.00000 0.00000 -0.00000 -0.00000 2.83713 R21 2.07109 -0.00000 0.00000 -0.00000 -0.00000 2.07108 R22 2.06696 0.00000 0.00000 0.00000 0.00000 2.06696 R23 2.06116 -0.00000 0.00000 -0.00000 -0.00000 2.06116 R24 2.63627 0.00000 0.00000 0.00000 0.00000 2.63627 R25 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06391 -0.00000 0.00000 0.00000 0.00000 2.06391 R29 2.61728 -0.00000 0.00000 0.00000 0.00000 2.61728 R30 2.62877 -0.00000 0.00000 -0.00000 -0.00000 2.62877 R31 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R32 2.60156 -0.00000 0.00000 -0.00000 -0.00000 2.60156 R33 2.76644 -0.00000 0.00000 -0.00000 -0.00000 2.76644 R34 2.62182 0.00000 0.00000 0.00000 0.00000 2.62182 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R37 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R39 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65406 -0.00000 0.00000 -0.00000 -0.00000 2.65406 R41 2.65308 0.00000 0.00000 -0.00000 -0.00000 2.65308 R42 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R43 2.61429 0.00000 0.00000 0.00000 0.00000 2.61429 R44 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R45 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R46 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R47 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R48 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R49 2.65236 0.00000 0.00000 0.00000 0.00000 2.65236 R50 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R51 2.69013 0.00000 0.00000 0.00000 0.00000 2.69013 A1 1.55765 0.00000 0.00000 0.00000 0.00000 1.55765 A2 1.86474 -0.00000 0.00000 0.00000 0.00000 1.86474 A3 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A4 1.91197 -0.00000 0.00000 -0.00000 -0.00000 1.91197 A5 2.26758 -0.00000 0.00000 0.00000 0.00000 2.26758 A6 1.95112 0.00000 0.00000 0.00000 0.00000 1.95112 A7 1.78003 0.00000 0.00000 0.00000 0.00000 1.78003 A8 1.78526 0.00000 0.00000 0.00000 0.00000 1.78526 A9 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.91490 0.00000 0.00000 0.00000 0.00000 1.91490 A14 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A15 1.93796 0.00000 0.00000 0.00000 0.00000 1.93796 A16 1.95765 -0.00000 0.00000 -0.00000 -0.00000 1.95765 A17 1.84964 -0.00000 0.00000 0.00000 0.00000 1.84964 A18 1.92964 -0.00000 0.00000 0.00000 0.00000 1.92964 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.87868 0.00000 0.00000 -0.00000 -0.00000 1.87868 A21 1.93267 0.00000 0.00000 0.00000 0.00000 1.93268 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0.00000 0.00000 0.00000 0.00079 D121 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D122 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D123 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D124 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.084171D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759284 -1.459893 2.590189 2 9 0 -3.560351 -1.039141 1.722540 3 9 0 -6.949746 -0.992265 -1.515101 4 8 0 -0.808381 0.394020 -1.199182 5 7 0 -2.252346 1.997068 0.863499 6 7 0 1.599774 -1.024739 0.196918 7 7 0 -2.028295 2.789274 -0.220297 8 7 0 -3.933401 3.411150 0.844837 9 7 0 8.791487 0.594494 -1.732707 10 6 0 -1.523176 -0.147212 -0.108598 11 6 0 -0.842850 -1.502973 0.248506 12 6 0 -1.423924 0.829574 1.085618 13 6 0 -2.986161 -0.387313 -0.484683 14 6 0 -0.759376 -2.411973 -0.972932 15 6 0 0.516130 -1.311741 0.857303 16 6 0 -3.939136 -0.820219 0.437601 17 6 0 -3.440628 -0.167961 -1.786931 18 6 0 2.688558 -0.896585 1.031523 19 6 0 -5.272235 -1.030557 0.126408 20 6 0 -4.767861 -0.366643 -2.153116 21 6 0 -3.394327 2.373513 1.468104 22 6 0 2.415720 -1.096018 2.366082 23 6 0 -5.662155 -0.795905 -1.184241 24 6 0 3.996685 -0.576526 0.457514 25 6 0 -3.065679 3.617169 -0.175991 26 6 0 5.137799 -0.432937 1.263596 27 6 0 4.128394 -0.406772 -0.929899 28 6 0 6.368767 -0.132333 0.708430 29 6 0 5.355110 -0.106112 -1.497319 30 6 0 6.488552 0.033666 -0.681368 31 6 0 7.752926 0.341842 -1.258344 32 1 0 -1.482697 -1.971548 1.004936 33 1 0 -0.383324 1.149316 1.191885 34 1 0 -1.748651 0.370447 2.020191 35 1 0 -0.117403 -1.966334 -1.734137 36 1 0 -1.750827 -2.572549 -1.404080 37 1 0 -0.343857 -3.383661 -0.697225 38 1 0 -1.065019 1.331070 -1.267664 39 1 0 -2.719153 0.163029 -2.526297 40 1 0 -5.976121 -1.362173 0.879357 41 1 0 -5.108987 -0.194198 -3.167138 42 1 0 -3.776598 1.873295 2.347371 43 1 0 3.089516 -1.059501 3.210245 44 1 0 -3.187660 4.401882 -0.909399 45 1 0 5.064938 -0.557281 2.339562 46 1 0 3.248824 -0.515176 -1.554999 47 1 0 7.243361 -0.024104 1.340994 48 1 0 5.446097 0.022355 -2.570779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425956 0.000000 3 F 8.746498 4.687485 0.000000 4 O 4.500433 4.261895 6.303805 0.000000 5 N 4.899179 3.415757 6.054703 2.984871 0.000000 6 N 2.573622 5.380950 8.719310 3.124289 4.941101 7 N 5.807310 4.558352 6.340129 2.860708 1.361030 8 N 6.985314 4.551332 5.835899 4.800712 2.196798 9 N 9.350093 12.929633 15.822502 9.616772 11.431262 10 C 3.770438 2.880744 5.669218 1.411821 2.464670 11 C 2.837634 3.126135 6.376936 2.386539 3.822981 12 C 3.503111 2.908967 6.373190 2.406016 1.448676 13 C 4.963227 2.372005 4.139775 2.421511 2.835728 14 C 3.988560 4.122584 6.374183 2.815526 5.004107 15 C 1.756123 4.176200 7.840260 2.982126 4.314246 16 C 5.207491 1.357377 3.592551 3.735648 3.311156 17 C 6.202220 3.617966 3.614869 2.754995 3.622727 18 C 2.543395 6.288616 9.969522 4.343995 5.728350 19 C 6.529454 2.340568 2.347352 4.869559 4.339303 20 C 7.365016 4.114734 2.357772 4.143197 4.584203 21 C 5.762513 3.426151 5.733147 4.209504 1.345875 22 C 1.710675 6.010890 10.138358 5.032509 5.797911 23 C 7.478107 3.595291 1.343844 4.997526 4.860118 24 C 3.976104 7.676138 11.130517 5.174481 6.770420 25 C 6.932435 5.052756 6.174631 4.065834 2.089683 26 C 4.688911 8.731319 12.415424 6.488928 7.789688 27 C 4.985077 8.157949 11.109026 5.008545 7.050430 28 C 6.063806 10.021882 13.530203 7.444964 8.881553 29 C 6.297783 9.524887 12.336737 6.190932 8.238338 30 C 6.764489 10.387980 13.503166 7.324152 9.090921 31 C 8.183428 11.780620 14.765309 8.561670 10.360862 32 H 2.793080 2.387673 6.099033 3.302840 4.045032 33 H 3.173135 3.894155 7.418358 2.543294 2.078404 34 H 3.156704 2.314690 6.434801 3.353956 2.058529 35 H 4.441268 4.966105 6.904905 2.516922 5.197524 36 H 4.846942 3.924470 5.434923 3.119410 5.125899 37 H 3.965462 4.658097 7.072869 3.839091 5.918652 38 H 5.099077 4.559156 6.331597 0.973969 2.528864 39 H 6.396236 4.495046 4.500571 2.337871 3.882309 40 H 6.949977 2.579002 2.611170 5.840383 5.015103 41 H 8.317776 5.198187 2.598948 4.765927 5.404450 42 H 5.634122 2.986547 5.761857 4.855575 2.130854 43 H 2.444334 6.814281 11.095955 6.062126 6.586754 44 H 7.885803 6.055637 6.604316 4.669894 3.130673 45 H 4.406380 8.660746 12.625383 6.922684 7.889620 46 H 4.926752 7.575069 10.209801 4.173027 6.513323 47 H 6.757606 10.857996 14.509959 8.453276 9.720164 48 H 7.127333 10.033716 12.482020 6.413883 8.657931 6 7 8 9 10 6 N 0.000000 7 N 5.280497 0.000000 8 N 7.121301 2.269508 0.000000 9 N 7.620112 11.143255 13.285332 0.000000 10 C 3.258252 2.981706 4.402291 10.468053 0.000000 11 C 2.489535 4.477549 5.835728 10.057089 1.558350 12 C 3.656639 2.431276 3.608322 10.599662 1.545999 13 C 4.679924 3.328380 4.134394 11.884212 1.529514 14 C 2.976332 5.406440 6.876590 10.041667 2.541576 15 C 1.301062 4.945063 6.488773 8.878255 2.539264 16 C 5.547908 4.136736 4.250924 12.991552 2.566736 17 C 5.484102 3.632391 4.469795 12.255975 2.548305 18 C 1.377839 6.115662 7.902011 6.863674 4.427204 19 C 6.872373 5.023391 4.694399 14.278844 3.858882 20 C 6.819275 4.604435 4.894463 13.599869 3.841378 21 C 6.172931 2.211243 1.325049 12.724157 3.513011 22 C 2.318646 6.444697 7.933479 7.765843 4.747544 23 C 7.395646 5.194963 4.980469 14.530719 4.325386 24 C 2.452343 6.934582 8.884697 5.399860 5.565398 25 C 6.591875 1.327982 1.355534 12.335004 4.068712 26 C 3.742413 7.996092 9.860985 4.835585 6.806845 27 C 2.836463 6.973024 9.094985 4.836473 5.716831 28 C 4.878661 8.939183 10.895391 3.515252 7.934137 29 C 4.221002 8.032977 10.204570 3.514960 7.017197 30 C 5.078558 8.963406 11.061365 2.592943 8.034212 31 C 6.468895 10.136062 12.264349 1.169386 9.359869 32 H 3.324300 4.946140 5.916505 10.937922 2.137709 33 H 3.106309 2.718391 4.223669 9.645633 2.161365 34 H 4.059904 3.308884 3.924343 11.190574 2.202396 35 H 2.750322 5.344066 7.080275 9.269636 2.815632 36 H 4.023113 5.497953 6.754696 11.012654 2.759051 37 H 3.184605 6.416380 7.837873 10.017607 3.494550 38 H 3.846551 2.037459 4.125168 9.894924 1.933561 39 H 5.242120 3.562595 4.836241 11.546029 2.715121 40 H 7.614051 5.833446 5.192159 15.123944 4.720266 41 H 7.550771 5.203426 5.520551 13.996528 4.713270 42 H 6.475216 3.238595 2.155735 13.275508 3.897710 43 H 3.361649 7.264550 8.654666 7.725344 5.755338 44 H 7.320634 2.102259 2.148260 12.596587 4.909791 45 H 4.100830 8.250229 9.947500 5.638894 7.040234 46 H 2.459316 6.367795 8.529924 5.655445 4.999946 47 H 5.844678 9.814089 11.703296 3.496712 8.886430 48 H 4.852911 8.309461 10.541600 3.495904 7.393365 11 12 13 14 15 11 C 0.000000 12 C 2.545423 0.000000 13 C 2.525083 2.527300 0.000000 14 C 1.524848 3.897035 3.048968 0.000000 15 C 1.501343 2.898477 3.862840 2.487405 0.000000 16 C 3.176302 3.077017 1.395055 3.825463 4.501904 17 C 3.560016 3.648796 1.396605 3.589889 4.894501 18 C 3.667652 4.460388 5.895818 4.266437 2.218592 19 C 4.456179 4.380601 2.452209 4.845902 5.841100 20 C 4.739698 4.806479 2.441014 4.652329 6.154380 21 C 4.798395 2.532298 3.406191 5.983519 5.407943 22 C 3.907431 4.482227 6.148938 4.791866 2.435445 23 C 5.077244 5.075140 2.795939 5.166583 6.527266 24 C 4.931844 5.635124 7.048664 5.294823 3.579753 25 C 5.597947 3.472420 4.017149 6.504207 6.179903 26 C 6.159834 6.684446 8.310071 6.610243 4.721990 27 C 5.225282 6.034824 7.128498 5.283274 4.130558 28 C 7.355108 7.860889 9.434152 7.670343 5.972146 29 C 6.588918 7.314531 8.407217 6.555830 5.514844 30 C 7.548204 8.146347 9.486099 7.654973 6.312483 31 C 8.919715 9.484019 10.791580 8.951214 7.718906 32 H 1.095971 2.802900 2.643703 2.151541 2.110084 33 H 2.852326 1.093789 3.456424 4.184570 2.641546 34 H 2.732955 1.090721 2.894827 4.204677 3.051442 35 H 2.161447 4.180325 3.504885 1.090943 2.746892 36 H 2.167824 4.228464 2.673312 1.093001 3.441306 37 H 2.163421 4.700683 4.000631 1.092176 2.729284 38 H 3.221790 2.432745 2.693823 3.767049 3.741653 39 H 3.741071 3.894590 2.131281 3.589472 4.908233 40 H 5.173806 5.056560 3.427947 5.634491 6.492485 41 H 5.619558 5.719592 3.426259 5.352774 7.006209 42 H 4.940778 2.866435 3.708864 6.204157 5.549078 43 H 4.942881 5.334209 7.142701 5.843126 3.496038 44 H 6.458033 4.455586 4.812211 7.233895 7.034542 45 H 6.337887 6.752857 8.533783 6.952347 4.843341 46 H 4.579321 5.533153 6.327477 4.472394 3.731130 47 H 8.292611 8.712968 10.397506 8.666024 6.866411 48 H 7.058743 7.824195 8.696125 6.854703 6.151108 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.654691 6.785389 0.000000 19 C 1.385004 2.785628 8.013203 0.000000 20 C 2.757595 1.391083 8.125327 2.427221 0.000000 21 C 3.399805 4.129950 6.919945 4.112709 4.744289 22 C 6.646751 7.239172 1.376685 8.007813 8.518155 23 C 2.366381 2.385945 8.640264 1.387408 1.386631 24 C 7.939586 7.779337 1.463939 9.285938 9.147497 25 C 4.563971 4.130729 7.412375 5.153803 4.762058 26 C 9.122664 9.108531 2.503519 10.489002 10.478569 27 C 8.193048 7.621130 2.481980 9.480334 8.980046 28 C 10.334380 10.121874 3.772587 11.690102 11.500775 29 C 9.520340 8.800722 3.759041 10.790345 10.147536 30 C 10.522256 9.992574 4.270750 11.836434 11.359274 31 C 11.871433 11.217618 5.694296 13.170263 12.572695 32 H 2.771555 3.857582 4.307624 4.002234 4.831284 33 H 4.134224 4.467177 3.694305 5.457887 5.719381 34 H 2.953049 4.200815 4.719286 4.238498 5.203404 35 H 4.542651 3.778989 4.082482 5.559641 4.935718 36 H 3.354273 2.963789 5.333776 4.137687 3.811767 37 H 4.559068 4.595452 4.285984 5.523078 5.549219 38 H 3.974484 2.856615 4.933361 5.022089 4.168608 39 H 3.352585 1.084777 6.559284 3.870364 2.148725 40 H 2.153641 3.868328 8.678514 1.082755 3.412750 41 H 3.841172 2.165428 8.883907 3.401998 1.083672 42 H 3.305852 4.622992 7.155553 3.949932 5.123896 43 H 7.559548 8.270997 2.221292 8.912339 9.538557 44 H 5.445132 4.660206 8.146832 5.910139 5.175200 45 H 9.206517 9.461721 2.733729 10.582022 10.812235 46 H 7.465272 6.702471 2.673849 8.700644 8.040338 47 H 11.247140 11.133384 4.647927 12.614607 12.513816 48 H 9.891556 8.923257 4.628720 11.102526 10.229892 21 22 23 24 25 21 C 0.000000 22 C 6.826467 0.000000 23 C 4.714148 8.828756 0.000000 24 C 8.021912 2.532183 9.799830 0.000000 25 C 2.087519 7.663028 5.218570 8.238045 0.000000 26 C 8.984162 3.010792 11.079831 1.404467 9.261362 27 C 8.370886 3.777805 9.801580 1.403952 8.277389 28 C 10.108134 4.393528 12.196952 2.426323 10.190670 29 C 9.565298 4.954371 11.043277 2.426516 9.301528 30 C 10.381060 5.210671 12.189370 2.806918 10.216664 31 C 11.654289 6.609816 13.463446 4.230475 11.355240 32 H 4.769529 4.221010 4.862355 5.680615 5.927409 33 H 3.262069 3.775568 6.107038 4.764694 3.893123 34 H 2.650532 4.428560 5.190788 6.028897 4.135091 35 H 6.310852 4.897546 5.693555 4.864218 6.503511 36 H 5.950972 5.809852 4.301544 6.362667 6.445902 37 H 6.865790 4.715127 5.934473 5.296577 7.529384 38 H 3.741228 5.586628 5.066028 5.677676 3.228101 39 H 4.614904 7.203297 3.373712 7.385970 4.192266 40 H 4.579043 8.526675 2.162792 10.012595 5.863299 41 H 5.569440 9.383550 2.144744 9.808034 5.258191 42 H 1.081415 6.867457 4.811678 8.366427 3.148628 43 H 7.540614 1.080716 9.796568 2.938323 8.439447 44 H 3.132014 8.506089 5.763303 8.846910 1.080991 45 H 8.994897 2.703572 11.293567 2.164172 9.479503 46 H 7.849531 4.050471 8.923106 2.147852 7.671433 47 H 10.905280 5.050339 13.172883 3.409782 11.037954 48 H 9.999681 5.899707 11.224317 3.410281 9.545052 26 27 28 29 30 26 C 0.000000 27 C 2.414747 0.000000 28 C 1.383422 2.789034 0.000000 29 C 2.788672 1.384627 2.427656 0.000000 30 C 2.413532 2.413731 1.404792 1.403568 0.000000 31 C 3.714748 3.715579 2.451313 2.450978 1.423558 32 H 6.801853 6.138116 8.069456 7.516431 8.390787 33 H 5.743820 5.222928 6.889637 6.460460 7.209468 34 H 6.974314 6.621689 8.238082 7.941247 8.675445 35 H 6.241382 4.594108 7.169386 5.784886 6.981902 36 H 7.690748 6.283366 8.737572 7.522390 8.671911 37 H 6.526878 5.377457 7.589883 6.622741 7.639383 38 H 6.927767 5.486868 7.829922 6.583031 7.686575 39 H 8.743578 7.054223 9.650959 8.144014 9.391609 40 H 11.159316 10.309580 12.407175 11.645732 12.639316 41 H 11.166244 9.506820 12.114565 10.596857 11.863131 42 H 9.271448 8.855964 10.470774 10.103850 10.859594 43 H 2.894388 4.318115 4.227553 5.310651 5.281392 44 H 9.869684 8.754897 10.700551 9.677116 10.618964 45 H 1.085575 3.404283 2.130996 3.874197 3.391446 46 H 3.394034 1.084502 3.873464 2.146416 3.400043 47 H 2.146282 3.873811 1.084788 3.410020 2.159403 48 H 3.873600 2.147784 3.410053 1.084943 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.786263 0.000000 33 H 8.535467 3.314116 0.000000 34 H 10.051347 2.566401 1.776751 0.000000 35 H 8.215603 3.060487 4.282475 4.713438 0.000000 36 H 9.941642 2.497289 4.739344 4.515181 1.773277 37 H 8.930404 2.487644 4.911026 4.842636 1.770674 38 H 8.873264 4.030689 2.558734 3.492870 3.462434 39 H 10.550077 4.307534 4.500415 4.653541 3.454101 40 H 13.998577 4.536294 6.138781 4.709032 6.443598 41 H 13.013825 5.806475 6.567952 6.206372 5.487246 42 H 12.176881 4.674070 3.656993 2.545224 6.692621 43 H 6.609042 5.157554 4.584024 5.183517 5.962683 44 H 11.674850 6.869658 4.781096 5.187072 7.117644 45 H 4.580243 6.830294 5.823505 6.883871 6.740706 46 H 4.594499 5.573292 4.848547 6.208145 3.670073 47 H 2.673972 8.947043 7.717868 9.026254 8.210331 48 H 2.673205 8.047955 7.029213 8.541813 5.967192 36 37 38 39 40 36 H 0.000000 37 H 1.771190 0.000000 38 H 3.965752 4.803558 0.000000 39 H 3.111337 4.643980 2.384247 0.000000 40 H 4.953000 6.188249 5.998515 4.953036 0.000000 41 H 4.476848 6.243365 4.721029 2.499918 4.300024 42 H 6.159762 6.977741 4.551389 5.272176 4.178663 43 H 6.856401 5.697200 6.559471 8.254886 9.365385 44 H 7.138060 8.291377 3.750180 4.560892 6.648270 45 H 8.033108 6.816565 7.358962 9.208013 11.166246 46 H 5.408519 4.676681 4.701109 6.084417 9.578262 47 H 9.742968 8.544404 8.813103 10.688435 13.295046 48 H 7.738890 6.973859 6.767974 8.166583 12.011970 41 42 43 44 45 41 H 0.000000 42 H 6.038178 0.000000 43 H 10.422822 7.515941 0.000000 44 H 5.469263 4.164991 9.284456 0.000000 45 H 11.574296 9.169543 2.216440 10.161419 0.000000 46 H 8.517923 8.383904 4.798877 8.125429 4.297400 47 H 13.150387 11.227306 4.671249 11.552481 2.454983 48 H 10.574134 10.614720 6.335939 9.822535 4.959104 46 47 48 46 H 0.000000 47 H 4.958251 0.000000 48 H 2.479668 4.305147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935935 0.0606040 0.0594383 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2043015953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= -0.000001 -0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3119. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2062. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2335 2253. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829683 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000579 -0.000004270 -0.000002096 2 9 -0.000000261 -0.000003125 -0.000002305 3 9 0.000000494 0.000002145 -0.000002859 4 8 0.000000301 0.000001974 0.000000718 5 7 -0.000000127 -0.000001795 0.000003549 6 7 0.000000088 -0.000000252 -0.000001158 7 7 0.000000094 0.000000228 0.000003738 8 7 0.000000130 -0.000001779 0.000005089 9 7 0.000000467 0.000003299 0.000002893 10 6 0.000000131 0.000000068 -0.000000423 11 6 0.000000092 -0.000000537 -0.000002477 12 6 -0.000000211 -0.000002003 0.000001238 13 6 0.000000213 0.000000696 -0.000000925 14 6 0.000000331 0.000001558 -0.000004026 15 6 -0.000000062 -0.000001550 -0.000001819 16 6 -0.000000283 -0.000001033 -0.000001752 17 6 0.000000175 0.000002809 -0.000001091 18 6 -0.000000185 -0.000001547 -0.000000885 19 6 0.000000064 -0.000000510 -0.000002679 20 6 0.000000352 0.000003288 -0.000001332 21 6 -0.000001111 -0.000002425 0.000003168 22 6 -0.000000355 -0.000003934 -0.000001212 23 6 0.000000244 0.000001660 -0.000002412 24 6 -0.000000076 -0.000000579 0.000000083 25 6 -0.000000668 0.000000167 0.000006103 26 6 -0.000000362 -0.000001892 0.000000494 27 6 0.000000255 0.000001768 0.000000403 28 6 -0.000000126 -0.000000892 0.000001337 29 6 0.000000309 0.000002750 0.000001147 30 6 0.000000220 0.000001420 0.000001353 31 6 -0.000000107 0.000002596 0.000002616 32 1 -0.000000149 -0.000001813 -0.000003395 33 1 -0.000000264 -0.000002028 0.000002015 34 1 -0.000000481 -0.000003557 0.000000523 35 1 0.000000448 0.000002875 -0.000003111 36 1 0.000000372 0.000002236 -0.000004493 37 1 0.000000298 0.000001142 -0.000005535 38 1 0.000000155 0.000002119 0.000002241 39 1 0.000000546 0.000004059 -0.000000095 40 1 -0.000000104 -0.000001832 -0.000003328 41 1 0.000000688 0.000005001 -0.000001154 42 1 -0.000000527 -0.000004213 0.000002515 43 1 -0.000000618 -0.000005264 -0.000000936 44 1 0.000000028 0.000001215 0.000006966 45 1 -0.000000434 -0.000003677 0.000000273 46 1 0.000000356 0.000002757 -0.000000001 47 1 -0.000000271 -0.000001892 0.000001655 48 1 0.000000510 0.000004567 0.000001384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006966 RMS 0.000002143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000079 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 21 29 DE= 8.87D-11 DEPred=-8.08D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 3.34D-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 0 ITU= 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00125 0.00247 0.00284 0.00479 0.00531 Eigenvalues --- 0.00703 0.00984 0.01325 0.01483 0.01516 Eigenvalues --- 0.01566 0.01807 0.01892 0.02030 0.02042 Eigenvalues --- 0.02112 0.02120 0.02132 0.02149 0.02171 Eigenvalues --- 0.02174 0.02196 0.02208 0.02213 0.02230 Eigenvalues --- 0.02239 0.02257 0.02264 0.02274 0.02462 Eigenvalues --- 0.02480 0.02582 0.02879 0.03875 0.03911 Eigenvalues --- 0.04794 0.04968 0.05190 0.05461 0.05628 Eigenvalues --- 0.05671 0.05893 0.05909 0.06142 0.07053 Eigenvalues --- 0.08104 0.08160 0.08425 0.09309 0.12486 Eigenvalues --- 0.14667 0.15078 0.15827 0.15995 0.15999 Eigenvalues --- 0.16003 0.16004 0.16009 0.16011 0.16029 Eigenvalues --- 0.16046 0.16080 0.16180 0.16590 0.17203 Eigenvalues --- 0.17918 0.19343 0.19404 0.20023 0.21934 Eigenvalues --- 0.22493 0.22738 0.23294 0.23825 0.23916 Eigenvalues --- 0.24098 0.24266 0.24679 0.24913 0.24975 Eigenvalues --- 0.25028 0.25313 0.25900 0.26123 0.27054 Eigenvalues --- 0.27887 0.28229 0.29972 0.30540 0.31172 Eigenvalues --- 0.32245 0.32880 0.33681 0.34091 0.34379 Eigenvalues --- 0.34432 0.34521 0.34590 0.34874 0.35333 Eigenvalues --- 0.35365 0.35381 0.35458 0.35550 0.35634 Eigenvalues --- 0.35677 0.35830 0.35927 0.36217 0.36583 Eigenvalues --- 0.37276 0.41294 0.41699 0.42071 0.42383 Eigenvalues --- 0.43316 0.43511 0.45183 0.45208 0.45946 Eigenvalues --- 0.46660 0.46737 0.47075 0.47423 0.47602 Eigenvalues --- 0.48029 0.48453 0.49384 0.50534 0.50640 Eigenvalues --- 0.52390 0.53096 0.54325 0.55540 0.59017 Eigenvalues --- 0.62093 0.62858 1.22248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.41068779D-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= 1.25426075D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31859 -0.00000 0.00000 -0.00000 -0.00000 3.31859 R2 3.23271 0.00000 0.00000 0.00000 0.00000 3.23271 R3 2.56507 -0.00000 0.00000 -0.00000 -0.00000 2.56507 R4 2.53950 -0.00000 0.00000 -0.00000 -0.00000 2.53950 R5 2.66795 0.00000 0.00000 0.00000 0.00000 2.66795 R6 1.84054 0.00000 0.00000 0.00000 0.00000 1.84054 R7 2.57197 0.00000 0.00000 0.00000 0.00000 2.57197 R8 2.73760 0.00000 0.00000 0.00000 0.00000 2.73760 R9 2.54333 0.00000 0.00000 0.00000 0.00000 2.54333 R10 2.45865 0.00000 0.00000 0.00000 0.00000 2.45865 R11 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R12 2.50952 0.00000 0.00000 0.00000 0.00000 2.50952 R13 2.50398 -0.00000 0.00000 -0.00000 -0.00000 2.50398 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.20982 0.00000 0.00000 0.00000 0.00000 2.20982 R16 2.94485 0.00000 0.00000 -0.00000 -0.00000 2.94485 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89036 0.00000 0.00000 0.00000 0.00000 2.89036 R19 2.88155 -0.00000 0.00000 -0.00000 -0.00000 2.88154 R20 2.83713 0.00000 0.00000 0.00000 0.00000 2.83713 R21 2.07108 0.00000 0.00000 0.00000 0.00000 2.07109 R22 2.06696 0.00000 0.00000 0.00000 0.00000 2.06696 R23 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R24 2.63627 0.00000 0.00000 0.00000 0.00000 2.63627 R25 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R29 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R30 2.62877 -0.00000 0.00000 -0.00000 -0.00000 2.62877 R31 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R32 2.60156 -0.00000 0.00000 0.00000 0.00000 2.60156 R33 2.76644 -0.00000 0.00000 -0.00000 -0.00000 2.76644 R34 2.62182 0.00000 0.00000 -0.00000 -0.00000 2.62182 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R39 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65406 -0.00000 0.00000 -0.00000 -0.00000 2.65406 R41 2.65308 -0.00000 0.00000 -0.00000 -0.00000 2.65308 R42 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R43 2.61429 -0.00000 0.00000 -0.00000 -0.00000 2.61429 R44 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R45 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R46 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R47 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R48 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R49 2.65236 -0.00000 0.00000 -0.00000 -0.00000 2.65236 R50 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 R51 2.69013 -0.00000 0.00000 -0.00000 -0.00000 2.69013 A1 1.55765 -0.00000 0.00000 -0.00000 -0.00000 1.55765 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A4 1.91197 -0.00000 0.00000 -0.00000 -0.00000 1.91197 A5 2.26758 0.00000 0.00000 0.00000 0.00000 2.26758 A6 1.95112 0.00000 0.00000 -0.00000 -0.00000 1.95112 A7 1.78003 -0.00000 0.00000 -0.00000 -0.00000 1.78003 A8 1.78526 0.00000 0.00000 0.00000 0.00000 1.78526 A9 1.86450 0.00000 0.00000 0.00000 0.00000 1.86451 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.91490 0.00000 0.00000 0.00000 0.00000 1.91490 A14 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A15 1.93796 -0.00000 0.00000 -0.00000 -0.00000 1.93796 A16 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A17 1.84964 0.00000 0.00000 -0.00000 -0.00000 1.84964 A18 1.92964 0.00000 0.00000 0.00000 0.00000 1.92964 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.87868 -0.00000 0.00000 0.00000 0.00000 1.87868 A21 1.93268 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A40 2.04519 0.00000 0.00000 0.00000 0.00000 2.04519 A41 2.16047 -0.00000 0.00000 -0.00000 -0.00000 2.16047 A42 2.13352 -0.00000 0.00000 -0.00000 -0.00000 2.13352 A43 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 A44 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A45 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A46 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A47 2.20045 -0.00000 0.00000 -0.00000 -0.00000 2.20045 A48 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A49 2.11296 -0.00000 0.00000 -0.00000 -0.00000 2.11296 A50 2.12472 -0.00000 0.00000 -0.00000 -0.00000 2.12472 A51 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A54 1.93150 0.00000 0.00000 0.00000 0.00000 1.93150 A55 2.13627 -0.00000 0.00000 -0.00000 -0.00000 2.13627 A56 2.21537 0.00000 0.00000 0.00000 0.00000 2.21537 A57 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A58 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A59 2.25075 0.00000 0.00000 0.00000 0.00000 2.25075 A60 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 A61 2.08420 -0.00000 0.00000 -0.00000 -0.00000 2.08420 A62 2.13078 0.00000 0.00000 0.00000 0.00000 2.13078 A63 2.12154 -0.00000 0.00000 0.00000 0.00000 2.12154 A64 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A65 2.06985 0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.01577 0.00000 0.00000 0.00000 0.00000 2.01577 A67 2.11539 -0.00000 0.00000 -0.00000 -0.00000 2.11539 A68 2.15200 -0.00000 0.00000 0.00000 0.00000 2.15200 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09742 0.00000 0.00000 0.00000 0.00000 2.09742 A71 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A72 2.11104 0.00000 0.00000 0.00000 0.00000 2.11104 A73 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 A74 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A75 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A76 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A77 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A78 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A79 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A80 2.08941 0.00000 0.00000 0.00000 0.00000 2.08941 A81 2.08807 0.00000 0.00000 -0.00000 -0.00000 2.08807 A82 2.09705 -0.00000 0.00000 -0.00000 -0.00000 2.09705 A83 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A84 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 A85 3.14214 0.00000 0.00000 0.00000 0.00000 3.14215 D1 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D2 -3.12887 -0.00000 0.00000 -0.00000 -0.00000 -3.12887 D3 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00651 D4 -3.13664 0.00000 0.00000 0.00000 0.00000 -3.13664 D5 -2.87720 -0.00000 0.00000 -0.00000 -0.00000 -2.87720 D6 -0.80213 0.00000 0.00000 0.00000 0.00000 -0.80213 D7 1.32126 -0.00000 0.00000 -0.00000 -0.00000 1.32126 D8 3.00397 0.00000 0.00000 0.00000 0.00000 3.00397 D9 0.01615 0.00000 0.00000 0.00000 0.00000 0.01616 D10 -1.03722 0.00000 0.00000 0.00000 0.00000 -1.03722 D11 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0.00000 0.00000 0.00000 1.25159 D48 -3.05360 0.00000 0.00000 0.00000 0.00000 -3.05359 D49 0.07756 0.00000 0.00000 0.00000 0.00000 0.07757 D50 1.17543 0.00000 0.00000 0.00000 0.00000 1.17543 D51 -1.97660 -0.00000 0.00000 0.00000 0.00000 -1.97660 D52 -0.94811 -0.00000 0.00000 0.00000 0.00000 -0.94811 D53 2.18305 -0.00000 0.00000 0.00000 0.00000 2.18305 D54 1.11762 0.00000 0.00000 0.00000 0.00000 1.11762 D55 -0.98087 0.00000 0.00000 0.00000 0.00000 -0.98087 D56 -3.07425 0.00000 0.00000 0.00000 0.00000 -3.07425 D57 -1.06698 0.00000 0.00000 0.00000 0.00000 -1.06698 D58 3.11772 0.00000 0.00000 0.00000 0.00000 3.11772 D59 1.02433 0.00000 0.00000 0.00000 0.00000 1.02433 D60 -3.13156 -0.00000 0.00000 0.00000 0.00000 -3.13156 D61 1.05314 -0.00000 0.00000 0.00000 0.00000 1.05314 D62 -1.04025 -0.00000 0.00000 0.00000 0.00000 -1.04025 D63 1.78113 0.00000 0.00000 -0.00000 -0.00000 1.78112 D64 -1.35511 0.00000 0.00000 -0.00000 -0.00000 -1.35511 D65 -2.32866 -0.00000 0.00000 -0.00000 -0.00000 -2.32866 D66 0.81829 -0.00000 0.00000 -0.00000 -0.00000 0.81829 D67 -0.24685 -0.00000 0.00000 -0.00000 -0.00000 -0.24686 D68 2.90010 0.00000 0.00000 -0.00000 -0.00000 2.90010 D69 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D70 3.12845 0.00000 0.00000 -0.00000 -0.00000 3.12845 D71 -3.13144 -0.00000 0.00000 -0.00000 -0.00000 -3.13144 D72 -0.00317 0.00000 0.00000 -0.00000 -0.00000 -0.00317 D73 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D74 0.01654 0.00000 0.00000 0.00000 0.00000 0.01654 D75 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D76 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D77 3.13224 0.00000 0.00000 0.00000 0.00000 3.13224 D78 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D79 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D80 -3.13561 -0.00000 0.00000 -0.00000 -0.00000 -3.13561 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D83 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D84 -0.00508 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0.00000 0.00000 -0.00189 D103 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D104 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D105 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D106 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D108 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D109 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D110 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D111 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D113 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D114 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D115 3.14066 -0.00000 0.00000 -0.00000 -0.00000 3.14066 D116 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D117 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D120 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D122 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D123 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D124 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.826211D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759286 -1.459887 2.590192 2 9 0 -3.560353 -1.039141 1.722538 3 9 0 -6.949741 -0.992262 -1.515110 4 8 0 -0.808376 0.394025 -1.199175 5 7 0 -2.252352 1.997067 0.863503 6 7 0 1.599776 -1.024739 0.196919 7 7 0 -2.028302 2.789273 -0.220294 8 7 0 -3.933412 3.411142 0.844835 9 7 0 8.791487 0.594485 -1.732715 10 6 0 -1.523174 -0.147209 -0.108594 11 6 0 -0.842849 -1.502970 0.248511 12 6 0 -1.423927 0.829575 1.085623 13 6 0 -2.986158 -0.387310 -0.484683 14 6 0 -0.759376 -2.411971 -0.972927 15 6 0 0.516132 -1.311739 0.857306 16 6 0 -3.939135 -0.820217 0.437599 17 6 0 -3.440622 -0.167957 -1.786932 18 6 0 2.688561 -0.896584 1.031523 19 6 0 -5.272234 -1.030555 0.126403 20 6 0 -4.767855 -0.366639 -2.153119 21 6 0 -3.394339 2.373505 1.468102 22 6 0 2.415723 -1.096016 2.366083 23 6 0 -5.662151 -0.795903 -1.184247 24 6 0 3.996687 -0.576527 0.457513 25 6 0 -3.065689 3.617164 -0.175989 26 6 0 5.137801 -0.432937 1.263594 27 6 0 4.128395 -0.406775 -0.929901 28 6 0 6.368770 -0.132335 0.708426 29 6 0 5.355111 -0.106117 -1.497322 30 6 0 6.488553 0.033662 -0.681372 31 6 0 7.752927 0.341837 -1.258349 32 1 0 -1.482696 -1.971545 1.004941 33 1 0 -0.383329 1.149321 1.191892 34 1 0 -1.748655 0.370446 2.020195 35 1 0 -0.117403 -1.966333 -1.734133 36 1 0 -1.750829 -2.572546 -1.404075 37 1 0 -0.343859 -3.383660 -0.697220 38 1 0 -1.065016 1.331075 -1.267655 39 1 0 -2.719146 0.163033 -2.526296 40 1 0 -5.976121 -1.362172 0.879350 41 1 0 -5.108978 -0.194193 -3.167142 42 1 0 -3.776611 1.873285 2.347367 43 1 0 3.089521 -1.059498 3.210245 44 1 0 -3.187670 4.401878 -0.909397 45 1 0 5.064942 -0.557279 2.339560 46 1 0 3.248825 -0.515180 -1.555000 47 1 0 7.243364 -0.024105 1.340989 48 1 0 5.446096 0.022348 -2.570783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425961 0.000000 3 F 8.746501 4.687485 0.000000 4 O 4.500429 4.261895 6.303806 0.000000 5 N 4.899179 3.415752 6.054696 2.984870 0.000000 6 N 2.573622 5.380952 8.719308 3.124286 4.941106 7 N 5.807310 4.558347 6.340120 2.860706 1.361031 8 N 6.985315 4.551325 5.835885 4.800711 2.196798 9 N 9.350093 12.929635 15.822496 9.616768 11.431272 10 C 3.770437 2.880743 5.669218 1.411821 2.464669 11 C 2.837634 3.126135 6.376936 2.386540 3.822980 12 C 3.503111 2.908965 6.373188 2.406015 1.448676 13 C 4.963228 2.372005 4.139775 2.421512 2.835724 14 C 3.988561 4.122580 6.374179 2.815530 5.004105 15 C 1.756123 4.176202 7.840261 2.982124 4.314248 16 C 5.207495 1.357377 3.592551 3.735648 3.311151 17 C 6.202220 3.617966 3.614869 2.754996 3.622723 18 C 2.543395 6.288620 9.969521 4.343990 5.728356 19 C 6.529458 2.340568 2.347352 4.869559 4.339296 20 C 7.365018 4.114735 2.357772 4.143198 4.584198 21 C 5.762516 3.426143 5.733135 4.209502 1.345875 22 C 1.710675 6.010896 10.138360 5.032504 5.797916 23 C 7.478110 3.595291 1.343844 4.997527 4.860111 24 C 3.976104 7.676141 11.130515 5.174477 6.770428 25 C 6.932434 5.052749 6.174619 4.065832 2.089683 26 C 4.688911 8.731323 12.415423 6.488923 7.789696 27 C 4.985077 8.157951 11.109022 5.008543 7.050439 28 C 6.063806 10.021886 13.530200 7.444959 8.881562 29 C 6.297783 9.524889 12.336732 6.190929 8.238347 30 C 6.764489 10.387983 13.503162 7.324149 9.090930 31 C 8.183427 11.780623 14.765303 8.561666 10.360871 32 H 2.793081 2.387672 6.099035 3.302840 4.045028 33 H 3.173134 3.894154 7.418356 2.543293 2.078404 34 H 3.156705 2.314689 6.434800 3.353956 2.058529 35 H 4.441268 4.966101 6.904899 2.516926 5.197524 36 H 4.846943 3.924464 5.434916 3.119415 5.125895 37 H 3.965464 4.658093 7.072864 3.839094 5.918650 38 H 5.099072 4.559154 6.331597 0.973969 2.528863 39 H 6.396235 4.495046 4.500571 2.337873 3.882307 40 H 6.949982 2.579003 2.611170 5.840384 5.015097 41 H 8.317777 5.198187 2.598948 4.765929 5.404446 42 H 5.634125 2.986537 5.761844 4.855572 2.130854 43 H 2.444334 6.814286 11.095958 6.062121 6.586759 44 H 7.885802 6.055631 6.604303 4.669892 3.130672 45 H 4.406380 8.660751 12.625383 6.922679 7.889627 46 H 4.926753 7.575070 10.209796 4.173026 6.513331 47 H 6.757606 10.858000 14.509957 8.453271 9.720172 48 H 7.127333 10.033717 12.482014 6.413882 8.657941 6 7 8 9 10 6 N 0.000000 7 N 5.280501 0.000000 8 N 7.121306 2.269508 0.000000 9 N 7.620111 11.143265 13.285345 0.000000 10 C 3.258253 2.981704 4.402288 10.468052 0.000000 11 C 2.489535 4.477547 5.835725 10.057088 1.558350 12 C 3.656645 2.431276 3.608322 10.599669 1.545998 13 C 4.679923 3.328374 4.134387 11.884210 1.529514 14 C 2.976332 5.406438 6.876585 10.041666 2.541576 15 C 1.301062 4.945065 6.488776 8.878255 2.539264 16 C 5.547909 4.136729 4.250915 12.991551 2.566736 17 C 5.484100 3.632384 4.469787 12.255969 2.548305 18 C 1.377839 6.115667 7.902018 6.863674 4.427204 19 C 6.872373 5.023383 4.694386 14.278842 3.858882 20 C 6.819273 4.604427 4.894452 13.599862 3.841378 21 C 6.172936 2.211244 1.325048 12.724170 3.513008 22 C 2.318646 6.444701 7.933485 7.765842 4.747543 23 C 7.395645 5.194954 4.980456 14.530714 4.325386 24 C 2.452343 6.934588 8.884706 5.399860 5.565398 25 C 6.591880 1.327983 1.355534 12.335015 4.068710 26 C 3.742412 7.996099 9.860995 4.835585 6.806844 27 C 2.836463 6.973033 9.094994 4.836472 5.716831 28 C 4.878661 8.939190 10.895402 3.515253 7.934136 29 C 4.221002 8.032986 10.204581 3.514959 7.017197 30 C 5.078558 8.963414 11.061376 2.592943 8.034211 31 C 6.468895 10.136071 12.264360 1.169386 9.359869 32 H 3.324300 4.946137 5.916500 10.937921 2.137709 33 H 3.106317 2.718391 4.223669 9.645642 2.161365 34 H 4.059909 3.308884 3.924343 11.190582 2.202396 35 H 2.750321 5.344065 7.080272 9.269635 2.815632 36 H 4.023113 5.497948 6.754687 11.012653 2.759050 37 H 3.184605 6.416378 7.837868 10.017606 3.494550 38 H 3.846550 2.037456 4.125166 9.894923 1.933561 39 H 5.242117 3.562590 4.836236 11.546021 2.715122 40 H 7.614052 5.833437 5.192146 15.123943 4.720266 41 H 7.550768 5.203418 5.520540 13.996519 4.713271 42 H 6.475221 3.238595 2.155735 13.275522 3.897706 43 H 3.361648 7.264554 8.654674 7.725344 5.755338 44 H 7.320637 2.102259 2.148260 12.596598 4.909789 45 H 4.100830 8.250234 9.947510 5.638894 7.040233 46 H 2.459316 6.367803 8.529932 5.655444 4.999946 47 H 5.844677 9.814096 11.703308 3.496713 8.886430 48 H 4.852911 8.309471 10.541611 3.495903 7.393365 11 12 13 14 15 11 C 0.000000 12 C 2.545423 0.000000 13 C 2.525083 2.527299 0.000000 14 C 1.524848 3.897035 3.048966 0.000000 15 C 1.501343 2.898479 3.862841 2.487405 0.000000 16 C 3.176302 3.077015 1.395055 3.825459 4.501906 17 C 3.560016 3.648795 1.396606 3.589886 4.894501 18 C 3.667652 4.460393 5.895818 4.266437 2.218592 19 C 4.456179 4.380600 2.452209 4.845897 5.841101 20 C 4.739699 4.806479 2.441014 4.652326 6.154380 21 C 4.798392 2.532298 3.406183 5.983514 5.407946 22 C 3.907431 4.482230 6.148939 4.791866 2.435445 23 C 5.077244 5.075139 2.795939 5.166578 6.527266 24 C 4.931844 5.635130 7.048663 5.294823 3.579753 25 C 5.597945 3.472420 4.017142 6.504203 6.179905 26 C 6.159833 6.684451 8.310070 6.610243 4.721990 27 C 5.225282 6.034831 7.128497 5.283273 4.130558 28 C 7.355108 7.860895 9.434150 7.670343 5.972146 29 C 6.588918 7.314538 8.407216 6.555830 5.514844 30 C 7.548203 8.146354 9.486098 7.654972 6.312483 31 C 8.919714 9.484025 10.791578 8.951214 7.718905 32 H 1.095971 2.802898 2.643705 2.151541 2.110084 33 H 2.852328 1.093789 3.456423 4.184573 2.641551 34 H 2.732954 1.090721 2.894827 4.204676 3.051445 35 H 2.161447 4.180327 3.504882 1.090943 2.746892 36 H 2.167823 4.228462 2.673308 1.093001 3.441306 37 H 2.163421 4.700684 4.000629 1.092176 2.729284 38 H 3.221790 2.432744 2.693823 3.767052 3.741651 39 H 3.741071 3.894590 2.131281 3.589471 4.908232 40 H 5.173806 5.056558 3.427947 5.634486 6.492487 41 H 5.619559 5.719591 3.426259 5.352771 7.006208 42 H 4.940775 2.866435 3.708856 6.204150 5.549081 43 H 4.942881 5.334212 7.142702 5.843126 3.496037 44 H 6.458031 4.455586 4.812205 7.233892 7.034543 45 H 6.337887 6.752861 8.533783 6.952347 4.843341 46 H 4.579320 5.533160 6.327475 4.472393 3.731130 47 H 8.292611 8.712974 10.397505 8.666024 6.866411 48 H 7.058743 7.824202 8.696123 6.854702 6.151107 16 17 18 19 20 16 C 0.000000 17 C 2.371181 0.000000 18 C 6.654692 6.785387 0.000000 19 C 1.385004 2.785628 8.013204 0.000000 20 C 2.757595 1.391083 8.125326 2.427221 0.000000 21 C 3.399794 4.129942 6.919953 4.112697 4.744279 22 C 6.646754 7.239172 1.376685 8.007817 8.518155 23 C 2.366381 2.385945 8.640264 1.387408 1.386631 24 C 7.939588 7.779333 1.463939 9.285939 9.147493 25 C 4.563962 4.130721 7.412381 5.153792 4.762048 26 C 9.122666 9.108528 2.503519 10.489003 10.478566 27 C 8.193048 7.621126 2.481979 9.480332 8.980041 28 C 10.334381 10.121870 3.772586 11.690103 11.500771 29 C 9.520340 8.800717 3.759040 10.790344 10.147530 30 C 10.522257 9.992569 4.270750 11.836433 11.359269 31 C 11.871433 11.217613 5.694296 13.170262 12.572689 32 H 2.771557 3.857585 4.307625 4.002235 4.831287 33 H 4.134223 4.467176 3.694313 5.457886 5.719380 34 H 2.953048 4.200815 4.719292 4.238498 5.203404 35 H 4.542647 3.778985 4.082481 5.559636 4.935713 36 H 3.354267 2.963787 5.333776 4.137680 3.811763 37 H 4.559065 4.595450 4.285985 5.523073 5.549216 38 H 3.974483 2.856616 4.933358 5.022089 4.168609 39 H 3.352586 1.084777 6.559280 3.870364 2.148725 40 H 2.153641 3.868328 8.678516 1.082755 3.412750 41 H 3.841172 2.165428 8.883904 3.401998 1.083672 42 H 3.305840 4.622985 7.155561 3.949919 5.123886 43 H 7.559552 8.270997 2.221292 8.912343 9.538557 44 H 5.445124 4.660198 8.146837 5.910128 5.175189 45 H 9.206519 9.461719 2.733729 10.582025 10.812233 46 H 7.465271 6.702467 2.673849 8.700641 8.040333 47 H 11.247142 11.133380 4.647927 12.614608 12.513812 48 H 9.891555 8.923251 4.628720 11.102523 10.229885 21 22 23 24 25 21 C 0.000000 22 C 6.826475 0.000000 23 C 4.714136 8.828757 0.000000 24 C 8.021922 2.532183 9.799829 0.000000 25 C 2.087519 7.663033 5.218559 8.238053 0.000000 26 C 8.984172 3.010792 11.079830 1.404467 9.261370 27 C 8.370896 3.777804 9.801577 1.403952 8.277398 28 C 10.108146 4.393527 12.196950 2.426323 10.190679 29 C 9.565308 4.954371 11.043273 2.426516 9.301538 30 C 10.381072 5.210671 12.189367 2.806918 10.216674 31 C 11.654301 6.609816 13.463441 4.230475 11.355250 32 H 4.769524 4.221011 4.862357 5.680615 5.927405 33 H 3.262070 3.775573 6.107037 4.764703 3.893123 34 H 2.650533 4.428566 5.190787 6.028904 4.135091 35 H 6.310849 4.897546 5.693550 4.864217 6.503510 36 H 5.950962 5.809852 4.301538 6.362667 6.445895 37 H 6.865785 4.715128 5.934468 5.296578 7.529381 38 H 3.741226 5.586624 5.066028 5.677674 3.228100 39 H 4.614898 7.203295 3.373712 7.385965 4.192261 40 H 4.579030 8.526680 2.162792 10.012596 5.863288 41 H 5.569431 9.383549 2.144744 9.808029 5.258181 42 H 1.081415 6.867466 4.811665 8.366437 3.148627 43 H 7.540623 1.080716 9.796571 2.938323 8.439452 44 H 3.132014 8.506093 5.763291 8.846916 1.080991 45 H 8.994907 2.703572 11.293568 2.164172 9.479510 46 H 7.849539 4.050471 8.923102 2.147852 7.671442 47 H 10.905292 5.050339 13.172881 3.409782 11.037963 48 H 9.999691 5.899707 11.224312 3.410281 9.545063 26 27 28 29 30 26 C 0.000000 27 C 2.414747 0.000000 28 C 1.383422 2.789034 0.000000 29 C 2.788671 1.384627 2.427656 0.000000 30 C 2.413532 2.413730 1.404792 1.403568 0.000000 31 C 3.714748 3.715579 2.451313 2.450978 1.423557 32 H 6.801853 6.138116 8.069457 7.516431 8.390787 33 H 5.743828 5.222939 6.889645 6.460470 7.209477 34 H 6.974321 6.621696 8.238089 7.941254 8.675453 35 H 6.241382 4.594107 7.169385 5.784885 6.981901 36 H 7.690748 6.283365 8.737572 7.522389 8.671910 37 H 6.526879 5.377456 7.589884 6.622741 7.639384 38 H 6.927763 5.486868 7.829919 6.583030 7.686573 39 H 8.743573 7.054217 9.650952 8.144007 9.391603 40 H 11.159319 10.309579 12.407177 11.645731 12.639316 41 H 11.166240 9.506814 12.114560 10.596849 11.863123 42 H 9.271460 8.855974 10.470787 10.103860 10.859606 43 H 2.894388 4.318115 4.227553 5.310651 5.281392 44 H 9.869691 8.754905 10.700559 9.677126 10.618973 45 H 1.085575 3.404283 2.130995 3.874197 3.391446 46 H 3.394034 1.084502 3.873464 2.146416 3.400043 47 H 2.146282 3.873811 1.084788 3.410020 2.159403 48 H 3.873599 2.147784 3.410053 1.084943 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.786263 0.000000 33 H 8.535476 3.314116 0.000000 34 H 10.051354 2.566398 1.776752 0.000000 35 H 8.215602 3.060487 4.282481 4.713438 0.000000 36 H 9.941641 2.497289 4.739345 4.515178 1.773277 37 H 8.930405 2.487643 4.911030 4.842635 1.770674 38 H 8.873262 4.030689 2.558731 3.492869 3.462438 39 H 10.550070 4.307536 4.500414 4.653542 3.454098 40 H 13.998577 4.536296 6.138779 4.709031 6.443592 41 H 13.013816 5.806477 6.567951 6.206372 5.487241 42 H 12.176894 4.674064 3.656995 2.545225 6.692616 43 H 6.609041 5.157554 4.584027 5.183522 5.962683 44 H 11.674859 6.869654 4.781095 5.187072 7.117643 45 H 4.580242 6.830294 5.823510 6.883877 6.740705 46 H 4.594498 5.573292 4.848558 6.208152 3.670071 47 H 2.673972 8.947043 7.717875 9.026261 8.210330 48 H 2.673204 8.047954 7.029223 8.541820 5.967190 36 37 38 39 40 36 H 0.000000 37 H 1.771190 0.000000 38 H 3.965755 4.803560 0.000000 39 H 3.111337 4.643979 2.384249 0.000000 40 H 4.952992 6.188244 5.998514 4.953036 0.000000 41 H 4.476845 6.243363 4.721030 2.499918 4.300024 42 H 6.159750 6.977734 4.551387 5.272171 4.178649 43 H 6.856402 5.697202 6.559467 8.254883 9.365391 44 H 7.138054 8.291374 3.750178 4.560886 6.648259 45 H 8.033108 6.816567 7.358958 9.208009 11.166250 46 H 5.408518 4.676680 4.701111 6.084412 9.578261 47 H 9.742968 8.544405 8.813099 10.688429 13.295049 48 H 7.738890 6.973859 6.767975 8.166576 12.011968 41 42 43 44 45 41 H 0.000000 42 H 6.038169 0.000000 43 H 10.422821 7.515952 0.000000 44 H 5.469251 4.164990 9.284460 0.000000 45 H 11.574292 9.169556 2.216440 10.161425 0.000000 46 H 8.517917 8.383912 4.798877 8.125437 4.297400 47 H 13.150382 11.227320 4.671249 11.552490 2.454983 48 H 10.574126 10.614730 6.335939 9.822545 4.959104 46 47 48 46 H 0.000000 47 H 4.958251 0.000000 48 H 2.479668 4.305147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935938 0.0606040 0.0594383 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2046793731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3418 3125. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1488. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 1351 250. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829683 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000361 -0.000004379 -0.000002147 2 9 -0.000000360 -0.000003096 -0.000002326 3 9 0.000000244 0.000002116 -0.000002926 4 8 0.000000113 0.000001930 0.000000704 5 7 -0.000000347 -0.000001475 0.000002802 6 7 -0.000000051 -0.000000316 -0.000001305 7 7 -0.000000228 0.000000197 0.000004970 8 7 -0.000000744 -0.000001550 0.000005098 9 7 0.000000201 0.000003366 0.000003070 10 6 -0.000000068 0.000000025 -0.000000302 11 6 -0.000000075 -0.000000484 -0.000002525 12 6 -0.000000408 -0.000001817 0.000001363 13 6 -0.000000030 0.000000532 -0.000001220 14 6 0.000000307 0.000001537 -0.000004017 15 6 -0.000000191 -0.000001385 -0.000001871 16 6 0.000000132 -0.000000961 -0.000002181 17 6 0.000000543 0.000002758 -0.000000511 18 6 -0.000000238 -0.000001677 -0.000000650 19 6 0.000000075 -0.000000543 -0.000002515 20 6 0.000000547 0.000003356 -0.000001459 21 6 0.000000040 -0.000002951 0.000003680 22 6 -0.000000466 -0.000003832 -0.000001048 23 6 0.000000249 0.000001630 -0.000002273 24 6 -0.000000061 -0.000000585 0.000000040 25 6 0.000000140 0.000000033 0.000005323 26 6 -0.000000107 -0.000001859 0.000000586 27 6 0.000000162 0.000001749 0.000000267 28 6 -0.000000139 -0.000000867 0.000001293 29 6 0.000000281 0.000002780 0.000001067 30 6 0.000000069 0.000001478 0.000001744 31 6 0.000000475 0.000002464 0.000002208 32 1 -0.000000046 -0.000001786 -0.000003466 33 1 -0.000000398 -0.000002074 0.000002045 34 1 -0.000000392 -0.000003471 0.000000388 35 1 0.000000461 0.000002866 -0.000003151 36 1 0.000000474 0.000002228 -0.000004464 37 1 0.000000330 0.000001103 -0.000005570 38 1 0.000000234 0.000001987 0.000002147 39 1 0.000000459 0.000004045 -0.000000075 40 1 -0.000000150 -0.000001843 -0.000003321 41 1 0.000000623 0.000005005 -0.000001229 42 1 -0.000000626 -0.000004148 0.000002612 43 1 -0.000000619 -0.000005250 -0.000000959 44 1 -0.000000115 0.000001425 0.000006852 45 1 -0.000000474 -0.000003693 0.000000308 46 1 0.000000327 0.000002746 -0.000000007 47 1 -0.000000309 -0.000001894 0.000001629 48 1 0.000000518 0.000004580 0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006852 RMS 0.000002140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000064 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 21 30 DE= -9.69D-11 DEPred=-4.83D-12 R= 2.01D+01 Trust test= 2.01D+01 RLast= 2.06D-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= 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00125 0.00246 0.00290 0.00476 0.00534 Eigenvalues --- 0.00686 0.00983 0.01331 0.01481 0.01513 Eigenvalues --- 0.01565 0.01807 0.01892 0.02030 0.02042 Eigenvalues --- 0.02111 0.02119 0.02132 0.02148 0.02171 Eigenvalues --- 0.02174 0.02197 0.02208 0.02213 0.02230 Eigenvalues --- 0.02239 0.02257 0.02264 0.02274 0.02464 Eigenvalues --- 0.02494 0.02587 0.02882 0.03899 0.03987 Eigenvalues --- 0.04796 0.04973 0.05221 0.05465 0.05629 Eigenvalues --- 0.05671 0.05893 0.05987 0.06161 0.07050 Eigenvalues --- 0.08056 0.08164 0.08431 0.09309 0.12466 Eigenvalues --- 0.14668 0.15072 0.15812 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16031 Eigenvalues --- 0.16043 0.16069 0.16171 0.16608 0.17276 Eigenvalues --- 0.17988 0.19329 0.19373 0.19989 0.21936 Eigenvalues --- 0.22491 0.22748 0.23307 0.23832 0.23957 Eigenvalues --- 0.24040 0.24279 0.24668 0.24925 0.24974 Eigenvalues --- 0.25028 0.25311 0.25914 0.26118 0.26989 Eigenvalues --- 0.27876 0.28217 0.29966 0.30606 0.31121 Eigenvalues --- 0.32174 0.32850 0.33773 0.34105 0.34374 Eigenvalues --- 0.34453 0.34523 0.34582 0.34874 0.35331 Eigenvalues --- 0.35369 0.35384 0.35451 0.35554 0.35639 Eigenvalues --- 0.35684 0.35847 0.35930 0.36187 0.36650 Eigenvalues --- 0.37378 0.41276 0.41645 0.42012 0.42359 Eigenvalues --- 0.43294 0.43560 0.45199 0.45345 0.45925 Eigenvalues --- 0.46538 0.46722 0.47067 0.47335 0.47505 Eigenvalues --- 0.48041 0.48414 0.49333 0.50247 0.50830 Eigenvalues --- 0.52407 0.53128 0.54326 0.55426 0.58888 Eigenvalues --- 0.62108 0.62901 1.22233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.26295915D-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= 1.25497673D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31859 0.00000 0.00000 0.00000 0.00000 3.31859 R2 3.23271 -0.00000 0.00000 -0.00000 -0.00000 3.23271 R3 2.56507 -0.00000 0.00000 -0.00000 -0.00000 2.56507 R4 2.53950 0.00000 0.00000 0.00000 0.00000 2.53950 R5 2.66795 -0.00000 0.00000 -0.00000 -0.00000 2.66795 R6 1.84054 -0.00000 0.00000 -0.00000 -0.00000 1.84054 R7 2.57197 -0.00000 0.00000 -0.00000 -0.00000 2.57197 R8 2.73760 -0.00000 0.00000 -0.00000 -0.00000 2.73760 R9 2.54333 -0.00000 0.00000 -0.00000 -0.00000 2.54333 R10 2.45865 0.00000 0.00000 0.00000 0.00000 2.45865 R11 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R12 2.50952 -0.00000 0.00000 -0.00000 -0.00000 2.50952 R13 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.20982 -0.00000 0.00000 -0.00000 -0.00000 2.20982 R16 2.94485 0.00000 0.00000 0.00000 0.00000 2.94485 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89036 -0.00000 0.00000 -0.00000 -0.00000 2.89036 R19 2.88154 0.00000 0.00000 0.00000 0.00000 2.88155 R20 2.83713 0.00000 0.00000 -0.00000 -0.00000 2.83713 R21 2.07109 -0.00000 0.00000 -0.00000 -0.00000 2.07108 R22 2.06696 -0.00000 0.00000 -0.00000 -0.00000 2.06696 R23 2.06116 -0.00000 0.00000 -0.00000 -0.00000 2.06116 R24 2.63627 -0.00000 0.00000 -0.00000 -0.00000 2.63627 R25 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R29 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R30 2.62877 0.00000 0.00000 0.00000 0.00000 2.62877 R31 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R32 2.60156 0.00000 0.00000 0.00000 0.00000 2.60156 R33 2.76644 0.00000 0.00000 0.00000 0.00000 2.76644 R34 2.62182 0.00000 0.00000 0.00000 0.00000 2.62182 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R39 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R40 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R41 2.65308 0.00000 0.00000 0.00000 0.00000 2.65308 R42 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R43 2.61429 -0.00000 0.00000 -0.00000 -0.00000 2.61429 R44 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R45 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R46 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R47 2.65467 0.00000 0.00000 -0.00000 -0.00000 2.65467 R48 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R49 2.65236 0.00000 0.00000 0.00000 0.00000 2.65236 R50 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R51 2.69013 0.00000 0.00000 0.00000 0.00000 2.69013 A1 1.55765 0.00000 0.00000 0.00000 0.00000 1.55765 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A4 1.91197 0.00000 0.00000 0.00000 0.00000 1.91197 A5 2.26758 -0.00000 0.00000 -0.00000 -0.00000 2.26758 A6 1.95112 -0.00000 0.00000 -0.00000 -0.00000 1.95112 A7 1.78003 0.00000 0.00000 0.00000 0.00000 1.78003 A8 1.78526 -0.00000 0.00000 -0.00000 -0.00000 1.78526 A9 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A12 1.92265 -0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.91490 -0.00000 0.00000 0.00000 0.00000 1.91490 A14 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A15 1.93796 0.00000 0.00000 0.00000 0.00000 1.93796 A16 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A17 1.84964 -0.00000 0.00000 0.00000 0.00000 1.84964 A18 1.92964 -0.00000 0.00000 -0.00000 -0.00000 1.92964 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.87868 0.00000 0.00000 -0.00000 -0.00000 1.87868 A21 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A22 1.90006 -0.00000 0.00000 -0.00000 -0.00000 1.90006 A23 1.87587 -0.00000 0.00000 -0.00000 -0.00000 1.87587 A24 1.89739 -0.00000 0.00000 -0.00000 -0.00000 1.89739 A25 1.95714 -0.00000 0.00000 -0.00000 -0.00000 1.95714 A26 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A27 2.14070 0.00000 0.00000 0.00000 0.00000 2.14070 A28 2.11282 -0.00000 0.00000 -0.00000 -0.00000 2.11282 A29 2.02962 0.00000 0.00000 -0.00000 -0.00000 2.02962 A30 1.92582 0.00000 0.00000 0.00000 0.00000 1.92582 A31 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A32 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A33 1.89501 -0.00000 0.00000 -0.00000 -0.00000 1.89501 A34 1.89198 -0.00000 0.00000 -0.00000 -0.00000 1.89198 A35 1.89017 -0.00000 0.00000 -0.00000 -0.00000 1.89017 A36 1.98684 -0.00000 0.00000 -0.00000 -0.00000 1.98684 A37 2.11148 0.00000 0.00000 0.00000 0.00000 2.11148 A38 2.18486 -0.00000 0.00000 0.00000 0.00000 2.18486 A39 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A40 2.04519 -0.00000 0.00000 -0.00000 -0.00000 2.04519 A41 2.16047 0.00000 0.00000 0.00000 0.00000 2.16047 A42 2.13352 0.00000 0.00000 0.00000 0.00000 2.13352 A43 2.05673 -0.00000 0.00000 0.00000 0.00000 2.05673 A44 2.09292 -0.00000 0.00000 -0.00000 -0.00000 2.09292 A45 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A46 2.08166 -0.00000 0.00000 -0.00000 -0.00000 2.08166 A47 2.20045 -0.00000 0.00000 -0.00000 -0.00000 2.20045 A48 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 A49 2.11296 0.00000 0.00000 0.00000 0.00000 2.11296 A50 2.12472 -0.00000 0.00000 -0.00000 -0.00000 2.12472 A51 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A54 1.93150 -0.00000 0.00000 -0.00000 -0.00000 1.93150 A55 2.13627 0.00000 0.00000 0.00000 0.00000 2.13627 A56 2.21537 -0.00000 0.00000 -0.00000 -0.00000 2.21537 A57 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A58 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A59 2.25075 0.00000 0.00000 0.00000 0.00000 2.25075 A60 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 A61 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A62 2.13078 -0.00000 0.00000 -0.00000 -0.00000 2.13078 A63 2.12154 0.00000 0.00000 0.00000 0.00000 2.12154 A64 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A65 2.06985 -0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.01577 -0.00000 0.00000 -0.00000 -0.00000 2.01577 A67 2.11539 0.00000 0.00000 0.00000 0.00000 2.11539 A68 2.15200 0.00000 0.00000 -0.00000 -0.00000 2.15200 A69 2.11162 0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09742 -0.00000 0.00000 -0.00000 -0.00000 2.09742 A71 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A72 2.11104 -0.00000 0.00000 -0.00000 -0.00000 2.11104 A73 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A74 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A75 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A76 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A77 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A78 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A79 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A80 2.08941 0.00000 0.00000 0.00000 0.00000 2.08941 A81 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A82 2.09705 0.00000 0.00000 -0.00000 -0.00000 2.09705 A83 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A84 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A85 3.14215 -0.00000 0.00000 -0.00000 -0.00000 3.14214 D1 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D2 -3.12887 0.00000 0.00000 -0.00000 -0.00000 -3.12887 D3 -0.00651 -0.00000 0.00000 -0.00000 -0.00000 -0.00651 D4 -3.13664 -0.00000 0.00000 -0.00000 -0.00000 -3.13664 D5 -2.87720 -0.00000 0.00000 0.00000 0.00000 -2.87720 D6 -0.80213 -0.00000 0.00000 0.00000 0.00000 -0.80213 D7 1.32126 0.00000 0.00000 0.00000 0.00000 1.32126 D8 3.00397 -0.00000 0.00000 -0.00000 -0.00000 3.00397 D9 0.01616 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D10 -1.03722 -0.00000 0.00000 -0.00000 -0.00000 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0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D122 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D123 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D124 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.645385D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759285 -1.459889 2.590192 2 9 0 -3.560353 -1.039143 1.722539 3 9 0 -6.949743 -0.992266 -1.515107 4 8 0 -0.808379 0.394023 -1.199177 5 7 0 -2.252350 1.997068 0.863501 6 7 0 1.599775 -1.024738 0.196919 7 7 0 -2.028298 2.789274 -0.220295 8 7 0 -3.933408 3.411147 0.844834 9 7 0 8.791488 0.594488 -1.732712 10 6 0 -1.523176 -0.147210 -0.108595 11 6 0 -0.842850 -1.502971 0.248510 12 6 0 -1.423927 0.829575 1.085622 13 6 0 -2.986160 -0.387312 -0.484682 14 6 0 -0.759375 -2.411972 -0.972928 15 6 0 0.516131 -1.311738 0.857305 16 6 0 -3.939136 -0.820219 0.437600 17 6 0 -3.440625 -0.167959 -1.786931 18 6 0 2.688560 -0.896584 1.031524 19 6 0 -5.272235 -1.030558 0.126404 20 6 0 -4.767857 -0.366642 -2.153118 21 6 0 -3.394334 2.373510 1.468102 22 6 0 2.415722 -1.096016 2.366083 23 6 0 -5.662153 -0.795906 -1.184245 24 6 0 3.996686 -0.576526 0.457514 25 6 0 -3.065684 3.617167 -0.175992 26 6 0 5.137802 -0.432941 1.263594 27 6 0 4.128394 -0.406770 -0.929900 28 6 0 6.368770 -0.132338 0.708427 29 6 0 5.355110 -0.106112 -1.497320 30 6 0 6.488552 0.033663 -0.681371 31 6 0 7.752927 0.341838 -1.258347 32 1 0 -1.482696 -1.971547 1.004939 33 1 0 -0.383328 1.149319 1.191890 34 1 0 -1.748655 0.370448 2.020194 35 1 0 -0.117403 -1.966332 -1.734134 36 1 0 -1.750827 -2.572548 -1.404076 37 1 0 -0.343856 -3.383659 -0.697222 38 1 0 -1.065018 1.331073 -1.267659 39 1 0 -2.719150 0.163032 -2.526296 40 1 0 -5.976122 -1.362176 0.879352 41 1 0 -5.108982 -0.194196 -3.167141 42 1 0 -3.776606 1.873292 2.347368 43 1 0 3.089519 -1.059497 3.210245 44 1 0 -3.187664 4.401881 -0.909400 45 1 0 5.064942 -0.557287 2.339560 46 1 0 3.248823 -0.515172 -1.554999 47 1 0 7.243364 -0.024112 1.340990 48 1 0 5.446095 0.022356 -2.570781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425960 0.000000 3 F 8.746501 4.687485 0.000000 4 O 4.500431 4.261895 6.303805 0.000000 5 N 4.899179 3.415757 6.054701 2.984870 0.000000 6 N 2.573622 5.380951 8.719309 3.124287 4.941104 7 N 5.807310 4.558352 6.340127 2.860707 1.361030 8 N 6.985315 4.551331 5.835893 4.800711 2.196798 9 N 9.350093 12.929635 15.822500 9.616771 11.431269 10 C 3.770438 2.880743 5.669218 1.411821 2.464670 11 C 2.837634 3.126135 6.376936 2.386539 3.822981 12 C 3.503112 2.908966 6.373189 2.406016 1.448676 13 C 4.963228 2.372004 4.139775 2.421511 2.835727 14 C 3.988561 4.122581 6.374181 2.815527 5.004106 15 C 1.756123 4.176201 7.840261 2.982125 4.314247 16 C 5.207494 1.357377 3.592551 3.735648 3.311156 17 C 6.202220 3.617965 3.614869 2.754995 3.622725 18 C 2.543395 6.288619 9.969522 4.343993 5.728354 19 C 6.529457 2.340568 2.347352 4.869559 4.339301 20 C 7.365017 4.114734 2.357772 4.143197 4.584201 21 C 5.762516 3.426149 5.733142 4.209503 1.345875 22 C 1.710675 6.010894 10.138360 5.032507 5.797915 23 C 7.478109 3.595291 1.343844 4.997527 4.860116 24 C 3.976104 7.676141 11.130516 5.174480 6.770426 25 C 6.932435 5.052755 6.174627 4.065832 2.089683 26 C 4.688911 8.731323 12.415425 6.488927 7.789695 27 C 4.985077 8.157950 11.109024 5.008544 7.050434 28 C 6.063806 10.021886 13.530202 7.444963 8.881561 29 C 6.297783 9.524889 12.336734 6.190930 8.238342 30 C 6.764489 10.387983 13.503164 7.324151 9.090928 31 C 8.183428 11.780623 14.765306 8.561669 10.360868 32 H 2.793081 2.387673 6.099035 3.302840 4.045031 33 H 3.173134 3.894154 7.418358 2.543294 2.078403 34 H 3.156706 2.314691 6.434801 3.353956 2.058529 35 H 4.441268 4.966103 6.904901 2.516923 5.197524 36 H 4.846943 3.924466 5.434920 3.119412 5.125898 37 H 3.965463 4.658095 7.072867 3.839092 5.918652 38 H 5.099075 4.559156 6.331598 0.973969 2.528864 39 H 6.396235 4.495046 4.500571 2.337872 3.882308 40 H 6.949981 2.579002 2.611170 5.840384 5.015102 41 H 8.317777 5.198187 2.598948 4.765927 5.404448 42 H 5.634125 2.986545 5.761852 4.855573 2.130854 43 H 2.444334 6.814285 11.095957 6.062123 6.586757 44 H 7.885803 6.055636 6.604312 4.669892 3.130673 45 H 4.406380 8.660751 12.625385 6.922684 7.889629 46 H 4.926753 7.575069 10.209798 4.173024 6.513325 47 H 6.757606 10.858000 14.509960 8.453275 9.720173 48 H 7.127333 10.033717 12.482016 6.413882 8.657935 6 7 8 9 10 6 N 0.000000 7 N 5.280499 0.000000 8 N 7.121304 2.269508 0.000000 9 N 7.620112 11.143261 13.285341 0.000000 10 C 3.258253 2.981705 4.402289 10.468054 0.000000 11 C 2.489535 4.477548 5.835727 10.057089 1.558350 12 C 3.656643 2.431276 3.608322 10.599668 1.545999 13 C 4.679924 3.328378 4.134391 11.884212 1.529514 14 C 2.976332 5.406439 6.876587 10.041666 2.541576 15 C 1.301062 4.945063 6.488775 8.878255 2.539264 16 C 5.547909 4.136735 4.250922 12.991552 2.566736 17 C 5.484101 3.632389 4.469790 12.255972 2.548305 18 C 1.377839 6.115664 7.902015 6.863674 4.427205 19 C 6.872374 5.023389 4.694395 14.278844 3.858882 20 C 6.819274 4.604432 4.894457 13.599866 3.841378 21 C 6.172934 2.211244 1.325049 12.724166 3.513010 22 C 2.318647 6.444699 7.933483 7.765843 4.747544 23 C 7.395646 5.194961 4.980463 14.530717 4.325386 24 C 2.452343 6.934585 8.884702 5.399860 5.565399 25 C 6.591877 1.327983 1.355534 12.335011 4.068711 26 C 3.742413 7.996098 9.860994 4.835585 6.806847 27 C 2.836463 6.973027 9.094989 4.836472 5.716831 28 C 4.878661 8.939189 10.895401 3.515252 7.934138 29 C 4.221002 8.032980 10.204575 3.514960 7.017197 30 C 5.078558 8.963411 11.061372 2.592943 8.034213 31 C 6.468896 10.136067 12.264356 1.169386 9.359870 32 H 3.324300 4.946140 5.916503 10.937921 2.137709 33 H 3.106314 2.718390 4.223669 9.645640 2.161365 34 H 4.059908 3.308884 3.924343 11.190581 2.202396 35 H 2.750321 5.344065 7.080272 9.269635 2.815632 36 H 4.023113 5.497951 6.754692 11.012652 2.759051 37 H 3.184604 6.416379 7.837870 10.017604 3.494550 38 H 3.846551 2.037458 4.125166 9.894924 1.933562 39 H 5.242118 3.562592 4.836237 11.546025 2.715121 40 H 7.614052 5.833444 5.192156 15.123945 4.720266 41 H 7.550769 5.203422 5.520545 13.996523 4.713270 42 H 6.475220 3.238595 2.155735 13.275518 3.897708 43 H 3.361649 7.264551 8.654671 7.725344 5.755338 44 H 7.320635 2.102259 2.148260 12.596593 4.909790 45 H 4.100830 8.250236 9.947511 5.638894 7.040236 46 H 2.459316 6.367795 8.529925 5.655445 4.999945 47 H 5.844678 9.814096 11.703308 3.496713 8.886432 48 H 4.852912 8.309463 10.541603 3.495904 7.393365 11 12 13 14 15 11 C 0.000000 12 C 2.545423 0.000000 13 C 2.525083 2.527299 0.000000 14 C 1.524848 3.897035 3.048967 0.000000 15 C 1.501343 2.898478 3.862841 2.487405 0.000000 16 C 3.176302 3.077017 1.395055 3.825460 4.501905 17 C 3.560016 3.648795 1.396605 3.589888 4.894501 18 C 3.667652 4.460392 5.895819 4.266437 2.218592 19 C 4.456179 4.380601 2.452209 4.845899 5.841101 20 C 4.739699 4.806479 2.441014 4.652327 6.154380 21 C 4.798394 2.532298 3.406188 5.983517 5.407945 22 C 3.907431 4.482230 6.148939 4.791866 2.435445 23 C 5.077244 5.075140 2.795939 5.166581 6.527266 24 C 4.931844 5.635129 7.048664 5.294822 3.579753 25 C 5.597946 3.472420 4.017147 6.504205 6.179904 26 C 6.159834 6.684452 8.310072 6.610241 4.721990 27 C 5.225282 6.034828 7.128497 5.283273 4.130558 28 C 7.355108 7.860895 9.434152 7.670341 5.972146 29 C 6.588918 7.314536 8.407216 6.555830 5.514844 30 C 7.548204 8.146353 9.486099 7.654971 6.312483 31 C 8.919715 9.484024 10.791580 8.951213 7.718906 32 H 1.095971 2.802900 2.643705 2.151541 2.110084 33 H 2.852327 1.093789 3.456424 4.184572 2.641548 34 H 2.732955 1.090720 2.894827 4.204677 3.051445 35 H 2.161447 4.180326 3.504883 1.090943 2.746892 36 H 2.167823 4.228463 2.673310 1.093001 3.441306 37 H 2.163421 4.700684 4.000630 1.092176 2.729283 38 H 3.221790 2.432745 2.693824 3.767050 3.741652 39 H 3.741071 3.894589 2.131281 3.589472 4.908232 40 H 5.173806 5.056560 3.427947 5.634488 6.492486 41 H 5.619559 5.719591 3.426259 5.352773 7.006209 42 H 4.940777 2.866435 3.708861 6.204155 5.549081 43 H 4.942881 5.334212 7.142702 5.843126 3.496038 44 H 6.458032 4.455586 4.812209 7.233893 7.034542 45 H 6.337887 6.752864 8.533785 6.952346 4.843342 46 H 4.579321 5.533156 6.327475 4.472394 3.731130 47 H 8.292611 8.712975 10.397508 8.666022 6.866411 48 H 7.058743 7.824199 8.696123 6.854702 6.151108 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.654692 6.785388 0.000000 19 C 1.385004 2.785628 8.013204 0.000000 20 C 2.757595 1.391083 8.125327 2.427221 0.000000 21 C 3.399802 4.129946 6.919950 4.112705 4.744284 22 C 6.646753 7.239172 1.376685 8.007816 8.518155 23 C 2.366381 2.385945 8.640264 1.387408 1.386631 24 C 7.939588 7.779335 1.463939 9.285939 9.147495 25 C 4.563969 4.130725 7.412378 5.153800 4.762054 26 C 9.122667 9.108530 2.503519 10.489004 10.478568 27 C 8.193048 7.621128 2.481980 9.480333 8.980042 28 C 10.334382 10.121873 3.772587 11.690104 11.500774 29 C 9.520340 8.800719 3.759041 10.790344 10.147532 30 C 10.522257 9.992571 4.270751 11.836434 11.359271 31 C 11.871434 11.217615 5.694296 13.170263 12.572692 32 H 2.771556 3.857584 4.307624 4.002235 4.831286 33 H 4.134224 4.467176 3.694310 5.457887 5.719380 34 H 2.953049 4.200815 4.719291 4.238498 5.203404 35 H 4.542648 3.778987 4.082481 5.559638 4.935715 36 H 3.354270 2.963789 5.333775 4.137683 3.811766 37 H 4.559066 4.595451 4.285983 5.523076 5.549218 38 H 3.974484 2.856615 4.933360 5.022090 4.168608 39 H 3.352585 1.084777 6.559282 3.870364 2.148725 40 H 2.153641 3.868328 8.678516 1.082755 3.412750 41 H 3.841172 2.165428 8.883906 3.401998 1.083672 42 H 3.305848 4.622988 7.155559 3.949927 5.123891 43 H 7.559551 8.270997 2.221292 8.912342 9.538557 44 H 5.445131 4.660202 8.146834 5.910136 5.175196 45 H 9.206520 9.461722 2.733729 10.582026 10.812236 46 H 7.465270 6.702467 2.673849 8.700642 8.040334 47 H 11.247143 11.133383 4.647927 12.614610 12.513815 48 H 9.891555 8.923253 4.628720 11.102524 10.229887 21 22 23 24 25 21 C 0.000000 22 C 6.826473 0.000000 23 C 4.714143 8.828757 0.000000 24 C 8.021919 2.532183 9.799830 0.000000 25 C 2.087519 7.663031 5.218567 8.238049 0.000000 26 C 8.984171 3.010792 11.079832 1.404467 9.261369 27 C 8.370891 3.777805 9.801578 1.403952 8.277391 28 C 10.108144 4.393528 12.196952 2.426323 10.190677 29 C 9.565303 4.954371 11.043274 2.426516 9.301531 30 C 10.381068 5.210671 12.189369 2.806918 10.216670 31 C 11.654297 6.609816 13.463444 4.230475 11.355246 32 H 4.769528 4.221011 4.862357 5.680615 5.927408 33 H 3.262069 3.775571 6.107038 4.764700 3.893123 34 H 2.650533 4.428565 5.190787 6.028903 4.135091 35 H 6.310850 4.897546 5.693552 4.864217 6.503510 36 H 5.950968 5.809852 4.301541 6.362667 6.445899 37 H 6.865788 4.715127 5.934471 5.296576 7.529382 38 H 3.741227 5.586626 5.066029 5.677675 3.228100 39 H 4.614900 7.203296 3.373712 7.385967 4.192262 40 H 4.579039 8.526679 2.162792 10.012596 5.863297 41 H 5.569435 9.383550 2.144744 9.808031 5.258186 42 H 1.081415 6.867464 4.811673 8.366434 3.148627 43 H 7.540620 1.080716 9.796570 2.938323 8.439450 44 H 3.132014 8.506091 5.763299 8.846913 1.080991 45 H 8.994908 2.703572 11.293570 2.164172 9.479512 46 H 7.849532 4.050471 8.923103 2.147853 7.671433 47 H 10.905291 5.050339 13.172884 3.409782 11.037963 48 H 9.999684 5.899707 11.224313 3.410281 9.545054 26 27 28 29 30 26 C 0.000000 27 C 2.414747 0.000000 28 C 1.383422 2.789034 0.000000 29 C 2.788672 1.384627 2.427656 0.000000 30 C 2.413532 2.413731 1.404792 1.403568 0.000000 31 C 3.714748 3.715579 2.451313 2.450978 1.423558 32 H 6.801853 6.138116 8.069456 7.516431 8.390787 33 H 5.743828 5.222934 6.889645 6.460466 7.209475 34 H 6.974321 6.621693 8.238089 7.941252 8.675451 35 H 6.241381 4.594107 7.169385 5.784885 6.981900 36 H 7.690747 6.283365 8.737571 7.522389 8.671909 37 H 6.526876 5.377456 7.589880 6.622740 7.639381 38 H 6.927767 5.486866 7.829922 6.583030 7.686574 39 H 8.743577 7.054219 9.650956 8.144010 9.391606 40 H 11.159319 10.309580 12.407178 11.645732 12.639317 41 H 11.166243 9.506816 12.114563 10.596852 11.863127 42 H 9.271458 8.855969 10.470785 10.103856 10.859603 43 H 2.894389 4.318115 4.227553 5.310652 5.281392 44 H 9.869690 8.754898 10.700557 9.677119 10.618968 45 H 1.085575 3.404283 2.130996 3.874197 3.391446 46 H 3.394034 1.084502 3.873464 2.146416 3.400043 47 H 2.146282 3.873811 1.084788 3.410020 2.159403 48 H 3.873600 2.147784 3.410053 1.084943 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.786263 0.000000 33 H 8.535475 3.314116 0.000000 34 H 10.051353 2.566401 1.776751 0.000000 35 H 8.215601 3.060487 4.282478 4.713439 0.000000 36 H 9.941641 2.497289 4.739345 4.515180 1.773277 37 H 8.930402 2.487644 4.911028 4.842636 1.770674 38 H 8.873264 4.030689 2.558733 3.492869 3.462435 39 H 10.550073 4.307535 4.500414 4.653541 3.454099 40 H 13.998578 4.536296 6.138781 4.709032 6.443594 41 H 13.013820 5.806477 6.567951 6.206372 5.487243 42 H 12.176890 4.674069 3.656994 2.545225 6.692619 43 H 6.609042 5.157554 4.584026 5.183521 5.962683 44 H 11.674855 6.869657 4.781096 5.187072 7.117642 45 H 4.580242 6.830294 5.823513 6.883879 6.740704 46 H 4.594499 5.573292 4.848551 6.208149 3.670072 47 H 2.673972 8.947042 7.717876 9.026262 8.210329 48 H 2.673205 8.047955 7.029218 8.541817 5.967191 36 37 38 39 40 36 H 0.000000 37 H 1.771190 0.000000 38 H 3.965753 4.803559 0.000000 39 H 3.111338 4.643980 2.384248 0.000000 40 H 4.952995 6.188247 5.998516 4.953035 0.000000 41 H 4.476847 6.243365 4.721030 2.499918 4.300025 42 H 6.159757 6.977739 4.551388 5.272172 4.178659 43 H 6.856401 5.697200 6.559469 8.254884 9.365390 44 H 7.138057 8.291375 3.750178 4.560888 6.648268 45 H 8.033107 6.816562 7.358963 9.208013 11.166250 46 H 5.408519 4.676681 4.701107 6.084413 9.578261 47 H 9.742967 8.544401 8.813103 10.688433 13.295049 48 H 7.738890 6.973858 6.767973 8.166578 12.011968 41 42 43 44 45 41 H 0.000000 42 H 6.038173 0.000000 43 H 10.422822 7.515949 0.000000 44 H 5.469257 4.164991 9.284458 0.000000 45 H 11.574295 9.169556 2.216440 10.161426 0.000000 46 H 8.517918 8.383906 4.798877 8.125427 4.297400 47 H 13.150385 11.227319 4.671249 11.552490 2.454983 48 H 10.574128 10.614724 6.335939 9.822536 4.959104 46 47 48 46 H 0.000000 47 H 4.958251 0.000000 48 H 2.479668 4.305147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935936 0.0606040 0.0594383 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2043334078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2299 1777. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1628 1464. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829683 A.U. after 2 cycles NFock= 2 Conv=0.49D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000444 -0.000004287 -0.000002151 2 9 -0.000000292 -0.000003123 -0.000002309 3 9 0.000000270 0.000002114 -0.000002922 4 8 0.000000196 0.000002101 0.000000714 5 7 -0.000000284 -0.000001349 0.000002786 6 7 -0.000000029 -0.000000258 -0.000001268 7 7 -0.000000259 -0.000000049 0.000004722 8 7 -0.000000666 -0.000001414 0.000005237 9 7 0.000000312 0.000003319 0.000002987 10 6 -0.000000085 0.000000094 -0.000000361 11 6 0.000000019 -0.000000465 -0.000002490 12 6 -0.000000355 -0.000001786 0.000001325 13 6 -0.000000009 0.000000613 -0.000001136 14 6 0.000000312 0.000001545 -0.000004029 15 6 -0.000000101 -0.000001537 -0.000001813 16 6 0.000000074 -0.000000902 -0.000002065 17 6 0.000000474 0.000002756 -0.000000624 18 6 -0.000000175 -0.000001617 -0.000000654 19 6 0.000000046 -0.000000558 -0.000002527 20 6 0.000000492 0.000003340 -0.000001465 21 6 -0.000000141 -0.000003110 0.000003471 22 6 -0.000000463 -0.000003920 -0.000001136 23 6 0.000000299 0.000001655 -0.000002333 24 6 -0.000000056 -0.000000579 0.000000053 25 6 0.000000138 0.000000026 0.000005448 26 6 -0.000000161 -0.000001862 0.000000545 27 6 0.000000225 0.000001773 0.000000271 28 6 -0.000000153 -0.000000878 0.000001183 29 6 0.000000404 0.000002778 0.000001176 30 6 0.000000154 0.000001440 0.000001557 31 6 0.000000105 0.000002530 0.000002448 32 1 -0.000000102 -0.000001810 -0.000003419 33 1 -0.000000339 -0.000002097 0.000002034 34 1 -0.000000424 -0.000003529 0.000000431 35 1 0.000000446 0.000002865 -0.000003110 36 1 0.000000424 0.000002226 -0.000004482 37 1 0.000000314 0.000001122 -0.000005548 38 1 0.000000226 0.000001942 0.000002219 39 1 0.000000458 0.000004043 -0.000000095 40 1 -0.000000137 -0.000001839 -0.000003323 41 1 0.000000635 0.000005000 -0.000001190 42 1 -0.000000654 -0.000004150 0.000002556 43 1 -0.000000616 -0.000005250 -0.000000970 44 1 -0.000000110 0.000001347 0.000006939 45 1 -0.000000477 -0.000003683 0.000000301 46 1 0.000000317 0.000002746 0.000000001 47 1 -0.000000309 -0.000001893 0.000001642 48 1 0.000000502 0.000004568 0.000001372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006939 RMS 0.000002139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000050 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 DE= 1.11D-10 DEPred=-2.65D-12 R=-4.21D+01 Trust test=-4.21D+01 RLast= 1.43D-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 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00126 0.00244 0.00290 0.00478 0.00533 Eigenvalues --- 0.00690 0.00983 0.01328 0.01480 0.01512 Eigenvalues --- 0.01565 0.01807 0.01892 0.02030 0.02042 Eigenvalues --- 0.02111 0.02119 0.02132 0.02149 0.02171 Eigenvalues --- 0.02174 0.02197 0.02208 0.02213 0.02230 Eigenvalues --- 0.02239 0.02257 0.02264 0.02274 0.02463 Eigenvalues --- 0.02489 0.02588 0.02884 0.03900 0.03935 Eigenvalues --- 0.04796 0.04977 0.05210 0.05467 0.05629 Eigenvalues --- 0.05672 0.05890 0.05976 0.06203 0.07057 Eigenvalues --- 0.08063 0.08172 0.08449 0.09322 0.12476 Eigenvalues --- 0.14667 0.15033 0.15813 0.15999 0.15999 Eigenvalues --- 0.16003 0.16004 0.16010 0.16021 0.16031 Eigenvalues --- 0.16035 0.16068 0.16200 0.16608 0.17284 Eigenvalues --- 0.18073 0.19355 0.19495 0.19981 0.21931 Eigenvalues --- 0.22494 0.22747 0.23294 0.23836 0.23940 Eigenvalues --- 0.24108 0.24266 0.24658 0.24906 0.24969 Eigenvalues --- 0.25028 0.25311 0.25918 0.26128 0.27056 Eigenvalues --- 0.27881 0.28258 0.29967 0.30499 0.31189 Eigenvalues --- 0.32107 0.32875 0.33773 0.34126 0.34373 Eigenvalues --- 0.34455 0.34523 0.34578 0.34867 0.35324 Eigenvalues --- 0.35369 0.35386 0.35449 0.35554 0.35640 Eigenvalues --- 0.35685 0.35845 0.35934 0.36140 0.36686 Eigenvalues --- 0.37387 0.41396 0.41649 0.42110 0.42353 Eigenvalues --- 0.43331 0.43603 0.45201 0.45354 0.45777 Eigenvalues --- 0.46359 0.46718 0.47084 0.47153 0.47540 Eigenvalues --- 0.48138 0.48438 0.49346 0.50227 0.51163 Eigenvalues --- 0.52426 0.53219 0.54368 0.55327 0.58727 Eigenvalues --- 0.62075 0.62864 1.22223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.68078575D-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= 1.26107539D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31859 -0.00000 0.00000 -0.00000 -0.00000 3.31859 R2 3.23271 -0.00000 0.00000 -0.00000 -0.00000 3.23271 R3 2.56507 -0.00000 0.00000 -0.00000 -0.00000 2.56507 R4 2.53950 0.00000 0.00000 0.00000 0.00000 2.53950 R5 2.66795 0.00000 0.00000 0.00000 0.00000 2.66795 R6 1.84054 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57197 -0.00000 0.00000 -0.00000 -0.00000 2.57197 R8 2.73760 -0.00000 0.00000 -0.00000 -0.00000 2.73760 R9 2.54333 -0.00000 0.00000 -0.00000 -0.00000 2.54333 R10 2.45865 0.00000 0.00000 0.00000 0.00000 2.45865 R11 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R12 2.50952 -0.00000 0.00000 -0.00000 -0.00000 2.50952 R13 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.20982 -0.00000 0.00000 -0.00000 -0.00000 2.20982 R16 2.94485 0.00000 0.00000 0.00000 0.00000 2.94485 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89036 -0.00000 0.00000 -0.00000 -0.00000 2.89036 R19 2.88155 -0.00000 0.00000 -0.00000 -0.00000 2.88155 R20 2.83713 0.00000 0.00000 0.00000 0.00000 2.83713 R21 2.07108 -0.00000 0.00000 0.00000 0.00000 2.07108 R22 2.06696 -0.00000 0.00000 -0.00000 -0.00000 2.06696 R23 2.06116 -0.00000 0.00000 -0.00000 -0.00000 2.06116 R24 2.63627 -0.00000 0.00000 -0.00000 -0.00000 2.63627 R25 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R29 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R30 2.62877 0.00000 0.00000 0.00000 0.00000 2.62877 R31 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R32 2.60156 -0.00000 0.00000 -0.00000 -0.00000 2.60156 R33 2.76644 0.00000 0.00000 0.00000 0.00000 2.76644 R34 2.62182 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=-1.338375D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759287 -1.459882 2.590194 2 9 0 -3.560354 -1.039143 1.722536 3 9 0 -6.949739 -0.992269 -1.515116 4 8 0 -0.808377 0.394028 -1.199172 5 7 0 -2.252355 1.997068 0.863505 6 7 0 1.599776 -1.024736 0.196920 7 7 0 -2.028304 2.789275 -0.220291 8 7 0 -3.933415 3.411144 0.844837 9 7 0 8.791489 0.594478 -1.732719 10 6 0 -1.523175 -0.147207 -0.108592 11 6 0 -0.842849 -1.502968 0.248512 12 6 0 -1.423930 0.829577 1.085625 13 6 0 -2.986158 -0.387311 -0.484683 14 6 0 -0.759375 -2.411969 -0.972925 15 6 0 0.516132 -1.311735 0.857307 16 6 0 -3.939136 -0.820219 0.437597 17 6 0 -3.440621 -0.167958 -1.786933 18 6 0 2.688561 -0.896582 1.031524 19 6 0 -5.272233 -1.030559 0.126399 20 6 0 -4.767852 -0.366642 -2.153122 21 6 0 -3.394341 2.373507 1.468104 22 6 0 2.415724 -1.096011 2.366084 23 6 0 -5.662150 -0.795907 -1.184251 24 6 0 3.996687 -0.576526 0.457513 25 6 0 -3.065691 3.617166 -0.175987 26 6 0 5.137804 -0.432940 1.263592 27 6 0 4.128395 -0.406773 -0.929901 28 6 0 6.368772 -0.132340 0.708424 29 6 0 5.355111 -0.106117 -1.497323 30 6 0 6.488554 0.033658 -0.681374 31 6 0 7.752928 0.341831 -1.258352 32 1 0 -1.482695 -1.971543 1.004942 33 1 0 -0.383332 1.149322 1.191896 34 1 0 -1.748659 0.370447 2.020196 35 1 0 -0.117403 -1.966330 -1.734132 36 1 0 -1.750827 -2.572546 -1.404073 37 1 0 -0.343855 -3.383656 -0.697218 38 1 0 -1.065016 1.331078 -1.267654 39 1 0 -2.719145 0.163034 -2.526296 40 1 0 -5.976122 -1.362178 0.879345 41 1 0 -5.108975 -0.194196 -3.167145 42 1 0 -3.776614 1.873286 2.347369 43 1 0 3.089521 -1.059492 3.210246 44 1 0 -3.187671 4.401880 -0.909395 45 1 0 5.064945 -0.557284 2.339558 46 1 0 3.248823 -0.515176 -1.555000 47 1 0 7.243367 -0.024113 1.340986 48 1 0 5.446095 0.022349 -2.570784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425963 0.000000 3 F 8.746503 4.687485 0.000000 4 O 4.500427 4.261894 6.303806 0.000000 5 N 4.899178 3.415754 6.054699 2.984870 0.000000 6 N 2.573622 5.380953 8.719308 3.124286 4.941108 7 N 5.807307 4.558348 6.340123 2.860706 1.361030 8 N 6.985314 4.551327 5.835892 4.800711 2.196798 9 N 9.350093 12.929638 15.822496 9.616770 11.431278 10 C 3.770437 2.880742 5.669218 1.411821 2.464669 11 C 2.837634 3.126134 6.376935 2.386540 3.822980 12 C 3.503111 2.908965 6.373189 2.406015 1.448676 13 C 4.963229 2.372004 4.139775 2.421511 2.835725 14 C 3.988561 4.122578 6.374177 2.815530 5.004106 15 C 1.756123 4.176203 7.840261 2.982123 4.314249 16 C 5.207496 1.357377 3.592551 3.735648 3.311153 17 C 6.202220 3.617965 3.614870 2.754996 3.622724 18 C 2.543395 6.288622 9.969522 4.343991 5.728359 19 C 6.529460 2.340568 2.347352 4.869559 4.339299 20 C 7.365018 4.114734 2.357772 4.143198 4.584200 21 C 5.762515 3.426145 5.733141 4.209502 1.345874 22 C 1.710675 6.010898 10.138361 5.032503 5.797917 23 C 7.478111 3.595291 1.343844 4.997527 4.860114 24 C 3.976104 7.676143 11.130515 5.174478 6.770432 25 C 6.932433 5.052751 6.174624 4.065832 2.089683 26 C 4.688911 8.731326 12.415424 6.488925 7.789702 27 C 4.985077 8.157952 11.109020 5.008543 7.050442 28 C 6.063806 10.021889 13.530201 7.444961 8.881569 29 C 6.297783 9.524891 12.336730 6.190930 8.238351 30 C 6.764489 10.387985 13.503161 7.324150 9.090936 31 C 8.183428 11.780625 14.765303 8.561668 10.360877 32 H 2.793081 2.387672 6.099036 3.302840 4.045029 33 H 3.173131 3.894153 7.418357 2.543293 2.078404 34 H 3.156706 2.314689 6.434801 3.353956 2.058529 35 H 4.441269 4.966100 6.904895 2.516926 5.197524 36 H 4.846943 3.924462 5.434915 3.119416 5.125896 37 H 3.965464 4.658092 7.072864 3.839093 5.918651 38 H 5.099071 4.559155 6.331598 0.973969 2.528864 39 H 6.396234 4.495046 4.500571 2.337873 3.882308 40 H 6.949984 2.579003 2.611170 5.840384 5.015099 41 H 8.317777 5.198187 2.598949 4.765928 5.404448 42 H 5.634125 2.986541 5.761851 4.855573 2.130854 43 H 2.444334 6.814289 11.095959 6.062120 6.586760 44 H 7.885801 6.055632 6.604309 4.669892 3.130672 45 H 4.406381 8.660756 12.625385 6.922681 7.889634 46 H 4.926752 7.575070 10.209794 4.173025 6.513332 47 H 6.757606 10.858004 14.509959 8.453273 9.720180 48 H 7.127333 10.033718 12.482011 6.413882 8.657944 6 7 8 9 10 6 N 0.000000 7 N 5.280503 0.000000 8 N 7.121308 2.269508 0.000000 9 N 7.620111 11.143271 13.285352 0.000000 10 C 3.258254 2.981704 4.402289 10.468055 0.000000 11 C 2.489535 4.477547 5.835726 10.057088 1.558350 12 C 3.656647 2.431276 3.608322 10.599675 1.545999 13 C 4.679924 3.328375 4.134390 11.884211 1.529514 14 C 2.976331 5.406438 6.876586 10.041663 2.541576 15 C 1.301062 4.945064 6.488776 8.878255 2.539264 16 C 5.547909 4.136730 4.250919 12.991553 2.566736 17 C 5.484099 3.632386 4.469791 12.255968 2.548305 18 C 1.377839 6.115668 7.902020 6.863674 4.427206 19 C 6.872373 5.023385 4.694392 14.278843 3.858882 20 C 6.819272 4.604430 4.894457 13.599861 3.841378 21 C 6.172938 2.211243 1.325049 12.724176 3.513009 22 C 2.318647 6.444700 7.933486 7.765843 4.747544 23 C 7.395644 5.194957 4.980462 14.530714 4.325386 24 C 2.452343 6.934591 8.884710 5.399860 5.565400 25 C 6.591881 1.327982 1.355535 12.335022 4.068710 26 C 3.742413 7.996104 9.861002 4.835585 6.806848 27 C 2.836463 6.973035 9.094997 4.836472 5.716832 28 C 4.878661 8.939196 10.895409 3.515252 7.934139 29 C 4.221002 8.032989 10.204585 3.514959 7.017199 30 C 5.078558 8.963420 11.061382 2.592943 8.034214 31 C 6.468895 10.136077 12.264367 1.169386 9.359872 32 H 3.324300 4.946137 5.916501 10.937921 2.137709 33 H 3.106320 2.718390 4.223669 9.645650 2.161365 34 H 4.059912 3.308883 3.924343 11.190589 2.202396 35 H 2.750321 5.344065 7.080272 9.269632 2.815632 36 H 4.023112 5.497950 6.754690 11.012650 2.759051 37 H 3.184602 6.416378 7.837869 10.017600 3.494550 38 H 3.846551 2.037457 4.125167 9.894926 1.933562 39 H 5.242116 3.562591 4.836239 11.546020 2.715121 40 H 7.614052 5.833440 5.192152 15.123944 4.720265 41 H 7.550766 5.203421 5.520546 13.996517 4.713270 42 H 6.475224 3.238595 2.155735 13.275529 3.897707 43 H 3.361649 7.264553 8.654674 7.725345 5.755338 44 H 7.320639 2.102259 2.148260 12.596605 4.909789 45 H 4.100830 8.250240 9.947517 5.638894 7.040236 46 H 2.459316 6.367803 8.529933 5.655444 4.999947 47 H 5.844678 9.814103 11.703316 3.496713 8.886433 48 H 4.852911 8.309473 10.541614 3.495903 7.393367 11 12 13 14 15 11 C 0.000000 12 C 2.545423 0.000000 13 C 2.525082 2.527299 0.000000 14 C 1.524848 3.897035 3.048965 0.000000 15 C 1.501343 2.898480 3.862841 2.487405 0.000000 16 C 3.176301 3.077016 1.395054 3.825457 4.501906 17 C 3.560015 3.648795 1.396605 3.589885 4.894500 18 C 3.667652 4.460396 5.895819 4.266436 2.218592 19 C 4.456179 4.380600 2.452209 4.845895 5.841101 20 C 4.739698 4.806479 2.441014 4.652324 6.154379 21 C 4.798392 2.532297 3.406186 5.983515 5.407946 22 C 3.907431 4.482232 6.148940 4.791866 2.435445 23 C 5.077244 5.075139 2.795939 5.166577 6.527266 24 C 4.931844 5.635135 7.048664 5.294821 3.579753 25 C 5.597945 3.472420 4.017145 6.504204 6.179904 26 C 6.159834 6.684458 8.310073 6.610241 4.721991 27 C 5.225282 6.034834 7.128497 5.283271 4.130558 28 C 7.355108 7.860901 9.434152 7.670340 5.972146 29 C 6.588918 7.314543 8.407216 6.555828 5.514844 30 C 7.548203 8.146360 9.486099 7.654970 6.312483 31 C 8.919714 9.484031 10.791579 8.951211 7.718906 32 H 1.095971 2.802898 2.643706 2.151541 2.110084 33 H 2.852327 1.093789 3.456423 4.184573 2.641550 34 H 2.732954 1.090720 2.894827 4.204676 3.051447 35 H 2.161447 4.180328 3.504880 1.090943 2.746892 36 H 2.167823 4.228463 2.673308 1.093000 3.441306 37 H 2.163421 4.700684 4.000628 1.092176 2.729283 38 H 3.221790 2.432744 2.693824 3.767052 3.741651 39 H 3.741070 3.894590 2.131281 3.589471 4.908231 40 H 5.173805 5.056559 3.427947 5.634484 6.492487 41 H 5.619558 5.719591 3.426259 5.352769 7.006208 42 H 4.940776 2.866434 3.708860 6.204152 5.549082 43 H 4.942881 5.334214 7.142703 5.843126 3.496037 44 H 6.458031 4.455585 4.812207 7.233893 7.034543 45 H 6.337888 6.752868 8.533785 6.952345 4.843342 46 H 4.579320 5.533162 6.327474 4.472392 3.731130 47 H 8.292611 8.712981 10.397508 8.666021 6.866411 48 H 7.058742 7.824206 8.696122 6.854700 6.151108 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.654694 6.785386 0.000000 19 C 1.385004 2.785628 8.013205 0.000000 20 C 2.757595 1.391083 8.125325 2.427221 0.000000 21 C 3.399798 4.129945 6.919955 4.112702 4.744284 22 C 6.646756 7.239172 1.376685 8.007819 8.518155 23 C 2.366381 2.385945 8.640264 1.387408 1.386632 24 C 7.939589 7.779333 1.463939 9.285940 9.147493 25 C 4.563965 4.130724 7.412383 5.153796 4.762052 26 C 9.122669 9.108528 2.503519 10.489005 10.478566 27 C 8.193048 7.621125 2.481980 9.480332 8.980039 28 C 10.334384 10.121870 3.772587 11.690105 11.500771 29 C 9.520340 8.800716 3.759041 10.790343 10.147528 30 C 10.522258 9.992568 4.270751 11.836434 11.359268 31 C 11.871434 11.217612 5.694296 13.170263 12.572688 32 H 2.771557 3.857585 4.307624 4.002236 4.831287 33 H 4.134223 4.467176 3.694316 5.457886 5.719380 34 H 2.953049 4.200815 4.719296 4.238498 5.203404 35 H 4.542645 3.778983 4.082481 5.559633 4.935710 36 H 3.354265 2.963787 5.333775 4.137677 3.811762 37 H 4.559064 4.595450 4.285981 5.523072 5.549215 38 H 3.974484 2.856616 4.933359 5.022090 4.168609 39 H 3.352585 1.084777 6.559280 3.870364 2.148725 40 H 2.153642 3.868328 8.678517 1.082755 3.412750 41 H 3.841172 2.165428 8.883903 3.401998 1.083672 42 H 3.305845 4.622988 7.155564 3.949925 5.123891 43 H 7.559554 8.270997 2.221292 8.912345 9.538558 44 H 5.445127 4.660201 8.146838 5.910132 5.175194 45 H 9.206523 9.461721 2.733729 10.582028 10.812235 46 H 7.465270 6.702464 2.673849 8.700640 8.040330 47 H 11.247145 11.133381 4.647927 12.614611 12.513813 48 H 9.891554 8.923249 4.628720 11.102521 10.229882 21 22 23 24 25 21 C 0.000000 22 C 6.826476 0.000000 23 C 4.714141 8.828758 0.000000 24 C 8.021926 2.532184 9.799829 0.000000 25 C 2.087519 7.663033 5.218564 8.238056 0.000000 26 C 8.984178 3.010792 11.079832 1.404467 9.261375 27 C 8.370899 3.777805 9.801575 1.403952 8.277399 28 C 10.108153 4.393528 12.196951 2.426323 10.190685 29 C 9.565312 4.954371 11.043271 2.426516 9.301541 30 C 10.381077 5.210671 12.189366 2.806918 10.216679 31 C 11.654307 6.609816 13.463441 4.230475 11.355256 32 H 4.769525 4.221011 4.862358 5.680615 5.927406 33 H 3.262069 3.775573 6.107037 4.764708 3.893122 34 H 2.650532 4.428569 5.190788 6.028909 4.135091 35 H 6.310849 4.897546 5.693547 4.864216 6.503510 36 H 5.950964 5.809852 4.301536 6.362666 6.445898 37 H 6.865786 4.715126 5.934468 5.296573 7.529381 38 H 3.741227 5.586623 5.066029 5.677675 3.228100 39 H 4.614901 7.203294 3.373711 7.385964 4.192263 40 H 4.579036 8.526682 2.162792 10.012598 5.863293 41 H 5.569435 9.383549 2.144744 9.808028 5.258186 42 H 1.081415 6.867468 4.811672 8.366442 3.148627 43 H 7.540624 1.080716 9.796572 2.938324 8.439451 44 H 3.132014 8.506092 5.763296 8.846919 1.080991 45 H 8.994914 2.703572 11.293570 2.164172 9.479516 46 H 7.849540 4.050472 8.923099 2.147853 7.671441 47 H 10.905300 5.050339 13.172883 3.409782 11.037970 48 H 9.999694 5.899707 11.224309 3.410281 9.545065 26 27 28 29 30 26 C 0.000000 27 C 2.414747 0.000000 28 C 1.383422 2.789034 0.000000 29 C 2.788671 1.384627 2.427656 0.000000 30 C 2.413532 2.413730 1.404792 1.403568 0.000000 31 C 3.714748 3.715579 2.451313 2.450978 1.423557 32 H 6.801853 6.138115 8.069456 7.516431 8.390787 33 H 5.743835 5.222943 6.889652 6.460476 7.209484 34 H 6.974328 6.621700 8.238096 7.941259 8.675459 35 H 6.241381 4.594105 7.169384 5.784883 6.981899 36 H 7.690746 6.283364 8.737570 7.522388 8.671908 37 H 6.526874 5.377452 7.589878 6.622737 7.639378 38 H 6.927766 5.486868 7.829922 6.583032 7.686576 39 H 8.743573 7.054215 9.650952 8.144006 9.391602 40 H 11.159322 10.309579 12.407180 11.645732 12.639317 41 H 11.166240 9.506811 12.114559 10.596846 11.863121 42 H 9.271466 8.855977 10.470794 10.103865 10.859612 43 H 2.894389 4.318115 4.227554 5.310652 5.281392 44 H 9.869696 8.754907 10.700565 9.677129 10.618978 45 H 1.085575 3.404283 2.130996 3.874197 3.391446 46 H 3.394034 1.084502 3.873464 2.146416 3.400043 47 H 2.146282 3.873811 1.084788 3.410020 2.159403 48 H 3.873600 2.147784 3.410053 1.084943 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.786263 0.000000 33 H 8.535484 3.314114 0.000000 34 H 10.051360 2.566398 1.776751 0.000000 35 H 8.215600 3.060487 4.282481 4.713439 0.000000 36 H 9.941639 2.497289 4.739345 4.515178 1.773277 37 H 8.930399 2.487644 4.911029 4.842635 1.770674 38 H 8.873265 4.030689 2.558732 3.492869 3.462437 39 H 10.550069 4.307537 4.500414 4.653542 3.454096 40 H 13.998578 4.536296 6.138780 4.709031 6.443590 41 H 13.013814 5.806478 6.567951 6.206373 5.487238 42 H 12.176900 4.674065 3.656994 2.545224 6.692617 43 H 6.609042 5.157554 4.584028 5.183525 5.962683 44 H 11.674865 6.869655 4.781095 5.187071 7.117643 45 H 4.580242 6.830294 5.823517 6.883885 6.740704 46 H 4.594498 5.573291 4.848561 6.208155 3.670070 47 H 2.673972 8.947042 7.717883 9.026269 8.210328 48 H 2.673204 8.047954 7.029228 8.541824 5.967189 36 37 38 39 40 36 H 0.000000 37 H 1.771190 0.000000 38 H 3.965757 4.803560 0.000000 39 H 3.111338 4.643979 2.384249 0.000000 40 H 4.952989 6.188243 5.998515 4.953035 0.000000 41 H 4.476844 6.243362 4.721031 2.499918 4.300025 42 H 6.159753 6.977736 4.551389 5.272173 4.178655 43 H 6.856401 5.697200 6.559466 8.254882 9.365394 44 H 7.138057 8.291375 3.750179 4.560888 6.648264 45 H 8.033106 6.816561 7.358961 9.208010 11.166254 46 H 5.408517 4.676677 4.701110 6.084409 9.578260 47 H 9.742966 8.544398 8.813102 10.688430 13.295052 48 H 7.738888 6.973854 6.767976 8.166573 12.011967 41 42 43 44 45 41 H 0.000000 42 H 6.038174 0.000000 43 H 10.422821 7.515953 0.000000 44 H 5.469256 4.164991 9.284459 0.000000 45 H 11.574293 9.169563 2.216440 10.161431 0.000000 46 H 8.517913 8.383913 4.798877 8.125436 4.297400 47 H 13.150381 11.227328 4.671250 11.552497 2.454983 48 H 10.574122 10.614733 6.335939 9.822548 4.959104 46 47 48 46 H 0.000000 47 H 4.958251 0.000000 48 H 2.479668 4.305147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935936 0.0606039 0.0594383 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2044169655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1008. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1198 642. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1008. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2052 113. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829683 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000476 -0.000004371 -0.000002070 2 9 -0.000000324 -0.000003126 -0.000002226 3 9 0.000000420 0.000002140 -0.000002881 4 8 0.000000199 0.000001858 0.000000646 5 7 -0.000000287 -0.000001691 0.000003086 6 7 0.000000060 -0.000000308 -0.000001184 7 7 -0.000000078 0.000000350 0.000004472 8 7 -0.000000293 -0.000001744 0.000005048 9 7 0.000000268 0.000003356 0.000003026 10 6 0.000000098 0.000000040 -0.000000358 11 6 -0.000000003 -0.000000501 -0.000002519 12 6 -0.000000316 -0.000001970 0.000001312 13 6 0.000000150 0.000000625 -0.000001086 14 6 0.000000328 0.000001546 -0.000004019 15 6 -0.000000102 -0.000001393 -0.000001901 16 6 -0.000000139 -0.000001026 -0.000001975 17 6 0.000000320 0.000002787 -0.000000867 18 6 -0.000000182 -0.000001615 -0.000000768 19 6 0.000000014 -0.000000528 -0.000002636 20 6 0.000000432 0.000003307 -0.000001377 21 6 -0.000000496 -0.000002577 0.000003553 22 6 -0.000000423 -0.000003849 -0.000001189 23 6 0.000000257 0.000001647 -0.000002325 24 6 -0.000000075 -0.000000587 0.000000061 25 6 -0.000000265 0.000000142 0.000005606 26 6 -0.000000323 -0.000001890 0.000000518 27 6 0.000000158 0.000001732 0.000000396 28 6 -0.000000174 -0.000000893 0.000001450 29 6 0.000000152 0.000002746 0.000001040 30 6 0.000000033 0.000001455 0.000001644 31 6 0.000000540 0.000002537 0.000002207 32 1 -0.000000116 -0.000001801 -0.000003420 33 1 -0.000000291 -0.000002046 0.000002036 34 1 -0.000000443 -0.000003520 0.000000471 35 1 0.000000463 0.000002879 -0.000003137 36 1 0.000000416 0.000002224 -0.000004482 37 1 0.000000320 0.000001121 -0.000005555 38 1 0.000000169 0.000002060 0.000002218 39 1 0.000000523 0.000004070 -0.000000103 40 1 -0.000000113 -0.000001833 -0.000003330 41 1 0.000000655 0.000005001 -0.000001179 42 1 -0.000000582 -0.000004167 0.000002550 43 1 -0.000000611 -0.000005251 -0.000000953 44 1 -0.000000057 0.000001292 0.000006942 45 1 -0.000000460 -0.000003686 0.000000290 46 1 0.000000356 0.000002756 0.000000008 47 1 -0.000000244 -0.000001884 0.000001649 48 1 0.000000539 0.000004587 0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006942 RMS 0.000002138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000034 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 21 32 DE= -4.32D-11 DEPred=-1.34D-12 R= 3.23D+01 Trust test= 3.23D+01 RLast= 1.28D-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 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00126 0.00245 0.00291 0.00476 0.00535 Eigenvalues --- 0.00682 0.00983 0.01329 0.01480 0.01513 Eigenvalues --- 0.01564 0.01807 0.01893 0.02030 0.02042 Eigenvalues --- 0.02110 0.02119 0.02131 0.02149 0.02171 Eigenvalues --- 0.02174 0.02197 0.02208 0.02213 0.02230 Eigenvalues --- 0.02239 0.02257 0.02264 0.02274 0.02464 Eigenvalues --- 0.02493 0.02591 0.02887 0.03899 0.03978 Eigenvalues --- 0.04793 0.04978 0.05225 0.05467 0.05630 Eigenvalues --- 0.05672 0.05895 0.06002 0.06224 0.07056 Eigenvalues --- 0.08068 0.08180 0.08444 0.09330 0.12465 Eigenvalues --- 0.14634 0.15062 0.15805 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16009 0.16020 0.16031 Eigenvalues --- 0.16033 0.16061 0.16209 0.16612 0.17293 Eigenvalues --- 0.18006 0.19337 0.19457 0.19940 0.21923 Eigenvalues --- 0.22494 0.22738 0.23298 0.23835 0.23957 Eigenvalues --- 0.24088 0.24263 0.24649 0.24919 0.24969 Eigenvalues --- 0.25029 0.25317 0.25931 0.26130 0.27020 Eigenvalues --- 0.27880 0.28245 0.29960 0.30487 0.31187 Eigenvalues --- 0.32137 0.32856 0.33815 0.34143 0.34362 Eigenvalues --- 0.34452 0.34524 0.34570 0.34865 0.35327 Eigenvalues --- 0.35368 0.35385 0.35453 0.35555 0.35641 Eigenvalues --- 0.35681 0.35848 0.35935 0.36131 0.36653 Eigenvalues --- 0.37449 0.41329 0.41649 0.42000 0.42349 Eigenvalues --- 0.43359 0.43636 0.45189 0.45363 0.45896 Eigenvalues --- 0.46491 0.46723 0.47107 0.47180 0.47521 Eigenvalues --- 0.48077 0.48464 0.49328 0.50298 0.51176 Eigenvalues --- 0.52440 0.53202 0.54365 0.55377 0.58717 Eigenvalues --- 0.62052 0.62937 1.22168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-8.16384941D-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= 1.26124625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31859 0.00000 0.00000 0.00000 0.00000 3.31859 R2 3.23271 0.00000 0.00000 0.00000 0.00000 3.23271 R3 2.56507 0.00000 0.00000 0.00000 0.00000 2.56507 R4 2.53950 -0.00000 0.00000 -0.00000 -0.00000 2.53950 R5 2.66795 -0.00000 0.00000 -0.00000 -0.00000 2.66795 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84054 R7 2.57197 0.00000 0.00000 0.00000 0.00000 2.57197 R8 2.73760 0.00000 0.00000 0.00000 0.00000 2.73760 R9 2.54333 0.00000 0.00000 0.00000 0.00000 2.54333 R10 2.45865 0.00000 0.00000 -0.00000 -0.00000 2.45865 R11 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R12 2.50952 0.00000 0.00000 0.00000 0.00000 2.50952 R13 2.50398 -0.00000 0.00000 -0.00000 -0.00000 2.50398 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.20982 -0.00000 0.00000 -0.00000 -0.00000 2.20982 R16 2.94485 -0.00000 0.00000 0.00000 0.00000 2.94485 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89036 0.00000 0.00000 0.00000 0.00000 2.89036 R19 2.88155 0.00000 0.00000 0.00000 0.00000 2.88155 R20 2.83713 0.00000 0.00000 0.00000 0.00000 2.83713 R21 2.07108 0.00000 0.00000 -0.00000 -0.00000 2.07108 R22 2.06696 0.00000 0.00000 0.00000 0.00000 2.06696 R23 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R24 2.63627 0.00000 0.00000 0.00000 0.00000 2.63627 R25 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R29 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R30 2.62877 -0.00000 0.00000 -0.00000 -0.00000 2.62877 R31 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R32 2.60156 -0.00000 0.00000 -0.00000 -0.00000 2.60156 R33 2.76644 -0.00000 0.00000 -0.00000 -0.00000 2.76644 R34 2.62182 -0.00000 0.00000 -0.00000 -0.00000 2.62182 R35 2.04611 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0.00000 -0.00189 D103 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D104 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D105 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D106 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D107 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D108 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D109 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D110 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D111 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D112 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D113 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D114 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D115 3.14066 -0.00000 0.00000 -0.00000 -0.00000 3.14066 D116 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D117 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D122 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D123 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D124 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.055925D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759286 -1.459886 2.590192 2 9 0 -3.560353 -1.039143 1.722538 3 9 0 -6.949742 -0.992267 -1.515109 4 8 0 -0.808379 0.394024 -1.199176 5 7 0 -2.252351 1.997068 0.863502 6 7 0 1.599775 -1.024738 0.196919 7 7 0 -2.028299 2.789275 -0.220293 8 7 0 -3.933410 3.411146 0.844835 9 7 0 8.791488 0.594484 -1.732715 10 6 0 -1.523176 -0.147209 -0.108594 11 6 0 -0.842850 -1.502970 0.248510 12 6 0 -1.423928 0.829575 1.085623 13 6 0 -2.986160 -0.387312 -0.484683 14 6 0 -0.759375 -2.411971 -0.972928 15 6 0 0.516132 -1.311738 0.857306 16 6 0 -3.939136 -0.820220 0.437599 17 6 0 -3.440624 -0.167959 -1.786932 18 6 0 2.688560 -0.896583 1.031524 19 6 0 -5.272234 -1.030559 0.126403 20 6 0 -4.767856 -0.366642 -2.153119 21 6 0 -3.394336 2.373508 1.468102 22 6 0 2.415722 -1.096014 2.366083 23 6 0 -5.662152 -0.795906 -1.184247 24 6 0 3.996686 -0.576526 0.457514 25 6 0 -3.065685 3.617167 -0.175990 26 6 0 5.137802 -0.432940 1.263594 27 6 0 4.128394 -0.406771 -0.929900 28 6 0 6.368770 -0.132338 0.708426 29 6 0 5.355110 -0.106113 -1.497321 30 6 0 6.488553 0.033661 -0.681372 31 6 0 7.752927 0.341836 -1.258349 32 1 0 -1.482696 -1.971546 1.004940 33 1 0 -0.383329 1.149319 1.191891 34 1 0 -1.748656 0.370447 2.020194 35 1 0 -0.117402 -1.966331 -1.734134 36 1 0 -1.750827 -2.572548 -1.404076 37 1 0 -0.343855 -3.383658 -0.697221 38 1 0 -1.065017 1.331074 -1.267657 39 1 0 -2.719149 0.163033 -2.526295 40 1 0 -5.976122 -1.362177 0.879350 41 1 0 -5.108980 -0.194196 -3.167142 42 1 0 -3.776609 1.873289 2.347367 43 1 0 3.089520 -1.059495 3.210246 44 1 0 -3.187665 4.401881 -0.909398 45 1 0 5.064943 -0.557285 2.339559 46 1 0 3.248823 -0.515173 -1.554999 47 1 0 7.243365 -0.024112 1.340989 48 1 0 5.446095 0.022354 -2.570782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425961 0.000000 3 F 8.746501 4.687485 0.000000 4 O 4.500430 4.261894 6.303805 0.000000 5 N 4.899179 3.415756 6.054701 2.984870 0.000000 6 N 2.573622 5.380952 8.719309 3.124287 4.941105 7 N 5.807308 4.558351 6.340127 2.860707 1.361030 8 N 6.985315 4.551330 5.835892 4.800711 2.196798 9 N 9.350093 12.929636 15.822499 9.616771 11.431272 10 C 3.770437 2.880743 5.669218 1.411821 2.464669 11 C 2.837634 3.126135 6.376936 2.386540 3.822980 12 C 3.503111 2.908966 6.373189 2.406016 1.448676 13 C 4.963228 2.372004 4.139775 2.421511 2.835727 14 C 3.988561 4.122581 6.374180 2.815528 5.004106 15 C 1.756123 4.176202 7.840261 2.982125 4.314247 16 C 5.207494 1.357377 3.592551 3.735648 3.311155 17 C 6.202220 3.617965 3.614869 2.754995 3.622724 18 C 2.543395 6.288620 9.969522 4.343992 5.728355 19 C 6.529457 2.340568 2.347352 4.869559 4.339301 20 C 7.365017 4.114734 2.357772 4.143197 4.584200 21 C 5.762515 3.426148 5.733141 4.209502 1.345875 22 C 1.710675 6.010895 10.138360 5.032506 5.797915 23 C 7.478110 3.595291 1.343844 4.997527 4.860116 24 C 3.976104 7.676141 11.130516 5.174479 6.770427 25 C 6.932434 5.052755 6.174627 4.065832 2.089683 26 C 4.688911 8.731324 12.415424 6.488927 7.789697 27 C 4.985077 8.157951 11.109023 5.008544 7.050436 28 C 6.063806 10.021887 13.530202 7.444963 8.881563 29 C 6.297783 9.524889 12.336733 6.190930 8.238345 30 C 6.764489 10.387983 13.503163 7.324151 9.090930 31 C 8.183428 11.780624 14.765305 8.561669 10.360871 32 H 2.793081 2.387673 6.099035 3.302840 4.045031 33 H 3.173132 3.894154 7.418357 2.543293 2.078404 34 H 3.156706 2.314690 6.434801 3.353956 2.058529 35 H 4.441268 4.966102 6.904900 2.516924 5.197524 36 H 4.846943 3.924465 5.434919 3.119413 5.125897 37 H 3.965464 4.658094 7.072867 3.839092 5.918651 38 H 5.099073 4.559156 6.331599 0.973969 2.528863 39 H 6.396235 4.495046 4.500571 2.337872 3.882308 40 H 6.949981 2.579003 2.611170 5.840384 5.015102 41 H 8.317777 5.198187 2.598948 4.765928 5.404448 42 H 5.634125 2.986543 5.761850 4.855573 2.130854 43 H 2.444334 6.814286 11.095958 6.062122 6.586757 44 H 7.885802 6.055636 6.604312 4.669892 3.130673 45 H 4.406380 8.660752 12.625385 6.922683 7.889630 46 H 4.926752 7.575069 10.209796 4.173025 6.513327 47 H 6.757606 10.858001 14.509959 8.453275 9.720174 48 H 7.127333 10.033717 12.482014 6.413882 8.657937 6 7 8 9 10 6 N 0.000000 7 N 5.280500 0.000000 8 N 7.121306 2.269508 0.000000 9 N 7.620112 11.143264 13.285344 0.000000 10 C 3.258253 2.981705 4.402289 10.468055 0.000000 11 C 2.489535 4.477548 5.835726 10.057089 1.558350 12 C 3.656645 2.431276 3.608322 10.599671 1.545999 13 C 4.679924 3.328378 4.134390 11.884212 1.529514 14 C 2.976331 5.406439 6.876587 10.041665 2.541576 15 C 1.301062 4.945063 6.488775 8.878255 2.539264 16 C 5.547909 4.136734 4.250921 12.991553 2.566736 17 C 5.484101 3.632389 4.469790 12.255971 2.548305 18 C 1.377839 6.115665 7.902017 6.863674 4.427205 19 C 6.872374 5.023389 4.694394 14.278843 3.858882 20 C 6.819274 4.604432 4.894457 13.599865 3.841378 21 C 6.172935 2.211243 1.325049 12.724169 3.513009 22 C 2.318646 6.444698 7.933484 7.765843 4.747544 23 C 7.395645 5.194961 4.980463 14.530716 4.325386 24 C 2.452343 6.934586 8.884704 5.399860 5.565399 25 C 6.591878 1.327982 1.355535 12.335014 4.068711 26 C 3.742413 7.996099 9.860996 4.835586 6.806847 27 C 2.836463 6.973028 9.094991 4.836473 5.716831 28 C 4.878661 8.939190 10.895403 3.515253 7.934139 29 C 4.221002 8.032982 10.204578 3.514960 7.017198 30 C 5.078558 8.963413 11.061375 2.592943 8.034213 31 C 6.468896 10.136070 12.264360 1.169386 9.359871 32 H 3.324300 4.946139 5.916503 10.937921 2.137709 33 H 3.106316 2.718390 4.223669 9.645643 2.161365 34 H 4.059909 3.308884 3.924343 11.190583 2.202396 35 H 2.750321 5.344065 7.080272 9.269634 2.815632 36 H 4.023112 5.497952 6.754691 11.012651 2.759051 37 H 3.184602 6.416379 7.837870 10.017603 3.494550 38 H 3.846551 2.037458 4.125166 9.894925 1.933562 39 H 5.242118 3.562593 4.836237 11.546024 2.715121 40 H 7.614052 5.833444 5.192155 15.123945 4.720266 41 H 7.550769 5.203423 5.520544 13.996522 4.713270 42 H 6.475222 3.238595 2.155735 13.275522 3.897707 43 H 3.361649 7.264550 8.654671 7.725345 5.755338 44 H 7.320636 2.102259 2.148260 12.596596 4.909790 45 H 4.100830 8.250236 9.947512 5.638894 7.040236 46 H 2.459316 6.367797 8.529927 5.655445 4.999946 47 H 5.844678 9.814097 11.703310 3.496713 8.886432 48 H 4.852911 8.309466 10.541606 3.495904 7.393366 11 12 13 14 15 11 C 0.000000 12 C 2.545423 0.000000 13 C 2.525083 2.527299 0.000000 14 C 1.524848 3.897035 3.048967 0.000000 15 C 1.501343 2.898479 3.862841 2.487405 0.000000 16 C 3.176302 3.077016 1.395055 3.825460 4.501906 17 C 3.560016 3.648795 1.396605 3.589887 4.894501 18 C 3.667652 4.460393 5.895819 4.266436 2.218592 19 C 4.456179 4.380601 2.452209 4.845898 5.841101 20 C 4.739698 4.806479 2.441014 4.652327 6.154380 21 C 4.798393 2.532297 3.406186 5.983516 5.407945 22 C 3.907431 4.482230 6.148939 4.791866 2.435445 23 C 5.077244 5.075140 2.795939 5.166580 6.527266 24 C 4.931844 5.635131 7.048664 5.294822 3.579753 25 C 5.597946 3.472420 4.017146 6.504205 6.179904 26 C 6.159834 6.684453 8.310072 6.610241 4.721990 27 C 5.225282 6.034829 7.128497 5.283272 4.130558 28 C 7.355108 7.860897 9.434152 7.670341 5.972146 29 C 6.588918 7.314538 8.407216 6.555829 5.514844 30 C 7.548204 8.146355 9.486099 7.654971 6.312483 31 C 8.919715 9.484027 10.791580 8.951212 7.718906 32 H 1.095971 2.802899 2.643705 2.151541 2.110084 33 H 2.852327 1.093789 3.456423 4.184572 2.641549 34 H 2.732955 1.090720 2.894827 4.204677 3.051445 35 H 2.161447 4.180327 3.504882 1.090943 2.746892 36 H 2.167824 4.228463 2.673310 1.093001 3.441306 37 H 2.163421 4.700684 4.000630 1.092176 2.729283 38 H 3.221790 2.432744 2.693824 3.767051 3.741651 39 H 3.741071 3.894590 2.131281 3.589472 4.908232 40 H 5.173806 5.056560 3.427947 5.634488 6.492487 41 H 5.619559 5.719591 3.426259 5.352772 7.006209 42 H 4.940777 2.866435 3.708859 6.204153 5.549081 43 H 4.942881 5.334212 7.142703 5.843126 3.496037 44 H 6.458032 4.455586 4.812209 7.233893 7.034543 45 H 6.337887 6.752865 8.533785 6.952345 4.843342 46 H 4.579320 5.533158 6.327474 4.472393 3.731130 47 H 8.292611 8.712977 10.397508 8.666021 6.866411 48 H 7.058743 7.824201 8.696123 6.854701 6.151108 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.654693 6.785387 0.000000 19 C 1.385004 2.785628 8.013204 0.000000 20 C 2.757595 1.391083 8.125326 2.427221 0.000000 21 C 3.399800 4.129944 6.919951 4.112703 4.744283 22 C 6.646754 7.239172 1.376685 8.007817 8.518155 23 C 2.366381 2.385945 8.640264 1.387408 1.386632 24 C 7.939588 7.779335 1.463939 9.285939 9.147494 25 C 4.563968 4.130725 7.412379 5.153800 4.762054 26 C 9.122667 9.108530 2.503519 10.489004 10.478568 27 C 8.193048 7.621127 2.481980 9.480332 8.980041 28 C 10.334383 10.121872 3.772587 11.690104 11.500773 29 C 9.520340 8.800718 3.759041 10.790344 10.147531 30 C 10.522258 9.992571 4.270751 11.836434 11.359270 31 C 11.871434 11.217615 5.694297 13.170263 12.572691 32 H 2.771557 3.857584 4.307624 4.002235 4.831287 33 H 4.134223 4.467176 3.694312 5.457887 5.719380 34 H 2.953049 4.200815 4.719293 4.238498 5.203404 35 H 4.542647 3.778986 4.082481 5.559637 4.935714 36 H 3.354269 2.963789 5.333775 4.137681 3.811765 37 H 4.559066 4.595451 4.285982 5.523075 5.549217 38 H 3.974484 2.856616 4.933359 5.022090 4.168609 39 H 3.352585 1.084777 6.559282 3.870364 2.148725 40 H 2.153642 3.868328 8.678516 1.082755 3.412750 41 H 3.841172 2.165428 8.883905 3.401998 1.083672 42 H 3.305846 4.622987 7.155561 3.949925 5.123889 43 H 7.559552 8.270997 2.221292 8.912343 9.538557 44 H 5.445130 4.660203 8.146835 5.910136 5.175196 45 H 9.206521 9.461721 2.733729 10.582026 10.812236 46 H 7.465270 6.702466 2.673849 8.700641 8.040333 47 H 11.247143 11.133383 4.647927 12.614610 12.513814 48 H 9.891555 8.923252 4.628720 11.102523 10.229886 21 22 23 24 25 21 C 0.000000 22 C 6.826473 0.000000 23 C 4.714142 8.828758 0.000000 24 C 8.021921 2.532183 9.799830 0.000000 25 C 2.087519 7.663030 5.218566 8.238051 0.000000 26 C 8.984173 3.010792 11.079832 1.404467 9.261370 27 C 8.370893 3.777805 9.801577 1.403952 8.277393 28 C 10.108147 4.393528 12.196952 2.426323 10.190679 29 C 9.565305 4.954371 11.043274 2.426516 9.301533 30 C 10.381070 5.210671 12.189368 2.806918 10.216672 31 C 11.654300 6.609817 13.463443 4.230475 11.355248 32 H 4.769527 4.221011 4.862357 5.680615 5.927408 33 H 3.262069 3.775571 6.107037 4.764702 3.893123 34 H 2.650533 4.428566 5.190787 6.028904 4.135091 35 H 6.310849 4.897546 5.693551 4.864216 6.503509 36 H 5.950966 5.809852 4.301540 6.362666 6.445899 37 H 6.865787 4.715126 5.934470 5.296575 7.529382 38 H 3.741227 5.586624 5.066030 5.677675 3.228100 39 H 4.614899 7.203296 3.373711 7.385967 4.192262 40 H 4.579038 8.526679 2.162792 10.012597 5.863297 41 H 5.569434 9.383550 2.144744 9.808031 5.258187 42 H 1.081415 6.867465 4.811671 8.366437 3.148628 43 H 7.540621 1.080716 9.796571 2.938323 8.439449 44 H 3.132014 8.506090 5.763299 8.846914 1.080991 45 H 8.994909 2.703572 11.293570 2.164172 9.479512 46 H 7.849534 4.050471 8.923102 2.147853 7.671435 47 H 10.905294 5.050339 13.172883 3.409782 11.037964 48 H 9.999687 5.899707 11.224312 3.410281 9.545057 26 27 28 29 30 26 C 0.000000 27 C 2.414747 0.000000 28 C 1.383422 2.789034 0.000000 29 C 2.788672 1.384627 2.427657 0.000000 30 C 2.413532 2.413731 1.404792 1.403568 0.000000 31 C 3.714748 3.715579 2.451313 2.450978 1.423558 32 H 6.801853 6.138115 8.069456 7.516431 8.390787 33 H 5.743829 5.222936 6.889647 6.460469 7.209478 34 H 6.974323 6.621695 8.238091 7.941254 8.675453 35 H 6.241381 4.594106 7.169384 5.784884 6.981900 36 H 7.690747 6.283364 8.737571 7.522388 8.671909 37 H 6.526875 5.377454 7.589879 6.622738 7.639380 38 H 6.927766 5.486867 7.829922 6.583030 7.686574 39 H 8.743576 7.054218 9.650955 8.144009 9.391605 40 H 11.159320 10.309579 12.407178 11.645732 12.639317 41 H 11.166242 9.506815 12.114562 10.596850 11.863125 42 H 9.271461 8.855972 10.470788 10.103858 10.859606 43 H 2.894389 4.318115 4.227553 5.310652 5.281392 44 H 9.869691 8.754900 10.700559 9.677121 10.618971 45 H 1.085575 3.404283 2.130996 3.874197 3.391446 46 H 3.394034 1.084502 3.873465 2.146416 3.400043 47 H 2.146282 3.873811 1.084788 3.410020 2.159403 48 H 3.873600 2.147784 3.410054 1.084943 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.786263 0.000000 33 H 8.535477 3.314115 0.000000 34 H 10.051356 2.566400 1.776751 0.000000 35 H 8.215601 3.060487 4.282478 4.713439 0.000000 36 H 9.941640 2.497289 4.739345 4.515180 1.773277 37 H 8.930401 2.487644 4.911028 4.842636 1.770674 38 H 8.873264 4.030689 2.558732 3.492869 3.462435 39 H 10.550073 4.307536 4.500414 4.653541 3.454098 40 H 13.998578 4.536296 6.138780 4.709031 6.443593 41 H 13.013819 5.806477 6.567951 6.206372 5.487242 42 H 12.176894 4.674067 3.656994 2.545225 6.692618 43 H 6.609042 5.157554 4.584026 5.183522 5.962683 44 H 11.674857 6.869657 4.781095 5.187072 7.117642 45 H 4.580243 6.830294 5.823513 6.883881 6.740704 46 H 4.594499 5.573292 4.848553 6.208150 3.670071 47 H 2.673973 8.947043 7.717878 9.026264 8.210329 48 H 2.673205 8.047954 7.029221 8.541819 5.967190 36 37 38 39 40 36 H 0.000000 37 H 1.771190 0.000000 38 H 3.965755 4.803559 0.000000 39 H 3.111338 4.643980 2.384249 0.000000 40 H 4.952994 6.188246 5.998516 4.953036 0.000000 41 H 4.476847 6.243364 4.721031 2.499918 4.300025 42 H 6.159755 6.977737 4.551388 5.272171 4.178656 43 H 6.856401 5.697200 6.559467 8.254884 9.365391 44 H 7.138058 8.291375 3.750179 4.560888 6.648268 45 H 8.033106 6.816562 7.358962 9.208012 11.166251 46 H 5.408518 4.676679 4.701107 6.084412 9.578261 47 H 9.742966 8.544400 8.813102 10.688433 13.295050 48 H 7.738889 6.973857 6.767973 8.166577 12.011968 41 42 43 44 45 41 H 0.000000 42 H 6.038172 0.000000 43 H 10.422822 7.515950 0.000000 44 H 5.469258 4.164991 9.284457 0.000000 45 H 11.574295 9.169558 2.216440 10.161427 0.000000 46 H 8.517917 8.383908 4.798877 8.125430 4.297400 47 H 13.150384 11.227322 4.671249 11.552491 2.454983 48 H 10.574127 10.614727 6.335939 9.822539 4.959104 46 47 48 46 H 0.000000 47 H 4.958251 0.000000 48 H 2.479668 4.305147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935936 0.0606040 0.0594383 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2043599302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2953. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3481 800. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2589 183. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829683 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000478 -0.000004322 -0.000002105 2 9 -0.000000287 -0.000003118 -0.000002294 3 9 0.000000366 0.000002129 -0.000002900 4 8 0.000000237 0.000001967 0.000000703 5 7 -0.000000266 -0.000001605 0.000003102 6 7 0.000000003 -0.000000250 -0.000001197 7 7 -0.000000081 0.000000189 0.000004350 8 7 -0.000000317 -0.000001670 0.000005122 9 7 0.000000341 0.000003345 0.000002983 10 6 0.000000025 0.000000057 -0.000000365 11 6 0.000000019 -0.000000496 -0.000002501 12 6 -0.000000259 -0.000001943 0.000001275 13 6 0.000000127 0.000000629 -0.000001043 14 6 0.000000319 0.000001558 -0.000004012 15 6 -0.000000111 -0.000001475 -0.000001886 16 6 -0.000000091 -0.000000983 -0.000001969 17 6 0.000000350 0.000002778 -0.000000832 18 6 -0.000000191 -0.000001628 -0.000000782 19 6 0.000000028 -0.000000528 -0.000002634 20 6 0.000000432 0.000003314 -0.000001391 21 6 -0.000000540 -0.000002648 0.000003426 22 6 -0.000000431 -0.000003883 -0.000001133 23 6 0.000000279 0.000001647 -0.000002316 24 6 -0.000000062 -0.000000584 0.000000040 25 6 -0.000000221 0.000000071 0.000005728 26 6 -0.000000226 -0.000001870 0.000000510 27 6 0.000000225 0.000001757 0.000000363 28 6 -0.000000130 -0.000000870 0.000001222 29 6 0.000000359 0.000002775 0.000001145 30 6 0.000000151 0.000001454 0.000001569 31 6 0.000000087 0.000002489 0.000002440 32 1 -0.000000116 -0.000001805 -0.000003414 33 1 -0.000000315 -0.000002050 0.000002041 34 1 -0.000000457 -0.000003525 0.000000464 35 1 0.000000451 0.000002867 -0.000003125 36 1 0.000000412 0.000002228 -0.000004485 37 1 0.000000314 0.000001118 -0.000005552 38 1 0.000000178 0.000002047 0.000002206 39 1 0.000000500 0.000004053 -0.000000087 40 1 -0.000000115 -0.000001834 -0.000003324 41 1 0.000000657 0.000005002 -0.000001180 42 1 -0.000000594 -0.000004190 0.000002556 43 1 -0.000000614 -0.000005255 -0.000000944 44 1 -0.000000051 0.000001309 0.000006926 45 1 -0.000000459 -0.000003684 0.000000302 46 1 0.000000338 0.000002751 -0.000000005 47 1 -0.000000300 -0.000001893 0.000001636 48 1 0.000000515 0.000004572 0.000001370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006926 RMS 0.000002138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000018 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 21 33 Trust test= 0.00D+00 RLast= 1.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00126 0.00244 0.00292 0.00477 0.00534 Eigenvalues --- 0.00685 0.00984 0.01328 0.01479 0.01511 Eigenvalues --- 0.01566 0.01807 0.01893 0.02030 0.02042 Eigenvalues --- 0.02110 0.02119 0.02131 0.02149 0.02171 Eigenvalues --- 0.02174 0.02197 0.02208 0.02213 0.02230 Eigenvalues --- 0.02239 0.02257 0.02264 0.02274 0.02464 Eigenvalues --- 0.02489 0.02592 0.02891 0.03898 0.03952 Eigenvalues --- 0.04791 0.04978 0.05218 0.05467 0.05630 Eigenvalues --- 0.05672 0.05895 0.05983 0.06260 0.07057 Eigenvalues --- 0.08081 0.08180 0.08450 0.09333 0.12473 Eigenvalues --- 0.14622 0.15082 0.15796 0.15998 0.15999 Eigenvalues --- 0.16003 0.16005 0.16010 0.16017 0.16033 Eigenvalues --- 0.16035 0.16062 0.16225 0.16614 0.17280 Eigenvalues --- 0.18026 0.19353 0.19490 0.19933 0.21917 Eigenvalues --- 0.22496 0.22740 0.23298 0.23833 0.23946 Eigenvalues --- 0.24126 0.24271 0.24636 0.24919 0.24970 Eigenvalues --- 0.25030 0.25318 0.25937 0.26137 0.27025 Eigenvalues --- 0.27872 0.28250 0.29952 0.30424 0.31215 Eigenvalues --- 0.32092 0.32864 0.33804 0.34165 0.34356 Eigenvalues --- 0.34455 0.34525 0.34567 0.34862 0.35328 Eigenvalues --- 0.35368 0.35386 0.35451 0.35554 0.35640 Eigenvalues --- 0.35677 0.35837 0.35935 0.36133 0.36660 Eigenvalues --- 0.37461 0.41405 0.41714 0.42057 0.42358 Eigenvalues --- 0.43362 0.43652 0.45198 0.45378 0.45855 Eigenvalues --- 0.46523 0.46724 0.47103 0.47223 0.47512 Eigenvalues --- 0.48069 0.48474 0.49343 0.50338 0.51068 Eigenvalues --- 0.52442 0.53180 0.54367 0.55401 0.58772 Eigenvalues --- 0.62028 0.62968 1.22202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.91262323D-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= 1.26145801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31859 -0.00000 0.00000 -0.00000 -0.00000 3.31859 R2 3.23271 0.00000 0.00000 0.00000 0.00000 3.23271 R3 2.56507 -0.00000 0.00000 -0.00000 -0.00000 2.56507 R4 2.53950 -0.00000 0.00000 -0.00000 -0.00000 2.53950 R5 2.66795 0.00000 0.00000 0.00000 0.00000 2.66795 R6 1.84054 0.00000 0.00000 0.00000 0.00000 1.84054 R7 2.57197 0.00000 0.00000 0.00000 0.00000 2.57197 R8 2.73760 -0.00000 0.00000 -0.00000 -0.00000 2.73760 R9 2.54333 0.00000 0.00000 0.00000 0.00000 2.54333 R10 2.45865 0.00000 0.00000 0.00000 0.00000 2.45865 R11 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R12 2.50952 0.00000 0.00000 0.00000 0.00000 2.50952 R13 2.50398 -0.00000 0.00000 -0.00000 -0.00000 2.50398 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.20982 0.00000 0.00000 0.00000 0.00000 2.20982 R16 2.94485 -0.00000 0.00000 -0.00000 -0.00000 2.94485 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89036 0.00000 0.00000 0.00000 0.00000 2.89036 R19 2.88155 -0.00000 0.00000 -0.00000 -0.00000 2.88155 R20 2.83713 0.00000 0.00000 0.00000 0.00000 2.83713 R21 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 R22 2.06696 0.00000 0.00000 0.00000 0.00000 2.06696 R23 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R24 2.63627 0.00000 0.00000 0.00000 0.00000 2.63627 R25 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R29 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R30 2.62877 0.00000 0.00000 0.00000 0.00000 2.62877 R31 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R32 2.60156 0.00000 0.00000 0.00000 0.00000 2.60156 R33 2.76644 0.00000 0.00000 0.00000 0.00000 2.76644 R34 2.62182 -0.00000 0.00000 -0.00000 -0.00000 2.62182 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R39 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R41 2.65308 -0.00000 0.00000 -0.00000 -0.00000 2.65308 R42 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R43 2.61429 -0.00000 0.00000 -0.00000 -0.00000 2.61429 R44 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R45 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R46 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R47 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R48 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R49 2.65236 -0.00000 0.00000 -0.00000 -0.00000 2.65236 R50 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 R51 2.69013 -0.00000 0.00000 -0.00000 -0.00000 2.69013 A1 1.55765 -0.00000 0.00000 0.00000 0.00000 1.55765 A2 1.86474 0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A4 1.91197 0.00000 0.00000 0.00000 0.00000 1.91197 A5 2.26758 0.00000 0.00000 -0.00000 -0.00000 2.26757 A6 1.95112 0.00000 0.00000 -0.00000 -0.00000 1.95112 A7 1.78003 -0.00000 0.00000 -0.00000 -0.00000 1.78003 A8 1.78526 -0.00000 0.00000 -0.00000 -0.00000 1.78526 A9 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.91490 -0.00000 0.00000 -0.00000 -0.00000 1.91490 A14 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A15 1.93796 -0.00000 0.00000 0.00000 0.00000 1.93796 A16 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A17 1.84964 -0.00000 0.00000 -0.00000 -0.00000 1.84964 A18 1.92964 0.00000 0.00000 0.00000 0.00000 1.92964 A19 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.87868 0.00000 0.00000 0.00000 0.00000 1.87868 A21 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A22 1.90006 0.00000 0.00000 0.00000 0.00000 1.90006 A23 1.87587 0.00000 0.00000 -0.00000 -0.00000 1.87587 A24 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A25 1.95714 0.00000 0.00000 0.00000 0.00000 1.95714 A26 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A27 2.14070 -0.00000 0.00000 -0.00000 -0.00000 2.14070 A28 2.11282 0.00000 0.00000 0.00000 0.00000 2.11282 A29 2.02962 -0.00000 0.00000 0.00000 0.00000 2.02962 A30 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92582 A31 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93253 A32 1.92728 -0.00000 0.00000 -0.00000 -0.00000 1.92728 A33 1.89501 0.00000 0.00000 0.00000 0.00000 1.89501 A34 1.89198 0.00000 0.00000 0.00000 0.00000 1.89198 A35 1.89017 0.00000 0.00000 0.00000 0.00000 1.89017 A36 1.98684 0.00000 0.00000 0.00000 0.00000 1.98684 A37 2.11148 0.00000 0.00000 0.00000 0.00000 2.11148 A38 2.18486 -0.00000 0.00000 -0.00000 -0.00000 2.18486 A39 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A40 2.04519 0.00000 0.00000 0.00000 0.00000 2.04519 A41 2.16047 0.00000 0.00000 -0.00000 -0.00000 2.16047 A42 2.13352 -0.00000 0.00000 -0.00000 -0.00000 2.13352 A43 2.05673 0.00000 0.00000 -0.00000 -0.00000 2.05673 A44 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A45 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A46 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A47 2.20045 -0.00000 0.00000 -0.00000 -0.00000 2.20045 A48 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A49 2.11296 -0.00000 0.00000 0.00000 0.00000 2.11296 A50 2.12472 -0.00000 0.00000 -0.00000 -0.00000 2.12472 A51 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A54 1.93150 0.00000 0.00000 0.00000 0.00000 1.93150 A55 2.13627 -0.00000 0.00000 -0.00000 -0.00000 2.13627 A56 2.21537 0.00000 0.00000 0.00000 0.00000 2.21537 A57 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A58 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A59 2.25075 0.00000 0.00000 0.00000 0.00000 2.25075 A60 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 A61 2.08420 -0.00000 0.00000 0.00000 0.00000 2.08420 A62 2.13078 0.00000 0.00000 0.00000 0.00000 2.13078 A63 2.12154 0.00000 0.00000 0.00000 0.00000 2.12154 A64 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A65 2.06985 -0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.01577 0.00000 0.00000 0.00000 0.00000 2.01577 A67 2.11539 -0.00000 0.00000 -0.00000 -0.00000 2.11539 A68 2.15200 -0.00000 0.00000 -0.00000 -0.00000 2.15200 A69 2.11162 -0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09742 0.00000 0.00000 0.00000 0.00000 2.09742 A71 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A72 2.11104 -0.00000 0.00000 -0.00000 -0.00000 2.11104 A73 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A74 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A75 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A76 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A77 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A78 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A79 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A80 2.08941 0.00000 0.00000 0.00000 0.00000 2.08941 A81 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A82 2.09705 -0.00000 0.00000 -0.00000 -0.00000 2.09705 A83 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A84 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 A85 3.14214 0.00000 0.00000 0.00000 0.00000 3.14214 D1 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D2 -3.12887 -0.00000 0.00000 -0.00000 -0.00000 -3.12887 D3 -0.00651 0.00000 0.00000 0.00000 0.00000 -0.00651 D4 -3.13664 0.00000 0.00000 0.00000 0.00000 -3.13664 D5 -2.87720 -0.00000 0.00000 -0.00000 -0.00000 -2.87720 D6 -0.80213 0.00000 0.00000 -0.00000 -0.00000 -0.80213 D7 1.32126 -0.00000 0.00000 -0.00000 -0.00000 1.32126 D8 3.00397 0.00000 0.00000 0.00000 0.00000 3.00397 D9 0.01615 0.00000 0.00000 0.00000 0.00000 0.01615 D10 -1.03722 0.00000 0.00000 0.00000 0.00000 -1.03722 D11 1.04781 0.00000 0.00000 0.00000 0.00000 1.04781 D12 3.10282 0.00000 0.00000 0.00000 0.00000 3.10282 D13 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 D14 -2.28313 -0.00000 0.00000 -0.00000 -0.00000 -2.28313 D15 -0.22811 0.00000 0.00000 -0.00000 -0.00000 -0.22811 D16 -0.02296 -0.00000 0.00000 -0.00000 -0.00000 -0.02296 D17 3.12840 -0.00000 0.00000 -0.00000 -0.00000 3.12840 D18 -2.99037 -0.00000 0.00000 -0.00000 -0.00000 -2.99037 D19 0.16100 0.00000 0.00000 0.00000 0.00000 0.16100 D20 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00691 D21 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D22 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D23 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D24 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D25 3.12815 -0.00000 0.00000 -0.00000 -0.00000 3.12815 D26 0.01844 0.00000 0.00000 0.00000 0.00000 0.01844 D27 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D28 -0.00832 -0.00000 0.00000 -0.00000 -0.00000 -0.00832 D29 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0.00000 3.13984 D102 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D103 -0.00140 0.00000 0.00000 -0.00000 -0.00000 -0.00140 D104 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D105 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D106 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D108 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D109 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D110 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D111 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D113 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D114 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D115 3.14066 -0.00000 0.00000 0.00000 0.00000 3.14066 D116 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D117 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D120 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D122 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D123 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D124 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.724562D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759287 -1.459883 2.590193 2 9 0 -3.560354 -1.039143 1.722537 3 9 0 -6.949740 -0.992268 -1.515113 4 8 0 -0.808377 0.394027 -1.199174 5 7 0 -2.252354 1.997068 0.863504 6 7 0 1.599776 -1.024737 0.196920 7 7 0 -2.028302 2.789275 -0.220291 8 7 0 -3.933414 3.411143 0.844836 9 7 0 8.791489 0.594479 -1.732717 10 6 0 -1.523175 -0.147208 -0.108593 11 6 0 -0.842849 -1.502969 0.248512 12 6 0 -1.423929 0.829576 1.085625 13 6 0 -2.986159 -0.387311 -0.484683 14 6 0 -0.759375 -2.411969 -0.972926 15 6 0 0.516132 -1.311736 0.857307 16 6 0 -3.939136 -0.820219 0.437598 17 6 0 -3.440622 -0.167958 -1.786932 18 6 0 2.688561 -0.896582 1.031524 19 6 0 -5.272234 -1.030559 0.126401 20 6 0 -4.767854 -0.366641 -2.153121 21 6 0 -3.394340 2.373506 1.468103 22 6 0 2.415723 -1.096012 2.366084 23 6 0 -5.662151 -0.795906 -1.184249 24 6 0 3.996687 -0.576526 0.457513 25 6 0 -3.065689 3.617166 -0.175988 26 6 0 5.137803 -0.432940 1.263593 27 6 0 4.128395 -0.406773 -0.929901 28 6 0 6.368771 -0.132339 0.708425 29 6 0 5.355111 -0.106116 -1.497322 30 6 0 6.488554 0.033659 -0.681373 31 6 0 7.752928 0.341832 -1.258351 32 1 0 -1.482695 -1.971544 1.004941 33 1 0 -0.383331 1.149321 1.191894 34 1 0 -1.748658 0.370447 2.020196 35 1 0 -0.117402 -1.966330 -1.734133 36 1 0 -1.750826 -2.572546 -1.404074 37 1 0 -0.343855 -3.383657 -0.697220 38 1 0 -1.065016 1.331077 -1.267654 39 1 0 -2.719146 0.163034 -2.526295 40 1 0 -5.976122 -1.362178 0.879347 41 1 0 -5.108977 -0.194195 -3.167144 42 1 0 -3.776613 1.873286 2.347368 43 1 0 3.089521 -1.059493 3.210246 44 1 0 -3.187670 4.401880 -0.909396 45 1 0 5.064944 -0.557284 2.339559 46 1 0 3.248824 -0.515176 -1.554999 47 1 0 7.243366 -0.024112 1.340988 48 1 0 5.446096 0.022350 -2.570783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425962 0.000000 3 F 8.746502 4.687485 0.000000 4 O 4.500428 4.261894 6.303806 0.000000 5 N 4.899178 3.415755 6.054699 2.984870 0.000000 6 N 2.573622 5.380952 8.719308 3.124287 4.941107 7 N 5.807307 4.558349 6.340124 2.860706 1.361030 8 N 6.985314 4.551328 5.835890 4.800711 2.196798 9 N 9.350093 12.929637 15.822497 9.616771 11.431277 10 C 3.770437 2.880743 5.669218 1.411821 2.464669 11 C 2.837634 3.126134 6.376936 2.386540 3.822980 12 C 3.503110 2.908965 6.373189 2.406015 1.448676 13 C 4.963228 2.372004 4.139775 2.421511 2.835726 14 C 3.988561 4.122579 6.374178 2.815529 5.004106 15 C 1.756123 4.176202 7.840261 2.982124 4.314248 16 C 5.207495 1.357377 3.592551 3.735648 3.311153 17 C 6.202220 3.617965 3.614869 2.754996 3.622724 18 C 2.543395 6.288621 9.969522 4.343991 5.728358 19 C 6.529459 2.340568 2.347352 4.869559 4.339299 20 C 7.365018 4.114734 2.357772 4.143198 4.584199 21 C 5.762515 3.426146 5.733139 4.209502 1.345875 22 C 1.710675 6.010897 10.138361 5.032504 5.797916 23 C 7.478110 3.595291 1.343844 4.997527 4.860114 24 C 3.976104 7.676143 11.130515 5.174479 6.770431 25 C 6.932433 5.052752 6.174624 4.065832 2.089683 26 C 4.688911 8.731325 12.415424 6.488926 7.789700 27 C 4.985077 8.157952 11.109022 5.008544 7.050440 28 C 6.063806 10.021888 13.530201 7.444962 8.881567 29 C 6.297783 9.524890 12.336731 6.190931 8.238350 30 C 6.764489 10.387985 13.503162 7.324151 9.090934 31 C 8.183428 11.780625 14.765304 8.561669 10.360875 32 H 2.793082 2.387672 6.099036 3.302840 4.045029 33 H 3.173132 3.894154 7.418357 2.543293 2.078404 34 H 3.156706 2.314690 6.434801 3.353956 2.058529 35 H 4.441269 4.966100 6.904897 2.516925 5.197524 36 H 4.846943 3.924463 5.434916 3.119415 5.125896 37 H 3.965465 4.658093 7.072865 3.839093 5.918651 38 H 5.099071 4.559155 6.331599 0.973969 2.528863 39 H 6.396234 4.495046 4.500571 2.337873 3.882308 40 H 6.949983 2.579003 2.611170 5.840384 5.015100 41 H 8.317777 5.198187 2.598948 4.765928 5.404447 42 H 5.634125 2.986541 5.761848 4.855573 2.130854 43 H 2.444334 6.814288 11.095959 6.062121 6.586758 44 H 7.885801 6.055633 6.604309 4.669892 3.130672 45 H 4.406380 8.660754 12.625385 6.922682 7.889632 46 H 4.926752 7.575070 10.209795 4.173025 6.513331 47 H 6.757606 10.858003 14.509959 8.453274 9.720178 48 H 7.127333 10.033718 12.482013 6.413883 8.657943 6 7 8 9 10 6 N 0.000000 7 N 5.280502 0.000000 8 N 7.121308 2.269508 0.000000 9 N 7.620112 11.143269 13.285350 0.000000 10 C 3.258254 2.981705 4.402288 10.468055 0.000000 11 C 2.489535 4.477547 5.835726 10.057088 1.558350 12 C 3.656647 2.431276 3.608322 10.599674 1.545999 13 C 4.679924 3.328376 4.134389 11.884212 1.529514 14 C 2.976331 5.406439 6.876586 10.041664 2.541576 15 C 1.301062 4.945064 6.488776 8.878255 2.539264 16 C 5.547909 4.136732 4.250918 12.991553 2.566736 17 C 5.484100 3.632387 4.469789 12.255970 2.548305 18 C 1.377839 6.115667 7.902019 6.863674 4.427205 19 C 6.872374 5.023387 4.694391 14.278843 3.858882 20 C 6.819273 4.604430 4.894455 13.599863 3.841378 21 C 6.172937 2.211243 1.325049 12.724175 3.513008 22 C 2.318646 6.444699 7.933485 7.765843 4.747544 23 C 7.395645 5.194958 4.980460 14.530715 4.325386 24 C 2.452343 6.934590 8.884708 5.399860 5.565399 25 C 6.591880 1.327982 1.355535 12.335020 4.068710 26 C 3.742413 7.996102 9.861000 4.835585 6.806847 27 C 2.836463 6.973033 9.094996 4.836472 5.716832 28 C 4.878661 8.939194 10.895408 3.515253 7.934139 29 C 4.221002 8.032987 10.204583 3.514959 7.017199 30 C 5.078558 8.963417 11.061380 2.592943 8.034214 31 C 6.468895 10.136075 12.264365 1.169386 9.359872 32 H 3.324300 4.946138 5.916501 10.937921 2.137709 33 H 3.106318 2.718390 4.223669 9.645648 2.161365 34 H 4.059911 3.308883 3.924343 11.190587 2.202396 35 H 2.750320 5.344065 7.080272 9.269633 2.815632 36 H 4.023112 5.497951 6.754689 11.012650 2.759051 37 H 3.184602 6.416379 7.837869 10.017601 3.494550 38 H 3.846551 2.037457 4.125167 9.894926 1.933562 39 H 5.242117 3.562592 4.836237 11.546022 2.715121 40 H 7.614052 5.833441 5.192152 15.123945 4.720265 41 H 7.550767 5.203421 5.520543 13.996519 4.713270 42 H 6.475223 3.238595 2.155735 13.275527 3.897707 43 H 3.361649 7.264552 8.654673 7.725345 5.755338 44 H 7.320638 2.102259 2.148260 12.596603 4.909789 45 H 4.100830 8.250238 9.947515 5.638894 7.040236 46 H 2.459316 6.367802 8.529932 5.655445 4.999947 47 H 5.844678 9.814101 11.703314 3.496713 8.886433 48 H 4.852911 8.309472 10.541612 3.495903 7.393367 11 12 13 14 15 11 C 0.000000 12 C 2.545423 0.000000 13 C 2.525083 2.527299 0.000000 14 C 1.524848 3.897035 3.048966 0.000000 15 C 1.501343 2.898480 3.862841 2.487405 0.000000 16 C 3.176302 3.077016 1.395055 3.825458 4.501906 17 C 3.560016 3.648795 1.396605 3.589886 4.894500 18 C 3.667652 4.460395 5.895819 4.266436 2.218592 19 C 4.456179 4.380600 2.452209 4.845897 5.841101 20 C 4.739698 4.806479 2.441014 4.652325 6.154379 21 C 4.798392 2.532297 3.406185 5.983515 5.407946 22 C 3.907431 4.482231 6.148939 4.791866 2.435445 23 C 5.077244 5.075139 2.795939 5.166578 6.527266 24 C 4.931844 5.635134 7.048665 5.294821 3.579753 25 C 5.597946 3.472420 4.017145 6.504204 6.179904 26 C 6.159834 6.684456 8.310073 6.610241 4.721990 27 C 5.225282 6.034833 7.128497 5.283271 4.130558 28 C 7.355108 7.860900 9.434153 7.670340 5.972146 29 C 6.588918 7.314541 8.407216 6.555828 5.514844 30 C 7.548203 8.146358 9.486099 7.654970 6.312483 31 C 8.919715 9.484030 10.791580 8.951211 7.718906 32 H 1.095971 2.802898 2.643705 2.151541 2.110084 33 H 2.852327 1.093789 3.456423 4.184573 2.641550 34 H 2.732955 1.090720 2.894827 4.204677 3.051446 35 H 2.161447 4.180327 3.504881 1.090943 2.746892 36 H 2.167823 4.228463 2.673309 1.093001 3.441306 37 H 2.163421 4.700684 4.000629 1.092176 2.729283 38 H 3.221790 2.432744 2.693824 3.767052 3.741651 39 H 3.741071 3.894590 2.131281 3.589472 4.908232 40 H 5.173805 5.056559 3.427947 5.634486 6.492487 41 H 5.619559 5.719591 3.426259 5.352771 7.006208 42 H 4.940775 2.866434 3.708858 6.204151 5.549082 43 H 4.942881 5.334213 7.142703 5.843126 3.496037 44 H 6.458032 4.455585 4.812207 7.233892 7.034543 45 H 6.337887 6.752867 8.533785 6.952345 4.843342 46 H 4.579320 5.533161 6.327474 4.472392 3.731130 47 H 8.292611 8.712979 10.397508 8.666021 6.866411 48 H 7.058743 7.824205 8.696123 6.854700 6.151108 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.654693 6.785387 0.000000 19 C 1.385004 2.785628 8.013204 0.000000 20 C 2.757595 1.391083 8.125326 2.427221 0.000000 21 C 3.399798 4.129944 6.919954 4.112701 4.744282 22 C 6.646755 7.239172 1.376685 8.007818 8.518155 23 C 2.366381 2.385945 8.640264 1.387408 1.386631 24 C 7.939589 7.779334 1.463939 9.285940 9.147494 25 C 4.563966 4.130723 7.412382 5.153797 4.762052 26 C 9.122668 9.108529 2.503519 10.489005 10.478567 27 C 8.193049 7.621126 2.481980 9.480332 8.980040 28 C 10.334383 10.121871 3.772587 11.690105 11.500772 29 C 9.520340 8.800717 3.759041 10.790344 10.147530 30 C 10.522258 9.992570 4.270751 11.836434 11.359269 31 C 11.871435 11.217613 5.694296 13.170263 12.572690 32 H 2.771557 3.857585 4.307624 4.002235 4.831287 33 H 4.134223 4.467176 3.694314 5.457886 5.719380 34 H 2.953049 4.200815 4.719295 4.238498 5.203404 35 H 4.542646 3.778984 4.082480 5.559635 4.935712 36 H 3.354267 2.963788 5.333775 4.137679 3.811764 37 H 4.559065 4.595451 4.285982 5.523073 5.549216 38 H 3.974484 2.856616 4.933359 5.022090 4.168609 39 H 3.352585 1.084777 6.559281 3.870364 2.148725 40 H 2.153641 3.868328 8.678517 1.082755 3.412750 41 H 3.841172 2.165428 8.883904 3.401998 1.083672 42 H 3.305844 4.622986 7.155563 3.949923 5.123888 43 H 7.559553 8.270997 2.221292 8.912344 9.538557 44 H 5.445128 4.660201 8.146837 5.910133 5.175194 45 H 9.206522 9.461721 2.733729 10.582027 10.812235 46 H 7.465270 6.702465 2.673849 8.700640 8.040332 47 H 11.247144 11.133382 4.647927 12.614610 12.513813 48 H 9.891555 8.923251 4.628720 11.102522 10.229884 21 22 23 24 25 21 C 0.000000 22 C 6.826475 0.000000 23 C 4.714140 8.828758 0.000000 24 C 8.021924 2.532183 9.799829 0.000000 25 C 2.087519 7.663032 5.218564 8.238054 0.000000 26 C 8.984177 3.010792 11.079832 1.404467 9.261373 27 C 8.370897 3.777805 9.801576 1.403952 8.277398 28 C 10.108151 4.393528 12.196951 2.426323 10.190683 29 C 9.565311 4.954371 11.043273 2.426516 9.301539 30 C 10.381075 5.210671 12.189367 2.806918 10.216677 31 C 11.654305 6.609817 13.463442 4.230475 11.355254 32 H 4.769525 4.221011 4.862358 5.680615 5.927406 33 H 3.262069 3.775572 6.107037 4.764706 3.893123 34 H 2.650533 4.428567 5.190787 6.028907 4.135091 35 H 6.310849 4.897546 5.693549 4.864216 6.503509 36 H 5.950964 5.809852 4.301538 6.362666 6.445897 37 H 6.865786 4.715126 5.934469 5.296574 7.529381 38 H 3.741227 5.586623 5.066030 5.677675 3.228100 39 H 4.614899 7.203295 3.373711 7.385965 4.192262 40 H 4.579035 8.526681 2.162792 10.012597 5.863293 41 H 5.569433 9.383549 2.144744 9.808029 5.258185 42 H 1.081415 6.867467 4.811669 8.366440 3.148627 43 H 7.540623 1.080716 9.796571 2.938323 8.439450 44 H 3.132014 8.506091 5.763296 8.846918 1.080991 45 H 8.994913 2.703572 11.293570 2.164172 9.479515 46 H 7.849539 4.050471 8.923101 2.147853 7.671440 47 H 10.905298 5.050339 13.172883 3.409782 11.037968 48 H 9.999692 5.899707 11.224311 3.410281 9.545063 26 27 28 29 30 26 C 0.000000 27 C 2.414747 0.000000 28 C 1.383422 2.789034 0.000000 29 C 2.788672 1.384627 2.427656 0.000000 30 C 2.413532 2.413731 1.404792 1.403568 0.000000 31 C 3.714748 3.715579 2.451313 2.450978 1.423558 32 H 6.801853 6.138115 8.069456 7.516431 8.390787 33 H 5.743833 5.222941 6.889650 6.460474 7.209482 34 H 6.974326 6.621698 8.238094 7.941257 8.675457 35 H 6.241380 4.594105 7.169384 5.784883 6.981899 36 H 7.690746 6.283364 8.737570 7.522388 8.671908 37 H 6.526875 5.377453 7.589879 6.622737 7.639379 38 H 6.927766 5.486868 7.829922 6.583031 7.686575 39 H 8.743574 7.054217 9.650954 8.144007 9.391603 40 H 11.159321 10.309580 12.407179 11.645732 12.639317 41 H 11.166241 9.506813 12.114560 10.596849 11.863123 42 H 9.271465 8.855976 10.470792 10.103863 10.859611 43 H 2.894389 4.318115 4.227553 5.310652 5.281392 44 H 9.869694 8.754905 10.700563 9.677127 10.618976 45 H 1.085575 3.404283 2.130996 3.874197 3.391446 46 H 3.394034 1.084502 3.873464 2.146416 3.400043 47 H 2.146282 3.873811 1.084788 3.410020 2.159403 48 H 3.873600 2.147784 3.410053 1.084943 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.786263 0.000000 33 H 8.535482 3.314115 0.000000 34 H 10.051359 2.566399 1.776751 0.000000 35 H 8.215600 3.060487 4.282480 4.713439 0.000000 36 H 9.941639 2.497289 4.739345 4.515179 1.773277 37 H 8.930399 2.487644 4.911029 4.842635 1.770674 38 H 8.873265 4.030689 2.558732 3.492869 3.462437 39 H 10.550071 4.307536 4.500414 4.653542 3.454097 40 H 13.998579 4.536296 6.138780 4.709031 6.443591 41 H 13.013817 5.806478 6.567951 6.206372 5.487240 42 H 12.176899 4.674065 3.656994 2.545225 6.692617 43 H 6.609042 5.157554 4.584027 5.183524 5.962683 44 H 11.674863 6.869655 4.781095 5.187072 7.117642 45 H 4.580243 6.830294 5.823516 6.883883 6.740704 46 H 4.594499 5.573292 4.848559 6.208153 3.670070 47 H 2.673972 8.947043 7.717881 9.026267 8.210328 48 H 2.673205 8.047954 7.029226 8.541823 5.967189 36 37 38 39 40 36 H 0.000000 37 H 1.771190 0.000000 38 H 3.965756 4.803560 0.000000 39 H 3.111338 4.643980 2.384250 0.000000 40 H 4.952991 6.188244 5.998516 4.953036 0.000000 41 H 4.476845 6.243363 4.721031 2.499918 4.300025 42 H 6.159752 6.977735 4.551388 5.272171 4.178654 43 H 6.856401 5.697200 6.559466 8.254883 9.365392 44 H 7.138056 8.291375 3.750179 4.560887 6.648265 45 H 8.033106 6.816562 7.358961 9.208011 11.166253 46 H 5.408517 4.676677 4.701110 6.084411 9.578260 47 H 9.742966 8.544399 8.813102 10.688431 13.295051 48 H 7.738888 6.973855 6.767976 8.166575 12.011968 41 42 43 44 45 41 H 0.000000 42 H 6.038171 0.000000 43 H 10.422821 7.515952 0.000000 44 H 5.469256 4.164991 9.284458 0.000000 45 H 11.574294 9.169562 2.216440 10.161429 0.000000 46 H 8.517915 8.383912 4.798877 8.125435 4.297400 47 H 13.150383 11.227327 4.671250 11.552495 2.454983 48 H 10.574124 10.614732 6.335939 9.822546 4.959104 46 47 48 46 H 0.000000 47 H 4.958251 0.000000 48 H 2.479668 4.305147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935937 0.0606039 0.0594383 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2044307950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2465 763. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2396 719. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829683 A.U. after 1 cycles NFock= 1 Conv=0.87D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000511 -0.000004367 -0.000002075 2 9 -0.000000313 -0.000003122 -0.000002267 3 9 0.000000438 0.000002145 -0.000002886 4 8 0.000000212 0.000001848 0.000000692 5 7 -0.000000242 -0.000001691 0.000003133 6 7 0.000000033 -0.000000301 -0.000001140 7 7 -0.000000016 0.000000304 0.000004347 8 7 -0.000000251 -0.000001797 0.000005106 9 7 0.000000281 0.000003356 0.000003023 10 6 0.000000089 0.000000039 -0.000000349 11 6 0.000000011 -0.000000481 -0.000002502 12 6 -0.000000236 -0.000002035 0.000001258 13 6 0.000000204 0.000000631 -0.000001024 14 6 0.000000333 0.000001560 -0.000003996 15 6 -0.000000111 -0.000001415 -0.000001942 16 6 -0.000000168 -0.000001025 -0.000001948 17 6 0.000000328 0.000002795 -0.000000893 18 6 -0.000000170 -0.000001599 -0.000000890 19 6 0.000000020 -0.000000514 -0.000002687 20 6 0.000000391 0.000003300 -0.000001380 21 6 -0.000000654 -0.000002430 0.000003461 22 6 -0.000000426 -0.000003867 -0.000001128 23 6 0.000000237 0.000001626 -0.000002272 24 6 -0.000000067 -0.000000577 -0.000000003 25 6 -0.000000325 0.000000101 0.000005743 26 6 -0.000000308 -0.000001889 0.000000510 27 6 0.000000157 0.000001732 0.000000441 28 6 -0.000000140 -0.000000880 0.000001328 29 6 0.000000213 0.000002756 0.000001095 30 6 0.000000092 0.000001457 0.000001640 31 6 0.000000383 0.000002516 0.000002279 32 1 -0.000000108 -0.000001799 -0.000003428 33 1 -0.000000313 -0.000002039 0.000002047 34 1 -0.000000457 -0.000003515 0.000000470 35 1 0.000000456 0.000002870 -0.000003138 36 1 0.000000413 0.000002224 -0.000004487 37 1 0.000000317 0.000001117 -0.000005561 38 1 0.000000149 0.000002084 0.000002207 39 1 0.000000528 0.000004067 -0.000000104 40 1 -0.000000101 -0.000001829 -0.000003329 41 1 0.000000664 0.000005005 -0.000001187 42 1 -0.000000568 -0.000004197 0.000002562 43 1 -0.000000592 -0.000005252 -0.000000918 44 1 -0.000000043 0.000001323 0.000006900 45 1 -0.000000459 -0.000003689 0.000000315 46 1 0.000000367 0.000002756 0.000000006 47 1 -0.000000267 -0.000001888 0.000001650 48 1 0.000000532 0.000004583 0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006900 RMS 0.000002138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000029 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 21 34 Trust test= 0.00D+00 RLast= 6.30D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00126 0.00247 0.00290 0.00475 0.00535 Eigenvalues --- 0.00682 0.00984 0.01330 0.01479 0.01511 Eigenvalues --- 0.01565 0.01808 0.01894 0.02030 0.02042 Eigenvalues --- 0.02109 0.02119 0.02131 0.02149 0.02171 Eigenvalues --- 0.02174 0.02197 0.02208 0.02213 0.02230 Eigenvalues --- 0.02239 0.02257 0.02265 0.02274 0.02464 Eigenvalues --- 0.02491 0.02596 0.02893 0.03897 0.03972 Eigenvalues --- 0.04791 0.04978 0.05224 0.05467 0.05630 Eigenvalues --- 0.05672 0.05896 0.05999 0.06274 0.07056 Eigenvalues --- 0.08089 0.08184 0.08452 0.09334 0.12464 Eigenvalues --- 0.14600 0.15105 0.15784 0.15998 0.15999 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16033 Eigenvalues --- 0.16041 0.16061 0.16235 0.16616 0.17280 Eigenvalues --- 0.17988 0.19343 0.19467 0.19894 0.21916 Eigenvalues --- 0.22495 0.22746 0.23302 0.23833 0.23950 Eigenvalues --- 0.24120 0.24278 0.24626 0.24935 0.24971 Eigenvalues --- 0.25031 0.25320 0.25942 0.26139 0.27002 Eigenvalues --- 0.27856 0.28238 0.29949 0.30422 0.31221 Eigenvalues --- 0.32085 0.32864 0.33810 0.34181 0.34354 Eigenvalues --- 0.34458 0.34527 0.34564 0.34861 0.35329 Eigenvalues --- 0.35369 0.35387 0.35457 0.35555 0.35637 Eigenvalues --- 0.35671 0.35836 0.35933 0.36121 0.36638 Eigenvalues --- 0.37502 0.41374 0.41730 0.41983 0.42380 Eigenvalues --- 0.43367 0.43665 0.45197 0.45376 0.45895 Eigenvalues --- 0.46589 0.46732 0.47087 0.47371 0.47491 Eigenvalues --- 0.48027 0.48464 0.49330 0.50390 0.50941 Eigenvalues --- 0.52446 0.53163 0.54374 0.55490 0.58907 Eigenvalues --- 0.62008 0.63050 1.22192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-5.24488500D-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= 1.26371780D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31859 0.00000 0.00000 0.00000 0.00000 3.31859 R2 3.23271 0.00000 0.00000 0.00000 0.00000 3.23271 R3 2.56507 0.00000 0.00000 0.00000 0.00000 2.56507 R4 2.53950 -0.00000 0.00000 -0.00000 -0.00000 2.53950 R5 2.66795 -0.00000 0.00000 -0.00000 -0.00000 2.66795 R6 1.84054 0.00000 0.00000 0.00000 0.00000 1.84054 R7 2.57197 0.00000 0.00000 0.00000 0.00000 2.57197 R8 2.73760 0.00000 0.00000 0.00000 0.00000 2.73760 R9 2.54333 0.00000 0.00000 0.00000 0.00000 2.54333 R10 2.45865 -0.00000 0.00000 -0.00000 -0.00000 2.45865 R11 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R12 2.50952 0.00000 0.00000 0.00000 0.00000 2.50952 R13 2.50398 -0.00000 0.00000 -0.00000 -0.00000 2.50398 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.20982 -0.00000 0.00000 -0.00000 -0.00000 2.20982 R16 2.94485 -0.00000 0.00000 -0.00000 -0.00000 2.94485 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89036 0.00000 0.00000 0.00000 0.00000 2.89036 R19 2.88155 -0.00000 0.00000 0.00000 0.00000 2.88155 R20 2.83713 -0.00000 0.00000 -0.00000 -0.00000 2.83713 R21 2.07108 -0.00000 0.00000 -0.00000 -0.00000 2.07108 R22 2.06696 0.00000 0.00000 0.00000 0.00000 2.06696 R23 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R24 2.63627 0.00000 0.00000 0.00000 0.00000 2.63627 R25 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R29 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R30 2.62877 0.00000 0.00000 0.00000 0.00000 2.62877 R31 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R32 2.60156 0.00000 0.00000 0.00000 0.00000 2.60156 R33 2.76644 -0.00000 0.00000 -0.00000 -0.00000 2.76644 R34 2.62182 -0.00000 0.00000 -0.00000 -0.00000 2.62182 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R39 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65406 -0.00000 0.00000 -0.00000 -0.00000 2.65406 R41 2.65308 -0.00000 0.00000 -0.00000 -0.00000 2.65308 R42 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R43 2.61429 0.00000 0.00000 0.00000 0.00000 2.61429 R44 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R45 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R46 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R47 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R48 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R49 2.65236 0.00000 0.00000 0.00000 0.00000 2.65236 R50 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R51 2.69013 0.00000 0.00000 0.00000 0.00000 2.69013 A1 1.55765 -0.00000 0.00000 -0.00000 -0.00000 1.55765 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A4 1.91197 -0.00000 0.00000 -0.00000 -0.00000 1.91197 A5 2.26757 0.00000 0.00000 0.00000 0.00000 2.26758 A6 1.95112 0.00000 0.00000 0.00000 0.00000 1.95112 A7 1.78003 -0.00000 0.00000 -0.00000 -0.00000 1.78003 A8 1.78526 0.00000 0.00000 0.00000 0.00000 1.78526 A9 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A12 1.92265 -0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.91490 0.00000 0.00000 0.00000 0.00000 1.91490 A14 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A15 1.93796 0.00000 0.00000 -0.00000 -0.00000 1.93796 A16 1.95765 -0.00000 0.00000 -0.00000 -0.00000 1.95765 A17 1.84964 0.00000 0.00000 0.00000 0.00000 1.84964 A18 1.92964 0.00000 0.00000 0.00000 0.00000 1.92964 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.87868 -0.00000 0.00000 -0.00000 -0.00000 1.87868 A21 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A22 1.90006 -0.00000 0.00000 -0.00000 -0.00000 1.90006 A23 1.87587 -0.00000 0.00000 -0.00000 -0.00000 1.87587 A24 1.89739 -0.00000 0.00000 0.00000 0.00000 1.89739 A25 1.95714 -0.00000 0.00000 -0.00000 -0.00000 1.95714 A26 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A27 2.14070 0.00000 0.00000 0.00000 0.00000 2.14070 A28 2.11282 -0.00000 0.00000 -0.00000 -0.00000 2.11282 A29 2.02962 -0.00000 0.00000 -0.00000 -0.00000 2.02962 A30 1.92582 0.00000 0.00000 -0.00000 -0.00000 1.92582 A31 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93253 A32 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A33 1.89501 -0.00000 0.00000 -0.00000 -0.00000 1.89501 A34 1.89198 -0.00000 0.00000 0.00000 0.00000 1.89198 A35 1.89017 -0.00000 0.00000 -0.00000 -0.00000 1.89017 A36 1.98684 0.00000 0.00000 0.00000 0.00000 1.98684 A37 2.11148 -0.00000 0.00000 -0.00000 -0.00000 2.11148 A38 2.18486 0.00000 0.00000 0.00000 0.00000 2.18486 A39 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A40 2.04519 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.799925D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759286 -1.459889 2.590192 2 9 0 -3.560352 -1.039142 1.722539 3 9 0 -6.949743 -0.992264 -1.515107 4 8 0 -0.808378 0.394022 -1.199177 5 7 0 -2.252350 1.997068 0.863500 6 7 0 1.599775 -1.024739 0.196920 7 7 0 -2.028298 2.789274 -0.220296 8 7 0 -3.933408 3.411147 0.844832 9 7 0 8.791487 0.594490 -1.732713 10 6 0 -1.523175 -0.147211 -0.108594 11 6 0 -0.842850 -1.502971 0.248511 12 6 0 -1.423927 0.829575 1.085621 13 6 0 -2.986159 -0.387312 -0.484682 14 6 0 -0.759375 -2.411973 -0.972927 15 6 0 0.516131 -1.311739 0.857306 16 6 0 -3.939136 -0.820219 0.437600 17 6 0 -3.440625 -0.167960 -1.786931 18 6 0 2.688560 -0.896584 1.031524 19 6 0 -5.272234 -1.030557 0.126405 20 6 0 -4.767857 -0.366642 -2.153118 21 6 0 -3.394334 2.373510 1.468100 22 6 0 2.415722 -1.096016 2.366083 23 6 0 -5.662153 -0.795905 -1.184245 24 6 0 3.996686 -0.576526 0.457514 25 6 0 -3.065684 3.617166 -0.175993 26 6 0 5.137802 -0.432944 1.263594 27 6 0 4.128393 -0.406766 -0.929899 28 6 0 6.368770 -0.132341 0.708427 29 6 0 5.355108 -0.106107 -1.497320 30 6 0 6.488552 0.033664 -0.681371 31 6 0 7.752926 0.341840 -1.258347 32 1 0 -1.482696 -1.971546 1.004940 33 1 0 -0.383328 1.149319 1.191889 34 1 0 -1.748655 0.370448 2.020193 35 1 0 -0.117403 -1.966334 -1.734133 36 1 0 -1.750827 -2.572549 -1.404075 37 1 0 -0.343857 -3.383661 -0.697219 38 1 0 -1.065016 1.331072 -1.267659 39 1 0 -2.719149 0.163031 -2.526296 40 1 0 -5.976122 -1.362174 0.879353 41 1 0 -5.108982 -0.194196 -3.167140 42 1 0 -3.776607 1.873291 2.347366 43 1 0 3.089520 -1.059497 3.210246 44 1 0 -3.187664 4.401880 -0.909402 45 1 0 5.064944 -0.557294 2.339559 46 1 0 3.248821 -0.515166 -1.554998 47 1 0 7.243366 -0.024117 1.340989 48 1 0 5.446093 0.022364 -2.570780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425960 0.000000 3 F 8.746501 4.687485 0.000000 4 O 4.500431 4.261895 6.303805 0.000000 5 N 4.899180 3.415756 6.054699 2.984870 0.000000 6 N 2.573622 5.380951 8.719309 3.124287 4.941104 7 N 5.807310 4.558351 6.340125 2.860707 1.361030 8 N 6.985316 4.551330 5.835891 4.800711 2.196798 9 N 9.350093 12.929635 15.822499 9.616770 11.431267 10 C 3.770438 2.880743 5.669218 1.411821 2.464669 11 C 2.837634 3.126135 6.376936 2.386540 3.822980 12 C 3.503112 2.908966 6.373189 2.406015 1.448676 13 C 4.963228 2.372004 4.139775 2.421511 2.835726 14 C 3.988561 4.122581 6.374181 2.815528 5.004106 15 C 1.756123 4.176201 7.840261 2.982125 4.314247 16 C 5.207494 1.357377 3.592551 3.735648 3.311154 17 C 6.202220 3.617966 3.614869 2.754995 3.622724 18 C 2.543395 6.288619 9.969522 4.343992 5.728354 19 C 6.529457 2.340568 2.347352 4.869559 4.339300 20 C 7.365018 4.114734 2.357772 4.143197 4.584199 21 C 5.762516 3.426148 5.733140 4.209502 1.345875 22 C 1.710675 6.010894 10.138360 5.032506 5.797915 23 C 7.478109 3.595291 1.343844 4.997527 4.860115 24 C 3.976104 7.676140 11.130516 5.174479 6.770425 25 C 6.932435 5.052754 6.174625 4.065832 2.089683 26 C 4.688911 8.731323 12.415425 6.488927 7.789697 27 C 4.985077 8.157949 11.109022 5.008541 7.050431 28 C 6.063806 10.021886 13.530202 7.444963 8.881562 29 C 6.297783 9.524888 12.336732 6.190928 8.238339 30 C 6.764489 10.387982 13.503163 7.324150 9.090926 31 C 8.183428 11.780623 14.765305 8.561668 10.360867 32 H 2.793081 2.387673 6.099035 3.302840 4.045031 33 H 3.173134 3.894154 7.418357 2.543293 2.078404 34 H 3.156707 2.314690 6.434800 3.353956 2.058529 35 H 4.441268 4.966102 6.904901 2.516924 5.197524 36 H 4.846943 3.924466 5.434920 3.119413 5.125897 37 H 3.965463 4.658094 7.072867 3.839092 5.918651 38 H 5.099074 4.559156 6.331598 0.973969 2.528863 39 H 6.396235 4.495046 4.500571 2.337872 3.882307 40 H 6.949981 2.579003 2.611170 5.840384 5.015101 41 H 8.317777 5.198187 2.598948 4.765928 5.404447 42 H 5.634126 2.986543 5.761849 4.855573 2.130854 43 H 2.444334 6.814285 11.095957 6.062123 6.586757 44 H 7.885803 6.055636 6.604310 4.669892 3.130672 45 H 4.406380 8.660752 12.625385 6.922685 7.889632 46 H 4.926753 7.575067 10.209796 4.173020 6.513320 47 H 6.757606 10.858001 14.509960 8.453276 9.720175 48 H 7.127333 10.033715 12.482014 6.413879 8.657930 6 7 8 9 10 6 N 0.000000 7 N 5.280499 0.000000 8 N 7.121304 2.269508 0.000000 9 N 7.620112 11.143259 13.285339 0.000000 10 C 3.258253 2.981705 4.402289 10.468053 0.000000 11 C 2.489535 4.477548 5.835726 10.057089 1.558350 12 C 3.656643 2.431276 3.608322 10.599667 1.545999 13 C 4.679924 3.328378 4.134390 11.884211 1.529514 14 C 2.976332 5.406439 6.876587 10.041666 2.541576 15 C 1.301062 4.945063 6.488775 8.878255 2.539264 16 C 5.547908 4.136734 4.250920 12.991552 2.566736 17 C 5.484101 3.632388 4.469789 12.255971 2.548305 18 C 1.377839 6.115664 7.902016 6.863674 4.427205 19 C 6.872374 5.023388 4.694393 14.278843 3.858882 20 C 6.819274 4.604431 4.894456 13.599865 3.841378 21 C 6.172934 2.211244 1.325049 12.724164 3.513009 22 C 2.318646 6.444699 7.933484 7.765843 4.747544 23 C 7.395645 5.194959 4.980461 14.530716 4.325386 24 C 2.452343 6.934585 8.884702 5.399860 5.565398 25 C 6.591877 1.327983 1.355534 12.335008 4.068711 26 C 3.742413 7.996100 9.860996 4.835585 6.806847 27 C 2.836463 6.973023 9.094985 4.836473 5.716829 28 C 4.878661 8.939190 10.895402 3.515253 7.934138 29 C 4.221002 8.032976 10.204571 3.514960 7.017195 30 C 5.078558 8.963409 11.061371 2.592943 8.034212 31 C 6.468896 10.136065 12.264355 1.169386 9.359869 32 H 3.324300 4.946139 5.916503 10.937922 2.137709 33 H 3.106314 2.718391 4.223669 9.645639 2.161365 34 H 4.059908 3.308884 3.924343 11.190580 2.202396 35 H 2.750321 5.344065 7.080272 9.269635 2.815632 36 H 4.023113 5.497951 6.754691 11.012653 2.759051 37 H 3.184604 6.416379 7.837870 10.017606 3.494550 38 H 3.846550 2.037457 4.125166 9.894922 1.933562 39 H 5.242118 3.562592 4.836236 11.546024 2.715121 40 H 7.614052 5.833443 5.192154 15.123944 4.720266 41 H 7.550769 5.203421 5.520543 13.996522 4.713270 42 H 6.475220 3.238595 2.155735 13.275517 3.897707 43 H 3.361649 7.264552 8.654672 7.725344 5.755338 44 H 7.320635 2.102259 2.148260 12.596591 4.909790 45 H 4.100830 8.250239 9.947515 5.638894 7.040237 46 H 2.459316 6.367789 8.529919 5.655445 4.999942 47 H 5.844678 9.814098 11.703310 3.496713 8.886433 48 H 4.852912 8.309457 10.541598 3.495904 7.393363 11 12 13 14 15 11 C 0.000000 12 C 2.545423 0.000000 13 C 2.525083 2.527299 0.000000 14 C 1.524848 3.897035 3.048967 0.000000 15 C 1.501343 2.898479 3.862841 2.487405 0.000000 16 C 3.176302 3.077016 1.395055 3.825460 4.501905 17 C 3.560016 3.648795 1.396605 3.589888 4.894501 18 C 3.667652 4.460392 5.895819 4.266437 2.218592 19 C 4.456179 4.380600 2.452209 4.845899 5.841101 20 C 4.739699 4.806479 2.441014 4.652328 6.154380 21 C 4.798393 2.532298 3.406186 5.983516 5.407945 22 C 3.907431 4.482230 6.148939 4.791866 2.435445 23 C 5.077244 5.075139 2.795939 5.166581 6.527267 24 C 4.931844 5.635129 7.048664 5.294822 3.579753 25 C 5.597946 3.472420 4.017146 6.504205 6.179904 26 C 6.159834 6.684453 8.310073 6.610241 4.721990 27 C 5.225282 6.034825 7.128496 5.283274 4.130558 28 C 7.355108 7.860896 9.434152 7.670341 5.972146 29 C 6.588918 7.314533 8.407215 6.555831 5.514844 30 C 7.548204 8.146352 9.486098 7.654972 6.312483 31 C 8.919715 9.484023 10.791579 8.951214 7.718906 32 H 1.095971 2.802899 2.643705 2.151541 2.110084 33 H 2.852327 1.093789 3.456423 4.184572 2.641549 34 H 2.732955 1.090721 2.894827 4.204677 3.051445 35 H 2.161447 4.180326 3.504883 1.090943 2.746892 36 H 2.167824 4.228463 2.673310 1.093001 3.441306 37 H 2.163421 4.700684 4.000630 1.092176 2.729283 38 H 3.221790 2.432744 2.693824 3.767050 3.741651 39 H 3.741071 3.894589 2.131281 3.589472 4.908233 40 H 5.173806 5.056559 3.427947 5.634488 6.492486 41 H 5.619559 5.719591 3.426259 5.352773 7.006209 42 H 4.940777 2.866435 3.708859 6.204153 5.549081 43 H 4.942881 5.334212 7.142703 5.843126 3.496037 44 H 6.458032 4.455586 4.812209 7.233893 7.034543 45 H 6.337887 6.752866 8.533785 6.952344 4.843341 46 H 4.579320 5.533152 6.327472 4.472396 3.731130 47 H 8.292611 8.712976 10.397508 8.666022 6.866411 48 H 7.058743 7.824195 8.696121 6.854704 6.151108 16 17 18 19 20 16 C 0.000000 17 C 2.371181 0.000000 18 C 6.654692 6.785388 0.000000 19 C 1.385004 2.785628 8.013204 0.000000 20 C 2.757595 1.391083 8.125327 2.427221 0.000000 21 C 3.399800 4.129944 6.919950 4.112702 4.744282 22 C 6.646754 7.239172 1.376685 8.007816 8.518156 23 C 2.366381 2.385945 8.640264 1.387408 1.386631 24 C 7.939588 7.779335 1.463939 9.285939 9.147495 25 C 4.563968 4.130724 7.412379 5.153798 4.762052 26 C 9.122667 9.108531 2.503519 10.489004 10.478569 27 C 8.193047 7.621126 2.481980 9.480332 8.980041 28 C 10.334382 10.121873 3.772587 11.690104 11.500774 29 C 9.520339 8.800717 3.759041 10.790343 10.147531 30 C 10.522257 9.992570 4.270750 11.836434 11.359271 31 C 11.871434 11.217614 5.694296 13.170263 12.572691 32 H 2.771557 3.857584 4.307624 4.002235 4.831287 33 H 4.134223 4.467176 3.694310 5.457886 5.719380 34 H 2.953048 4.200815 4.719291 4.238498 5.203404 35 H 4.542648 3.778987 4.082481 5.559638 4.935716 36 H 3.354270 2.963789 5.333775 4.137683 3.811766 37 H 4.559066 4.595452 4.285983 5.523075 5.549218 38 H 3.974484 2.856616 4.933359 5.022090 4.168609 39 H 3.352585 1.084777 6.559282 3.870364 2.148725 40 H 2.153641 3.868328 8.678516 1.082755 3.412750 41 H 3.841172 2.165428 8.883906 3.401998 1.083672 42 H 3.305846 4.622986 7.155559 3.949924 5.123888 43 H 7.559551 8.270998 2.221292 8.912342 9.538558 44 H 5.445130 4.660202 8.146835 5.910135 5.175195 45 H 9.206521 9.461723 2.733729 10.582026 10.812237 46 H 7.465269 6.702465 2.673849 8.700640 8.040332 47 H 11.247143 11.133383 4.647927 12.614610 12.513815 48 H 9.891553 8.923250 4.628720 11.102522 10.229885 21 22 23 24 25 21 C 0.000000 22 C 6.826473 0.000000 23 C 4.714141 8.828757 0.000000 24 C 8.021919 2.532183 9.799830 0.000000 25 C 2.087519 7.663031 5.218565 8.238049 0.000000 26 C 8.984173 3.010792 11.079832 1.404467 9.261371 27 C 8.370888 3.777805 9.801577 1.403952 8.277388 28 C 10.108145 4.393528 12.196952 2.426323 10.190678 29 C 9.565300 4.954371 11.043273 2.426516 9.301527 30 C 10.381067 5.210671 12.189368 2.806918 10.216668 31 C 11.654296 6.609816 13.463443 4.230475 11.355244 32 H 4.769527 4.221011 4.862357 5.680615 5.927408 33 H 3.262069 3.775572 6.107037 4.764700 3.893123 34 H 2.650533 4.428566 5.190787 6.028903 4.135091 35 H 6.310850 4.897545 5.693552 4.864217 6.503510 36 H 5.950966 5.809852 4.301541 6.362667 6.445898 37 H 6.865787 4.715127 5.934471 5.296576 7.529382 38 H 3.741227 5.586625 5.066029 5.677674 3.228100 39 H 4.614899 7.203296 3.373712 7.385967 4.192262 40 H 4.579037 8.526679 2.162792 10.012596 5.863295 41 H 5.569433 9.383550 2.144744 9.808031 5.258185 42 H 1.081415 6.867465 4.811670 8.366434 3.148627 43 H 7.540621 1.080716 9.796571 2.938323 8.439450 44 H 3.132014 8.506091 5.763298 8.846913 1.080991 45 H 8.994912 2.703572 11.293570 2.164172 9.479516 46 H 7.849528 4.050471 8.923101 2.147852 7.671427 47 H 10.905294 5.050339 13.172884 3.409782 11.037965 48 H 9.999680 5.899707 11.224312 3.410281 9.545048 26 27 28 29 30 26 C 0.000000 27 C 2.414747 0.000000 28 C 1.383422 2.789034 0.000000 29 C 2.788672 1.384627 2.427657 0.000000 30 C 2.413532 2.413731 1.404792 1.403568 0.000000 31 C 3.714748 3.715579 2.451313 2.450978 1.423558 32 H 6.801853 6.138116 8.069456 7.516432 8.390787 33 H 5.743829 5.222931 6.889646 6.460463 7.209474 34 H 6.974322 6.621692 8.238090 7.941250 8.675451 35 H 6.241380 4.594108 7.169384 5.784886 6.981901 36 H 7.690747 6.283366 8.737571 7.522390 8.671910 37 H 6.526875 5.377458 7.589880 6.622743 7.639383 38 H 6.927767 5.486863 7.829922 6.583026 7.686573 39 H 8.743577 7.054217 9.650956 8.144008 9.391605 40 H 11.159320 10.309579 12.407178 11.645731 12.639316 41 H 11.166243 9.506814 12.114563 10.596850 11.863126 42 H 9.271460 8.855967 10.470786 10.103853 10.859602 43 H 2.894388 4.318115 4.227553 5.310651 5.281392 44 H 9.869692 8.754895 10.700559 9.677115 10.618967 45 H 1.085575 3.404283 2.130996 3.874197 3.391446 46 H 3.394034 1.084502 3.873465 2.146416 3.400043 47 H 2.146282 3.873811 1.084788 3.410020 2.159403 48 H 3.873600 2.147784 3.410054 1.084943 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.786263 0.000000 33 H 8.535473 3.314116 0.000000 34 H 10.051352 2.566400 1.776751 0.000000 35 H 8.215602 3.060487 4.282478 4.713439 0.000000 36 H 9.941641 2.497289 4.739345 4.515180 1.773277 37 H 8.930404 2.487644 4.911028 4.842636 1.770674 38 H 8.873262 4.030689 2.558732 3.492869 3.462435 39 H 10.550072 4.307536 4.500414 4.653541 3.454099 40 H 13.998578 4.536296 6.138780 4.709031 6.443594 41 H 13.013819 5.806477 6.567951 6.206372 5.487244 42 H 12.176889 4.674068 3.656994 2.545225 6.692618 43 H 6.609042 5.157554 4.584026 5.183522 5.962683 44 H 11.674853 6.869656 4.781096 5.187072 7.117643 45 H 4.580243 6.830293 5.823516 6.883881 6.740703 46 H 4.594499 5.573292 4.848547 6.208146 3.670074 47 H 2.673973 8.947042 7.717878 9.026263 8.210329 48 H 2.673205 8.047955 7.029214 8.541815 5.967192 36 37 38 39 40 36 H 0.000000 37 H 1.771190 0.000000 38 H 3.965754 4.803559 0.000000 39 H 3.111338 4.643981 2.384249 0.000000 40 H 4.952995 6.188247 5.998515 4.953036 0.000000 41 H 4.476847 6.243365 4.721030 2.499918 4.300024 42 H 6.159755 6.977737 4.551388 5.272171 4.178656 43 H 6.856401 5.697200 6.559468 8.254884 9.365390 44 H 7.138057 8.291375 3.750179 4.560887 6.648267 45 H 8.033105 6.816560 7.358965 9.208013 11.166251 46 H 5.408520 4.676685 4.701101 6.084410 9.578260 47 H 9.742966 8.544400 8.813104 10.688434 13.295050 48 H 7.738891 6.973862 6.767968 8.166575 12.011967 41 42 43 44 45 41 H 0.000000 42 H 6.038171 0.000000 43 H 10.422822 7.515950 0.000000 44 H 5.469256 4.164991 9.284458 0.000000 45 H 11.574296 9.169559 2.216439 10.161431 0.000000 46 H 8.517916 8.383902 4.798877 8.125421 4.297400 47 H 13.150386 11.227321 4.671249 11.552492 2.454983 48 H 10.574126 10.614720 6.335939 9.822530 4.959104 46 47 48 46 H 0.000000 47 H 4.958251 0.000000 48 H 2.479668 4.305147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935936 0.0606040 0.0594383 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2044445572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2628 2168. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2825 2505. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829683 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000413 -0.000004320 -0.000002109 2 9 -0.000000306 -0.000003114 -0.000002303 3 9 0.000000294 0.000002119 -0.000002917 4 8 0.000000229 0.000001999 0.000000684 5 7 -0.000000336 -0.000001561 0.000003083 6 7 -0.000000008 -0.000000250 -0.000001234 7 7 -0.000000171 0.000000178 0.000004505 8 7 -0.000000421 -0.000001617 0.000005122 9 7 0.000000336 0.000003344 0.000002983 10 6 -0.000000047 0.000000087 -0.000000364 11 6 0.000000017 -0.000000511 -0.000002508 12 6 -0.000000296 -0.000001891 0.000001311 13 6 0.000000047 0.000000603 -0.000001100 14 6 0.000000307 0.000001556 -0.000004017 15 6 -0.000000130 -0.000001467 -0.000001890 16 6 0.000000028 -0.000000957 -0.000002033 17 6 0.000000389 0.000002763 -0.000000731 18 6 -0.000000184 -0.000001644 -0.000000663 19 6 0.000000021 -0.000000545 -0.000002580 20 6 0.000000511 0.000003337 -0.000001418 21 6 -0.000000340 -0.000002812 0.000003474 22 6 -0.000000449 -0.000003874 -0.000001150 23 6 0.000000293 0.000001654 -0.000002325 24 6 -0.000000082 -0.000000590 0.000000078 25 6 -0.000000086 0.000000100 0.000005562 26 6 -0.000000202 -0.000001869 0.000000546 27 6 0.000000233 0.000001763 0.000000323 28 6 -0.000000147 -0.000000871 0.000001248 29 6 0.000000370 0.000002782 0.000001115 30 6 0.000000141 0.000001459 0.000001559 31 6 0.000000128 0.000002492 0.000002421 32 1 -0.000000109 -0.000001800 -0.000003417 33 1 -0.000000328 -0.000002061 0.000002042 34 1 -0.000000436 -0.000003514 0.000000443 35 1 0.000000452 0.000002866 -0.000003129 36 1 0.000000426 0.000002229 -0.000004481 37 1 0.000000317 0.000001114 -0.000005552 38 1 0.000000198 0.000002001 0.000002205 39 1 0.000000476 0.000004046 -0.000000079 40 1 -0.000000129 -0.000001841 -0.000003311 41 1 0.000000646 0.000005001 -0.000001186 42 1 -0.000000600 -0.000004177 0.000002555 43 1 -0.000000641 -0.000005259 -0.000000976 44 1 -0.000000069 0.000001316 0.000006934 45 1 -0.000000457 -0.000003681 0.000000286 46 1 0.000000319 0.000002746 -0.000000018 47 1 -0.000000302 -0.000001896 0.000001640 48 1 0.000000510 0.000004568 0.000001375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006934 RMS 0.000002138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000020 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 21 35 Trust test= 0.00D+00 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00126 0.00245 0.00293 0.00476 0.00533 Eigenvalues --- 0.00682 0.00985 0.01329 0.01478 0.01509 Eigenvalues --- 0.01567 0.01808 0.01894 0.02030 0.02042 Eigenvalues --- 0.02108 0.02119 0.02131 0.02149 0.02171 Eigenvalues --- 0.02174 0.02197 0.02208 0.02213 0.02230 Eigenvalues --- 0.02239 0.02257 0.02265 0.02274 0.02464 Eigenvalues --- 0.02491 0.02597 0.02895 0.03895 0.03962 Eigenvalues --- 0.04791 0.04978 0.05220 0.05468 0.05630 Eigenvalues --- 0.05672 0.05895 0.05992 0.06306 0.07056 Eigenvalues --- 0.08082 0.08186 0.08469 0.09335 0.12470 Eigenvalues --- 0.14594 0.15093 0.15773 0.15998 0.15999 Eigenvalues --- 0.16003 0.16005 0.16009 0.16014 0.16033 Eigenvalues --- 0.16040 0.16061 0.16239 0.16620 0.17286 Eigenvalues --- 0.18026 0.19356 0.19482 0.19874 0.21909 Eigenvalues --- 0.22496 0.22746 0.23301 0.23833 0.23951 Eigenvalues --- 0.24141 0.24282 0.24618 0.24926 0.24970 Eigenvalues --- 0.25032 0.25319 0.25954 0.26139 0.26982 Eigenvalues --- 0.27835 0.28242 0.29938 0.30386 0.31236 Eigenvalues --- 0.32047 0.32860 0.33822 0.34195 0.34350 Eigenvalues --- 0.34465 0.34529 0.34561 0.34860 0.35329 Eigenvalues --- 0.35369 0.35389 0.35450 0.35554 0.35639 Eigenvalues --- 0.35675 0.35834 0.35937 0.36112 0.36665 Eigenvalues --- 0.37529 0.41428 0.41744 0.42056 0.42373 Eigenvalues --- 0.43385 0.43694 0.45207 0.45395 0.45839 Eigenvalues --- 0.46552 0.46727 0.47095 0.47279 0.47500 Eigenvalues --- 0.48043 0.48473 0.49337 0.50352 0.50981 Eigenvalues --- 0.52446 0.53185 0.54372 0.55450 0.58869 Eigenvalues --- 0.61999 0.63061 1.22212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.76343847D-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= 1.26144989D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31859 -0.00000 0.00000 0.00000 0.00000 3.31859 R2 3.23271 -0.00000 0.00000 -0.00000 -0.00000 3.23271 R3 2.56507 -0.00000 0.00000 -0.00000 -0.00000 2.56507 R4 2.53950 0.00000 0.00000 0.00000 0.00000 2.53950 R5 2.66795 0.00000 0.00000 0.00000 0.00000 2.66795 R6 1.84054 -0.00000 0.00000 -0.00000 -0.00000 1.84054 R7 2.57197 -0.00000 0.00000 -0.00000 -0.00000 2.57197 R8 2.73760 -0.00000 0.00000 -0.00000 -0.00000 2.73760 R9 2.54333 -0.00000 0.00000 -0.00000 -0.00000 2.54333 R10 2.45865 0.00000 0.00000 0.00000 0.00000 2.45865 R11 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R12 2.50952 -0.00000 0.00000 -0.00000 -0.00000 2.50952 R13 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.20982 0.00000 0.00000 0.00000 0.00000 2.20982 R16 2.94485 0.00000 0.00000 0.00000 0.00000 2.94485 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89036 -0.00000 0.00000 -0.00000 -0.00000 2.89036 R19 2.88155 0.00000 0.00000 -0.00000 -0.00000 2.88155 R20 2.83713 0.00000 0.00000 0.00000 0.00000 2.83713 R21 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 R22 2.06696 -0.00000 0.00000 -0.00000 -0.00000 2.06696 R23 2.06116 -0.00000 0.00000 -0.00000 -0.00000 2.06116 R24 2.63627 -0.00000 0.00000 -0.00000 -0.00000 2.63627 R25 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R29 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R30 2.62877 -0.00000 0.00000 -0.00000 -0.00000 2.62877 R31 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R32 2.60156 -0.00000 0.00000 -0.00000 -0.00000 2.60156 R33 2.76644 0.00000 0.00000 0.00000 0.00000 2.76644 R34 2.62182 0.00000 0.00000 0.00000 0.00000 2.62182 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R39 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R40 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R41 2.65308 0.00000 0.00000 0.00000 0.00000 2.65308 R42 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R43 2.61429 -0.00000 0.00000 -0.00000 -0.00000 2.61429 R44 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R45 2.61657 -0.00000 0.00000 0.00000 0.00000 2.61657 R46 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R47 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R48 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R49 2.65236 -0.00000 0.00000 -0.00000 -0.00000 2.65236 R50 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 R51 2.69013 -0.00000 0.00000 -0.00000 -0.00000 2.69013 A1 1.55765 0.00000 0.00000 0.00000 0.00000 1.55765 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A4 1.91197 0.00000 0.00000 0.00000 0.00000 1.91197 A5 2.26758 -0.00000 0.00000 -0.00000 -0.00000 2.26757 A6 1.95112 -0.00000 0.00000 -0.00000 -0.00000 1.95112 A7 1.78003 0.00000 0.00000 -0.00000 -0.00000 1.78003 A8 1.78526 -0.00000 0.00000 -0.00000 -0.00000 1.78526 A9 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.91490 -0.00000 0.00000 -0.00000 -0.00000 1.91490 A14 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A15 1.93796 0.00000 0.00000 0.00000 0.00000 1.93796 A16 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A17 1.84964 -0.00000 0.00000 -0.00000 -0.00000 1.84964 A18 1.92964 -0.00000 0.00000 0.00000 0.00000 1.92964 A19 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.87868 0.00000 0.00000 0.00000 0.00000 1.87868 A21 1.93268 -0.00000 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2.10431 A59 2.25075 0.00000 0.00000 0.00000 0.00000 2.25075 A60 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 A61 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A62 2.13078 -0.00000 0.00000 -0.00000 -0.00000 2.13078 A63 2.12154 0.00000 0.00000 0.00000 0.00000 2.12154 A64 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A65 2.06985 -0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.01577 -0.00000 0.00000 -0.00000 -0.00000 2.01577 A67 2.11539 0.00000 0.00000 0.00000 0.00000 2.11539 A68 2.15200 0.00000 0.00000 -0.00000 -0.00000 2.15200 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09742 0.00000 0.00000 0.00000 0.00000 2.09742 A71 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A72 2.11104 -0.00000 0.00000 0.00000 0.00000 2.11104 A73 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A74 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A75 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A76 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A77 2.09020 0.00000 0.00000 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D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D122 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D123 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D124 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.162748D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759286 -1.459884 2.590193 2 9 0 -3.560353 -1.039143 1.722537 3 9 0 -6.949741 -0.992267 -1.515112 4 8 0 -0.808378 0.394026 -1.199174 5 7 0 -2.252353 1.997068 0.863503 6 7 0 1.599776 -1.024737 0.196920 7 7 0 -2.028302 2.789275 -0.220292 8 7 0 -3.933414 3.411143 0.844835 9 7 0 8.791489 0.594481 -1.732716 10 6 0 -1.523175 -0.147208 -0.108593 11 6 0 -0.842849 -1.502969 0.248511 12 6 0 -1.423929 0.829576 1.085624 13 6 0 -2.986159 -0.387311 -0.484683 14 6 0 -0.759375 -2.411970 -0.972927 15 6 0 0.516132 -1.311736 0.857306 16 6 0 -3.939136 -0.820219 0.437599 17 6 0 -3.440623 -0.167958 -1.786932 18 6 0 2.688561 -0.896582 1.031524 19 6 0 -5.272234 -1.030558 0.126401 20 6 0 -4.767855 -0.366641 -2.153120 21 6 0 -3.394340 2.373506 1.468103 22 6 0 2.415723 -1.096012 2.366083 23 6 0 -5.662151 -0.795906 -1.184248 24 6 0 3.996687 -0.576526 0.457513 25 6 0 -3.065689 3.617166 -0.175989 26 6 0 5.137803 -0.432939 1.263593 27 6 0 4.128395 -0.406773 -0.929901 28 6 0 6.368771 -0.132338 0.708425 29 6 0 5.355111 -0.106116 -1.497322 30 6 0 6.488554 0.033659 -0.681373 31 6 0 7.752928 0.341833 -1.258350 32 1 0 -1.482695 -1.971545 1.004941 33 1 0 -0.383330 1.149321 1.191893 34 1 0 -1.748657 0.370447 2.020195 35 1 0 -0.117403 -1.966330 -1.734133 36 1 0 -1.750827 -2.572546 -1.404075 37 1 0 -0.343855 -3.383657 -0.697220 38 1 0 -1.065017 1.331076 -1.267655 39 1 0 -2.719147 0.163034 -2.526295 40 1 0 -5.976121 -1.362177 0.879348 41 1 0 -5.108978 -0.194195 -3.167143 42 1 0 -3.776612 1.873286 2.347367 43 1 0 3.089520 -1.059494 3.210246 44 1 0 -3.187669 4.401880 -0.909396 45 1 0 5.064943 -0.557283 2.339559 46 1 0 3.248824 -0.515176 -1.555000 47 1 0 7.243366 -0.024111 1.340988 48 1 0 5.446096 0.022349 -2.570783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425962 0.000000 3 F 8.746502 4.687485 0.000000 4 O 4.500429 4.261894 6.303806 0.000000 5 N 4.899178 3.415755 6.054699 2.984870 0.000000 6 N 2.573622 5.380952 8.719308 3.124287 4.941107 7 N 5.807308 4.558349 6.340125 2.860706 1.361030 8 N 6.985314 4.551328 5.835889 4.800711 2.196798 9 N 9.350093 12.929637 15.822498 9.616771 11.431276 10 C 3.770437 2.880743 5.669218 1.411821 2.464669 11 C 2.837634 3.126134 6.376936 2.386540 3.822980 12 C 3.503110 2.908965 6.373189 2.406015 1.448676 13 C 4.963228 2.372004 4.139775 2.421511 2.835726 14 C 3.988561 4.122579 6.374179 2.815529 5.004106 15 C 1.756123 4.176202 7.840261 2.982124 4.314248 16 C 5.207495 1.357377 3.592551 3.735648 3.311153 17 C 6.202220 3.617965 3.614869 2.754996 3.622724 18 C 2.543395 6.288620 9.969522 4.343991 5.728357 19 C 6.529458 2.340568 2.347352 4.869559 4.339299 20 C 7.365018 4.114734 2.357772 4.143197 4.584199 21 C 5.762515 3.426146 5.733139 4.209502 1.345875 22 C 1.710675 6.010896 10.138360 5.032505 5.797916 23 C 7.478110 3.595291 1.343844 4.997527 4.860114 24 C 3.976104 7.676142 11.130515 5.174479 6.770430 25 C 6.932433 5.052752 6.174624 4.065832 2.089683 26 C 4.688911 8.731325 12.415424 6.488926 7.789699 27 C 4.985077 8.157951 11.109022 5.008544 7.050440 28 C 6.063806 10.021887 13.530202 7.444962 8.881565 29 C 6.297783 9.524890 12.336732 6.190931 8.238349 30 C 6.764489 10.387984 13.503163 7.324151 9.090933 31 C 8.183428 11.780625 14.765305 8.561669 10.360874 32 H 2.793081 2.387672 6.099036 3.302840 4.045030 33 H 3.173132 3.894154 7.418357 2.543293 2.078404 34 H 3.156705 2.314690 6.434801 3.353956 2.058529 35 H 4.441269 4.966101 6.904898 2.516925 5.197524 36 H 4.846943 3.924464 5.434917 3.119415 5.125896 37 H 3.965465 4.658093 7.072865 3.839093 5.918651 38 H 5.099072 4.559155 6.331598 0.973969 2.528863 39 H 6.396234 4.495046 4.500571 2.337872 3.882308 40 H 6.949982 2.579003 2.611170 5.840384 5.015100 41 H 8.317777 5.198187 2.598948 4.765928 5.404447 42 H 5.634125 2.986541 5.761847 4.855572 2.130854 43 H 2.444334 6.814287 11.095958 6.062121 6.586758 44 H 7.885801 6.055634 6.604309 4.669892 3.130672 45 H 4.406380 8.660753 12.625385 6.922682 7.889631 46 H 4.926753 7.575070 10.209796 4.173026 6.513331 47 H 6.757606 10.858002 14.509959 8.453274 9.720177 48 H 7.127333 10.033718 12.482014 6.413883 8.657942 6 7 8 9 10 6 N 0.000000 7 N 5.280502 0.000000 8 N 7.121307 2.269508 0.000000 9 N 7.620112 11.143268 13.285349 0.000000 10 C 3.258254 2.981705 4.402288 10.468055 0.000000 11 C 2.489535 4.477547 5.835726 10.057088 1.558350 12 C 3.656646 2.431276 3.608322 10.599673 1.545999 13 C 4.679924 3.328377 4.134388 11.884212 1.529514 14 C 2.976331 5.406439 6.876586 10.041664 2.541576 15 C 1.301062 4.945064 6.488775 8.878255 2.539264 16 C 5.547909 4.136732 4.250918 12.991553 2.566736 17 C 5.484100 3.632387 4.469788 12.255970 2.548305 18 C 1.377839 6.115666 7.902019 6.863674 4.427205 19 C 6.872374 5.023387 4.694391 14.278843 3.858882 20 C 6.819273 4.604431 4.894455 13.599864 3.841378 21 C 6.172937 2.211244 1.325049 12.724173 3.513008 22 C 2.318647 6.444699 7.933485 7.765843 4.747544 23 C 7.395645 5.194959 4.980460 14.530716 4.325386 24 C 2.452343 6.934589 8.884707 5.399860 5.565399 25 C 6.591880 1.327983 1.355534 12.335019 4.068710 26 C 3.742413 7.996101 9.860999 4.835585 6.806847 27 C 2.836463 6.973033 9.094995 4.836472 5.716832 28 C 4.878661 8.939193 10.895406 3.515253 7.934139 29 C 4.221002 8.032987 10.204582 3.514960 7.017199 30 C 5.078558 8.963417 11.061379 2.592943 8.034214 31 C 6.468895 10.136074 12.264364 1.169386 9.359871 32 H 3.324300 4.946138 5.916501 10.937921 2.137709 33 H 3.106318 2.718390 4.223669 9.645647 2.161365 34 H 4.059911 3.308884 3.924343 11.190586 2.202396 35 H 2.750321 5.344065 7.080272 9.269633 2.815632 36 H 4.023112 5.497951 6.754689 11.012651 2.759051 37 H 3.184602 6.416379 7.837869 10.017602 3.494550 38 H 3.846551 2.037457 4.125166 9.894926 1.933562 39 H 5.242117 3.562592 4.836236 11.546023 2.715121 40 H 7.614052 5.833442 5.192151 15.123945 4.720265 41 H 7.550768 5.203421 5.520542 13.996520 4.713270 42 H 6.475223 3.238595 2.155735 13.275526 3.897707 43 H 3.361649 7.264551 8.654673 7.725345 5.755338 44 H 7.320637 2.102259 2.148260 12.596602 4.909789 45 H 4.100830 8.250237 9.947514 5.638894 7.040236 46 H 2.459316 6.367802 8.529931 5.655445 4.999947 47 H 5.844678 9.814100 11.703313 3.496713 8.886432 48 H 4.852911 8.309471 10.541612 3.495904 7.393367 11 12 13 14 15 11 C 0.000000 12 C 2.545423 0.000000 13 C 2.525083 2.527299 0.000000 14 C 1.524848 3.897035 3.048966 0.000000 15 C 1.501343 2.898479 3.862841 2.487405 0.000000 16 C 3.176302 3.077016 1.395055 3.825458 4.501906 17 C 3.560016 3.648795 1.396605 3.589887 4.894500 18 C 3.667652 4.460394 5.895819 4.266436 2.218592 19 C 4.456179 4.380600 2.452209 4.845897 5.841101 20 C 4.739698 4.806479 2.441014 4.652326 6.154379 21 C 4.798392 2.532297 3.406185 5.983515 5.407945 22 C 3.907431 4.482231 6.148939 4.791866 2.435445 23 C 5.077244 5.075139 2.795939 5.166579 6.527266 24 C 4.931844 5.635133 7.048665 5.294821 3.579753 25 C 5.597946 3.472420 4.017145 6.504204 6.179904 26 C 6.159834 6.684455 8.310072 6.610241 4.721990 27 C 5.225282 6.034832 7.128497 5.283272 4.130558 28 C 7.355108 7.860899 9.434152 7.670341 5.972146 29 C 6.588918 7.314541 8.407216 6.555828 5.514844 30 C 7.548204 8.146357 9.486099 7.654970 6.312483 31 C 8.919715 9.484029 10.791580 8.951212 7.718906 32 H 1.095971 2.802899 2.643705 2.151541 2.110084 33 H 2.852327 1.093789 3.456423 4.184573 2.641550 34 H 2.732955 1.090720 2.894827 4.204677 3.051446 35 H 2.161447 4.180327 3.504881 1.090943 2.746892 36 H 2.167823 4.228463 2.673309 1.093001 3.441306 37 H 2.163421 4.700684 4.000629 1.092176 2.729283 38 H 3.221790 2.432744 2.693824 3.767051 3.741651 39 H 3.741071 3.894590 2.131281 3.589472 4.908232 40 H 5.173805 5.056559 3.427947 5.634486 6.492487 41 H 5.619559 5.719591 3.426259 5.352771 7.006208 42 H 4.940775 2.866434 3.708858 6.204151 5.549081 43 H 4.942881 5.334213 7.142703 5.843126 3.496037 44 H 6.458031 4.455585 4.812207 7.233892 7.034543 45 H 6.337887 6.752866 8.533785 6.952346 4.843342 46 H 4.579320 5.533161 6.327475 4.472392 3.731130 47 H 8.292611 8.712978 10.397508 8.666022 6.866411 48 H 7.058743 7.824204 8.696123 6.854701 6.151108 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.654693 6.785387 0.000000 19 C 1.385004 2.785628 8.013204 0.000000 20 C 2.757595 1.391083 8.125326 2.427221 0.000000 21 C 3.399798 4.129943 6.919953 4.112701 4.744281 22 C 6.646755 7.239172 1.376685 8.007817 8.518155 23 C 2.366381 2.385945 8.640264 1.387408 1.386632 24 C 7.939589 7.779334 1.463939 9.285939 9.147494 25 C 4.563966 4.130723 7.412381 5.153797 4.762051 26 C 9.122668 9.108529 2.503519 10.489004 10.478567 27 C 8.193049 7.621126 2.481980 9.480333 8.980041 28 C 10.334383 10.121872 3.772587 11.690105 11.500773 29 C 9.520340 8.800718 3.759041 10.790344 10.147530 30 C 10.522258 9.992570 4.270751 11.836434 11.359270 31 C 11.871435 11.217614 5.694296 13.170263 12.572690 32 H 2.771557 3.857585 4.307624 4.002235 4.831287 33 H 4.134223 4.467176 3.694314 5.457886 5.719380 34 H 2.953049 4.200815 4.719294 4.238498 5.203404 35 H 4.542646 3.778985 4.082481 5.559635 4.935713 36 H 3.354267 2.963788 5.333775 4.137680 3.811764 37 H 4.559065 4.595451 4.285982 5.523074 5.549216 38 H 3.974484 2.856616 4.933359 5.022090 4.168609 39 H 3.352585 1.084777 6.559281 3.870364 2.148725 40 H 2.153641 3.868328 8.678517 1.082755 3.412750 41 H 3.841172 2.165428 8.883905 3.401998 1.083672 42 H 3.305844 4.622986 7.155563 3.949922 5.123888 43 H 7.559552 8.270997 2.221292 8.912343 9.538557 44 H 5.445128 4.660201 8.146837 5.910133 5.175194 45 H 9.206521 9.461721 2.733729 10.582027 10.812235 46 H 7.465271 6.702466 2.673849 8.700641 8.040332 47 H 11.247144 11.133382 4.647927 12.614610 12.513814 48 H 9.891555 8.923251 4.628720 11.102523 10.229885 21 22 23 24 25 21 C 0.000000 22 C 6.826475 0.000000 23 C 4.714139 8.828758 0.000000 24 C 8.021923 2.532183 9.799829 0.000000 25 C 2.087519 7.663032 5.218564 8.238054 0.000000 26 C 8.984176 3.010792 11.079832 1.404467 9.261372 27 C 8.370897 3.777805 9.801577 1.403952 8.277397 28 C 10.108150 4.393528 12.196951 2.426323 10.190682 29 C 9.565310 4.954371 11.043273 2.426516 9.301538 30 C 10.381074 5.210671 12.189368 2.806918 10.216676 31 C 11.654304 6.609817 13.463442 4.230475 11.355253 32 H 4.769525 4.221011 4.862358 5.680615 5.927406 33 H 3.262069 3.775572 6.107037 4.764705 3.893123 34 H 2.650533 4.428567 5.190787 6.028906 4.135091 35 H 6.310849 4.897546 5.693549 4.864216 6.503509 36 H 5.950964 5.809852 4.301538 6.362666 6.445897 37 H 6.865786 4.715127 5.934469 5.296574 7.529381 38 H 3.741227 5.586624 5.066030 5.677675 3.228100 39 H 4.614898 7.203295 3.373711 7.385966 4.192261 40 H 4.579035 8.526680 2.162792 10.012597 5.863293 41 H 5.569432 9.383549 2.144744 9.808030 5.258184 42 H 1.081415 6.867467 4.811668 8.366439 3.148627 43 H 7.540623 1.080716 9.796571 2.938323 8.439450 44 H 3.132014 8.506091 5.763296 8.846917 1.080991 45 H 8.994911 2.703572 11.293570 2.164172 9.479514 46 H 7.849539 4.050471 8.923101 2.147853 7.671440 47 H 10.905297 5.050339 13.172883 3.409782 11.037967 48 H 9.999692 5.899707 11.224312 3.410281 9.545063 26 27 28 29 30 26 C 0.000000 27 C 2.414747 0.000000 28 C 1.383422 2.789034 0.000000 29 C 2.788672 1.384627 2.427656 0.000000 30 C 2.413532 2.413731 1.404792 1.403568 0.000000 31 C 3.714748 3.715579 2.451313 2.450978 1.423558 32 H 6.801853 6.138115 8.069456 7.516431 8.390787 33 H 5.743831 5.222940 6.889649 6.460473 7.209481 34 H 6.974325 6.621698 8.238093 7.941257 8.675456 35 H 6.241381 4.594106 7.169384 5.784884 6.981899 36 H 7.690747 6.283364 8.737571 7.522388 8.671908 37 H 6.526875 5.377453 7.589879 6.622737 7.639379 38 H 6.927766 5.486868 7.829922 6.583032 7.686575 39 H 8.743575 7.054218 9.650954 8.144008 9.391604 40 H 11.159321 10.309580 12.407179 11.645732 12.639317 41 H 11.166241 9.506814 12.114561 10.596849 11.863124 42 H 9.271463 8.855975 10.470791 10.103862 10.859610 43 H 2.894389 4.318115 4.227553 5.310652 5.281392 44 H 9.869693 8.754905 10.700562 9.677126 10.618975 45 H 1.085575 3.404283 2.130995 3.874197 3.391446 46 H 3.394034 1.084502 3.873465 2.146416 3.400043 47 H 2.146282 3.873811 1.084788 3.410020 2.159403 48 H 3.873600 2.147784 3.410053 1.084943 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.786263 0.000000 33 H 8.535481 3.314115 0.000000 34 H 10.051358 2.566399 1.776751 0.000000 35 H 8.215600 3.060487 4.282480 4.713439 0.000000 36 H 9.941639 2.497289 4.739345 4.515179 1.773277 37 H 8.930400 2.487644 4.911029 4.842635 1.770674 38 H 8.873265 4.030689 2.558732 3.492869 3.462436 39 H 10.550071 4.307536 4.500414 4.653542 3.454098 40 H 13.998579 4.536296 6.138780 4.709031 6.443592 41 H 13.013817 5.806478 6.567951 6.206372 5.487241 42 H 12.176898 4.674065 3.656994 2.545225 6.692617 43 H 6.609042 5.157554 4.584027 5.183523 5.962683 44 H 11.674862 6.869655 4.781095 5.187072 7.117642 45 H 4.580243 6.830294 5.823515 6.883882 6.740704 46 H 4.594499 5.573292 4.848558 6.208153 3.670071 47 H 2.673972 8.947043 7.717880 9.026266 8.210329 48 H 2.673205 8.047954 7.029225 8.541822 5.967189 36 37 38 39 40 36 H 0.000000 37 H 1.771190 0.000000 38 H 3.965756 4.803560 0.000000 39 H 3.111338 4.643980 2.384249 0.000000 40 H 4.952992 6.188245 5.998516 4.953036 0.000000 41 H 4.476846 6.243364 4.721031 2.499918 4.300025 42 H 6.159753 6.977735 4.551388 5.272171 4.178653 43 H 6.856401 5.697201 6.559466 8.254883 9.365392 44 H 7.138056 8.291374 3.750178 4.560887 6.648265 45 H 8.033107 6.816562 7.358961 9.208011 11.166252 46 H 5.408517 4.676678 4.701110 6.084411 9.578261 47 H 9.742966 8.544400 8.813102 10.688431 13.295051 48 H 7.738888 6.973855 6.767976 8.166576 12.011968 41 42 43 44 45 41 H 0.000000 42 H 6.038170 0.000000 43 H 10.422821 7.515952 0.000000 44 H 5.469255 4.164991 9.284458 0.000000 45 H 11.574294 9.169560 2.216440 10.161428 0.000000 46 H 8.517916 8.383912 4.798877 8.125435 4.297400 47 H 13.150383 11.227325 4.671250 11.552494 2.454983 48 H 10.574126 10.614731 6.335939 9.822545 4.959104 46 47 48 46 H 0.000000 47 H 4.958251 0.000000 48 H 2.479668 4.305147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935937 0.0606039 0.0594383 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2044403310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3602 774. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1461 487. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829683 A.U. after 2 cycles NFock= 2 Conv=0.48D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000367 -0.000004325 -0.000002133 2 9 -0.000000333 -0.000003113 -0.000002303 3 9 0.000000274 0.000002119 -0.000002918 4 8 0.000000180 0.000001956 0.000000679 5 7 -0.000000414 -0.000001522 0.000003048 6 7 0.000000062 -0.000000283 -0.000001333 7 7 -0.000000175 0.000000144 0.000004650 8 7 -0.000000517 -0.000001613 0.000005157 9 7 0.000000274 0.000003343 0.000003021 10 6 -0.000000043 0.000000065 -0.000000351 11 6 -0.000000030 -0.000000492 -0.000002560 12 6 -0.000000345 -0.000001829 0.000001323 13 6 0.000000011 0.000000591 -0.000001166 14 6 0.000000312 0.000001548 -0.000004020 15 6 -0.000000198 -0.000001469 -0.000001787 16 6 0.000000081 -0.000000949 -0.000002050 17 6 0.000000441 0.000002761 -0.000000649 18 6 -0.000000161 -0.000001622 -0.000000538 19 6 0.000000030 -0.000000553 -0.000002539 20 6 0.000000524 0.000003341 -0.000001438 21 6 -0.000000162 -0.000002891 0.000003496 22 6 -0.000000477 -0.000003885 -0.000001183 23 6 0.000000294 0.000001652 -0.000002335 24 6 -0.000000071 -0.000000588 0.000000084 25 6 -0.000000034 0.000000134 0.000005459 26 6 -0.000000222 -0.000001867 0.000000538 27 6 0.000000190 0.000001747 0.000000305 28 6 -0.000000175 -0.000000883 0.000001322 29 6 0.000000301 0.000002765 0.000001086 30 6 0.000000081 0.000001454 0.000001631 31 6 0.000000375 0.000002526 0.000002288 32 1 -0.000000093 -0.000001806 -0.000003417 33 1 -0.000000323 -0.000002075 0.000002042 34 1 -0.000000424 -0.000003516 0.000000425 35 1 0.000000458 0.000002873 -0.000003130 36 1 0.000000434 0.000002229 -0.000004476 37 1 0.000000324 0.000001109 -0.000005552 38 1 0.000000202 0.000002000 0.000002201 39 1 0.000000476 0.000004051 -0.000000089 40 1 -0.000000138 -0.000001841 -0.000003318 41 1 0.000000632 0.000005000 -0.000001194 42 1 -0.000000610 -0.000004138 0.000002540 43 1 -0.000000641 -0.000005252 -0.000000998 44 1 -0.000000091 0.000001349 0.000006914 45 1 -0.000000470 -0.000003688 0.000000293 46 1 0.000000316 0.000002753 -0.000000008 47 1 -0.000000278 -0.000001890 0.000001640 48 1 0.000000517 0.000004581 0.000001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006914 RMS 0.000002138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000032 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 21 36 Trust test= 0.00D+00 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00126 0.00245 0.00291 0.00476 0.00535 Eigenvalues --- 0.00676 0.00984 0.01331 0.01477 0.01509 Eigenvalues --- 0.01567 0.01808 0.01894 0.02030 0.02042 Eigenvalues --- 0.02108 0.02119 0.02131 0.02149 0.02171 Eigenvalues --- 0.02174 0.02197 0.02208 0.02213 0.02230 Eigenvalues --- 0.02240 0.02257 0.02265 0.02275 0.02465 Eigenvalues --- 0.02494 0.02598 0.02897 0.03893 0.03975 Eigenvalues --- 0.04790 0.04982 0.05225 0.05469 0.05630 Eigenvalues --- 0.05672 0.05894 0.06013 0.06322 0.07058 Eigenvalues --- 0.08064 0.08194 0.08473 0.09343 0.12465 Eigenvalues --- 0.14582 0.15075 0.15763 0.15998 0.16000 Eigenvalues --- 0.16003 0.16005 0.16010 0.16016 0.16030 Eigenvalues --- 0.16037 0.16060 0.16254 0.16623 0.17313 Eigenvalues --- 0.18047 0.19353 0.19476 0.19852 0.21907 Eigenvalues --- 0.22495 0.22748 0.23301 0.23835 0.23964 Eigenvalues --- 0.24133 0.24285 0.24615 0.24920 0.24970 Eigenvalues --- 0.25036 0.25319 0.25963 0.26144 0.26972 Eigenvalues --- 0.27808 0.28265 0.29931 0.30369 0.31241 Eigenvalues --- 0.32028 0.32859 0.33861 0.34207 0.34341 Eigenvalues --- 0.34471 0.34532 0.34556 0.34859 0.35330 Eigenvalues --- 0.35370 0.35389 0.35449 0.35555 0.35640 Eigenvalues --- 0.35676 0.35845 0.35951 0.36107 0.36689 Eigenvalues --- 0.37557 0.41420 0.41665 0.42005 0.42354 Eigenvalues --- 0.43396 0.43734 0.45205 0.45456 0.45817 Eigenvalues --- 0.46452 0.46725 0.47111 0.47160 0.47517 Eigenvalues --- 0.48049 0.48537 0.49341 0.50349 0.51130 Eigenvalues --- 0.52449 0.53230 0.54368 0.55382 0.58774 Eigenvalues --- 0.62060 0.63076 1.22196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.30741296D-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= 1.26095785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31859 -0.00000 0.00000 0.00000 0.00000 3.31859 R2 3.23271 -0.00000 0.00000 -0.00000 -0.00000 3.23271 R3 2.56507 -0.00000 0.00000 -0.00000 -0.00000 2.56507 R4 2.53950 0.00000 0.00000 0.00000 0.00000 2.53950 R5 2.66795 0.00000 0.00000 0.00000 0.00000 2.66795 R6 1.84054 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57197 -0.00000 0.00000 -0.00000 -0.00000 2.57197 R8 2.73760 -0.00000 0.00000 -0.00000 -0.00000 2.73760 R9 2.54333 -0.00000 0.00000 -0.00000 -0.00000 2.54333 R10 2.45865 0.00000 0.00000 0.00000 0.00000 2.45865 R11 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R12 2.50952 -0.00000 0.00000 -0.00000 -0.00000 2.50952 R13 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.20982 -0.00000 0.00000 -0.00000 -0.00000 2.20982 R16 2.94485 0.00000 0.00000 0.00000 0.00000 2.94485 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89036 -0.00000 0.00000 -0.00000 -0.00000 2.89036 R19 2.88155 0.00000 0.00000 -0.00000 -0.00000 2.88155 R20 2.83713 0.00000 0.00000 0.00000 0.00000 2.83713 R21 2.07108 -0.00000 0.00000 -0.00000 -0.00000 2.07108 R22 2.06696 -0.00000 0.00000 -0.00000 -0.00000 2.06696 R23 2.06116 -0.00000 0.00000 -0.00000 -0.00000 2.06116 R24 2.63627 -0.00000 0.00000 -0.00000 -0.00000 2.63627 R25 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R29 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R30 2.62877 -0.00000 0.00000 -0.00000 -0.00000 2.62877 R31 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R32 2.60156 -0.00000 0.00000 -0.00000 -0.00000 2.60156 R33 2.76644 0.00000 0.00000 0.00000 0.00000 2.76644 R34 2.62182 0.00000 0.00000 0.00000 0.00000 2.62182 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R39 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R40 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R41 2.65308 0.00000 0.00000 0.00000 0.00000 2.65308 R42 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R43 2.61429 0.00000 0.00000 0.00000 0.00000 2.61429 R44 2.05144 -0.00000 0.00000 -0.00000 -0.00000 2.05144 R45 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R46 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R47 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R48 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R49 2.65236 0.00000 0.00000 0.00000 0.00000 2.65236 R50 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R51 2.69013 0.00000 0.00000 0.00000 0.00000 2.69013 A1 1.55765 0.00000 0.00000 0.00000 0.00000 1.55765 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A4 1.91197 0.00000 0.00000 0.00000 0.00000 1.91197 A5 2.26757 -0.00000 0.00000 0.00000 0.00000 2.26758 A6 1.95112 -0.00000 0.00000 -0.00000 -0.00000 1.95112 A7 1.78003 0.00000 0.00000 0.00000 0.00000 1.78003 A8 1.78526 -0.00000 0.00000 -0.00000 -0.00000 1.78526 A9 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A12 1.92265 -0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.91490 -0.00000 0.00000 -0.00000 -0.00000 1.91490 A14 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A15 1.93796 0.00000 0.00000 0.00000 0.00000 1.93796 A16 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A17 1.84964 -0.00000 0.00000 0.00000 0.00000 1.84964 A18 1.92964 -0.00000 0.00000 -0.00000 -0.00000 1.92964 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.87868 -0.00000 0.00000 -0.00000 -0.00000 1.87868 A21 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A22 1.90006 -0.00000 0.00000 0.00000 0.00000 1.90006 A23 1.87587 -0.00000 0.00000 0.00000 0.00000 1.87587 A24 1.89739 -0.00000 0.00000 -0.00000 -0.00000 1.89739 A25 1.95714 -0.00000 0.00000 -0.00000 -0.00000 1.95714 A26 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A27 2.14070 -0.00000 0.00000 -0.00000 -0.00000 2.14070 A28 2.11282 -0.00000 0.00000 -0.00000 -0.00000 2.11282 A29 2.02962 0.00000 0.00000 0.00000 0.00000 2.02962 A30 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92582 A31 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A32 1.92728 -0.00000 0.00000 -0.00000 -0.00000 1.92728 A33 1.89501 0.00000 0.00000 0.00000 0.00000 1.89501 A34 1.89198 0.00000 0.00000 -0.00000 -0.00000 1.89198 A35 1.89017 0.00000 0.00000 0.00000 0.00000 1.89017 A36 1.98684 -0.00000 0.00000 -0.00000 -0.00000 1.98684 A37 2.11148 0.00000 0.00000 0.00000 0.00000 2.11148 A38 2.18486 0.00000 0.00000 0.00000 0.00000 2.18486 A39 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A40 2.04519 -0.00000 0.00000 -0.00000 -0.00000 2.04519 A41 2.16047 0.00000 0.00000 0.00000 0.00000 2.16047 A42 2.13352 0.00000 0.00000 0.00000 0.00000 2.13352 A43 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 A44 2.09292 -0.00000 0.00000 -0.00000 -0.00000 2.09292 A45 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A46 2.08166 -0.00000 0.00000 -0.00000 -0.00000 2.08166 A47 2.20045 0.00000 0.00000 0.00000 0.00000 2.20045 A48 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 A49 2.11296 0.00000 0.00000 0.00000 0.00000 2.11296 A50 2.12472 0.00000 0.00000 0.00000 0.00000 2.12472 A51 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A54 1.93150 0.00000 0.00000 0.00000 0.00000 1.93150 A55 2.13627 0.00000 0.00000 0.00000 0.00000 2.13627 A56 2.21537 -0.00000 0.00000 -0.00000 -0.00000 2.21537 A57 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A58 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A59 2.25075 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2.09020 A78 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A79 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A80 2.08941 0.00000 0.00000 0.00000 0.00000 2.08941 A81 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A82 2.09705 0.00000 0.00000 0.00000 0.00000 2.09705 A83 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A84 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A85 3.14214 -0.00000 0.00000 -0.00000 -0.00000 3.14214 D1 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D2 -3.12887 -0.00000 0.00000 -0.00000 -0.00000 -3.12887 D3 -0.00651 -0.00000 0.00000 -0.00000 -0.00000 -0.00651 D4 -3.13664 -0.00000 0.00000 -0.00000 -0.00000 -3.13664 D5 -2.87720 -0.00000 0.00000 -0.00000 -0.00000 -2.87720 D6 -0.80213 -0.00000 0.00000 -0.00000 -0.00000 -0.80213 D7 1.32126 0.00000 0.00000 0.00000 0.00000 1.32126 D8 3.00397 -0.00000 0.00000 0.00000 0.00000 3.00397 D9 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D10 -1.03722 -0.00000 0.00000 0.00000 0.00000 -1.03722 D11 1.04781 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-3.14104 D30 -0.94696 0.00000 0.00000 0.00000 0.00000 -0.94696 D31 1.22182 0.00000 0.00000 0.00000 0.00000 1.22182 D32 -3.01594 0.00000 0.00000 0.00000 0.00000 -3.01594 D33 -3.00635 0.00000 0.00000 0.00000 0.00000 -3.00635 D34 -0.83757 0.00000 0.00000 0.00000 0.00000 -0.83756 D35 1.20786 0.00000 0.00000 0.00000 0.00000 1.20786 D36 1.14954 -0.00000 0.00000 0.00000 0.00000 1.14954 D37 -2.96486 -0.00000 0.00000 0.00000 0.00000 -2.96486 D38 -0.91944 -0.00000 0.00000 0.00000 0.00000 -0.91944 D39 1.28237 -0.00000 0.00000 -0.00000 -0.00000 1.28237 D40 -0.80427 -0.00000 0.00000 -0.00000 -0.00000 -0.80427 D41 -2.90561 0.00000 0.00000 0.00000 0.00000 -2.90561 D42 -2.96258 -0.00000 0.00000 -0.00000 -0.00000 -2.96258 D43 1.23397 -0.00000 0.00000 -0.00000 -0.00000 1.23397 D44 -0.86737 0.00000 0.00000 -0.00000 -0.00000 -0.86737 D45 -0.84362 -0.00000 0.00000 -0.00000 -0.00000 -0.84362 D46 -2.93025 -0.00000 0.00000 -0.00000 -0.00000 -2.93025 D47 1.25159 0.00000 0.00000 -0.00000 -0.00000 1.25159 D48 -3.05360 -0.00000 0.00000 -0.00000 -0.00000 -3.05360 D49 0.07756 -0.00000 0.00000 0.00000 0.00000 0.07756 D50 1.17543 0.00000 0.00000 0.00000 0.00000 1.17543 D51 -1.97660 0.00000 0.00000 0.00000 0.00000 -1.97660 D52 -0.94811 0.00000 0.00000 0.00000 0.00000 -0.94811 D53 2.18305 0.00000 0.00000 0.00000 0.00000 2.18305 D54 1.11762 0.00000 0.00000 -0.00000 -0.00000 1.11762 D55 -0.98087 0.00000 0.00000 -0.00000 -0.00000 -0.98087 D56 -3.07425 0.00000 0.00000 -0.00000 -0.00000 -3.07426 D57 -1.06698 -0.00000 0.00000 -0.00000 -0.00000 -1.06698 D58 3.11772 -0.00000 0.00000 -0.00000 -0.00000 3.11772 D59 1.02433 -0.00000 0.00000 -0.00000 -0.00000 1.02433 D60 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D61 1.05314 0.00000 0.00000 0.00000 0.00000 1.05314 D62 -1.04025 0.00000 0.00000 0.00000 0.00000 -1.04025 D63 1.78112 -0.00000 0.00000 0.00000 0.00000 1.78112 D64 -1.35511 -0.00000 0.00000 -0.00000 -0.00000 -1.35511 D65 -2.32866 0.00000 0.00000 0.00000 0.00000 -2.32866 D66 0.81829 0.00000 0.00000 -0.00000 -0.00000 0.81829 D67 -0.24686 -0.00000 0.00000 0.00000 0.00000 -0.24686 D68 2.90010 -0.00000 0.00000 -0.00000 -0.00000 2.90010 D69 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D70 3.12845 0.00000 0.00000 0.00000 0.00000 3.12845 D71 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D72 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D73 -3.13117 -0.00000 0.00000 -0.00000 -0.00000 -3.13117 D74 0.01654 -0.00000 0.00000 -0.00000 -0.00000 0.01654 D75 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D76 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D77 3.13224 -0.00000 0.00000 -0.00000 -0.00000 3.13224 D78 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D79 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D80 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D83 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D84 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D85 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D86 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D87 -3.13337 0.00000 0.00000 0.00000 0.00000 -3.13337 D88 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D89 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D90 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D91 -0.00580 -0.00000 0.00000 0.00000 0.00000 -0.00580 D92 3.13544 -0.00000 0.00000 0.00000 0.00000 3.13544 D93 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D94 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D95 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D98 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D99 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D102 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D103 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D104 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D105 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D106 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D107 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D108 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D109 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D110 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D111 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D112 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D113 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D114 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D115 3.14066 -0.00000 0.00000 -0.00000 -0.00000 3.14066 D116 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D117 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D122 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D123 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D124 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.150804D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7561 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7107 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3574 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3438 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4118 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.361 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4487 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3459 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3011 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3778 -DE/DX = 0.0 ! ! R12 R(7,25) 1.328 -DE/DX = 0.0 ! ! R13 R(8,21) 1.325 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3555 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1694 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5583 -DE/DX = 0.0 ! ! R17 R(10,12) 1.546 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5295 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5248 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5013 -DE/DX = 0.0 ! ! R21 R(11,32) 1.096 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0938 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0907 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3951 -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) 1.3911 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0848 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3767 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4639 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3874 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3866 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0814 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0807 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4045 -DE/DX = 0.0 ! ! R41 R(24,27) 1.404 -DE/DX = 0.0 ! ! R42 R(25,44) 1.081 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3834 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0856 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3846 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0845 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4048 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4036 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4236 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2468 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.842 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8047 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5481 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9225 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.791 -DE/DX = 0.0 ! ! A7 A(5,7,25) 101.9881 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.2876 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8282 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7828 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7635 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1597 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.7157 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5193 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0368 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.1652 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9768 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5604 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2657 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.6405 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7342 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8656 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4794 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7125 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1357 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8472 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.6531 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.0558 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2886 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3416 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7258 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4249 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.5759 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.4022 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.299 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8376 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9788 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.183 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0289 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1809 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.786 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2417 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8418 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9156 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6527 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.2705 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.0764 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1989 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0637 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7373 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3999 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5961 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.004 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.6665 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.3992 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9316 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4697 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5681 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9583 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4993 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4161 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0846 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5554 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8508 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5938 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.4948 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.2028 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.3004 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9871 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1734 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8394 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9534 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7789 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2676 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.905 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3353 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7596 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9231 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3627 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7142 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6374 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1519 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2107 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0191 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0316 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4544 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.2712 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3733 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.7165 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.8516 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -45.9587 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.7027 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1147 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9256 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.4282 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.0351 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.7787 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.7232 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.8136 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.07 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.3157 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2443 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3354 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.2246 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3962 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.3159 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0998 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.8893 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2736 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.2298 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0564 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5351 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4766 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.9684 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -54.2569 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.0052 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.8006 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.251 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.9889 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.2053 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 65.8639 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.874 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.6798 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.4742 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -46.081 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.479 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.7434 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.7014 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.6966 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.3359 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.8911 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.7109 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.9581 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.4441 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.3472 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.2506 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.3228 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 125.0795 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0347 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1995 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1418 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.1334 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.6323 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.69 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.4251 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3406 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.6017 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 102.0509 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.642 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.4227 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 46.8845 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -14.1439 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.1633 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.0104 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.2472 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4184 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1816 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.4027 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9476 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0359 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.6137 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.464 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.4072 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2142 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6571 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0651 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9335 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.7076 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.291 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2436 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.5164 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.5291 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2564 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) 179.9046 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) -0.1159 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -0.3322 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 179.6473 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9743 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.1013 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1554 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.769 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8923 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0315 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1091 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9672 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.8994 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.1083 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.0804 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.9119 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.8826 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.1306 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.0975 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8892 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.0062 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9812 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) -179.9862 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.0263 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0402 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.9569 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9463 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0565 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0526 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9421 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.9599 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.0455 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0357 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9589 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9671 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759286 -1.459884 2.590193 2 9 0 -3.560353 -1.039143 1.722537 3 9 0 -6.949741 -0.992267 -1.515112 4 8 0 -0.808378 0.394026 -1.199174 5 7 0 -2.252353 1.997068 0.863503 6 7 0 1.599776 -1.024737 0.196920 7 7 0 -2.028302 2.789275 -0.220292 8 7 0 -3.933414 3.411143 0.844835 9 7 0 8.791489 0.594481 -1.732716 10 6 0 -1.523175 -0.147208 -0.108593 11 6 0 -0.842849 -1.502969 0.248511 12 6 0 -1.423929 0.829576 1.085624 13 6 0 -2.986159 -0.387311 -0.484683 14 6 0 -0.759375 -2.411970 -0.972927 15 6 0 0.516132 -1.311736 0.857306 16 6 0 -3.939136 -0.820219 0.437599 17 6 0 -3.440623 -0.167958 -1.786932 18 6 0 2.688561 -0.896582 1.031524 19 6 0 -5.272234 -1.030558 0.126401 20 6 0 -4.767855 -0.366641 -2.153120 21 6 0 -3.394340 2.373506 1.468103 22 6 0 2.415723 -1.096012 2.366083 23 6 0 -5.662151 -0.795906 -1.184248 24 6 0 3.996687 -0.576526 0.457513 25 6 0 -3.065689 3.617166 -0.175989 26 6 0 5.137803 -0.432939 1.263593 27 6 0 4.128395 -0.406773 -0.929901 28 6 0 6.368771 -0.132338 0.708425 29 6 0 5.355111 -0.106116 -1.497322 30 6 0 6.488554 0.033659 -0.681373 31 6 0 7.752928 0.341833 -1.258350 32 1 0 -1.482695 -1.971545 1.004941 33 1 0 -0.383330 1.149321 1.191893 34 1 0 -1.748657 0.370447 2.020195 35 1 0 -0.117403 -1.966330 -1.734133 36 1 0 -1.750827 -2.572546 -1.404075 37 1 0 -0.343855 -3.383657 -0.697220 38 1 0 -1.065017 1.331076 -1.267655 39 1 0 -2.719147 0.163034 -2.526295 40 1 0 -5.976121 -1.362177 0.879348 41 1 0 -5.108978 -0.194195 -3.167143 42 1 0 -3.776612 1.873286 2.347367 43 1 0 3.089520 -1.059494 3.210246 44 1 0 -3.187669 4.401880 -0.909396 45 1 0 5.064943 -0.557283 2.339559 46 1 0 3.248824 -0.515176 -1.555000 47 1 0 7.243366 -0.024111 1.340988 48 1 0 5.446096 0.022349 -2.570783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425962 0.000000 3 F 8.746502 4.687485 0.000000 4 O 4.500429 4.261894 6.303806 0.000000 5 N 4.899178 3.415755 6.054699 2.984870 0.000000 6 N 2.573622 5.380952 8.719308 3.124287 4.941107 7 N 5.807308 4.558349 6.340125 2.860706 1.361030 8 N 6.985314 4.551328 5.835889 4.800711 2.196798 9 N 9.350093 12.929637 15.822498 9.616771 11.431276 10 C 3.770437 2.880743 5.669218 1.411821 2.464669 11 C 2.837634 3.126134 6.376936 2.386540 3.822980 12 C 3.503110 2.908965 6.373189 2.406015 1.448676 13 C 4.963228 2.372004 4.139775 2.421511 2.835726 14 C 3.988561 4.122579 6.374179 2.815529 5.004106 15 C 1.756123 4.176202 7.840261 2.982124 4.314248 16 C 5.207495 1.357377 3.592551 3.735648 3.311153 17 C 6.202220 3.617965 3.614869 2.754996 3.622724 18 C 2.543395 6.288620 9.969522 4.343991 5.728357 19 C 6.529458 2.340568 2.347352 4.869559 4.339299 20 C 7.365018 4.114734 2.357772 4.143197 4.584199 21 C 5.762515 3.426146 5.733139 4.209502 1.345875 22 C 1.710675 6.010896 10.138360 5.032505 5.797916 23 C 7.478110 3.595291 1.343844 4.997527 4.860114 24 C 3.976104 7.676142 11.130515 5.174479 6.770430 25 C 6.932433 5.052752 6.174624 4.065832 2.089683 26 C 4.688911 8.731325 12.415424 6.488926 7.789699 27 C 4.985077 8.157951 11.109022 5.008544 7.050440 28 C 6.063806 10.021887 13.530202 7.444962 8.881565 29 C 6.297783 9.524890 12.336732 6.190931 8.238349 30 C 6.764489 10.387984 13.503163 7.324151 9.090933 31 C 8.183428 11.780625 14.765305 8.561669 10.360874 32 H 2.793081 2.387672 6.099036 3.302840 4.045030 33 H 3.173132 3.894154 7.418357 2.543293 2.078404 34 H 3.156705 2.314690 6.434801 3.353956 2.058529 35 H 4.441269 4.966101 6.904898 2.516925 5.197524 36 H 4.846943 3.924464 5.434917 3.119415 5.125896 37 H 3.965465 4.658093 7.072865 3.839093 5.918651 38 H 5.099072 4.559155 6.331598 0.973969 2.528863 39 H 6.396234 4.495046 4.500571 2.337872 3.882308 40 H 6.949982 2.579003 2.611170 5.840384 5.015100 41 H 8.317777 5.198187 2.598948 4.765928 5.404447 42 H 5.634125 2.986541 5.761847 4.855572 2.130854 43 H 2.444334 6.814287 11.095958 6.062121 6.586758 44 H 7.885801 6.055634 6.604309 4.669892 3.130672 45 H 4.406380 8.660753 12.625385 6.922682 7.889631 46 H 4.926753 7.575070 10.209796 4.173026 6.513331 47 H 6.757606 10.858002 14.509959 8.453274 9.720177 48 H 7.127333 10.033718 12.482014 6.413883 8.657942 6 7 8 9 10 6 N 0.000000 7 N 5.280502 0.000000 8 N 7.121307 2.269508 0.000000 9 N 7.620112 11.143268 13.285349 0.000000 10 C 3.258254 2.981705 4.402288 10.468055 0.000000 11 C 2.489535 4.477547 5.835726 10.057088 1.558350 12 C 3.656646 2.431276 3.608322 10.599673 1.545999 13 C 4.679924 3.328377 4.134388 11.884212 1.529514 14 C 2.976331 5.406439 6.876586 10.041664 2.541576 15 C 1.301062 4.945064 6.488775 8.878255 2.539264 16 C 5.547909 4.136732 4.250918 12.991553 2.566736 17 C 5.484100 3.632387 4.469788 12.255970 2.548305 18 C 1.377839 6.115666 7.902019 6.863674 4.427205 19 C 6.872374 5.023387 4.694391 14.278843 3.858882 20 C 6.819273 4.604431 4.894455 13.599864 3.841378 21 C 6.172937 2.211244 1.325049 12.724173 3.513008 22 C 2.318647 6.444699 7.933485 7.765843 4.747544 23 C 7.395645 5.194959 4.980460 14.530716 4.325386 24 C 2.452343 6.934589 8.884707 5.399860 5.565399 25 C 6.591880 1.327983 1.355534 12.335019 4.068710 26 C 3.742413 7.996101 9.860999 4.835585 6.806847 27 C 2.836463 6.973033 9.094995 4.836472 5.716832 28 C 4.878661 8.939193 10.895406 3.515253 7.934139 29 C 4.221002 8.032987 10.204582 3.514960 7.017199 30 C 5.078558 8.963417 11.061379 2.592943 8.034214 31 C 6.468895 10.136074 12.264364 1.169386 9.359871 32 H 3.324300 4.946138 5.916501 10.937921 2.137709 33 H 3.106318 2.718390 4.223669 9.645647 2.161365 34 H 4.059911 3.308884 3.924343 11.190586 2.202396 35 H 2.750321 5.344065 7.080272 9.269633 2.815632 36 H 4.023112 5.497951 6.754689 11.012651 2.759051 37 H 3.184602 6.416379 7.837869 10.017602 3.494550 38 H 3.846551 2.037457 4.125166 9.894926 1.933562 39 H 5.242117 3.562592 4.836236 11.546023 2.715121 40 H 7.614052 5.833442 5.192151 15.123945 4.720265 41 H 7.550768 5.203421 5.520542 13.996520 4.713270 42 H 6.475223 3.238595 2.155735 13.275526 3.897707 43 H 3.361649 7.264551 8.654673 7.725345 5.755338 44 H 7.320637 2.102259 2.148260 12.596602 4.909789 45 H 4.100830 8.250237 9.947514 5.638894 7.040236 46 H 2.459316 6.367802 8.529931 5.655445 4.999947 47 H 5.844678 9.814100 11.703313 3.496713 8.886432 48 H 4.852911 8.309471 10.541612 3.495904 7.393367 11 12 13 14 15 11 C 0.000000 12 C 2.545423 0.000000 13 C 2.525083 2.527299 0.000000 14 C 1.524848 3.897035 3.048966 0.000000 15 C 1.501343 2.898479 3.862841 2.487405 0.000000 16 C 3.176302 3.077016 1.395055 3.825458 4.501906 17 C 3.560016 3.648795 1.396605 3.589887 4.894500 18 C 3.667652 4.460394 5.895819 4.266436 2.218592 19 C 4.456179 4.380600 2.452209 4.845897 5.841101 20 C 4.739698 4.806479 2.441014 4.652326 6.154379 21 C 4.798392 2.532297 3.406185 5.983515 5.407945 22 C 3.907431 4.482231 6.148939 4.791866 2.435445 23 C 5.077244 5.075139 2.795939 5.166579 6.527266 24 C 4.931844 5.635133 7.048665 5.294821 3.579753 25 C 5.597946 3.472420 4.017145 6.504204 6.179904 26 C 6.159834 6.684455 8.310072 6.610241 4.721990 27 C 5.225282 6.034832 7.128497 5.283272 4.130558 28 C 7.355108 7.860899 9.434152 7.670341 5.972146 29 C 6.588918 7.314541 8.407216 6.555828 5.514844 30 C 7.548204 8.146357 9.486099 7.654970 6.312483 31 C 8.919715 9.484029 10.791580 8.951212 7.718906 32 H 1.095971 2.802899 2.643705 2.151541 2.110084 33 H 2.852327 1.093789 3.456423 4.184573 2.641550 34 H 2.732955 1.090720 2.894827 4.204677 3.051446 35 H 2.161447 4.180327 3.504881 1.090943 2.746892 36 H 2.167823 4.228463 2.673309 1.093001 3.441306 37 H 2.163421 4.700684 4.000629 1.092176 2.729283 38 H 3.221790 2.432744 2.693824 3.767051 3.741651 39 H 3.741071 3.894590 2.131281 3.589472 4.908232 40 H 5.173805 5.056559 3.427947 5.634486 6.492487 41 H 5.619559 5.719591 3.426259 5.352771 7.006208 42 H 4.940775 2.866434 3.708858 6.204151 5.549081 43 H 4.942881 5.334213 7.142703 5.843126 3.496037 44 H 6.458031 4.455585 4.812207 7.233892 7.034543 45 H 6.337887 6.752866 8.533785 6.952346 4.843342 46 H 4.579320 5.533161 6.327475 4.472392 3.731130 47 H 8.292611 8.712978 10.397508 8.666022 6.866411 48 H 7.058743 7.824204 8.696123 6.854701 6.151108 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.654693 6.785387 0.000000 19 C 1.385004 2.785628 8.013204 0.000000 20 C 2.757595 1.391083 8.125326 2.427221 0.000000 21 C 3.399798 4.129943 6.919953 4.112701 4.744281 22 C 6.646755 7.239172 1.376685 8.007817 8.518155 23 C 2.366381 2.385945 8.640264 1.387408 1.386632 24 C 7.939589 7.779334 1.463939 9.285939 9.147494 25 C 4.563966 4.130723 7.412381 5.153797 4.762051 26 C 9.122668 9.108529 2.503519 10.489004 10.478567 27 C 8.193049 7.621126 2.481980 9.480333 8.980041 28 C 10.334383 10.121872 3.772587 11.690105 11.500773 29 C 9.520340 8.800718 3.759041 10.790344 10.147530 30 C 10.522258 9.992570 4.270751 11.836434 11.359270 31 C 11.871435 11.217614 5.694296 13.170263 12.572690 32 H 2.771557 3.857585 4.307624 4.002235 4.831287 33 H 4.134223 4.467176 3.694314 5.457886 5.719380 34 H 2.953049 4.200815 4.719294 4.238498 5.203404 35 H 4.542646 3.778985 4.082481 5.559635 4.935713 36 H 3.354267 2.963788 5.333775 4.137680 3.811764 37 H 4.559065 4.595451 4.285982 5.523074 5.549216 38 H 3.974484 2.856616 4.933359 5.022090 4.168609 39 H 3.352585 1.084777 6.559281 3.870364 2.148725 40 H 2.153641 3.868328 8.678517 1.082755 3.412750 41 H 3.841172 2.165428 8.883905 3.401998 1.083672 42 H 3.305844 4.622986 7.155563 3.949922 5.123888 43 H 7.559552 8.270997 2.221292 8.912343 9.538557 44 H 5.445128 4.660201 8.146837 5.910133 5.175194 45 H 9.206521 9.461721 2.733729 10.582027 10.812235 46 H 7.465271 6.702466 2.673849 8.700641 8.040332 47 H 11.247144 11.133382 4.647927 12.614610 12.513814 48 H 9.891555 8.923251 4.628720 11.102523 10.229885 21 22 23 24 25 21 C 0.000000 22 C 6.826475 0.000000 23 C 4.714139 8.828758 0.000000 24 C 8.021923 2.532183 9.799829 0.000000 25 C 2.087519 7.663032 5.218564 8.238054 0.000000 26 C 8.984176 3.010792 11.079832 1.404467 9.261372 27 C 8.370897 3.777805 9.801577 1.403952 8.277397 28 C 10.108150 4.393528 12.196951 2.426323 10.190682 29 C 9.565310 4.954371 11.043273 2.426516 9.301538 30 C 10.381074 5.210671 12.189368 2.806918 10.216676 31 C 11.654304 6.609817 13.463442 4.230475 11.355253 32 H 4.769525 4.221011 4.862358 5.680615 5.927406 33 H 3.262069 3.775572 6.107037 4.764705 3.893123 34 H 2.650533 4.428567 5.190787 6.028906 4.135091 35 H 6.310849 4.897546 5.693549 4.864216 6.503509 36 H 5.950964 5.809852 4.301538 6.362666 6.445897 37 H 6.865786 4.715127 5.934469 5.296574 7.529381 38 H 3.741227 5.586624 5.066030 5.677675 3.228100 39 H 4.614898 7.203295 3.373711 7.385966 4.192261 40 H 4.579035 8.526680 2.162792 10.012597 5.863293 41 H 5.569432 9.383549 2.144744 9.808030 5.258184 42 H 1.081415 6.867467 4.811668 8.366439 3.148627 43 H 7.540623 1.080716 9.796571 2.938323 8.439450 44 H 3.132014 8.506091 5.763296 8.846917 1.080991 45 H 8.994911 2.703572 11.293570 2.164172 9.479514 46 H 7.849539 4.050471 8.923101 2.147853 7.671440 47 H 10.905297 5.050339 13.172883 3.409782 11.037967 48 H 9.999692 5.899707 11.224312 3.410281 9.545063 26 27 28 29 30 26 C 0.000000 27 C 2.414747 0.000000 28 C 1.383422 2.789034 0.000000 29 C 2.788672 1.384627 2.427656 0.000000 30 C 2.413532 2.413731 1.404792 1.403568 0.000000 31 C 3.714748 3.715579 2.451313 2.450978 1.423558 32 H 6.801853 6.138115 8.069456 7.516431 8.390787 33 H 5.743831 5.222940 6.889649 6.460473 7.209481 34 H 6.974325 6.621698 8.238093 7.941257 8.675456 35 H 6.241381 4.594106 7.169384 5.784884 6.981899 36 H 7.690747 6.283364 8.737571 7.522388 8.671908 37 H 6.526875 5.377453 7.589879 6.622737 7.639379 38 H 6.927766 5.486868 7.829922 6.583032 7.686575 39 H 8.743575 7.054218 9.650954 8.144008 9.391604 40 H 11.159321 10.309580 12.407179 11.645732 12.639317 41 H 11.166241 9.506814 12.114561 10.596849 11.863124 42 H 9.271463 8.855975 10.470791 10.103862 10.859610 43 H 2.894389 4.318115 4.227553 5.310652 5.281392 44 H 9.869693 8.754905 10.700562 9.677126 10.618975 45 H 1.085575 3.404283 2.130995 3.874197 3.391446 46 H 3.394034 1.084502 3.873465 2.146416 3.400043 47 H 2.146282 3.873811 1.084788 3.410020 2.159403 48 H 3.873600 2.147784 3.410053 1.084943 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.786263 0.000000 33 H 8.535481 3.314115 0.000000 34 H 10.051358 2.566399 1.776751 0.000000 35 H 8.215600 3.060487 4.282480 4.713439 0.000000 36 H 9.941639 2.497289 4.739345 4.515179 1.773277 37 H 8.930400 2.487644 4.911029 4.842635 1.770674 38 H 8.873265 4.030689 2.558732 3.492869 3.462436 39 H 10.550071 4.307536 4.500414 4.653542 3.454098 40 H 13.998579 4.536296 6.138780 4.709031 6.443592 41 H 13.013817 5.806478 6.567951 6.206372 5.487241 42 H 12.176898 4.674065 3.656994 2.545225 6.692617 43 H 6.609042 5.157554 4.584027 5.183523 5.962683 44 H 11.674862 6.869655 4.781095 5.187072 7.117642 45 H 4.580243 6.830294 5.823515 6.883882 6.740704 46 H 4.594499 5.573292 4.848558 6.208153 3.670071 47 H 2.673972 8.947043 7.717880 9.026266 8.210329 48 H 2.673205 8.047954 7.029225 8.541822 5.967189 36 37 38 39 40 36 H 0.000000 37 H 1.771190 0.000000 38 H 3.965756 4.803560 0.000000 39 H 3.111338 4.643980 2.384249 0.000000 40 H 4.952992 6.188245 5.998516 4.953036 0.000000 41 H 4.476846 6.243364 4.721031 2.499918 4.300025 42 H 6.159753 6.977735 4.551388 5.272171 4.178653 43 H 6.856401 5.697201 6.559466 8.254883 9.365392 44 H 7.138056 8.291374 3.750178 4.560887 6.648265 45 H 8.033107 6.816562 7.358961 9.208011 11.166252 46 H 5.408517 4.676678 4.701110 6.084411 9.578261 47 H 9.742966 8.544400 8.813102 10.688431 13.295051 48 H 7.738888 6.973855 6.767976 8.166576 12.011968 41 42 43 44 45 41 H 0.000000 42 H 6.038170 0.000000 43 H 10.422821 7.515952 0.000000 44 H 5.469255 4.164991 9.284458 0.000000 45 H 11.574294 9.169560 2.216440 10.161428 0.000000 46 H 8.517916 8.383912 4.798877 8.125435 4.297400 47 H 13.150383 11.227325 4.671250 11.552494 2.454983 48 H 10.574126 10.614731 6.335939 9.822545 4.959104 46 47 48 46 H 0.000000 47 H 4.958251 0.000000 48 H 2.479668 4.305147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935937 0.0606039 0.0594383 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58459 -24.54761 -24.53788 -18.99391 -14.29220 Alpha occ. eigenvalues -- -14.23025 -14.20094 -14.19552 -14.19514 -10.16529 Alpha occ. eigenvalues -- -10.16203 -10.15321 -10.13856 -10.13810 -10.12335 Alpha occ. eigenvalues -- -10.12066 -10.11482 -10.11260 -10.11153 -10.10409 Alpha occ. eigenvalues -- -10.09958 -10.09729 -10.09240 -10.09148 -10.08677 Alpha occ. eigenvalues -- -10.08537 -10.08482 -10.08337 -10.08090 -10.07805 Alpha occ. eigenvalues -- -10.05972 -7.93866 -5.85003 -5.84599 -5.84213 Alpha occ. eigenvalues -- -1.21859 -1.21216 -1.05732 -1.01376 -0.94193 Alpha occ. eigenvalues -- -0.88535 -0.87141 -0.84618 -0.84315 -0.82194 Alpha occ. eigenvalues -- -0.79494 -0.77693 -0.76758 -0.74141 -0.73395 Alpha occ. eigenvalues -- -0.73333 -0.71254 -0.69706 -0.64191 -0.62788 Alpha occ. eigenvalues -- -0.60705 -0.60424 -0.60083 -0.59370 -0.57626 Alpha occ. eigenvalues -- -0.56650 -0.55554 -0.53114 -0.52623 -0.51191 Alpha occ. eigenvalues -- -0.51063 -0.50510 -0.48557 -0.48309 -0.46632 Alpha occ. eigenvalues -- -0.46319 -0.44855 -0.44349 -0.43953 -0.43257 Alpha occ. eigenvalues -- -0.42653 -0.42314 -0.41858 -0.41184 -0.40918 Alpha occ. eigenvalues -- -0.40440 -0.40190 -0.40000 -0.39636 -0.39128 Alpha occ. eigenvalues -- -0.38173 -0.37499 -0.37269 -0.36190 -0.35672 Alpha occ. eigenvalues -- -0.34657 -0.34314 -0.33961 -0.33436 -0.33256 Alpha occ. eigenvalues -- -0.33089 -0.32849 -0.32745 -0.32598 -0.31844 Alpha occ. eigenvalues -- -0.30647 -0.30000 -0.28190 -0.27924 -0.26358 Alpha occ. eigenvalues -- -0.26149 -0.26063 -0.25453 -0.25223 -0.24696 Alpha occ. eigenvalues -- -0.24343 -0.22964 -0.21226 Alpha virt. eigenvalues -- -0.08886 -0.05789 -0.04292 -0.04153 -0.03493 Alpha virt. eigenvalues -- -0.03126 -0.01108 0.00268 0.00583 0.01024 Alpha virt. eigenvalues -- 0.05804 0.06692 0.07644 0.08008 0.08966 Alpha virt. eigenvalues -- 0.10236 0.10731 0.10782 0.11442 0.11745 Alpha virt. eigenvalues -- 0.12602 0.12739 0.13470 0.13701 0.14528 Alpha virt. eigenvalues -- 0.14783 0.15044 0.15270 0.15579 0.16510 Alpha virt. eigenvalues -- 0.16985 0.17415 0.18030 0.18658 0.19265 Alpha virt. eigenvalues -- 0.19693 0.20003 0.20250 0.20981 0.21988 Alpha virt. eigenvalues -- 0.22786 0.23157 0.23895 0.24713 0.25286 Alpha virt. eigenvalues -- 0.27266 0.28513 0.28749 0.29415 0.30558 Alpha virt. eigenvalues -- 0.31579 0.31829 0.32297 0.33766 0.34825 Alpha virt. eigenvalues -- 0.36278 0.37159 0.37623 0.38362 0.39123 Alpha virt. eigenvalues -- 0.40500 0.41719 0.42896 0.43911 0.46654 Alpha virt. eigenvalues -- 0.47393 0.48562 0.49198 0.49733 0.50255 Alpha virt. eigenvalues -- 0.50442 0.50843 0.51069 0.51982 0.52628 Alpha virt. eigenvalues -- 0.52834 0.53454 0.54124 0.54379 0.55069 Alpha virt. eigenvalues -- 0.55264 0.55934 0.56654 0.57150 0.57201 Alpha virt. eigenvalues -- 0.57226 0.57656 0.57948 0.58463 0.58975 Alpha virt. eigenvalues -- 0.59477 0.59805 0.60593 0.60652 0.61675 Alpha virt. eigenvalues -- 0.62189 0.62949 0.63251 0.63879 0.64245 Alpha virt. eigenvalues -- 0.64272 0.64498 0.64800 0.65517 0.66272 Alpha virt. eigenvalues -- 0.67385 0.68557 0.69754 0.70475 0.71488 Alpha virt. eigenvalues -- 0.71552 0.71920 0.72717 0.73243 0.73622 Alpha virt. eigenvalues -- 0.75029 0.75626 0.76345 0.76731 0.76890 Alpha virt. eigenvalues -- 0.76983 0.77423 0.78688 0.78891 0.79402 Alpha virt. eigenvalues -- 0.80255 0.80504 0.80715 0.81056 0.81331 Alpha virt. eigenvalues -- 0.82039 0.82239 0.83133 0.83826 0.84481 Alpha virt. eigenvalues -- 0.84665 0.85117 0.85780 0.86081 0.86389 Alpha virt. eigenvalues -- 0.86675 0.87505 0.87951 0.88484 0.89006 Alpha virt. eigenvalues -- 0.90211 0.91768 0.91880 0.92909 0.93503 Alpha virt. eigenvalues -- 0.93795 0.95449 0.95599 0.95808 0.97565 Alpha virt. eigenvalues -- 0.97997 0.99332 0.99937 1.00624 1.01504 Alpha virt. eigenvalues -- 1.02570 1.03156 1.04669 1.06129 1.08085 Alpha virt. eigenvalues -- 1.08590 1.10378 1.10772 1.11923 1.12743 Alpha virt. eigenvalues -- 1.13987 1.14802 1.15600 1.16342 1.16887 Alpha virt. eigenvalues -- 1.17588 1.18283 1.19239 1.19980 1.20656 Alpha virt. eigenvalues -- 1.21077 1.22280 1.22970 1.23695 1.25267 Alpha virt. eigenvalues -- 1.26441 1.26900 1.28197 1.28863 1.30243 Alpha virt. eigenvalues -- 1.30548 1.31041 1.31413 1.32613 1.33117 Alpha virt. eigenvalues -- 1.33323 1.33936 1.34518 1.35258 1.35699 Alpha virt. eigenvalues -- 1.36179 1.36640 1.37226 1.38613 1.39751 Alpha virt. eigenvalues -- 1.40725 1.41279 1.41652 1.43107 1.44228 Alpha virt. eigenvalues -- 1.44843 1.46057 1.47511 1.48096 1.48558 Alpha virt. eigenvalues -- 1.49776 1.51089 1.52005 1.52973 1.54108 Alpha virt. eigenvalues -- 1.57357 1.57988 1.59332 1.60218 1.61748 Alpha virt. eigenvalues -- 1.62935 1.63783 1.65070 1.67736 1.69226 Alpha virt. eigenvalues -- 1.70631 1.72047 1.72763 1.73347 1.74332 Alpha virt. eigenvalues -- 1.74623 1.75054 1.75593 1.76858 1.78289 Alpha virt. eigenvalues -- 1.78584 1.78727 1.79054 1.79739 1.80848 Alpha virt. eigenvalues -- 1.80963 1.81376 1.83006 1.83981 1.84420 Alpha virt. eigenvalues -- 1.85442 1.85964 1.86307 1.87449 1.88417 Alpha virt. eigenvalues -- 1.89591 1.90071 1.90627 1.91250 1.91835 Alpha virt. eigenvalues -- 1.91911 1.92146 1.92710 1.93177 1.94725 Alpha virt. eigenvalues -- 1.95113 1.96360 1.96902 1.97099 1.97846 Alpha virt. eigenvalues -- 1.98919 1.99615 2.01566 2.02354 2.03230 Alpha virt. eigenvalues -- 2.04185 2.04341 2.04986 2.05208 2.06589 Alpha virt. eigenvalues -- 2.07859 2.08134 2.08845 2.09543 2.10407 Alpha virt. eigenvalues -- 2.11151 2.11422 2.13295 2.13870 2.14546 Alpha virt. eigenvalues -- 2.17754 2.18818 2.20415 2.21162 2.22403 Alpha virt. eigenvalues -- 2.23754 2.24207 2.24536 2.25899 2.26293 Alpha virt. eigenvalues -- 2.26689 2.27173 2.27926 2.28943 2.30264 Alpha virt. eigenvalues -- 2.30546 2.30927 2.31705 2.32801 2.33209 Alpha virt. eigenvalues -- 2.35095 2.35693 2.36605 2.37763 2.38566 Alpha virt. eigenvalues -- 2.39674 2.40314 2.41330 2.41691 2.42245 Alpha virt. eigenvalues -- 2.43051 2.45289 2.46591 2.47160 2.48351 Alpha virt. eigenvalues -- 2.48887 2.49338 2.49494 2.50441 2.51150 Alpha virt. eigenvalues -- 2.52130 2.53876 2.54997 2.55860 2.57435 Alpha virt. eigenvalues -- 2.57926 2.58185 2.59527 2.60106 2.60202 Alpha virt. eigenvalues -- 2.61032 2.61729 2.62045 2.62465 2.63002 Alpha virt. eigenvalues -- 2.63717 2.65976 2.66459 2.67597 2.67939 Alpha virt. eigenvalues -- 2.70072 2.70751 2.71101 2.71923 2.72993 Alpha virt. eigenvalues -- 2.74510 2.75905 2.77925 2.78403 2.79111 Alpha virt. eigenvalues -- 2.80963 2.82026 2.82190 2.83060 2.85116 Alpha virt. eigenvalues -- 2.85901 2.86304 2.87188 2.89746 2.92839 Alpha virt. eigenvalues -- 2.93358 2.95473 2.96110 2.97118 2.98024 Alpha virt. eigenvalues -- 3.00911 3.01813 3.05562 3.08463 3.09763 Alpha virt. eigenvalues -- 3.10788 3.11513 3.13208 3.15205 3.16856 Alpha virt. eigenvalues -- 3.17910 3.22929 3.23342 3.25037 3.25344 Alpha virt. eigenvalues -- 3.30911 3.31223 3.32289 3.35866 3.36982 Alpha virt. eigenvalues -- 3.41161 3.42218 3.44313 3.46842 3.47621 Alpha virt. eigenvalues -- 3.50753 3.51124 3.51745 3.52866 3.54890 Alpha virt. eigenvalues -- 3.57663 3.59156 3.62522 3.80661 3.86339 Alpha virt. eigenvalues -- 3.89849 4.03531 4.11639 4.14377 4.16160 Alpha virt. eigenvalues -- 4.17099 4.17692 4.21860 4.22912 4.23226 Alpha virt. eigenvalues -- 4.25049 4.27059 4.31249 4.36367 4.40966 Alpha virt. eigenvalues -- 4.43975 4.44899 4.49646 4.51308 4.52243 Alpha virt. eigenvalues -- 4.52671 4.56955 4.60463 4.68654 4.72874 Alpha virt. eigenvalues -- 4.72977 4.84699 4.95713 5.00348 5.34950 Alpha virt. eigenvalues -- 5.75379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.393121 -0.000069 -0.000000 0.000078 0.000090 -0.080621 2 F -0.000069 9.160612 -0.000001 0.000015 -0.001178 -0.000000 3 F -0.000000 -0.000001 9.137774 0.000000 -0.000000 -0.000000 4 O 0.000078 0.000015 0.000000 8.274367 -0.003646 0.002201 5 N 0.000090 -0.001178 -0.000000 -0.003646 6.765817 0.000004 6 N -0.080621 -0.000000 -0.000000 0.002201 0.000004 6.926705 7 N -0.000002 -0.000005 0.000000 -0.011817 0.253868 0.000001 8 N 0.000000 0.000015 -0.000000 -0.000011 -0.082385 0.000000 9 N -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C -0.003181 -0.000371 0.000000 0.209475 -0.040689 -0.002752 11 C -0.064643 -0.004853 -0.000000 -0.065589 0.003444 -0.061538 12 C 0.002887 -0.000215 -0.000000 -0.045151 0.230660 -0.001743 13 C -0.000266 -0.053393 0.000066 -0.052719 -0.011947 -0.000024 14 C 0.004097 0.000078 -0.000000 -0.001774 -0.000082 -0.004615 15 C 0.271029 -0.000005 0.000000 -0.000223 0.000405 0.435581 16 C -0.000032 0.241718 0.002947 0.002588 0.000584 -0.000001 17 C 0.000003 0.003000 0.003029 -0.005404 0.000597 0.000002 18 C -0.088863 0.000000 -0.000000 0.000247 -0.000003 0.421738 19 C -0.000001 -0.034640 -0.032255 -0.000065 -0.000017 0.000000 20 C -0.000000 -0.000022 -0.036730 0.000859 0.000004 0.000000 21 C 0.000001 0.000440 0.000000 -0.000162 0.373277 -0.000000 22 C 0.310424 0.000000 0.000000 -0.000010 -0.000001 -0.114636 23 C -0.000000 0.002378 0.256661 -0.000011 0.000026 0.000000 24 C 0.002599 0.000000 -0.000000 0.000006 -0.000000 -0.062087 25 C 0.000000 -0.000001 0.000000 0.000219 -0.113038 -0.000000 26 C 0.000259 0.000000 0.000000 -0.000000 0.000000 0.004412 27 C 0.000117 -0.000000 0.000000 -0.000018 0.000000 -0.007863 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 0.000659 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 -0.003919 0.010718 0.000000 0.003107 -0.000020 0.003238 33 H -0.003794 0.000184 0.000000 -0.000443 -0.035293 0.000798 34 H -0.000235 0.008127 0.000000 0.003510 -0.032491 0.000109 35 H 0.000154 -0.000002 -0.000000 0.005939 -0.000002 0.005651 36 H -0.000143 0.000012 0.000000 -0.000265 -0.000001 0.000236 37 H 0.000497 0.000000 0.000000 0.000153 0.000001 0.000068 38 H 0.000006 0.000002 0.000000 0.283344 -0.006209 -0.000023 39 H 0.000000 -0.000022 -0.000024 0.017549 0.000040 -0.000000 40 H 0.000000 -0.000651 -0.001481 0.000000 -0.000000 0.000000 41 H 0.000000 0.000001 -0.000877 0.000004 -0.000001 0.000000 42 H 0.000001 0.001505 -0.000000 0.000001 -0.041852 0.000000 43 H -0.030204 0.000000 -0.000000 -0.000000 0.000000 0.003630 44 H -0.000000 -0.000000 -0.000000 0.000003 0.004585 0.000000 45 H -0.000020 0.000000 0.000000 0.000000 -0.000000 -0.000011 46 H 0.000087 -0.000000 -0.000000 0.000075 -0.000000 0.014586 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 -0.000002 0.000000 -0.000000 -0.003181 -0.064643 0.002887 2 F -0.000005 0.000015 0.000000 -0.000371 -0.004853 -0.000215 3 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.011817 -0.000011 0.000000 0.209475 -0.065589 -0.045151 5 N 0.253868 -0.082385 0.000000 -0.040689 0.003444 0.230660 6 N 0.000001 0.000000 -0.000000 -0.002752 -0.061538 -0.001743 7 N 6.873697 -0.065502 0.000000 -0.000713 0.000041 -0.053424 8 N -0.065502 6.779513 0.000000 -0.000116 0.000000 0.005489 9 N 0.000000 0.000000 6.739791 -0.000000 0.000000 0.000000 10 C -0.000713 -0.000116 -0.000000 4.894877 0.344981 0.326773 11 C 0.000041 0.000000 0.000000 0.344981 5.113711 -0.052028 12 C -0.053424 0.005489 0.000000 0.326773 -0.052028 5.044898 13 C -0.000762 -0.000624 0.000000 0.297940 -0.064021 -0.070330 14 C -0.000001 0.000000 -0.000000 -0.047068 0.344971 0.005022 15 C -0.000015 -0.000000 0.000000 -0.042655 0.333229 -0.005772 16 C 0.000041 -0.000202 0.000000 -0.048986 0.000345 -0.003915 17 C 0.000450 -0.000133 -0.000000 -0.042408 -0.002791 0.003669 18 C 0.000000 -0.000000 -0.000000 0.000230 0.004420 -0.000124 19 C -0.000002 -0.000024 0.000000 0.005104 0.000051 -0.000129 20 C -0.000084 0.000026 0.000000 0.005292 -0.000072 -0.000071 21 C -0.105471 0.496853 0.000000 -0.002329 -0.000011 -0.034016 22 C 0.000000 0.000000 -0.000000 0.000095 0.002525 -0.000244 23 C 0.000005 -0.000004 0.000000 -0.000179 0.000001 0.000002 24 C 0.000000 0.000000 0.000009 -0.000000 -0.000071 0.000005 25 C 0.443865 0.448615 0.000000 0.000457 0.000008 0.008741 26 C 0.000000 0.000000 -0.000094 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000091 -0.000002 -0.000016 0.000000 28 C 0.000000 -0.000000 0.000329 -0.000000 -0.000000 -0.000000 29 C 0.000000 -0.000000 0.000335 0.000000 -0.000000 -0.000000 30 C 0.000000 -0.000000 -0.092582 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.880172 0.000000 0.000000 0.000000 32 H 0.000004 0.000000 -0.000000 -0.038170 0.391037 -0.004332 33 H -0.000076 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-0.616430 5 N -0.264545 6 N -0.483577 7 N -0.337888 8 N -0.517226 9 N -0.529304 10 C 0.293942 11 C -0.122998 12 C -0.108246 13 C -0.022109 14 C -0.378726 15 C 0.062096 16 C 0.382799 17 C -0.155377 18 C 0.290183 19 C -0.283746 20 C -0.218551 21 C 0.251466 22 C -0.408012 23 C 0.424229 24 C 0.067153 25 C 0.206717 26 C -0.163569 27 C -0.154897 28 C -0.138700 29 C -0.132935 30 C 0.057203 31 C 0.270238 32 H 0.142535 33 H 0.181753 34 H 0.168199 35 H 0.156083 36 H 0.132708 37 H 0.142901 38 H 0.358870 39 H 0.163354 40 H 0.196637 41 H 0.178459 42 H 0.204495 43 H 0.205723 44 H 0.182100 45 H 0.154678 46 H 0.170069 47 H 0.182467 48 H 0.181743 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.290523 2 F -0.333378 3 F -0.329109 4 O -0.257560 5 N -0.264545 6 N -0.483577 7 N -0.337888 8 N -0.517226 9 N -0.529304 10 C 0.293942 11 C 0.019537 12 C 0.241706 13 C -0.022109 14 C 0.052966 15 C 0.062096 16 C 0.382799 17 C 0.007977 18 C 0.290183 19 C -0.087109 20 C -0.040092 21 C 0.455961 22 C -0.202289 23 C 0.424229 24 C 0.067153 25 C 0.388817 26 C -0.008892 27 C 0.015172 28 C 0.043768 29 C 0.048808 30 C 0.057203 31 C 0.270238 Electronic spatial extent (au): = 17562.5254 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3906 Y= -2.8687 Z= 5.1012 Tot= 7.9568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -257.4621 YY= -188.2341 ZZ= -166.5291 XY= -0.0881 XZ= 27.4085 YZ= -4.7690 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3870 YY= 15.8410 ZZ= 37.5460 XY= -0.0881 XZ= 27.4085 YZ= -4.7690 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -667.8276 YYY= 24.3056 ZZZ= -37.6855 XYY= 10.1024 XXY= -107.7560 XXZ= 231.0342 XZZ= -28.0452 YZZ= 15.0237 YYZ= -38.2350 XYZ= 31.6884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26895.9066 YYYY= -2552.1519 ZZZZ= -2001.9101 XXXY= -56.4467 XXXZ= 1925.8060 YYYX= 535.2037 YYYZ= -35.2561 ZZZX= 114.6090 ZZZY= 57.0160 XXYY= -3832.1663 XXZZ= -3525.7645 YYZZ= -785.7183 XXYZ= 20.4512 YYXZ= 73.8131 ZZXY= 52.9153 N-N= 3.102204440331D+03 E-N=-1.040672481976D+04 KE= 1.783674471813D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM06L\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\13-Jun-2023\0\\# m06l/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=n-octanol)\\gaussian input\\0,1\S,0.7592863 527,-1.4598839985,2.5901928595\F,-3.5603532565,-1.0391431602,1.7225372 106\F,-6.9497409034,-0.992266802,-1.5151118073\O,-0.8083776343,0.39402 63446,-1.199174207\N,-2.2523533904,1.9970679073,0.8635034277\N,1.59977 55116,-1.0247369591,0.1969196421\N,-2.0283018046,2.789274861,-0.220291 635\N,-3.9334136687,3.4111434976,0.844835452\N,8.7914888099,0.59448059 64,-1.7327164973\C,-1.5231753069,-0.1472083296,-0.1085929727\C,-0.8428 492047,-1.5029689357,0.2485110371\C,-1.423928782,0.8295759393,1.085624 0277\C,-2.9861589014,-0.3873110882,-0.484682789\C,-0.7593747243,-2.411 9697154,-0.9729270309\C,0.5161320241,-1.311736354,0.8573062459\C,-3.93 91358154,-0.8202192203,0.4375985578\C,-3.4406228979,-0.1679576546,-1.7 869319811\C,2.6885606173,-0.8965824024,1.0315237399\C,-5.2722337904,-1 .0305584404,0.1264014668\C,-4.7678546005,-0.3666410715,-2.1531200332\C ,-3.3943395255,2.3735064104,1.4681027182\C,2.4157229599,-1.0960124156, 2.3660833446\C,-5.6621509713,-0.7959060266,-1.1842482575\C,3.996686948 2,-0.5765262241,0.4575131737\C,-3.065688712,3.6171656765,-0.1759887168 \C,5.1378026764,-0.4329393196,1.2635933201\C,4.1283950541,-0.40677308, -0.9299008535\C,6.3687710049,-0.1323381722,0.7084253965\C,5.3551107454 ,-0.1061162443,-1.4973219186\C,6.4885535439,0.0336594899,-0.6813726083 \C,7.7529279031,0.3418332886,-1.2583501601\H,-1.4826954588,-1.97154468 04,1.0049407003\H,-0.3833304509,1.1493210691,1.1918931318\H,-1.7486569 791,0.3704473049,2.0201954236\H,-0.117402513,-1.9663303823,-1.73413321 86\H,-1.7508266568,-2.5725464368,-1.404074678\H,-0.343855153,-3.383657 3991,-0.6972201361\H,-1.065016556,1.3310764174,-1.2676551875\H,-2.7191 470556,0.163034331,-2.526295408\H,-5.9761214216,-1.3621771094,0.879348 2553\H,-5.1089782013,-0.1941948064,-3.1671429344\H,-3.7766121236,1.873 2861411,2.3473674819\H,3.0895203432,-1.0594935346,3.2102456505\H,-3.18 76692388,4.401879995,-0.90939608\H,5.0649434,-0.5572829278,2.339559142 5\H,3.2488239352,-0.5151761579,-1.5549995886\H,7.2433657224,-0.0241106 18,1.340988243\H,5.4460961464,0.0223493971,-2.5707829499\\Version=ES64 L-G16RevA.03\HF=-1795.2882968\RMSD=4.793e-09\RMSF=2.138e-06\Dipole=-2. 120836,-1.1286406,2.0069616\Quadrupole=-39.6919438,11.7774016,27.91454 22,-0.0654875,20.3775746,-3.5456536\PG=C01 [X(C22H17F2N5O1S1)]\\@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 8 hours 25 minutes 56.4 seconds. Elapsed time: 0 days 2 hours 6 minutes 39.7 seconds. File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 13 18:36:58 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-79465.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7592863527,-1.4598839985,2.5901928595 F,0,-3.5603532565,-1.0391431602,1.7225372106 F,0,-6.9497409034,-0.992266802,-1.5151118073 O,0,-0.8083776343,0.3940263446,-1.199174207 N,0,-2.2523533904,1.9970679073,0.8635034277 N,0,1.5997755116,-1.0247369591,0.1969196421 N,0,-2.0283018046,2.789274861,-0.220291635 N,0,-3.9334136687,3.4111434976,0.844835452 N,0,8.7914888099,0.5944805964,-1.7327164973 C,0,-1.5231753069,-0.1472083296,-0.1085929727 C,0,-0.8428492047,-1.5029689357,0.2485110371 C,0,-1.423928782,0.8295759393,1.0856240277 C,0,-2.9861589014,-0.3873110882,-0.484682789 C,0,-0.7593747243,-2.4119697154,-0.9729270309 C,0,0.5161320241,-1.311736354,0.8573062459 C,0,-3.9391358154,-0.8202192203,0.4375985578 C,0,-3.4406228979,-0.1679576546,-1.7869319811 C,0,2.6885606173,-0.8965824024,1.0315237399 C,0,-5.2722337904,-1.0305584404,0.1264014668 C,0,-4.7678546005,-0.3666410715,-2.1531200332 C,0,-3.3943395255,2.3735064104,1.4681027182 C,0,2.4157229599,-1.0960124156,2.3660833446 C,0,-5.6621509713,-0.7959060266,-1.1842482575 C,0,3.9966869482,-0.5765262241,0.4575131737 C,0,-3.065688712,3.6171656765,-0.1759887168 C,0,5.1378026764,-0.4329393196,1.2635933201 C,0,4.1283950541,-0.40677308,-0.9299008535 C,0,6.3687710049,-0.1323381722,0.7084253965 C,0,5.3551107454,-0.1061162443,-1.4973219186 C,0,6.4885535439,0.0336594899,-0.6813726083 C,0,7.7529279031,0.3418332886,-1.2583501601 H,0,-1.4826954588,-1.9715446804,1.0049407003 H,0,-0.3833304509,1.1493210691,1.1918931318 H,0,-1.7486569791,0.3704473049,2.0201954236 H,0,-0.117402513,-1.9663303823,-1.7341332186 H,0,-1.7508266568,-2.5725464368,-1.404074678 H,0,-0.343855153,-3.3836573991,-0.6972201361 H,0,-1.065016556,1.3310764174,-1.2676551875 H,0,-2.7191470556,0.163034331,-2.526295408 H,0,-5.9761214216,-1.3621771094,0.8793482553 H,0,-5.1089782013,-0.1941948064,-3.1671429344 H,0,-3.7766121236,1.8732861411,2.3473674819 H,0,3.0895203432,-1.0594935346,3.2102456505 H,0,-3.1876692388,4.401879995,-0.90939608 H,0,5.0649434,-0.5572829278,2.3395591425 H,0,3.2488239352,-0.5151761579,-1.5549995886 H,0,7.2433657224,-0.024110618,1.340988243 H,0,5.4460961464,0.0223493971,-2.5707829499 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7561 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7107 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3574 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3438 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4118 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.974 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.361 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4487 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3459 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.3011 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3778 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.328 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.325 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3555 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1694 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5583 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.546 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5295 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5248 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5013 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.096 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0938 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0907 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3951 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) 1.3911 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0848 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3767 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4639 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3874 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0828 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3866 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0837 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0814 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0807 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4045 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.404 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.081 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3834 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0856 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3846 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0845 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4048 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0848 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4036 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0849 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4236 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.2468 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 106.842 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 119.8047 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.5481 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 129.9225 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 111.791 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 101.9881 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.2876 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 106.8282 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.7828 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.7635 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1597 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.7157 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.5193 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.0368 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 112.1652 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 105.9768 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.5604 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.2657 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.6405 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 110.7342 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.8656 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.4794 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.7125 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 112.1357 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 108.8472 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.6531 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 121.0558 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.2886 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.3416 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7258 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.4249 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.5759 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.4022 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.299 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.8376 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.9788 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.183 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.0289 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.1809 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.786 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.2417 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.8418 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.9156 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.6527 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.2705 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.0764 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.1989 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0637 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7373 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.3999 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.5961 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.004 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.6665 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.3992 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.9316 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4697 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.5681 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.9583 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.4993 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4161 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.0846 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.5554 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.8508 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.5938 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 115.4948 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.2028 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.3004 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9871 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.1734 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.8394 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9534 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.7789 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.2676 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.905 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.3353 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.7596 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.9231 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.3627 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.7142 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.6374 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1519 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.2107 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 180.0191 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.0316 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.4544 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -179.2712 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3733 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) -179.7165 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -164.8516 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -45.9587 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 75.7027 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 172.1147 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.9256 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -59.4282 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 60.0351 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 177.7787 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 109.7232 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -130.8136 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -13.07 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.3157 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.2443 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -171.3354 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 9.2246 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.3962 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.3159 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.0998 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) 179.8893 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.2736 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.2298 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 1.0564 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.5351 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4766 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) -179.9684 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -54.2569 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 70.0052 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -172.8006 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -172.251 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -47.9889 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 69.2053 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 65.8639 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -169.874 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -52.6798 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 73.4742 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -46.081 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -166.479 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -169.7434 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 70.7014 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -49.6966 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -48.3359 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -167.8911 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 71.7109 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -174.9581 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 4.4441 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 67.3472 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -113.2506 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -54.3228 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 125.0795 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.0347 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.1995 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.1418 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.1334 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 178.6323 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.69 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -179.4251 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.3406 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.6017 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 102.0509 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -77.642 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -133.4227 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 46.8845 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -14.1439 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 166.1633 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.0104 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.2472 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.4184 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1816 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.4027 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.9476 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.0359 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.6137 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.464 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.4072 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.2142 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.6571 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.0651 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9335 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.7076 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.291 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.2436 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) 179.5164 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.5291 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.2564 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) 179.9046 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) -0.1159 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) -0.3322 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) 179.6473 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) 179.9743 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) -0.1013 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.1554 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.769 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.8923 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0315 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1091 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.9672 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) 179.8994 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) -0.1083 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) -0.0804 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) 179.9119 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) -179.8826 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) 0.1306 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) 0.0975 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.8892 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) 0.0062 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9812 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) -179.9862 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) 0.0263 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) -0.0402 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) 179.9569 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9463 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0565 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) 0.0526 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9421 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) -179.9599 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) 0.0455 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) -0.0357 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9589 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9671 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0382 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 0.759286 -1.459884 2.590193 2 9 0 -3.560353 -1.039143 1.722537 3 9 0 -6.949741 -0.992267 -1.515112 4 8 0 -0.808378 0.394026 -1.199174 5 7 0 -2.252353 1.997068 0.863503 6 7 0 1.599776 -1.024737 0.196920 7 7 0 -2.028302 2.789275 -0.220292 8 7 0 -3.933414 3.411143 0.844835 9 7 0 8.791489 0.594481 -1.732716 10 6 0 -1.523175 -0.147208 -0.108593 11 6 0 -0.842849 -1.502969 0.248511 12 6 0 -1.423929 0.829576 1.085624 13 6 0 -2.986159 -0.387311 -0.484683 14 6 0 -0.759375 -2.411970 -0.972927 15 6 0 0.516132 -1.311736 0.857306 16 6 0 -3.939136 -0.820219 0.437599 17 6 0 -3.440623 -0.167958 -1.786932 18 6 0 2.688561 -0.896582 1.031524 19 6 0 -5.272234 -1.030558 0.126401 20 6 0 -4.767855 -0.366641 -2.153120 21 6 0 -3.394340 2.373506 1.468103 22 6 0 2.415723 -1.096012 2.366083 23 6 0 -5.662151 -0.795906 -1.184248 24 6 0 3.996687 -0.576526 0.457513 25 6 0 -3.065689 3.617166 -0.175989 26 6 0 5.137803 -0.432939 1.263593 27 6 0 4.128395 -0.406773 -0.929901 28 6 0 6.368771 -0.132338 0.708425 29 6 0 5.355111 -0.106116 -1.497322 30 6 0 6.488554 0.033659 -0.681373 31 6 0 7.752928 0.341833 -1.258350 32 1 0 -1.482695 -1.971545 1.004941 33 1 0 -0.383330 1.149321 1.191893 34 1 0 -1.748657 0.370447 2.020195 35 1 0 -0.117403 -1.966330 -1.734133 36 1 0 -1.750827 -2.572546 -1.404075 37 1 0 -0.343855 -3.383657 -0.697220 38 1 0 -1.065017 1.331076 -1.267655 39 1 0 -2.719147 0.163034 -2.526295 40 1 0 -5.976121 -1.362177 0.879348 41 1 0 -5.108978 -0.194195 -3.167143 42 1 0 -3.776612 1.873286 2.347367 43 1 0 3.089520 -1.059494 3.210246 44 1 0 -3.187669 4.401880 -0.909396 45 1 0 5.064943 -0.557283 2.339559 46 1 0 3.248824 -0.515176 -1.555000 47 1 0 7.243366 -0.024111 1.340988 48 1 0 5.446096 0.022349 -2.570783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425962 0.000000 3 F 8.746502 4.687485 0.000000 4 O 4.500429 4.261894 6.303806 0.000000 5 N 4.899178 3.415755 6.054699 2.984870 0.000000 6 N 2.573622 5.380952 8.719308 3.124287 4.941107 7 N 5.807308 4.558349 6.340125 2.860706 1.361030 8 N 6.985314 4.551328 5.835889 4.800711 2.196798 9 N 9.350093 12.929637 15.822498 9.616771 11.431276 10 C 3.770437 2.880743 5.669218 1.411821 2.464669 11 C 2.837634 3.126134 6.376936 2.386540 3.822980 12 C 3.503110 2.908965 6.373189 2.406015 1.448676 13 C 4.963228 2.372004 4.139775 2.421511 2.835726 14 C 3.988561 4.122579 6.374179 2.815529 5.004106 15 C 1.756123 4.176202 7.840261 2.982124 4.314248 16 C 5.207495 1.357377 3.592551 3.735648 3.311153 17 C 6.202220 3.617965 3.614869 2.754996 3.622724 18 C 2.543395 6.288620 9.969522 4.343991 5.728357 19 C 6.529458 2.340568 2.347352 4.869559 4.339299 20 C 7.365018 4.114734 2.357772 4.143197 4.584199 21 C 5.762515 3.426146 5.733139 4.209502 1.345875 22 C 1.710675 6.010896 10.138360 5.032505 5.797916 23 C 7.478110 3.595291 1.343844 4.997527 4.860114 24 C 3.976104 7.676142 11.130515 5.174479 6.770430 25 C 6.932433 5.052752 6.174624 4.065832 2.089683 26 C 4.688911 8.731325 12.415424 6.488926 7.789699 27 C 4.985077 8.157951 11.109022 5.008544 7.050440 28 C 6.063806 10.021887 13.530202 7.444962 8.881565 29 C 6.297783 9.524890 12.336732 6.190931 8.238349 30 C 6.764489 10.387984 13.503163 7.324151 9.090933 31 C 8.183428 11.780625 14.765305 8.561669 10.360874 32 H 2.793081 2.387672 6.099036 3.302840 4.045030 33 H 3.173132 3.894154 7.418357 2.543293 2.078404 34 H 3.156705 2.314690 6.434801 3.353956 2.058529 35 H 4.441269 4.966101 6.904898 2.516925 5.197524 36 H 4.846943 3.924464 5.434917 3.119415 5.125896 37 H 3.965465 4.658093 7.072865 3.839093 5.918651 38 H 5.099072 4.559155 6.331598 0.973969 2.528863 39 H 6.396234 4.495046 4.500571 2.337872 3.882308 40 H 6.949982 2.579003 2.611170 5.840384 5.015100 41 H 8.317777 5.198187 2.598948 4.765928 5.404447 42 H 5.634125 2.986541 5.761847 4.855572 2.130854 43 H 2.444334 6.814287 11.095958 6.062121 6.586758 44 H 7.885801 6.055634 6.604309 4.669892 3.130672 45 H 4.406380 8.660753 12.625385 6.922682 7.889631 46 H 4.926753 7.575070 10.209796 4.173026 6.513331 47 H 6.757606 10.858002 14.509959 8.453274 9.720177 48 H 7.127333 10.033718 12.482014 6.413883 8.657942 6 7 8 9 10 6 N 0.000000 7 N 5.280502 0.000000 8 N 7.121307 2.269508 0.000000 9 N 7.620112 11.143268 13.285349 0.000000 10 C 3.258254 2.981705 4.402288 10.468055 0.000000 11 C 2.489535 4.477547 5.835726 10.057088 1.558350 12 C 3.656646 2.431276 3.608322 10.599673 1.545999 13 C 4.679924 3.328377 4.134388 11.884212 1.529514 14 C 2.976331 5.406439 6.876586 10.041664 2.541576 15 C 1.301062 4.945064 6.488775 8.878255 2.539264 16 C 5.547909 4.136732 4.250918 12.991553 2.566736 17 C 5.484100 3.632387 4.469788 12.255970 2.548305 18 C 1.377839 6.115666 7.902019 6.863674 4.427205 19 C 6.872374 5.023387 4.694391 14.278843 3.858882 20 C 6.819273 4.604431 4.894455 13.599864 3.841378 21 C 6.172937 2.211244 1.325049 12.724173 3.513008 22 C 2.318647 6.444699 7.933485 7.765843 4.747544 23 C 7.395645 5.194959 4.980460 14.530716 4.325386 24 C 2.452343 6.934589 8.884707 5.399860 5.565399 25 C 6.591880 1.327983 1.355534 12.335019 4.068710 26 C 3.742413 7.996101 9.860999 4.835585 6.806847 27 C 2.836463 6.973033 9.094995 4.836472 5.716832 28 C 4.878661 8.939193 10.895406 3.515253 7.934139 29 C 4.221002 8.032987 10.204582 3.514960 7.017199 30 C 5.078558 8.963417 11.061379 2.592943 8.034214 31 C 6.468895 10.136074 12.264364 1.169386 9.359871 32 H 3.324300 4.946138 5.916501 10.937921 2.137709 33 H 3.106318 2.718390 4.223669 9.645647 2.161365 34 H 4.059911 3.308884 3.924343 11.190586 2.202396 35 H 2.750321 5.344065 7.080272 9.269633 2.815632 36 H 4.023112 5.497951 6.754689 11.012651 2.759051 37 H 3.184602 6.416379 7.837869 10.017602 3.494550 38 H 3.846551 2.037457 4.125166 9.894926 1.933562 39 H 5.242117 3.562592 4.836236 11.546023 2.715121 40 H 7.614052 5.833442 5.192151 15.123945 4.720265 41 H 7.550768 5.203421 5.520542 13.996520 4.713270 42 H 6.475223 3.238595 2.155735 13.275526 3.897707 43 H 3.361649 7.264551 8.654673 7.725345 5.755338 44 H 7.320637 2.102259 2.148260 12.596602 4.909789 45 H 4.100830 8.250237 9.947514 5.638894 7.040236 46 H 2.459316 6.367802 8.529931 5.655445 4.999947 47 H 5.844678 9.814100 11.703313 3.496713 8.886432 48 H 4.852911 8.309471 10.541612 3.495904 7.393367 11 12 13 14 15 11 C 0.000000 12 C 2.545423 0.000000 13 C 2.525083 2.527299 0.000000 14 C 1.524848 3.897035 3.048966 0.000000 15 C 1.501343 2.898479 3.862841 2.487405 0.000000 16 C 3.176302 3.077016 1.395055 3.825458 4.501906 17 C 3.560016 3.648795 1.396605 3.589887 4.894500 18 C 3.667652 4.460394 5.895819 4.266436 2.218592 19 C 4.456179 4.380600 2.452209 4.845897 5.841101 20 C 4.739698 4.806479 2.441014 4.652326 6.154379 21 C 4.798392 2.532297 3.406185 5.983515 5.407945 22 C 3.907431 4.482231 6.148939 4.791866 2.435445 23 C 5.077244 5.075139 2.795939 5.166579 6.527266 24 C 4.931844 5.635133 7.048665 5.294821 3.579753 25 C 5.597946 3.472420 4.017145 6.504204 6.179904 26 C 6.159834 6.684455 8.310072 6.610241 4.721990 27 C 5.225282 6.034832 7.128497 5.283272 4.130558 28 C 7.355108 7.860899 9.434152 7.670341 5.972146 29 C 6.588918 7.314541 8.407216 6.555828 5.514844 30 C 7.548204 8.146357 9.486099 7.654970 6.312483 31 C 8.919715 9.484029 10.791580 8.951212 7.718906 32 H 1.095971 2.802899 2.643705 2.151541 2.110084 33 H 2.852327 1.093789 3.456423 4.184573 2.641550 34 H 2.732955 1.090720 2.894827 4.204677 3.051446 35 H 2.161447 4.180327 3.504881 1.090943 2.746892 36 H 2.167823 4.228463 2.673309 1.093001 3.441306 37 H 2.163421 4.700684 4.000629 1.092176 2.729283 38 H 3.221790 2.432744 2.693824 3.767051 3.741651 39 H 3.741071 3.894590 2.131281 3.589472 4.908232 40 H 5.173805 5.056559 3.427947 5.634486 6.492487 41 H 5.619559 5.719591 3.426259 5.352771 7.006208 42 H 4.940775 2.866434 3.708858 6.204151 5.549081 43 H 4.942881 5.334213 7.142703 5.843126 3.496037 44 H 6.458031 4.455585 4.812207 7.233892 7.034543 45 H 6.337887 6.752866 8.533785 6.952346 4.843342 46 H 4.579320 5.533161 6.327475 4.472392 3.731130 47 H 8.292611 8.712978 10.397508 8.666022 6.866411 48 H 7.058743 7.824204 8.696123 6.854701 6.151108 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.654693 6.785387 0.000000 19 C 1.385004 2.785628 8.013204 0.000000 20 C 2.757595 1.391083 8.125326 2.427221 0.000000 21 C 3.399798 4.129943 6.919953 4.112701 4.744281 22 C 6.646755 7.239172 1.376685 8.007817 8.518155 23 C 2.366381 2.385945 8.640264 1.387408 1.386632 24 C 7.939589 7.779334 1.463939 9.285939 9.147494 25 C 4.563966 4.130723 7.412381 5.153797 4.762051 26 C 9.122668 9.108529 2.503519 10.489004 10.478567 27 C 8.193049 7.621126 2.481980 9.480333 8.980041 28 C 10.334383 10.121872 3.772587 11.690105 11.500773 29 C 9.520340 8.800718 3.759041 10.790344 10.147530 30 C 10.522258 9.992570 4.270751 11.836434 11.359270 31 C 11.871435 11.217614 5.694296 13.170263 12.572690 32 H 2.771557 3.857585 4.307624 4.002235 4.831287 33 H 4.134223 4.467176 3.694314 5.457886 5.719380 34 H 2.953049 4.200815 4.719294 4.238498 5.203404 35 H 4.542646 3.778985 4.082481 5.559635 4.935713 36 H 3.354267 2.963788 5.333775 4.137680 3.811764 37 H 4.559065 4.595451 4.285982 5.523074 5.549216 38 H 3.974484 2.856616 4.933359 5.022090 4.168609 39 H 3.352585 1.084777 6.559281 3.870364 2.148725 40 H 2.153641 3.868328 8.678517 1.082755 3.412750 41 H 3.841172 2.165428 8.883905 3.401998 1.083672 42 H 3.305844 4.622986 7.155563 3.949922 5.123888 43 H 7.559552 8.270997 2.221292 8.912343 9.538557 44 H 5.445128 4.660201 8.146837 5.910133 5.175194 45 H 9.206521 9.461721 2.733729 10.582027 10.812235 46 H 7.465271 6.702466 2.673849 8.700641 8.040332 47 H 11.247144 11.133382 4.647927 12.614610 12.513814 48 H 9.891555 8.923251 4.628720 11.102523 10.229885 21 22 23 24 25 21 C 0.000000 22 C 6.826475 0.000000 23 C 4.714139 8.828758 0.000000 24 C 8.021923 2.532183 9.799829 0.000000 25 C 2.087519 7.663032 5.218564 8.238054 0.000000 26 C 8.984176 3.010792 11.079832 1.404467 9.261372 27 C 8.370897 3.777805 9.801577 1.403952 8.277397 28 C 10.108150 4.393528 12.196951 2.426323 10.190682 29 C 9.565310 4.954371 11.043273 2.426516 9.301538 30 C 10.381074 5.210671 12.189368 2.806918 10.216676 31 C 11.654304 6.609817 13.463442 4.230475 11.355253 32 H 4.769525 4.221011 4.862358 5.680615 5.927406 33 H 3.262069 3.775572 6.107037 4.764705 3.893123 34 H 2.650533 4.428567 5.190787 6.028906 4.135091 35 H 6.310849 4.897546 5.693549 4.864216 6.503509 36 H 5.950964 5.809852 4.301538 6.362666 6.445897 37 H 6.865786 4.715127 5.934469 5.296574 7.529381 38 H 3.741227 5.586624 5.066030 5.677675 3.228100 39 H 4.614898 7.203295 3.373711 7.385966 4.192261 40 H 4.579035 8.526680 2.162792 10.012597 5.863293 41 H 5.569432 9.383549 2.144744 9.808030 5.258184 42 H 1.081415 6.867467 4.811668 8.366439 3.148627 43 H 7.540623 1.080716 9.796571 2.938323 8.439450 44 H 3.132014 8.506091 5.763296 8.846917 1.080991 45 H 8.994911 2.703572 11.293570 2.164172 9.479514 46 H 7.849539 4.050471 8.923101 2.147853 7.671440 47 H 10.905297 5.050339 13.172883 3.409782 11.037967 48 H 9.999692 5.899707 11.224312 3.410281 9.545063 26 27 28 29 30 26 C 0.000000 27 C 2.414747 0.000000 28 C 1.383422 2.789034 0.000000 29 C 2.788672 1.384627 2.427656 0.000000 30 C 2.413532 2.413731 1.404792 1.403568 0.000000 31 C 3.714748 3.715579 2.451313 2.450978 1.423558 32 H 6.801853 6.138115 8.069456 7.516431 8.390787 33 H 5.743831 5.222940 6.889649 6.460473 7.209481 34 H 6.974325 6.621698 8.238093 7.941257 8.675456 35 H 6.241381 4.594106 7.169384 5.784884 6.981899 36 H 7.690747 6.283364 8.737571 7.522388 8.671908 37 H 6.526875 5.377453 7.589879 6.622737 7.639379 38 H 6.927766 5.486868 7.829922 6.583032 7.686575 39 H 8.743575 7.054218 9.650954 8.144008 9.391604 40 H 11.159321 10.309580 12.407179 11.645732 12.639317 41 H 11.166241 9.506814 12.114561 10.596849 11.863124 42 H 9.271463 8.855975 10.470791 10.103862 10.859610 43 H 2.894389 4.318115 4.227553 5.310652 5.281392 44 H 9.869693 8.754905 10.700562 9.677126 10.618975 45 H 1.085575 3.404283 2.130995 3.874197 3.391446 46 H 3.394034 1.084502 3.873465 2.146416 3.400043 47 H 2.146282 3.873811 1.084788 3.410020 2.159403 48 H 3.873600 2.147784 3.410053 1.084943 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.786263 0.000000 33 H 8.535481 3.314115 0.000000 34 H 10.051358 2.566399 1.776751 0.000000 35 H 8.215600 3.060487 4.282480 4.713439 0.000000 36 H 9.941639 2.497289 4.739345 4.515179 1.773277 37 H 8.930400 2.487644 4.911029 4.842635 1.770674 38 H 8.873265 4.030689 2.558732 3.492869 3.462436 39 H 10.550071 4.307536 4.500414 4.653542 3.454098 40 H 13.998579 4.536296 6.138780 4.709031 6.443592 41 H 13.013817 5.806478 6.567951 6.206372 5.487241 42 H 12.176898 4.674065 3.656994 2.545225 6.692617 43 H 6.609042 5.157554 4.584027 5.183523 5.962683 44 H 11.674862 6.869655 4.781095 5.187072 7.117642 45 H 4.580243 6.830294 5.823515 6.883882 6.740704 46 H 4.594499 5.573292 4.848558 6.208153 3.670071 47 H 2.673972 8.947043 7.717880 9.026266 8.210329 48 H 2.673205 8.047954 7.029225 8.541822 5.967189 36 37 38 39 40 36 H 0.000000 37 H 1.771190 0.000000 38 H 3.965756 4.803560 0.000000 39 H 3.111338 4.643980 2.384249 0.000000 40 H 4.952992 6.188245 5.998516 4.953036 0.000000 41 H 4.476846 6.243364 4.721031 2.499918 4.300025 42 H 6.159753 6.977735 4.551388 5.272171 4.178653 43 H 6.856401 5.697201 6.559466 8.254883 9.365392 44 H 7.138056 8.291374 3.750178 4.560887 6.648265 45 H 8.033107 6.816562 7.358961 9.208011 11.166252 46 H 5.408517 4.676678 4.701110 6.084411 9.578261 47 H 9.742966 8.544400 8.813102 10.688431 13.295051 48 H 7.738888 6.973855 6.767976 8.166576 12.011968 41 42 43 44 45 41 H 0.000000 42 H 6.038170 0.000000 43 H 10.422821 7.515952 0.000000 44 H 5.469255 4.164991 9.284458 0.000000 45 H 11.574294 9.169560 2.216440 10.161428 0.000000 46 H 8.517916 8.383912 4.798877 8.125435 4.297400 47 H 13.150383 11.227325 4.671250 11.552494 2.454983 48 H 10.574126 10.614731 6.335939 9.822545 4.959104 46 47 48 46 H 0.000000 47 H 4.958251 0.000000 48 H 2.479668 4.305147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935937 0.0606039 0.0594383 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2044403310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-79465.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3602 774. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1461 487. Error on total polarization charges = 0.00934 SCF Done: E(RM06L) = -1795.28829683 A.U. after 2 cycles NFock= 2 Conv=0.86D-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 0.13635785D+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= 9.8629, EpsInf= 2.0435) 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= 9.8629, EpsInf= 2.0435) 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= 7.73D+02 1.56D+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= 1.88D+02 3.05D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 2.31D+00 1.85D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 1.77D-02 9.80D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 4.50D-05 4.18D-04. 117 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 4.53D-08 1.77D-05. 29 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 3.95D-11 4.67D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 3.30D-14 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 869 with 147 vectors. Isotropic polarizability for W= 0.000000 374.53 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 -- -88.58459 -24.54761 -24.53788 -18.99391 -14.29220 Alpha occ. eigenvalues -- -14.23025 -14.20094 -14.19552 -14.19514 -10.16529 Alpha occ. eigenvalues -- -10.16203 -10.15321 -10.13856 -10.13810 -10.12335 Alpha occ. eigenvalues -- -10.12066 -10.11482 -10.11260 -10.11153 -10.10409 Alpha occ. eigenvalues -- -10.09958 -10.09729 -10.09240 -10.09148 -10.08677 Alpha occ. eigenvalues -- -10.08537 -10.08482 -10.08337 -10.08090 -10.07805 Alpha occ. eigenvalues -- -10.05972 -7.93866 -5.85003 -5.84599 -5.84213 Alpha occ. eigenvalues -- -1.21859 -1.21216 -1.05732 -1.01376 -0.94193 Alpha occ. eigenvalues -- -0.88535 -0.87141 -0.84618 -0.84315 -0.82194 Alpha occ. eigenvalues -- -0.79494 -0.77693 -0.76758 -0.74141 -0.73395 Alpha occ. eigenvalues -- -0.73333 -0.71254 -0.69706 -0.64191 -0.62788 Alpha occ. eigenvalues -- -0.60705 -0.60424 -0.60083 -0.59370 -0.57626 Alpha occ. eigenvalues -- -0.56650 -0.55554 -0.53114 -0.52623 -0.51191 Alpha occ. eigenvalues -- -0.51063 -0.50510 -0.48557 -0.48309 -0.46632 Alpha occ. eigenvalues -- -0.46319 -0.44855 -0.44349 -0.43953 -0.43257 Alpha occ. eigenvalues -- -0.42653 -0.42314 -0.41858 -0.41184 -0.40918 Alpha occ. eigenvalues -- -0.40440 -0.40190 -0.40000 -0.39636 -0.39128 Alpha occ. eigenvalues -- -0.38173 -0.37499 -0.37269 -0.36190 -0.35672 Alpha occ. eigenvalues -- -0.34657 -0.34314 -0.33961 -0.33436 -0.33256 Alpha occ. eigenvalues -- -0.33089 -0.32849 -0.32745 -0.32598 -0.31844 Alpha occ. eigenvalues -- -0.30647 -0.30000 -0.28190 -0.27924 -0.26358 Alpha occ. eigenvalues -- -0.26149 -0.26063 -0.25453 -0.25223 -0.24696 Alpha occ. eigenvalues -- -0.24343 -0.22964 -0.21226 Alpha virt. eigenvalues -- -0.08886 -0.05789 -0.04292 -0.04153 -0.03493 Alpha virt. eigenvalues -- -0.03126 -0.01108 0.00268 0.00583 0.01024 Alpha virt. eigenvalues -- 0.05804 0.06692 0.07644 0.08008 0.08966 Alpha virt. eigenvalues -- 0.10236 0.10731 0.10782 0.11442 0.11745 Alpha virt. eigenvalues -- 0.12602 0.12739 0.13470 0.13701 0.14528 Alpha virt. eigenvalues -- 0.14783 0.15044 0.15270 0.15579 0.16510 Alpha virt. eigenvalues -- 0.16985 0.17415 0.18030 0.18658 0.19265 Alpha virt. eigenvalues -- 0.19693 0.20003 0.20250 0.20981 0.21988 Alpha virt. eigenvalues -- 0.22786 0.23157 0.23895 0.24713 0.25286 Alpha virt. eigenvalues -- 0.27266 0.28513 0.28749 0.29415 0.30558 Alpha virt. eigenvalues -- 0.31579 0.31829 0.32297 0.33766 0.34825 Alpha virt. eigenvalues -- 0.36278 0.37159 0.37623 0.38362 0.39123 Alpha virt. eigenvalues -- 0.40500 0.41719 0.42896 0.43911 0.46654 Alpha virt. eigenvalues -- 0.47393 0.48562 0.49198 0.49733 0.50255 Alpha virt. eigenvalues -- 0.50442 0.50843 0.51069 0.51982 0.52628 Alpha virt. eigenvalues -- 0.52834 0.53454 0.54124 0.54379 0.55069 Alpha virt. eigenvalues -- 0.55264 0.55934 0.56654 0.57150 0.57201 Alpha virt. eigenvalues -- 0.57226 0.57656 0.57948 0.58463 0.58975 Alpha virt. eigenvalues -- 0.59477 0.59805 0.60593 0.60652 0.61675 Alpha virt. eigenvalues -- 0.62189 0.62949 0.63251 0.63879 0.64245 Alpha virt. eigenvalues -- 0.64272 0.64498 0.64800 0.65517 0.66272 Alpha virt. eigenvalues -- 0.67385 0.68557 0.69754 0.70475 0.71488 Alpha virt. eigenvalues -- 0.71552 0.71920 0.72717 0.73243 0.73622 Alpha virt. eigenvalues -- 0.75029 0.75626 0.76345 0.76731 0.76890 Alpha virt. eigenvalues -- 0.76983 0.77423 0.78688 0.78891 0.79402 Alpha virt. eigenvalues -- 0.80255 0.80504 0.80715 0.81056 0.81331 Alpha virt. eigenvalues -- 0.82039 0.82239 0.83133 0.83826 0.84481 Alpha virt. eigenvalues -- 0.84665 0.85117 0.85780 0.86081 0.86389 Alpha virt. eigenvalues -- 0.86675 0.87505 0.87951 0.88484 0.89006 Alpha virt. eigenvalues -- 0.90211 0.91768 0.91880 0.92909 0.93503 Alpha virt. eigenvalues -- 0.93795 0.95449 0.95599 0.95808 0.97565 Alpha virt. eigenvalues -- 0.97997 0.99332 0.99937 1.00624 1.01504 Alpha virt. eigenvalues -- 1.02570 1.03156 1.04669 1.06129 1.08085 Alpha virt. eigenvalues -- 1.08590 1.10378 1.10772 1.11923 1.12743 Alpha virt. eigenvalues -- 1.13987 1.14802 1.15600 1.16342 1.16887 Alpha virt. eigenvalues -- 1.17588 1.18283 1.19239 1.19980 1.20656 Alpha virt. eigenvalues -- 1.21077 1.22280 1.22970 1.23695 1.25267 Alpha virt. eigenvalues -- 1.26441 1.26900 1.28197 1.28863 1.30243 Alpha virt. eigenvalues -- 1.30548 1.31041 1.31413 1.32613 1.33117 Alpha virt. eigenvalues -- 1.33323 1.33936 1.34518 1.35258 1.35699 Alpha virt. eigenvalues -- 1.36179 1.36640 1.37226 1.38613 1.39751 Alpha virt. eigenvalues -- 1.40725 1.41279 1.41652 1.43107 1.44228 Alpha virt. eigenvalues -- 1.44843 1.46057 1.47511 1.48096 1.48558 Alpha virt. eigenvalues -- 1.49776 1.51089 1.52004 1.52973 1.54108 Alpha virt. eigenvalues -- 1.57357 1.57988 1.59332 1.60218 1.61748 Alpha virt. eigenvalues -- 1.62935 1.63783 1.65070 1.67736 1.69226 Alpha virt. eigenvalues -- 1.70631 1.72047 1.72763 1.73347 1.74332 Alpha virt. eigenvalues -- 1.74623 1.75054 1.75593 1.76858 1.78289 Alpha virt. eigenvalues -- 1.78584 1.78727 1.79054 1.79739 1.80848 Alpha virt. eigenvalues -- 1.80963 1.81376 1.83006 1.83981 1.84420 Alpha virt. eigenvalues -- 1.85442 1.85964 1.86307 1.87449 1.88417 Alpha virt. eigenvalues -- 1.89591 1.90071 1.90627 1.91250 1.91835 Alpha virt. eigenvalues -- 1.91911 1.92146 1.92710 1.93177 1.94725 Alpha virt. eigenvalues -- 1.95113 1.96360 1.96902 1.97099 1.97846 Alpha virt. eigenvalues -- 1.98919 1.99615 2.01566 2.02354 2.03230 Alpha virt. eigenvalues -- 2.04185 2.04341 2.04986 2.05208 2.06589 Alpha virt. eigenvalues -- 2.07859 2.08134 2.08845 2.09543 2.10407 Alpha virt. eigenvalues -- 2.11151 2.11422 2.13295 2.13870 2.14546 Alpha virt. eigenvalues -- 2.17754 2.18818 2.20415 2.21162 2.22403 Alpha virt. eigenvalues -- 2.23754 2.24207 2.24536 2.25899 2.26293 Alpha virt. eigenvalues -- 2.26689 2.27173 2.27926 2.28943 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-0.000000 0.000000 4 O -0.000000 0.003107 -0.000443 0.003510 0.005939 -0.000265 5 N -0.000000 -0.000020 -0.035293 -0.032491 -0.000002 -0.000001 6 N -0.000000 0.003238 0.000798 0.000109 0.005651 0.000236 7 N -0.000000 0.000004 -0.000076 0.003818 0.000001 0.000000 8 N -0.000000 0.000000 -0.000200 0.000210 0.000000 -0.000000 9 N 0.880171 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 -0.038170 -0.039213 -0.029363 -0.007281 -0.006791 11 C 0.000000 0.391037 -0.006493 -0.002336 -0.033144 -0.033264 12 C 0.000000 -0.004332 0.381548 0.375081 0.000180 0.000042 13 C 0.000000 -0.008133 0.005740 -0.002374 -0.000202 0.007523 14 C -0.000000 -0.033458 -0.000172 -0.000071 0.394445 0.384429 15 C -0.000000 -0.038980 0.002339 0.000563 -0.008698 0.005607 16 C 0.000000 -0.000438 0.000083 0.000513 -0.000013 0.000413 17 C -0.000000 0.000327 -0.000060 -0.000385 0.000370 0.000460 18 C -0.000007 -0.000117 0.000706 -0.000001 0.000001 -0.000001 19 C 0.000000 0.000059 0.000003 0.000239 0.000001 -0.000107 20 C -0.000000 0.000019 0.000002 0.000001 0.000000 -0.000048 21 C -0.000000 -0.000005 0.002187 -0.003299 0.000000 0.000000 22 C -0.000000 0.000117 -0.000022 -0.000050 0.000024 0.000001 23 C 0.000000 -0.000016 -0.000000 -0.000004 -0.000000 -0.000006 24 C 0.000648 0.000003 -0.000009 0.000000 -0.000019 -0.000000 25 C 0.000000 0.000000 -0.000000 -0.000273 -0.000000 -0.000000 26 C 0.004582 -0.000000 -0.000001 0.000000 -0.000000 0.000000 27 C 0.004170 0.000000 -0.000002 0.000000 -0.000016 0.000000 28 C -0.039439 0.000000 -0.000000 0.000000 -0.000000 0.000000 29 C -0.039827 0.000000 -0.000000 -0.000000 0.000001 0.000000 30 C 0.268808 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 C 4.658069 -0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H -0.000000 0.578212 0.000326 0.001569 0.004461 -0.003431 33 H 0.000000 0.000326 0.532575 -0.022538 0.000016 -0.000000 34 H 0.000000 0.001569 -0.022538 0.530784 -0.000003 0.000001 35 H -0.000000 0.004461 0.000016 -0.000003 0.536978 -0.027528 36 H -0.000000 -0.003431 -0.000000 0.000001 -0.027528 0.567089 37 H 0.000000 -0.004509 0.000001 -0.000008 -0.027440 -0.026832 38 H 0.000000 -0.000185 0.000159 0.000127 -0.000156 -0.000041 39 H -0.000000 -0.000016 -0.000017 -0.000031 0.000034 -0.000056 40 H 0.000000 0.000004 -0.000000 -0.000002 -0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000003 42 H -0.000000 -0.000006 -0.000076 0.000606 0.000000 -0.000000 43 H 0.000000 -0.000003 -0.000006 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000004 0.000005 -0.000000 0.000000 45 H -0.000173 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 46 H -0.000153 0.000000 0.000002 -0.000000 0.000166 -0.000000 47 H -0.003446 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.003644 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.000497 0.000006 0.000000 0.000000 0.000000 0.000001 2 F 0.000000 0.000002 -0.000022 -0.000651 0.000001 0.001505 3 F 0.000000 0.000000 -0.000024 -0.001481 -0.000877 -0.000000 4 O 0.000153 0.283344 0.017549 0.000000 0.000004 0.000001 5 N 0.000001 -0.006209 0.000040 -0.000000 -0.000001 -0.041852 6 N 0.000068 -0.000023 -0.000000 0.000000 0.000000 0.000000 7 N 0.000000 0.043182 -0.000036 0.000000 -0.000001 0.002590 8 N 0.000000 0.000236 -0.000001 -0.000000 0.000000 -0.025990 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004511 -0.021747 -0.009434 -0.000078 -0.000089 -0.000063 11 C -0.031416 0.006594 -0.000011 0.000002 0.000001 0.000008 12 C -0.000055 -0.007477 0.000497 0.000000 0.000001 0.001905 13 C -0.000023 -0.001343 -0.038182 0.003188 0.002309 -0.000042 14 C 0.389879 -0.000066 0.000260 0.000000 -0.000001 -0.000000 15 C -0.003052 -0.000084 -0.000023 -0.000000 -0.000000 0.000000 16 C 0.000025 0.000037 0.003576 -0.027051 0.000509 -0.000622 17 C 0.000020 0.000273 0.371281 0.000093 -0.026029 0.000000 18 C -0.000055 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000224 0.363849 0.004068 -0.000052 20 C 0.000002 -0.000059 -0.024945 0.003958 0.373080 0.000007 21 C 0.000000 0.000852 -0.000004 -0.000001 -0.000000 0.391269 22 C -0.000033 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.001966 -0.025383 -0.033147 0.000003 24 C -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000263 0.000024 -0.000000 0.000001 0.005817 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 -0.004509 -0.000185 -0.000016 0.000004 0.000000 -0.000006 33 H 0.000001 0.000159 -0.000017 -0.000000 -0.000000 -0.000076 34 H -0.000008 0.000127 -0.000031 -0.000002 -0.000000 0.000606 35 H -0.027440 -0.000156 0.000034 -0.000000 -0.000000 0.000000 36 H -0.026832 -0.000041 -0.000056 -0.000001 -0.000003 -0.000000 37 H 0.555359 0.000003 0.000006 0.000000 0.000000 0.000000 38 H 0.000003 0.344993 -0.001007 0.000000 0.000002 -0.000016 39 H 0.000006 -0.001007 0.518795 0.000013 -0.003807 0.000000 40 H 0.000000 0.000000 0.000013 0.487007 -0.000118 0.000015 41 H 0.000000 0.000002 -0.003807 -0.000118 0.505635 -0.000000 42 H 0.000000 -0.000016 0.000000 0.000015 -0.000000 0.460591 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000002 -0.000003 -0.000000 -0.000000 -0.000091 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 -0.030204 -0.000000 -0.000020 0.000087 -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 0.000075 -0.000000 -0.000000 5 N 0.000000 0.004585 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003630 0.000000 -0.000011 0.014586 0.000001 -0.000004 7 N 0.000000 -0.045762 -0.000000 0.000000 -0.000000 -0.000000 8 N 0.000000 -0.038539 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000722 0.000714 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 0.002822 -0.000000 -0.000001 -0.000326 -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 -0.006892 0.000000 -0.008415 -0.008693 -0.000145 -0.000129 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 0.006152 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.364849 -0.000000 0.003766 0.000555 0.000002 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.004246 0.000000 -0.034267 -0.036925 0.001452 0.001569 25 C 0.000000 0.404425 0.000000 -0.000000 0.000000 0.000000 26 C 0.001649 -0.000000 0.371641 0.003723 -0.024891 0.000443 27 C -0.000190 -0.000000 0.003942 0.375561 0.000513 -0.024994 28 C 0.000081 -0.000000 -0.028425 0.000482 0.375838 0.003324 29 C 0.000001 -0.000000 0.000548 -0.031751 0.003222 0.376463 30 C -0.000001 0.000000 0.002465 0.002563 -0.036312 -0.037031 31 C 0.000000 0.000000 -0.000173 -0.000153 -0.003446 -0.003644 32 H -0.000003 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000004 -0.000000 0.000002 0.000000 -0.000000 34 H 0.000000 0.000005 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000166 0.000000 -0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000002 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000003 0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000091 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.462375 -0.000000 0.000446 -0.000006 0.000001 0.000000 44 H -0.000000 0.487239 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000446 -0.000000 0.537801 -0.000146 -0.003845 0.000017 46 H -0.000006 -0.000000 -0.000146 0.513791 0.000016 -0.003653 47 H 0.000001 -0.000000 -0.003845 0.000016 0.504544 -0.000139 48 H 0.000000 0.000000 0.000017 -0.003653 -0.000139 0.505320 Mulliken charges: 1 1 S 0.290523 2 F -0.333378 3 F -0.329109 4 O -0.616430 5 N -0.264546 6 N -0.483577 7 N -0.337888 8 N -0.517224 9 N -0.529306 10 C 0.293942 11 C -0.122998 12 C -0.108246 13 C -0.022110 14 C -0.378726 15 C 0.062097 16 C 0.382799 17 C -0.155378 18 C 0.290184 19 C -0.283745 20 C -0.218550 21 C 0.251465 22 C -0.408014 23 C 0.424229 24 C 0.067153 25 C 0.206718 26 C -0.163570 27 C -0.154896 28 C -0.138700 29 C -0.132935 30 C 0.057203 31 C 0.270240 32 H 0.142535 33 H 0.181753 34 H 0.168199 35 H 0.156083 36 H 0.132708 37 H 0.142901 38 H 0.358870 39 H 0.163354 40 H 0.196637 41 H 0.178459 42 H 0.204495 43 H 0.205723 44 H 0.182100 45 H 0.154678 46 H 0.170069 47 H 0.182467 48 H 0.181743 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.290523 2 F -0.333378 3 F -0.329109 4 O -0.257560 5 N -0.264546 6 N -0.483577 7 N -0.337888 8 N -0.517224 9 N -0.529306 10 C 0.293942 11 C 0.019537 12 C 0.241706 13 C -0.022110 14 C 0.052966 15 C 0.062097 16 C 0.382799 17 C 0.007976 18 C 0.290184 19 C -0.087108 20 C -0.040092 21 C 0.455960 22 C -0.202290 23 C 0.424229 24 C 0.067153 25 C 0.388818 26 C -0.008892 27 C 0.015172 28 C 0.043768 29 C 0.048808 30 C 0.057203 31 C 0.270240 APT charges: 1 1 S -0.222958 2 F -0.660347 3 F -0.721437 4 O -0.870820 5 N -0.306473 6 N -0.648455 7 N -0.412097 8 N -0.609744 9 N -0.643479 10 C 0.698606 11 C 0.078376 12 C 0.312270 13 C -0.254840 14 C 0.014056 15 C 0.488169 16 C 0.739816 17 C 0.059995 18 C 0.106101 19 C -0.268645 20 C -0.201687 21 C 0.396501 22 C -0.028252 23 C 0.875049 24 C 0.430757 25 C 0.329969 26 C -0.220271 27 C -0.242524 28 C 0.120904 29 C 0.149466 30 C -0.227295 31 C 0.572784 32 H -0.018449 33 H -0.028086 34 H 0.040270 35 H 0.031144 36 H -0.016778 37 H -0.023031 38 H 0.464648 39 H 0.099075 40 H 0.088383 41 H 0.054930 42 H 0.098871 43 H 0.108755 44 H 0.058151 45 H 0.040097 46 H 0.086653 47 H 0.042012 48 H 0.039858 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.222958 2 F -0.660347 3 F -0.721437 4 O -0.406172 5 N -0.306473 6 N -0.648455 7 N -0.412097 8 N -0.609744 9 N -0.643479 10 C 0.698606 11 C 0.059927 12 C 0.324454 13 C -0.254840 14 C 0.005391 15 C 0.488169 16 C 0.739816 17 C 0.159070 18 C 0.106101 19 C -0.180262 20 C -0.146757 21 C 0.495372 22 C 0.080503 23 C 0.875049 24 C 0.430757 25 C 0.388119 26 C -0.180173 27 C -0.155872 28 C 0.162916 29 C 0.189325 30 C -0.227295 31 C 0.572784 Electronic spatial extent (au): = 17562.5254 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3907 Y= -2.8687 Z= 5.1012 Tot= 7.9568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -257.4621 YY= -188.2340 ZZ= -166.5291 XY= -0.0881 XZ= 27.4085 YZ= -4.7690 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3870 YY= 15.8411 ZZ= 37.5460 XY= -0.0881 XZ= 27.4085 YZ= -4.7690 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -667.8300 YYY= 24.3058 ZZZ= -37.6856 XYY= 10.1021 XXY= -107.7560 XXZ= 231.0344 XZZ= -28.0454 YZZ= 15.0238 YYZ= -38.2350 XYZ= 31.6884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26895.9176 YYYY= -2552.1509 ZZZZ= -2001.9104 XXXY= -56.4484 XXXZ= 1925.8099 YYYX= 535.2027 YYYZ= -35.2559 ZZZX= 114.6090 ZZZY= 57.0162 XXYY= -3832.1652 XXZZ= -3525.7654 YYZZ= -785.7183 XXYZ= 20.4517 YYXZ= 73.8129 ZZXY= 52.9153 N-N= 3.102204440331D+03 E-N=-1.040672482782D+04 KE= 1.783674473051D+03 Exact polarizability: 527.399 41.663 218.148 -47.208 -47.084 378.043 Approx polarizability: 715.756 67.181 289.051 -89.516 -83.895 595.678 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 --- -1.2869 -0.0013 -0.0004 0.0009 3.9511 5.6662 Low frequencies --- 11.4321 21.4624 23.1473 Diagonal vibrational polarizability: 65.4153010 195.2861976 76.3088796 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 -- 11.3184 21.3450 23.0699 Red. masses -- 9.2331 5.3007 5.0029 Frc consts -- 0.0007 0.0014 0.0016 IR Inten -- 0.5613 0.3716 0.2018 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.17 0.03 -0.03 0.00 -0.08 0.01 -0.03 0.04 2 9 -0.04 -0.06 -0.04 0.07 -0.04 0.00 -0.05 -0.01 -0.02 3 9 0.07 -0.10 -0.16 -0.06 0.01 0.14 0.03 0.08 -0.11 4 8 0.01 0.13 0.10 -0.05 0.03 -0.08 0.05 -0.04 0.06 5 7 -0.12 -0.00 0.11 0.00 -0.00 -0.02 0.03 -0.02 0.04 6 7 0.03 0.05 0.01 0.02 0.02 -0.06 -0.02 -0.05 0.03 7 7 -0.12 0.04 0.14 -0.04 0.01 -0.02 0.07 -0.02 0.05 8 7 -0.17 -0.06 0.11 -0.02 -0.03 0.04 0.06 0.01 0.00 9 7 0.07 -0.25 -0.10 0.09 -0.07 0.12 -0.09 0.09 -0.09 10 6 -0.01 0.06 0.05 -0.01 0.01 -0.06 0.01 -0.03 0.04 11 6 0.02 0.07 0.03 0.01 0.01 -0.10 -0.01 -0.04 0.06 12 6 -0.08 0.02 0.09 0.02 0.00 -0.05 -0.00 -0.04 0.05 13 6 0.01 0.02 -0.00 -0.02 0.00 -0.01 0.02 -0.01 0.00 14 6 0.05 0.10 0.01 0.03 0.05 -0.13 -0.03 -0.06 0.06 15 6 0.02 0.09 0.02 0.01 0.01 -0.08 -0.01 -0.05 0.04 16 6 -0.01 -0.04 -0.05 0.02 -0.02 0.02 -0.01 0.00 -0.02 17 6 0.05 0.05 -0.01 -0.07 0.03 0.01 0.06 0.01 -0.01 18 6 0.03 0.07 0.00 -0.00 0.02 -0.04 -0.01 -0.03 0.02 19 6 0.01 -0.08 -0.10 0.01 -0.02 0.07 -0.01 0.03 -0.06 20 6 0.07 0.01 -0.07 -0.09 0.03 0.06 0.06 0.04 -0.04 21 6 -0.15 -0.06 0.09 0.01 -0.02 0.02 0.02 -0.00 0.01 22 6 0.03 0.14 0.01 -0.03 0.02 -0.04 0.01 -0.02 0.02 23 6 0.05 -0.06 -0.11 -0.05 0.00 0.09 0.03 0.05 -0.07 24 6 0.04 0.01 -0.02 0.01 0.02 -0.01 -0.02 -0.01 -0.00 25 6 -0.15 0.00 0.14 -0.05 -0.01 0.02 0.09 0.01 0.03 26 6 0.04 0.02 -0.03 -0.04 0.19 0.04 -0.05 0.21 0.00 27 6 0.04 -0.07 -0.03 0.09 -0.16 -0.02 -0.01 -0.20 -0.02 28 6 0.05 -0.04 -0.05 -0.02 0.17 0.08 -0.07 0.23 -0.02 29 6 0.05 -0.14 -0.05 0.11 -0.18 0.01 -0.03 -0.18 -0.04 30 6 0.05 -0.12 -0.06 0.05 -0.02 0.06 -0.06 0.04 -0.04 31 6 0.06 -0.19 -0.08 0.07 -0.05 0.09 -0.07 0.06 -0.07 32 1 0.04 0.04 0.02 0.02 -0.02 -0.12 -0.02 -0.02 0.06 33 1 -0.10 0.06 0.13 0.02 0.01 -0.08 0.00 -0.06 0.08 34 1 -0.09 -0.02 0.06 0.05 -0.01 -0.05 -0.04 -0.04 0.04 35 1 0.02 0.14 0.01 0.04 0.08 -0.10 -0.04 -0.07 0.05 36 1 0.05 0.06 0.02 0.04 0.07 -0.15 -0.04 -0.06 0.08 37 1 0.09 0.11 -0.01 0.02 0.04 -0.15 -0.03 -0.05 0.07 38 1 -0.03 0.12 0.12 -0.06 0.03 -0.06 0.06 -0.03 0.06 39 1 0.06 0.09 0.02 -0.11 0.05 -0.01 0.08 0.00 0.02 40 1 -0.00 -0.13 -0.14 0.04 -0.04 0.09 -0.04 0.04 -0.08 41 1 0.10 0.02 -0.07 -0.13 0.05 0.08 0.09 0.05 -0.05 42 1 -0.16 -0.11 0.06 0.04 -0.04 0.02 -0.02 -0.01 -0.01 43 1 0.03 0.17 0.01 -0.04 0.00 -0.03 0.02 -0.02 0.02 44 1 -0.16 0.02 0.16 -0.08 -0.00 0.03 0.13 0.02 0.03 45 1 0.04 0.09 -0.02 -0.10 0.35 0.06 -0.07 0.38 0.02 46 1 0.04 -0.09 -0.02 0.13 -0.29 -0.06 0.01 -0.36 -0.02 47 1 0.05 -0.03 -0.06 -0.07 0.30 0.11 -0.09 0.40 -0.02 48 1 0.05 -0.20 -0.06 0.16 -0.33 -0.00 -0.02 -0.33 -0.06 4 5 6 A A A Frequencies -- 31.8448 37.2307 51.1640 Red. masses -- 8.5196 6.8936 8.4004 Frc consts -- 0.0051 0.0056 0.0130 IR Inten -- 0.5138 0.8854 0.6309 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.06 0.04 0.03 -0.02 0.00 -0.07 0.25 0.01 2 9 0.05 -0.25 -0.04 -0.02 0.22 0.03 -0.00 -0.10 -0.05 3 9 -0.05 0.29 0.08 0.01 0.18 -0.00 -0.05 0.13 -0.00 4 8 0.02 -0.03 0.04 0.04 -0.04 -0.03 0.01 -0.11 -0.05 5 7 -0.04 -0.05 -0.02 -0.03 -0.05 0.00 0.04 -0.10 -0.01 6 7 0.03 -0.02 0.02 0.02 -0.02 0.00 0.01 -0.12 -0.03 7 7 0.05 -0.02 0.01 -0.21 -0.11 -0.08 -0.02 -0.12 -0.03 8 7 -0.14 -0.17 -0.25 -0.14 -0.18 0.09 0.19 0.08 0.22 9 7 0.01 -0.00 -0.03 0.01 0.04 0.00 -0.01 -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 -0.05 14 6 0.04 -0.03 0.03 0.01 -0.05 0.03 0.04 -0.11 -0.04 15 6 0.03 -0.00 0.03 0.02 -0.02 0.01 -0.01 -0.05 -0.02 16 6 0.02 -0.10 -0.01 0.00 0.14 0.01 -0.01 -0.06 -0.04 17 6 -0.02 0.13 0.05 0.07 -0.09 -0.05 -0.00 -0.06 -0.04 18 6 0.03 0.02 0.02 0.03 -0.02 0.00 -0.03 0.06 -0.00 19 6 0.00 -0.01 0.01 -0.01 0.20 0.01 -0.02 0.01 -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 0.01 -0.09 0.10 0.16 0.02 0.15 22 6 0.03 0.06 0.03 0.03 -0.02 0.00 -0.08 0.27 0.02 23 6 -0.03 0.17 0.05 0.02 0.11 -0.01 -0.03 0.05 -0.02 24 6 0.02 0.01 0.01 0.02 -0.02 -0.00 -0.02 0.03 -0.00 25 6 -0.02 -0.10 -0.12 -0.27 -0.19 -0.02 0.07 -0.01 0.11 26 6 0.04 -0.02 -0.00 0.02 -0.01 0.00 -0.02 -0.03 -0.00 27 6 0.01 0.04 0.01 0.02 -0.03 -0.00 -0.02 0.06 0.00 28 6 0.03 -0.03 -0.01 0.02 0.01 0.00 -0.01 -0.03 0.00 29 6 0.00 0.04 0.00 0.02 -0.02 -0.00 -0.02 0.05 0.01 30 6 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.01 0.01 31 6 0.01 0.00 -0.02 0.01 0.02 0.00 -0.01 0.00 0.01 32 1 0.04 -0.05 0.03 0.01 0.02 0.02 0.01 -0.11 -0.05 33 1 -0.05 -0.03 0.08 0.05 0.06 -0.11 0.03 -0.13 -0.06 34 1 -0.09 -0.04 0.01 0.15 0.01 -0.00 0.03 -0.12 -0.04 35 1 0.04 -0.02 0.03 0.01 -0.07 0.02 0.05 -0.10 -0.02 36 1 0.05 -0.04 0.03 0.01 -0.05 0.04 0.05 -0.11 -0.06 37 1 0.05 -0.03 0.03 0.00 -0.04 0.06 0.04 -0.10 -0.03 38 1 0.05 -0.02 0.06 -0.03 -0.06 -0.09 -0.01 -0.12 -0.06 39 1 -0.03 0.19 0.07 0.09 -0.20 -0.07 0.00 -0.09 -0.04 40 1 0.01 -0.05 -0.00 -0.04 0.32 0.04 -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 -0.17 -0.24 0.15 -0.06 0.18 0.23 0.06 0.20 43 1 0.02 0.10 0.03 0.03 -0.03 -0.00 -0.12 0.46 0.04 44 1 0.03 -0.10 -0.13 -0.41 -0.25 -0.07 0.05 -0.00 0.12 45 1 0.05 -0.05 -0.00 0.02 0.00 0.00 -0.01 -0.08 -0.01 46 1 -0.00 0.07 0.02 0.03 -0.04 -0.00 -0.03 0.09 0.00 47 1 0.04 -0.05 -0.02 0.02 0.02 0.00 -0.01 -0.08 0.00 48 1 -0.01 0.06 0.00 0.02 -0.02 -0.00 -0.02 0.08 0.01 7 8 9 A A A Frequencies -- 55.7491 68.9004 71.9067 Red. masses -- 10.2373 6.4052 7.1081 Frc consts -- 0.0187 0.0179 0.0217 IR Inten -- 1.1343 1.3037 0.4497 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.19 0.00 -0.00 0.06 -0.05 0.13 -0.03 -0.02 2 9 0.02 0.02 0.01 -0.09 0.17 0.07 -0.14 -0.08 0.01 3 9 0.02 -0.08 0.02 -0.02 0.01 -0.00 -0.07 0.09 -0.05 4 8 -0.00 0.06 0.02 -0.03 -0.02 0.02 -0.06 -0.04 0.06 5 7 -0.02 0.04 0.01 0.04 -0.05 0.07 -0.10 0.00 -0.02 6 7 0.03 -0.19 -0.04 -0.01 -0.04 -0.07 0.00 0.05 -0.05 7 7 -0.00 0.05 0.02 0.21 0.09 0.20 -0.08 -0.05 -0.05 8 7 -0.06 -0.01 -0.04 -0.04 -0.14 -0.10 0.04 0.17 0.03 9 7 -0.06 0.46 0.10 0.08 -0.03 0.11 0.18 0.05 0.18 10 6 -0.00 0.05 0.01 -0.02 -0.04 0.02 -0.07 -0.04 0.05 11 6 -0.01 0.04 -0.01 -0.01 -0.05 -0.02 -0.02 0.01 0.10 12 6 -0.01 0.05 0.01 0.01 -0.07 0.04 -0.13 -0.01 0.04 13 6 -0.00 0.05 0.02 -0.02 -0.02 0.02 -0.06 -0.07 0.03 14 6 -0.04 0.05 -0.02 -0.05 -0.04 -0.03 -0.09 -0.09 0.17 15 6 -0.00 -0.00 -0.02 -0.00 -0.04 -0.05 0.03 0.05 0.00 16 6 0.01 0.02 0.02 -0.05 0.08 0.04 -0.10 -0.05 0.00 17 6 -0.01 0.05 0.02 0.01 -0.13 -0.00 -0.03 -0.07 0.02 18 6 0.03 -0.18 -0.04 -0.01 0.03 -0.07 0.05 0.00 -0.10 19 6 0.02 -0.03 0.02 -0.06 0.10 0.03 -0.10 -0.00 -0.03 20 6 -0.01 0.02 0.02 0.01 -0.13 -0.02 -0.03 -0.03 -0.01 21 6 -0.05 0.01 -0.03 -0.11 -0.19 -0.12 -0.03 0.14 0.03 22 6 -0.00 0.00 -0.02 -0.01 0.09 -0.06 0.11 -0.05 -0.09 23 6 0.01 -0.03 0.02 -0.02 -0.01 0.01 -0.07 0.02 -0.03 24 6 0.05 -0.27 -0.05 -0.01 0.03 -0.06 0.05 -0.00 -0.10 25 6 -0.03 0.02 -0.01 0.16 0.03 0.10 0.00 0.05 -0.03 26 6 0.04 -0.25 -0.03 -0.03 0.02 -0.04 0.03 -0.00 -0.06 27 6 0.07 -0.28 -0.05 0.02 0.05 -0.05 0.10 -0.00 -0.09 28 6 0.03 -0.14 -0.01 -0.01 0.01 -0.01 0.05 0.00 -0.02 29 6 0.06 -0.18 -0.02 0.04 0.05 -0.03 0.12 0.00 -0.05 30 6 0.03 -0.07 0.00 0.02 0.02 -0.00 0.10 0.01 -0.01 31 6 -0.02 0.19 0.05 0.05 -0.01 0.05 0.13 0.03 0.07 32 1 -0.01 0.04 -0.01 0.00 -0.05 -0.01 0.04 0.04 0.18 33 1 -0.01 0.06 0.01 0.01 -0.08 0.03 -0.13 -0.03 0.10 34 1 -0.00 0.05 0.01 0.03 -0.08 0.04 -0.20 0.00 0.02 35 1 -0.05 0.05 -0.03 -0.08 -0.02 -0.05 -0.19 -0.12 0.06 36 1 -0.05 0.07 -0.00 -0.06 -0.05 0.00 -0.12 -0.18 0.28 37 1 -0.05 0.05 -0.04 -0.02 -0.03 -0.06 -0.01 -0.05 0.20 38 1 0.00 0.06 0.02 0.03 0.00 0.08 -0.09 -0.05 0.03 39 1 -0.03 0.08 0.02 0.04 -0.21 -0.01 -0.01 -0.09 0.03 40 1 0.03 -0.06 0.02 -0.08 0.19 0.05 -0.13 0.02 -0.04 41 1 -0.02 0.02 0.03 0.04 -0.21 -0.04 -0.00 -0.01 -0.02 42 1 -0.06 -0.01 -0.04 -0.26 -0.31 -0.25 -0.02 0.20 0.07 43 1 -0.01 0.07 -0.02 -0.02 0.16 -0.06 0.16 -0.10 -0.12 44 1 -0.03 0.02 -0.01 0.26 0.12 0.18 0.04 0.04 -0.05 45 1 0.04 -0.28 -0.04 -0.05 0.00 -0.04 0.00 0.00 -0.07 46 1 0.09 -0.32 -0.06 0.03 0.07 -0.08 0.12 -0.00 -0.12 47 1 0.01 -0.09 0.01 -0.02 -0.01 0.01 0.03 0.01 0.01 48 1 0.06 -0.15 -0.02 0.06 0.06 -0.02 0.16 0.00 -0.05 10 11 12 A A A Frequencies -- 90.1604 117.3260 137.1307 Red. masses -- 5.5730 4.1402 7.8774 Frc consts -- 0.0267 0.0336 0.0873 IR Inten -- 2.9950 3.8320 6.3678 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.03 0.03 0.01 -0.00 0.02 0.00 -0.01 0.06 2 9 -0.03 0.00 -0.02 0.09 -0.00 -0.07 0.14 -0.05 -0.02 3 9 -0.09 0.12 0.04 -0.01 -0.01 0.04 0.05 0.11 0.08 4 8 -0.07 0.02 -0.05 0.02 -0.07 -0.12 0.07 0.05 0.05 5 7 -0.09 -0.03 -0.05 -0.01 0.01 -0.06 -0.08 0.01 -0.03 6 7 0.06 0.07 0.06 -0.02 0.05 0.02 -0.06 -0.03 0.03 7 7 0.00 0.06 0.04 -0.00 0.15 0.05 -0.05 0.04 -0.01 8 7 0.00 0.09 0.03 -0.05 -0.03 0.09 -0.03 0.08 0.01 9 7 -0.08 0.08 -0.17 -0.00 0.02 0.01 0.09 -0.04 0.36 10 6 -0.03 -0.02 -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 -0.09 -0.02 -0.05 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 0.12 0.08 -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 -0.03 -0.02 0.05 -0.01 -0.06 0.10 -0.04 -0.01 17 6 -0.02 -0.19 -0.06 -0.02 0.03 -0.06 0.10 -0.13 -0.05 18 6 0.05 0.00 0.08 -0.00 0.01 0.01 -0.04 -0.03 -0.01 19 6 -0.05 0.05 0.01 0.04 -0.03 -0.02 0.09 0.01 0.03 20 6 -0.03 -0.14 -0.04 -0.03 0.03 -0.02 0.09 -0.13 -0.02 21 6 -0.08 -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 0.00 23 6 -0.06 0.01 0.00 -0.00 -0.00 -0.00 0.09 -0.01 0.03 24 6 0.06 -0.03 0.08 -0.00 0.00 0.00 -0.09 -0.02 -0.08 25 6 0.05 0.12 0.08 -0.03 0.13 0.14 -0.02 0.08 0.02 26 6 0.08 -0.03 0.05 -0.00 -0.00 0.00 -0.08 -0.00 -0.10 27 6 0.03 -0.05 0.08 -0.00 -0.01 0.00 -0.14 -0.02 -0.09 28 6 0.07 -0.03 0.02 -0.00 -0.01 0.00 -0.11 0.01 -0.14 29 6 0.02 -0.06 0.04 -0.00 -0.02 0.00 -0.16 -0.00 -0.13 30 6 0.03 -0.04 0.02 -0.00 -0.01 -0.00 -0.15 0.00 -0.14 31 6 -0.01 0.02 -0.06 -0.00 -0.00 0.00 -0.08 -0.01 0.00 32 1 0.06 -0.05 -0.10 -0.02 0.15 0.12 -0.04 -0.04 -0.07 33 1 -0.09 -0.01 -0.02 0.03 0.08 -0.19 -0.06 0.08 0.05 34 1 -0.10 -0.03 -0.06 0.12 0.04 -0.10 -0.07 0.04 0.00 35 1 0.26 0.14 0.00 -0.12 -0.31 0.08 0.21 0.14 0.06 36 1 0.26 0.05 -0.17 -0.12 -0.23 0.27 0.17 0.12 -0.17 37 1 0.24 0.09 -0.08 -0.09 -0.13 0.33 0.09 0.06 -0.07 38 1 -0.09 0.02 -0.03 0.06 -0.07 -0.16 0.03 0.03 0.03 39 1 -0.01 -0.26 -0.08 -0.05 0.04 -0.08 0.11 -0.18 -0.06 40 1 -0.06 0.14 0.04 0.07 -0.04 -0.00 0.09 0.06 0.05 41 1 -0.03 -0.19 -0.05 -0.07 0.05 -0.00 0.08 -0.19 -0.03 42 1 -0.14 -0.06 -0.10 -0.04 -0.22 -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 -0.02 44 1 0.13 0.20 0.15 -0.03 0.23 0.25 0.01 0.11 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 -0.00 -0.01 0.00 -0.16 -0.03 -0.05 47 1 0.08 -0.02 -0.00 -0.00 -0.01 -0.00 -0.09 0.02 -0.17 48 1 -0.01 -0.07 0.04 -0.00 -0.02 -0.00 -0.19 -0.00 -0.13 13 14 15 A A A Frequencies -- 143.2999 156.4361 187.2303 Red. masses -- 8.1919 6.2118 6.7243 Frc consts -- 0.0991 0.0896 0.1389 IR Inten -- 6.1862 3.4856 0.2003 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.06 0.04 0.05 0.05 0.10 -0.02 0.06 0.00 2 9 -0.07 0.02 0.00 -0.11 0.07 -0.00 -0.03 -0.19 -0.02 3 9 -0.03 -0.06 -0.05 -0.06 -0.10 -0.06 -0.06 0.14 -0.03 4 8 -0.05 -0.04 -0.05 -0.06 -0.06 -0.09 -0.11 0.09 -0.06 5 7 0.11 -0.02 0.04 0.05 -0.00 -0.03 0.23 0.14 0.10 6 7 -0.07 0.29 0.07 0.04 -0.12 0.07 -0.01 0.06 0.01 7 7 0.07 -0.05 0.01 0.02 0.03 -0.01 0.10 0.09 0.03 8 7 0.05 -0.11 -0.00 0.01 -0.05 0.03 -0.01 -0.15 -0.03 9 7 0.01 0.24 0.18 0.11 -0.14 0.11 0.00 -0.05 0.02 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 0.07 -0.00 13 6 -0.04 0.02 0.01 -0.06 0.01 -0.01 -0.04 0.02 0.03 14 6 0.16 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 0.11 0.01 16 6 -0.05 0.01 -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 -0.01 -0.02 -0.07 -0.00 -0.03 -0.04 -0.05 -0.03 20 6 -0.05 0.07 0.01 -0.10 0.14 0.02 0.03 -0.21 -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 -0.10 -0.00 23 6 -0.04 0.01 -0.02 -0.09 0.01 -0.02 -0.02 -0.05 -0.03 24 6 -0.05 0.12 -0.01 0.04 -0.10 -0.01 0.01 -0.06 0.00 25 6 0.03 -0.10 -0.01 -0.00 -0.00 0.02 -0.04 -0.09 -0.04 26 6 -0.01 -0.00 -0.05 0.05 -0.00 -0.04 0.00 -0.03 0.00 27 6 -0.05 -0.01 -0.03 -0.02 -0.03 -0.00 -0.01 -0.03 0.00 28 6 0.01 -0.18 -0.09 0.00 0.12 -0.07 -0.01 0.04 -0.00 29 6 -0.03 -0.19 -0.08 -0.06 0.10 -0.04 -0.03 0.03 0.00 30 6 -0.01 -0.23 -0.10 -0.04 0.15 -0.07 -0.03 0.06 0.00 31 6 -0.01 -0.06 -0.02 -0.00 0.05 -0.03 -0.02 0.03 0.00 32 1 -0.00 -0.03 -0.03 -0.01 -0.04 -0.05 -0.01 0.15 0.05 33 1 0.09 -0.08 -0.07 0.05 -0.02 -0.12 0.18 -0.05 -0.07 34 1 0.11 -0.05 -0.01 0.08 0.00 -0.05 0.15 0.07 0.01 35 1 0.25 0.04 0.09 0.39 0.04 0.15 -0.20 0.08 -0.04 36 1 0.21 0.03 -0.12 0.27 0.15 -0.23 -0.10 -0.06 0.19 37 1 0.12 0.02 0.04 0.07 0.00 0.03 0.05 0.11 0.07 38 1 -0.01 -0.03 -0.03 -0.03 -0.05 -0.09 -0.10 0.10 -0.03 39 1 -0.06 0.09 0.02 -0.12 0.16 0.02 0.03 -0.19 -0.01 40 1 -0.04 -0.04 -0.03 -0.06 -0.05 -0.03 -0.05 -0.03 -0.03 41 1 -0.04 0.11 0.01 -0.10 0.20 0.03 0.07 -0.29 -0.08 42 1 0.13 -0.05 0.05 0.07 -0.08 -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 -0.17 -0.11 45 1 0.00 0.05 -0.04 0.09 -0.03 -0.04 0.01 -0.03 0.00 46 1 -0.07 0.03 -0.00 -0.03 -0.07 0.02 -0.01 -0.05 0.01 47 1 0.04 -0.23 -0.12 0.01 0.17 -0.10 -0.01 0.06 -0.01 48 1 -0.04 -0.25 -0.09 -0.11 0.13 -0.04 -0.04 0.04 0.00 16 17 18 A A A Frequencies -- 201.1275 211.5589 222.4637 Red. masses -- 4.2872 2.9434 1.5880 Frc consts -- 0.1022 0.0776 0.0463 IR Inten -- 4.3412 2.9594 0.6749 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.03 -0.00 0.06 0.03 0.03 0.02 0.02 -0.00 2 9 -0.10 -0.07 0.12 0.05 0.00 -0.04 -0.01 0.02 0.03 3 9 0.07 0.05 -0.10 -0.01 -0.00 0.03 0.03 0.01 -0.02 4 8 -0.04 -0.09 -0.05 0.02 -0.00 0.02 -0.01 -0.02 -0.01 5 7 0.02 0.07 -0.11 0.01 0.00 0.04 -0.00 -0.01 -0.03 6 7 -0.01 -0.06 -0.02 -0.08 0.02 -0.02 -0.03 0.03 -0.02 7 7 -0.04 0.15 -0.06 0.02 -0.02 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 -0.08 -0.02 -0.09 -0.05 -0.02 -0.02 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 0.01 12 6 0.07 0.09 -0.07 -0.01 -0.01 0.02 0.01 0.00 -0.02 13 6 0.00 -0.04 0.13 -0.00 0.02 -0.04 0.01 -0.02 0.02 14 6 0.01 0.04 -0.06 0.11 0.02 0.05 0.08 0.01 -0.00 15 6 0.00 -0.08 -0.00 -0.04 0.03 0.05 -0.01 0.04 0.01 16 6 -0.03 -0.05 0.10 0.01 0.01 -0.03 0.00 -0.02 0.02 17 6 0.06 -0.02 0.11 -0.01 -0.00 -0.04 0.02 0.01 0.03 18 6 -0.02 0.02 -0.03 -0.04 -0.01 -0.09 -0.01 -0.01 -0.04 19 6 -0.02 -0.04 0.01 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 -0.02 -0.05 0.00 0.01 0.02 0.01 -0.02 -0.01 22 6 -0.01 0.07 -0.02 0.05 -0.03 -0.08 0.02 -0.03 -0.04 23 6 0.05 0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.00 0.00 24 6 -0.02 0.03 -0.02 -0.05 -0.02 -0.10 -0.03 -0.02 -0.04 25 6 -0.08 0.11 0.04 0.01 -0.03 -0.01 -0.00 0.01 0.01 26 6 -0.03 0.01 -0.00 -0.11 -0.03 -0.02 -0.05 -0.02 -0.00 27 6 0.01 0.02 -0.02 0.02 0.00 -0.08 -0.01 -0.01 -0.03 28 6 -0.01 -0.02 0.03 -0.07 -0.02 0.09 -0.05 -0.01 0.04 29 6 0.03 -0.01 0.01 0.07 0.02 0.02 0.00 0.01 0.01 30 6 0.02 -0.03 0.03 0.01 0.01 0.10 -0.02 0.01 0.04 31 6 0.01 -0.02 0.02 -0.00 -0.00 0.09 -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 0.07 0.12 -0.13 -0.00 -0.03 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 0.31 -0.07 0.13 0.49 -0.14 0.28 -0.33 0.29 -0.18 36 1 0.06 0.37 -0.31 0.21 0.30 -0.29 0.04 -0.44 0.27 37 1 -0.34 -0.10 -0.05 -0.26 -0.10 0.16 0.60 0.20 -0.10 38 1 -0.03 -0.10 -0.10 0.03 -0.00 0.01 -0.00 -0.02 -0.01 39 1 0.10 -0.03 0.15 -0.02 -0.01 -0.05 0.02 0.02 0.04 40 1 -0.06 -0.05 -0.03 0.02 0.01 0.01 0.00 -0.04 -0.01 41 1 0.13 0.03 0.04 -0.03 -0.04 -0.02 0.02 0.07 0.03 42 1 0.07 -0.11 -0.08 -0.00 0.03 0.03 0.01 -0.04 -0.02 43 1 -0.01 0.13 -0.02 0.10 -0.05 -0.12 0.04 -0.05 -0.05 44 1 -0.13 0.16 0.10 0.02 -0.05 -0.03 -0.00 0.03 0.03 45 1 -0.06 0.01 -0.00 -0.19 -0.04 -0.02 -0.09 -0.03 -0.01 46 1 0.02 0.04 -0.04 0.06 0.01 -0.15 0.00 -0.01 -0.05 47 1 -0.02 -0.04 0.04 -0.12 -0.03 0.16 -0.06 -0.00 0.06 48 1 0.06 -0.01 0.01 0.16 0.04 0.03 0.04 0.02 0.01 19 20 21 A A A Frequencies -- 238.4964 239.8477 278.7978 Red. masses -- 5.5539 5.6941 6.7217 Frc consts -- 0.1861 0.1930 0.3078 IR Inten -- 0.6796 0.3581 0.4080 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 -0.03 0.07 -0.09 0.06 -0.12 -0.03 -0.07 0.06 2 9 0.06 -0.21 -0.09 0.00 -0.13 0.07 0.05 0.01 -0.01 3 9 -0.00 -0.17 -0.03 0.11 -0.08 -0.07 0.01 0.01 -0.01 4 8 0.02 -0.03 0.01 -0.04 -0.00 -0.05 0.02 -0.11 0.01 5 7 0.02 0.04 -0.02 -0.05 -0.07 -0.01 -0.01 -0.03 -0.03 6 7 -0.01 -0.09 0.02 0.02 0.17 -0.05 -0.10 0.20 0.06 7 7 -0.01 0.06 -0.01 -0.01 -0.07 0.00 -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 0.03 -0.02 -0.01 -0.06 0.03 0.11 -0.14 -0.06 10 6 -0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.02 -0.03 0.02 11 6 -0.01 -0.04 0.02 0.03 0.04 -0.03 -0.06 -0.03 0.03 12 6 0.00 0.02 -0.01 -0.02 -0.04 -0.00 0.00 -0.00 -0.01 13 6 -0.02 0.05 -0.01 0.01 -0.00 0.07 -0.01 0.01 -0.00 14 6 -0.03 0.06 -0.06 0.10 -0.12 0.09 -0.10 0.10 -0.07 15 6 -0.00 -0.08 0.05 0.01 0.16 -0.08 -0.07 0.02 0.05 16 6 -0.04 0.14 0.00 -0.00 0.06 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 0.36 0.08 -0.02 0.22 0.09 0.01 -0.01 0.01 20 6 -0.02 -0.05 -0.02 0.07 0.02 0.04 0.01 -0.01 -0.00 21 6 0.02 -0.00 -0.01 -0.04 -0.02 -0.01 -0.00 -0.03 -0.01 22 6 0.03 0.06 0.01 -0.04 -0.11 -0.03 -0.07 0.18 0.04 23 6 -0.06 0.12 0.02 0.05 0.09 0.04 0.01 -0.00 0.00 24 6 -0.01 0.03 -0.02 0.02 -0.06 0.02 0.01 -0.12 -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 -0.02 -0.02 -0.06 0.02 0.08 -0.21 -0.04 28 6 -0.00 -0.01 0.01 -0.01 0.02 -0.01 0.02 0.03 -0.02 29 6 0.03 -0.00 0.00 -0.05 0.01 -0.00 0.06 0.01 -0.01 30 6 0.02 -0.03 0.01 -0.05 0.06 -0.01 0.02 0.26 0.00 31 6 0.02 -0.02 0.01 -0.05 0.04 -0.01 0.04 0.23 -0.00 32 1 -0.03 -0.07 -0.02 0.08 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 -0.02 0.04 -0.01 -0.03 -0.07 -0.02 0.04 0.02 0.01 35 1 -0.28 0.27 -0.15 0.34 -0.34 0.16 -0.14 0.20 -0.04 36 1 -0.07 -0.14 0.13 0.16 -0.01 -0.08 -0.12 0.18 -0.05 37 1 0.26 0.13 -0.21 -0.13 -0.15 0.32 -0.11 0.06 -0.22 38 1 0.02 -0.04 -0.03 -0.04 -0.00 -0.03 0.07 -0.11 -0.04 39 1 -0.01 -0.10 -0.06 0.10 -0.04 0.09 0.01 -0.01 -0.01 40 1 -0.09 0.41 0.10 -0.06 0.24 0.06 0.00 -0.01 -0.00 41 1 0.02 -0.26 -0.07 0.11 -0.07 0.01 0.00 -0.02 -0.00 42 1 0.04 -0.02 -0.01 -0.07 -0.01 -0.02 -0.00 -0.05 -0.02 43 1 0.04 0.14 -0.00 -0.06 -0.25 -0.01 -0.06 0.17 0.03 44 1 -0.06 0.04 0.02 0.08 0.00 0.02 0.02 0.03 0.04 45 1 -0.03 0.03 -0.01 0.03 -0.06 0.01 0.10 -0.37 -0.07 46 1 0.01 0.05 -0.03 -0.03 -0.09 0.04 0.13 -0.32 -0.08 47 1 -0.01 -0.03 0.03 0.00 0.05 -0.03 -0.00 0.03 0.01 48 1 0.04 -0.01 0.00 -0.07 0.01 -0.00 0.05 -0.01 -0.01 22 23 24 A A A Frequencies -- 285.1714 289.1566 302.4252 Red. masses -- 8.1646 4.1165 7.7666 Frc consts -- 0.3912 0.2028 0.4185 IR Inten -- 0.7313 0.1763 4.7222 Atom AN X Y Z X Y Z X Y Z 1 16 0.22 -0.04 -0.07 -0.07 -0.08 -0.06 -0.03 0.08 -0.08 2 9 -0.08 -0.00 -0.00 -0.05 -0.00 -0.01 -0.19 -0.04 -0.01 3 9 -0.05 -0.03 0.03 -0.04 -0.02 0.03 -0.10 -0.04 0.14 4 8 -0.00 0.13 -0.02 0.07 0.05 0.09 0.39 -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 0.00 -0.07 -0.03 0.01 0.13 -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 0.03 10 6 0.05 0.03 -0.03 0.01 0.00 0.02 0.06 -0.03 0.07 11 6 0.11 0.03 -0.04 0.01 -0.04 -0.01 0.01 -0.01 0.05 12 6 0.00 -0.01 -0.00 -0.01 0.04 0.04 -0.00 0.01 0.02 13 6 0.02 -0.02 -0.01 0.00 0.01 -0.01 0.03 0.03 -0.02 14 6 -0.07 -0.04 -0.01 0.23 -0.16 0.09 -0.04 0.10 -0.04 15 6 0.15 -0.04 -0.07 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 -0.01 0.00 -0.01 -0.02 -0.00 -0.01 18 6 0.08 0.10 -0.01 -0.03 0.03 -0.00 0.02 -0.00 -0.01 19 6 -0.01 0.02 -0.02 -0.01 -0.00 -0.02 -0.00 0.01 -0.05 20 6 -0.03 0.01 -0.00 -0.02 -0.00 -0.01 -0.04 -0.03 -0.03 21 6 0.01 0.00 -0.01 0.03 0.08 0.03 0.07 -0.08 -0.05 22 6 0.12 0.25 -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 -0.02 -0.01 0.02 -0.00 0.02 25 6 -0.01 0.00 -0.01 -0.07 0.03 -0.03 -0.04 0.05 0.04 26 6 0.00 -0.12 0.08 0.01 -0.04 -0.02 0.01 0.01 0.03 27 6 -0.08 -0.12 0.03 0.02 -0.04 -0.01 -0.02 0.00 0.03 28 6 -0.06 -0.01 0.07 0.01 0.00 -0.02 0.00 0.00 0.00 29 6 -0.14 -0.04 0.02 0.02 -0.00 -0.01 -0.03 -0.00 0.00 30 6 -0.20 0.07 0.07 0.02 0.05 -0.01 -0.03 -0.02 -0.00 31 6 -0.23 0.05 0.08 0.03 0.05 -0.01 -0.03 -0.02 -0.00 32 1 0.13 0.08 0.01 0.00 -0.05 -0.01 0.07 -0.07 0.07 33 1 -0.00 -0.01 0.06 0.01 -0.03 0.08 0.00 -0.05 0.13 34 1 -0.05 -0.03 -0.03 -0.07 0.08 0.04 -0.15 0.08 0.01 35 1 -0.02 -0.19 -0.06 0.25 -0.16 0.11 -0.01 0.15 0.02 36 1 -0.11 0.12 0.04 0.31 -0.42 0.00 -0.05 0.23 -0.06 37 1 -0.23 -0.10 0.02 0.39 -0.04 0.29 -0.11 0.04 -0.15 38 1 -0.07 0.12 0.04 0.03 0.03 0.07 0.39 -0.17 -0.01 39 1 -0.04 0.00 -0.02 -0.03 0.01 -0.02 -0.04 0.00 -0.04 40 1 0.00 0.03 -0.00 0.00 -0.01 -0.01 0.02 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 -0.17 -0.08 43 1 0.12 0.38 -0.01 -0.14 0.23 0.04 0.02 -0.27 -0.03 44 1 -0.01 0.00 -0.00 -0.13 -0.01 -0.06 -0.09 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 -0.20 0.11 0.04 -0.05 -0.03 -0.03 0.01 0.05 47 1 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.02 0.02 -0.02 48 1 -0.10 -0.04 0.02 0.01 -0.01 -0.01 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 316.0394 337.4960 366.0463 Red. masses -- 7.6377 7.1993 5.4335 Frc consts -- 0.4495 0.4831 0.4289 IR Inten -- 1.2608 11.7520 4.1318 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.11 -0.00 0.02 -0.01 -0.00 -0.04 -0.03 2 9 -0.23 -0.07 0.08 0.25 0.10 -0.06 0.05 -0.04 -0.01 3 9 0.01 -0.03 0.13 -0.02 0.02 -0.19 -0.09 0.10 -0.15 4 8 0.01 0.37 -0.02 -0.07 0.19 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 -0.07 -0.03 0.06 -0.00 0.03 -0.01 0.02 -0.06 -0.01 7 7 -0.02 -0.06 -0.12 -0.00 0.07 -0.16 -0.03 -0.13 -0.02 8 7 0.09 -0.04 0.06 0.05 -0.08 0.07 0.05 0.03 0.01 9 7 0.05 0.01 -0.05 -0.00 -0.00 0.01 -0.00 0.00 0.00 10 6 0.08 0.09 -0.10 -0.08 -0.06 0.11 0.07 0.09 -0.00 11 6 0.00 0.07 -0.07 -0.00 -0.05 0.02 -0.01 0.07 0.02 12 6 -0.01 -0.07 -0.05 -0.06 -0.06 0.05 0.13 0.08 -0.02 13 6 0.06 0.02 0.01 -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 0.03 0.01 0.01 -0.04 -0.04 0.00 -0.04 0.07 0.03 17 6 0.03 0.02 0.01 -0.04 -0.04 0.01 -0.09 0.11 0.08 18 6 -0.04 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 19 6 0.06 0.04 -0.04 -0.09 -0.02 0.08 -0.06 -0.05 0.05 20 6 0.03 0.00 -0.03 -0.06 0.02 0.08 -0.03 -0.20 0.05 21 6 0.06 -0.14 -0.08 0.14 -0.13 -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 -0.01 -0.07 -0.00 0.05 -0.09 -0.13 0.02 24 6 -0.04 -0.00 -0.06 0.01 -0.00 0.01 0.00 -0.00 -0.00 25 6 0.03 0.01 0.03 -0.03 0.05 0.03 0.07 -0.01 0.03 26 6 -0.04 -0.01 -0.06 0.01 0.00 0.01 -0.00 0.00 -0.00 27 6 0.03 0.01 -0.06 -0.00 -0.00 0.01 -0.00 0.01 -0.00 28 6 -0.02 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 29 6 0.06 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 30 6 0.06 0.02 0.00 -0.00 -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 0.05 -0.09 0.04 -0.03 0.11 0.02 33 1 -0.03 -0.07 0.15 -0.02 -0.19 0.09 0.09 0.29 -0.20 34 1 -0.19 -0.11 -0.13 -0.21 0.16 0.09 0.36 0.04 0.04 35 1 -0.03 -0.17 -0.04 0.07 -0.09 0.05 0.06 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 0.03 0.14 0.08 0.14 38 1 -0.10 0.36 0.17 -0.27 0.14 0.27 0.22 0.04 -0.01 39 1 0.04 0.04 0.03 -0.05 -0.02 -0.00 -0.14 0.18 0.05 40 1 0.05 0.06 -0.04 -0.08 -0.00 0.11 -0.00 -0.07 0.10 41 1 0.06 -0.00 -0.04 -0.10 0.04 0.10 -0.01 -0.31 0.02 42 1 0.08 -0.22 -0.12 0.24 -0.25 -0.12 -0.13 -0.08 -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 -- 392.0740 403.2071 405.9669 Red. masses -- 6.3396 4.8731 3.0598 Frc consts -- 0.5742 0.4668 0.2971 IR Inten -- 0.8624 5.3154 0.3174 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 0.00 0.01 0.00 6 7 -0.00 0.09 0.07 0.04 -0.08 -0.02 -0.01 0.01 0.00 7 7 0.01 0.04 0.08 0.01 -0.05 0.01 -0.00 0.01 -0.00 8 7 -0.06 0.04 -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 0.15 0.13 -0.00 -0.02 -0.03 12 6 0.02 -0.00 -0.04 0.05 0.05 -0.03 -0.01 -0.01 0.00 13 6 0.06 -0.12 -0.02 0.06 -0.18 -0.04 -0.01 0.03 0.01 14 6 -0.06 -0.14 -0.14 -0.01 0.21 0.15 -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 0.01 0.00 -0.00 0.00 20 6 -0.09 0.04 0.15 -0.05 0.16 0.06 0.01 -0.03 -0.01 21 6 -0.03 0.10 0.05 -0.01 -0.03 0.01 0.00 0.01 0.00 22 6 0.03 -0.09 0.04 -0.06 0.08 0.03 0.01 -0.03 -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 -0.01 -0.02 -0.03 0.00 0.01 0.01 25 6 -0.03 -0.00 -0.03 0.04 -0.03 0.01 -0.01 0.00 -0.00 26 6 -0.05 -0.00 -0.04 -0.02 -0.05 -0.03 0.04 -0.20 -0.02 27 6 0.00 -0.01 -0.06 -0.01 0.07 -0.03 -0.04 0.21 0.03 28 6 -0.03 -0.03 0.00 -0.04 0.07 0.01 -0.04 0.21 0.02 29 6 0.02 0.01 -0.02 0.02 -0.04 -0.02 0.04 -0.20 -0.02 30 6 0.01 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 31 6 0.02 0.02 0.04 0.02 -0.03 0.02 -0.00 -0.01 -0.00 32 1 0.00 0.00 -0.18 0.03 0.21 0.17 -0.01 -0.04 -0.04 33 1 0.01 0.02 0.01 0.04 0.11 -0.15 -0.01 -0.03 0.04 34 1 0.02 -0.10 -0.09 0.18 0.03 0.01 -0.05 -0.01 -0.01 35 1 -0.11 -0.28 -0.26 -0.00 0.27 0.19 -0.00 -0.05 -0.04 36 1 -0.13 -0.08 -0.01 -0.01 0.26 0.14 -0.00 -0.05 -0.02 37 1 -0.14 -0.16 -0.09 -0.01 0.19 0.08 -0.00 -0.04 -0.02 38 1 0.24 0.08 -0.01 -0.00 0.00 -0.05 0.01 -0.00 0.01 39 1 -0.09 -0.15 -0.04 0.04 -0.29 -0.08 -0.01 0.05 0.01 40 1 0.05 -0.02 0.18 0.02 -0.01 0.02 -0.00 0.00 0.00 41 1 -0.14 0.10 0.17 -0.06 0.25 0.08 0.01 -0.04 -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 0.06 0.01 0.01 -0.01 44 1 -0.03 -0.06 -0.09 0.06 -0.03 0.01 -0.01 0.00 -0.00 45 1 -0.08 -0.00 -0.05 -0.03 -0.12 -0.04 0.10 -0.45 -0.04 46 1 0.03 -0.03 -0.10 -0.02 0.15 -0.04 -0.08 0.42 0.05 47 1 -0.05 -0.05 0.03 -0.06 0.14 0.03 -0.08 0.42 0.04 48 1 0.06 0.01 -0.02 0.05 -0.09 -0.02 0.08 -0.45 -0.04 31 32 33 A A A Frequencies -- 425.2911 447.2329 465.7754 Red. masses -- 2.5067 5.5683 5.0299 Frc consts -- 0.2671 0.6562 0.6429 IR Inten -- 3.0960 0.4783 1.5542 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 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 0.01 -0.01 3 9 -0.05 -0.04 0.06 -0.02 0.02 0.03 -0.00 0.00 -0.01 4 8 -0.06 0.05 0.09 -0.06 -0.07 -0.00 -0.01 -0.00 -0.03 5 7 -0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 -0.00 -0.00 6 7 0.00 0.04 0.01 0.20 0.03 0.13 0.04 -0.12 -0.01 7 7 -0.02 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.00 -0.00 8 7 0.00 0.04 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 9 7 -0.00 -0.01 -0.00 -0.06 0.00 -0.03 0.02 -0.11 -0.01 10 6 0.01 -0.03 0.08 0.01 -0.03 0.05 0.01 0.01 -0.00 11 6 0.03 -0.07 -0.02 0.13 0.01 -0.01 0.01 0.02 0.04 12 6 0.18 0.10 0.00 -0.04 -0.02 0.05 -0.02 -0.01 0.01 13 6 0.01 -0.03 0.03 -0.00 0.01 0.02 0.01 -0.01 -0.01 14 6 -0.00 -0.07 -0.05 -0.02 -0.00 -0.01 0.01 0.05 0.05 15 6 0.01 -0.04 -0.00 0.13 0.04 -0.01 0.03 -0.06 -0.00 16 6 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 17 6 0.03 -0.04 0.01 -0.01 0.12 0.04 -0.00 0.02 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 -0.05 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.00 22 6 0.01 -0.06 0.01 0.00 -0.00 0.20 0.02 -0.15 -0.01 23 6 -0.02 0.04 -0.05 0.01 -0.06 -0.04 -0.00 -0.01 0.00 24 6 -0.01 0.02 -0.01 -0.02 -0.01 -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 -0.01 28 6 -0.01 -0.01 -0.00 -0.08 -0.00 0.01 0.03 -0.18 -0.02 29 6 0.01 -0.02 -0.01 0.06 0.03 -0.09 0.04 -0.19 -0.02 30 6 -0.00 0.01 0.00 -0.01 -0.02 0.03 -0.02 0.11 0.01 31 6 -0.00 0.02 0.01 0.03 -0.03 0.14 -0.06 0.29 0.04 32 1 0.04 -0.10 -0.03 0.21 -0.03 0.04 -0.00 0.05 0.05 33 1 0.16 0.31 -0.44 -0.04 -0.07 0.17 -0.02 -0.04 0.10 34 1 0.58 0.23 0.21 -0.17 -0.01 0.01 -0.10 -0.04 -0.04 35 1 -0.00 -0.09 -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 0.05 0.04 37 1 -0.04 -0.09 -0.06 -0.11 -0.05 -0.04 0.03 0.05 0.02 38 1 -0.16 0.03 0.11 -0.08 -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 0.05 0.00 40 1 -0.04 -0.00 -0.09 -0.05 0.12 -0.01 0.01 0.04 0.03 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 -0.02 0.32 0.01 -0.14 0.00 44 1 0.06 0.02 -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 0.03 -0.21 -0.03 46 1 0.00 -0.01 -0.02 0.03 0.05 -0.27 0.04 -0.19 -0.03 47 1 -0.01 -0.02 0.00 -0.13 0.01 0.07 0.09 -0.48 -0.05 48 1 0.02 -0.04 -0.01 0.18 0.08 -0.07 0.10 -0.48 -0.05 34 35 36 A A A Frequencies -- 478.3737 517.1345 528.5665 Red. masses -- 3.0392 6.1757 4.7296 Frc consts -- 0.4098 0.9731 0.7785 IR Inten -- 11.9460 6.9007 17.8830 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.02 2 9 0.02 -0.04 -0.01 0.22 -0.00 0.23 -0.02 -0.04 0.09 3 9 0.00 -0.02 0.00 -0.16 -0.04 0.02 0.18 0.03 0.02 4 8 0.00 -0.03 -0.00 0.07 0.01 -0.02 0.08 0.03 0.13 5 7 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.02 6 7 0.03 -0.01 0.02 -0.00 -0.02 -0.01 0.05 -0.06 0.05 7 7 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.00 0.03 8 7 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 9 7 -0.01 -0.01 -0.00 0.01 -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 -0.03 12 6 -0.02 -0.00 0.04 -0.04 -0.03 -0.03 0.00 -0.01 -0.15 13 6 -0.05 0.19 0.05 -0.06 -0.04 0.11 -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 -0.04 0.19 -0.06 -0.01 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 -0.14 -0.04 0.02 0.05 -0.18 -0.03 -0.03 0.07 20 6 -0.02 0.09 0.02 -0.02 0.06 -0.24 -0.07 0.01 -0.10 21 6 -0.00 -0.02 -0.02 0.01 0.00 0.01 -0.00 0.01 0.02 22 6 0.01 -0.00 0.03 -0.00 0.01 -0.01 0.02 0.03 0.06 23 6 -0.02 0.11 0.02 -0.05 0.05 -0.25 0.11 0.02 0.04 24 6 -0.00 0.02 -0.02 -0.00 0.01 0.00 0.02 0.03 -0.03 25 6 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 26 6 -0.01 0.00 -0.01 -0.00 0.01 0.00 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 -0.00 0.00 0.01 0.01 0.02 -0.04 28 6 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.02 -0.02 -0.00 29 6 0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.02 -0.02 -0.04 30 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 31 6 -0.00 0.01 0.02 -0.00 0.01 -0.00 -0.03 0.03 0.05 32 1 0.00 -0.01 -0.04 -0.01 0.05 -0.03 -0.03 -0.02 -0.01 33 1 -0.02 -0.03 0.16 -0.04 -0.06 0.08 0.04 0.00 -0.58 34 1 -0.13 -0.02 -0.00 -0.12 -0.07 -0.08 0.36 0.08 0.02 35 1 0.01 -0.07 -0.05 -0.00 -0.04 -0.02 0.03 -0.02 0.01 36 1 0.01 -0.07 -0.01 -0.00 -0.02 0.01 0.02 -0.04 -0.07 37 1 0.02 -0.01 0.03 -0.01 0.01 0.04 -0.00 0.01 0.03 38 1 -0.19 -0.10 -0.21 0.34 0.09 0.14 0.18 0.06 0.18 39 1 0.12 -0.55 -0.13 0.08 -0.04 0.24 -0.02 0.00 -0.07 40 1 0.11 -0.54 -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 -0.01 0.01 -0.03 -0.02 45 1 -0.02 -0.01 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.02 46 1 0.00 -0.00 -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 -0.02 -0.01 -0.00 -0.02 0.00 0.07 -0.03 -0.04 37 38 39 A A A Frequencies -- 540.6593 552.0954 568.5470 Red. masses -- 8.8678 1.2136 4.8341 Frc consts -- 1.5273 0.2179 0.9206 IR Inten -- 11.7720 155.1737 18.0037 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 0.03 -0.08 3 9 0.02 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.03 4 8 0.01 0.00 0.01 -0.04 0.00 -0.04 0.01 -0.04 -0.00 5 7 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 6 7 0.04 -0.00 0.04 0.00 0.01 0.01 0.00 -0.01 -0.03 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 0.00 0.00 0.04 -0.11 -0.01 10 6 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.02 11 6 0.01 0.00 -0.01 -0.01 -0.02 0.02 0.03 0.06 -0.08 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 -0.02 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 0.18 -0.02 16 6 -0.01 0.01 0.01 -0.03 0.03 -0.01 -0.06 -0.04 -0.04 17 6 -0.01 0.00 -0.02 0.03 -0.03 0.00 0.07 -0.01 0.05 18 6 -0.08 -0.04 0.12 0.00 0.01 0.01 0.01 -0.11 -0.03 19 6 -0.00 -0.01 0.01 -0.02 -0.02 0.01 -0.07 -0.01 0.01 20 6 -0.01 0.00 -0.01 0.02 0.01 0.02 0.07 0.01 0.05 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 22 6 0.07 0.00 0.14 0.01 -0.01 0.01 -0.03 0.09 -0.02 23 6 0.01 -0.00 0.00 -0.00 0.02 0.01 -0.00 0.01 0.00 24 6 -0.25 -0.06 0.10 0.00 -0.00 -0.00 0.01 -0.12 -0.01 25 6 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 26 6 -0.26 -0.05 -0.01 0.00 -0.01 -0.00 -0.03 0.08 0.01 27 6 -0.17 -0.05 0.15 0.00 -0.01 -0.01 -0.03 0.10 0.02 28 6 -0.24 -0.05 -0.04 0.00 0.01 -0.00 0.00 -0.07 -0.00 29 6 -0.13 -0.04 0.16 0.00 0.01 -0.00 0.01 -0.07 0.01 30 6 0.09 0.02 -0.05 -0.00 0.01 0.00 0.05 -0.21 -0.02 31 6 0.28 0.07 -0.06 0.00 -0.02 0.01 -0.06 0.33 0.01 32 1 0.02 -0.01 0.00 -0.01 -0.02 0.02 0.07 0.01 -0.08 33 1 0.00 -0.00 -0.06 -0.00 -0.01 0.02 -0.01 0.02 0.06 34 1 0.04 0.00 0.00 -0.02 -0.02 -0.03 -0.03 0.01 0.01 35 1 -0.01 -0.02 -0.02 0.01 0.04 0.04 -0.01 -0.18 -0.14 36 1 -0.01 0.01 0.01 0.01 0.01 -0.02 -0.04 -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 0.74 0.26 0.58 0.23 0.03 0.09 39 1 -0.00 -0.00 -0.01 0.06 -0.02 0.04 0.08 0.01 0.08 40 1 -0.01 -0.02 -0.01 -0.01 -0.08 -0.01 -0.09 0.02 -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 0.17 -0.04 44 1 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.00 0.00 0.01 45 1 -0.17 -0.03 -0.00 0.00 -0.01 -0.00 -0.09 0.42 0.05 46 1 -0.12 -0.03 0.07 0.00 -0.01 -0.01 -0.08 0.41 0.05 47 1 -0.37 -0.09 0.15 0.00 0.01 -0.00 -0.06 0.22 0.04 48 1 -0.34 -0.08 0.13 0.00 0.01 -0.00 -0.06 0.21 0.04 40 41 42 A A A Frequencies -- 574.5245 578.6165 609.6263 Red. masses -- 7.1157 4.2954 4.5626 Frc consts -- 1.3838 0.8473 0.9990 IR Inten -- 0.5659 6.4982 13.7149 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 0.10 2 9 -0.00 -0.00 0.01 0.02 0.04 -0.09 -0.05 -0.04 0.10 3 9 -0.01 -0.00 -0.01 0.01 -0.02 0.05 -0.01 0.02 -0.07 4 8 -0.00 0.00 -0.00 0.04 -0.04 0.01 -0.12 -0.07 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 0.02 -0.07 -0.06 0.05 0.00 -0.11 7 7 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.02 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 -0.14 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 -0.04 0.08 11 6 -0.02 -0.01 0.01 0.04 0.11 -0.12 0.13 -0.02 0.00 12 6 0.00 0.00 0.01 -0.01 0.02 0.01 0.03 0.03 0.09 13 6 0.01 0.00 -0.00 -0.04 -0.03 0.05 0.06 0.04 -0.08 14 6 0.00 0.00 0.00 -0.00 -0.03 -0.06 0.01 -0.02 -0.02 15 6 -0.01 -0.02 -0.01 -0.02 0.22 -0.04 0.07 0.16 -0.05 16 6 0.01 -0.01 -0.00 -0.10 -0.07 -0.03 0.16 0.07 0.01 17 6 -0.00 -0.00 0.00 0.08 -0.00 0.06 -0.10 -0.01 -0.11 18 6 -0.01 0.01 -0.03 0.00 -0.06 -0.03 0.01 -0.06 -0.06 19 6 0.01 0.01 -0.00 -0.12 -0.01 0.02 0.18 0.03 -0.02 20 6 -0.00 -0.00 0.00 0.08 0.01 0.04 -0.12 -0.01 -0.05 21 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.02 22 6 -0.02 0.00 -0.04 -0.02 0.01 -0.03 -0.05 0.02 -0.06 23 6 -0.01 0.00 -0.00 0.01 0.02 -0.00 -0.02 -0.01 0.03 24 6 0.07 -0.02 0.12 -0.04 0.13 0.03 -0.02 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 0.13 -0.02 -0.02 0.02 -0.05 0.01 0.03 27 6 0.09 0.01 0.10 0.00 -0.04 0.02 -0.01 0.00 0.02 28 6 -0.14 -0.01 -0.21 -0.03 -0.00 -0.01 -0.05 -0.02 0.00 29 6 -0.05 0.01 -0.25 -0.02 0.01 0.00 -0.01 -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 0.21 0.02 0.51 0.06 -0.18 -0.01 0.02 -0.00 -0.04 32 1 -0.02 0.00 0.01 0.08 0.05 -0.11 0.23 -0.09 0.05 33 1 0.00 0.00 0.02 -0.01 0.01 0.04 0.03 0.07 0.03 34 1 -0.01 -0.00 0.00 -0.03 0.02 0.01 0.07 0.12 0.14 35 1 0.01 0.02 0.02 -0.01 -0.24 -0.18 -0.04 -0.09 -0.10 36 1 0.01 -0.01 -0.02 -0.04 -0.07 0.04 -0.06 0.10 0.10 37 1 0.02 0.01 0.00 -0.07 -0.01 0.13 -0.09 -0.07 -0.07 38 1 -0.04 -0.01 -0.03 0.15 -0.02 -0.04 0.33 0.08 0.39 39 1 -0.01 0.00 -0.00 0.11 0.01 0.11 -0.16 0.01 -0.17 40 1 0.02 0.01 0.01 -0.18 0.03 -0.03 0.30 -0.01 0.08 41 1 0.00 0.00 0.00 0.14 0.02 0.03 -0.23 -0.03 -0.02 42 1 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.00 -0.03 -0.03 43 1 0.03 -0.01 -0.07 -0.01 0.26 -0.05 0.00 0.19 -0.11 44 1 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.02 0.01 45 1 0.24 0.08 0.15 0.07 -0.34 -0.02 -0.02 -0.07 0.02 46 1 -0.04 0.01 0.27 0.06 -0.33 -0.01 0.00 -0.05 0.01 47 1 -0.03 0.07 -0.37 0.03 -0.31 -0.04 -0.05 -0.10 0.01 48 1 -0.25 0.02 -0.27 0.01 -0.28 -0.03 -0.03 -0.09 0.00 43 44 45 A A A Frequencies -- 610.5940 626.5765 637.6229 Red. masses -- 5.5093 5.5832 3.6758 Frc consts -- 1.2102 1.2915 0.8805 IR Inten -- 6.3961 12.4234 13.9140 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.01 0.07 -0.05 0.01 0.11 -0.01 -0.01 -0.01 2 9 0.03 -0.05 -0.05 0.02 0.04 0.00 -0.01 0.02 -0.00 3 9 -0.00 0.05 0.04 0.12 -0.01 0.03 -0.05 -0.04 -0.02 4 8 0.04 0.07 0.02 0.04 -0.00 -0.01 -0.00 0.05 0.02 5 7 -0.03 -0.04 -0.02 0.01 0.02 0.02 -0.05 -0.07 -0.05 6 7 0.03 0.02 -0.10 0.08 0.04 -0.13 -0.00 0.00 -0.01 7 7 0.03 0.06 0.06 -0.01 -0.02 -0.01 0.05 0.08 0.07 8 7 -0.04 -0.00 -0.03 0.01 0.00 0.01 -0.04 -0.02 -0.04 9 7 0.03 0.01 -0.01 0.05 0.01 -0.01 0.00 0.00 0.00 10 6 0.02 -0.11 -0.06 0.01 0.04 -0.00 0.00 -0.10 -0.04 11 6 0.14 -0.03 0.08 0.13 0.05 0.01 0.03 -0.07 0.06 12 6 -0.02 -0.11 -0.15 0.00 0.02 0.01 -0.02 -0.11 -0.12 13 6 -0.01 -0.09 0.01 -0.12 0.02 -0.00 0.04 0.02 0.02 14 6 0.00 0.06 0.06 0.03 0.04 0.06 -0.01 0.01 0.02 15 6 0.10 -0.01 -0.02 0.17 -0.21 -0.11 -0.00 0.09 0.04 16 6 -0.13 0.31 0.08 -0.09 -0.15 0.01 0.04 -0.02 -0.02 17 6 0.03 -0.01 0.03 -0.07 0.06 -0.04 0.02 0.11 0.07 18 6 -0.02 0.03 -0.05 -0.02 0.16 -0.03 0.01 -0.06 -0.01 19 6 -0.06 -0.02 0.01 -0.11 -0.07 0.03 0.05 -0.07 -0.04 20 6 0.03 0.05 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 -0.04 -0.01 -0.07 -0.04 -0.05 -0.07 -0.01 0.01 -0.01 23 6 0.07 -0.26 -0.07 0.02 0.22 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 -0.00 -0.02 0.01 -0.00 0.01 -0.03 -0.01 -0.02 26 6 -0.04 -0.02 0.03 -0.05 -0.06 0.03 -0.01 0.02 0.01 27 6 -0.00 -0.01 0.02 -0.00 -0.03 0.02 0.00 0.01 0.00 28 6 -0.05 -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 0.02 0.01 -0.03 0.02 0.02 -0.05 -0.00 -0.00 -0.00 32 1 0.16 0.00 0.12 0.17 0.06 0.05 0.04 -0.05 0.09 33 1 -0.01 -0.09 -0.28 0.00 0.00 0.08 -0.03 -0.06 -0.23 34 1 0.11 -0.11 -0.11 -0.05 -0.01 -0.02 0.08 -0.10 -0.08 35 1 -0.06 0.11 0.04 -0.00 -0.02 -0.01 -0.04 0.12 0.06 36 1 -0.06 0.24 0.16 -0.01 0.07 0.13 -0.03 0.13 0.03 37 1 -0.07 -0.03 -0.13 -0.00 0.03 0.07 -0.03 -0.05 -0.16 38 1 -0.21 0.01 0.02 0.04 -0.01 -0.09 -0.20 -0.00 0.04 39 1 0.04 0.05 0.07 0.00 -0.04 -0.02 0.04 -0.03 0.02 40 1 -0.10 -0.07 -0.05 -0.22 -0.18 -0.13 0.16 -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 -0.03 -0.13 0.11 -0.35 -0.18 -0.04 0.15 0.01 44 1 -0.03 -0.03 -0.05 0.01 0.00 0.01 -0.04 -0.04 -0.05 45 1 -0.03 0.01 0.03 -0.08 0.08 0.04 0.01 -0.03 0.00 46 1 -0.01 0.01 0.03 -0.02 0.08 0.03 0.01 -0.03 0.00 47 1 -0.06 0.02 0.02 -0.12 0.15 0.05 0.01 -0.06 -0.01 48 1 -0.05 0.02 0.01 -0.08 0.14 0.03 0.01 -0.05 -0.01 46 47 48 A A A Frequencies -- 661.7230 668.3657 686.6726 Red. masses -- 7.5088 4.1655 4.3769 Frc consts -- 1.9372 1.0963 1.2160 IR Inten -- 0.3396 20.5527 9.0458 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 -0.03 -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 -0.02 7 7 -0.01 -0.01 -0.01 -0.11 -0.06 -0.07 0.05 0.04 0.04 8 7 0.01 0.01 0.01 0.05 0.15 0.09 0.07 0.07 0.08 9 7 0.02 -0.00 0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 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 -0.01 -0.08 13 6 -0.00 0.00 0.00 0.01 -0.04 -0.00 0.04 0.00 -0.00 14 6 -0.00 -0.01 -0.01 -0.00 0.00 0.02 -0.01 0.00 -0.02 15 6 -0.02 0.00 0.04 0.01 0.04 0.03 -0.03 0.11 -0.04 16 6 -0.00 -0.01 -0.00 -0.02 0.04 0.01 0.06 0.03 -0.01 17 6 0.00 -0.00 0.00 0.01 0.04 0.02 0.06 0.02 0.02 18 6 0.01 -0.03 0.02 0.01 -0.08 -0.02 -0.05 0.29 0.05 19 6 -0.01 0.00 0.00 -0.01 -0.03 -0.01 0.07 0.02 -0.02 20 6 0.00 0.00 0.00 0.03 -0.04 0.01 0.05 -0.01 0.06 21 6 -0.02 -0.01 -0.02 -0.14 -0.10 -0.15 -0.04 -0.05 -0.04 22 6 0.01 0.00 0.05 -0.01 0.01 -0.01 0.02 -0.06 0.01 23 6 0.00 -0.00 -0.00 -0.02 0.05 0.01 -0.03 -0.00 0.00 24 6 0.03 0.00 0.07 -0.00 -0.00 -0.00 -0.01 0.04 0.00 25 6 -0.00 0.00 -0.00 -0.04 0.01 -0.03 -0.05 -0.08 -0.06 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 0.06 -0.25 -0.01 -0.02 0.01 -0.01 0.06 0.00 30 6 -0.03 0.01 -0.06 -0.00 0.02 0.00 0.02 -0.09 -0.01 31 6 -0.14 0.00 -0.28 0.01 -0.00 0.02 -0.01 0.01 -0.01 32 1 -0.03 -0.01 -0.01 0.03 -0.04 0.08 -0.01 0.01 -0.04 33 1 0.01 -0.02 0.01 0.09 -0.26 -0.07 -0.04 -0.04 -0.24 34 1 -0.00 -0.01 -0.00 0.06 -0.14 -0.06 0.07 0.03 -0.01 35 1 -0.01 0.00 -0.01 -0.03 0.11 0.06 0.02 -0.08 -0.04 36 1 -0.01 -0.00 -0.01 -0.03 0.12 0.03 0.01 -0.07 -0.03 37 1 -0.00 -0.01 -0.02 -0.02 -0.05 -0.15 -0.00 0.04 0.12 38 1 -0.00 0.00 -0.00 -0.08 0.02 0.06 0.02 -0.02 0.04 39 1 0.00 -0.00 0.00 0.02 0.02 0.03 0.04 0.01 0.01 40 1 -0.01 0.01 0.00 0.01 -0.13 -0.03 0.17 -0.00 0.06 41 1 0.00 0.01 0.00 0.07 -0.10 -0.02 0.11 0.00 0.04 42 1 -0.05 -0.04 -0.05 -0.43 -0.34 -0.41 -0.11 -0.15 -0.13 43 1 -0.06 0.02 0.11 -0.03 0.17 0.00 0.09 -0.45 -0.03 44 1 -0.00 -0.00 -0.01 -0.08 -0.06 -0.11 -0.17 -0.22 -0.19 45 1 -0.10 -0.06 0.29 0.01 -0.03 -0.02 -0.02 0.07 0.01 46 1 0.33 0.05 0.09 -0.02 -0.02 -0.00 -0.00 0.05 -0.00 47 1 -0.26 -0.07 -0.06 0.03 -0.07 -0.01 -0.07 0.29 0.03 48 1 0.16 0.04 -0.25 0.00 -0.07 0.01 -0.05 0.28 0.02 49 50 51 A A A Frequencies -- 692.1279 710.9132 717.6480 Red. masses -- 4.0822 4.6803 3.6514 Frc consts -- 1.1522 1.3937 1.1080 IR Inten -- 30.1418 14.5932 1.2137 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.01 -0.01 0.02 2 9 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.00 0.02 0.01 3 9 -0.02 -0.01 -0.01 0.10 0.02 0.02 -0.01 0.00 0.00 4 8 -0.00 0.01 0.01 0.02 0.03 -0.08 0.01 0.04 -0.02 5 7 0.08 0.06 0.08 -0.02 -0.04 -0.03 0.01 -0.03 -0.00 6 7 0.02 -0.09 -0.01 -0.07 -0.12 0.06 0.04 -0.00 -0.04 7 7 -0.15 -0.14 -0.13 0.01 0.03 0.01 -0.02 0.03 0.01 8 7 -0.14 -0.12 -0.14 -0.00 0.03 0.01 -0.03 0.03 -0.01 9 7 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.01 -0.00 -0.01 10 6 -0.03 -0.02 -0.02 0.14 -0.03 0.03 0.01 -0.03 -0.02 11 6 -0.01 0.00 -0.00 0.13 -0.06 0.03 -0.01 -0.10 0.07 12 6 0.03 -0.06 -0.02 0.09 0.03 0.14 0.06 -0.11 -0.03 13 6 0.02 -0.03 -0.01 -0.01 -0.10 -0.00 -0.06 0.27 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 0.08 0.00 -0.07 0.16 0.19 0.03 0.07 -0.02 16 6 0.01 0.03 0.00 -0.08 0.05 0.03 0.04 -0.21 -0.05 17 6 0.02 0.02 0.01 -0.11 0.00 0.01 0.03 -0.08 -0.02 18 6 -0.02 0.12 0.02 -0.07 0.11 -0.02 0.01 0.03 0.00 19 6 0.02 -0.01 -0.01 -0.06 -0.04 0.00 -0.03 0.06 0.02 20 6 0.03 -0.02 0.02 -0.08 -0.04 -0.09 -0.02 0.12 0.03 21 6 0.03 0.07 0.04 0.00 0.01 -0.01 -0.00 0.03 -0.01 22 6 0.01 -0.03 0.00 0.02 -0.09 -0.04 0.01 -0.08 -0.01 23 6 -0.02 0.02 0.01 0.03 0.05 0.00 0.02 -0.11 -0.03 24 6 -0.00 0.02 0.00 -0.02 0.06 0.01 -0.01 0.05 0.00 25 6 0.12 0.18 0.14 -0.03 -0.00 -0.02 -0.03 0.02 -0.01 26 6 0.01 -0.04 -0.00 0.04 -0.06 -0.01 -0.00 -0.03 0.00 27 6 0.01 -0.04 -0.00 0.03 -0.07 0.01 -0.00 -0.05 -0.01 28 6 -0.01 0.03 0.00 0.02 0.06 -0.00 -0.02 0.03 0.01 29 6 -0.00 0.03 0.00 -0.00 0.05 0.01 -0.02 0.03 0.01 30 6 0.01 -0.04 -0.00 0.02 -0.09 -0.01 0.01 -0.07 -0.00 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 -0.06 -0.04 0.04 -0.05 0.14 33 1 0.06 -0.15 -0.08 0.04 0.12 0.36 0.05 -0.11 0.04 34 1 0.06 -0.06 -0.01 -0.08 0.01 0.08 0.01 -0.16 -0.07 35 1 -0.01 0.00 -0.00 -0.11 -0.05 -0.14 -0.01 0.18 0.13 36 1 -0.01 0.02 0.01 -0.11 0.19 0.19 0.01 0.09 -0.04 37 1 -0.01 -0.00 -0.01 -0.11 -0.13 -0.20 0.02 -0.06 -0.19 38 1 0.03 0.02 0.06 -0.01 0.03 0.01 -0.08 0.02 0.01 39 1 0.02 0.04 0.02 -0.12 0.07 0.02 0.09 -0.34 -0.08 40 1 0.06 -0.04 0.01 -0.15 -0.14 -0.12 -0.09 0.35 0.08 41 1 0.05 -0.02 0.01 -0.15 -0.02 -0.06 0.02 -0.06 -0.01 42 1 0.09 0.20 0.14 0.00 0.01 -0.01 -0.03 0.06 -0.01 43 1 0.03 -0.14 -0.01 -0.09 0.36 0.03 -0.10 0.52 0.05 44 1 0.40 0.48 0.42 -0.06 -0.04 -0.05 -0.02 0.01 -0.02 45 1 -0.00 0.02 0.00 0.06 -0.05 -0.01 -0.01 -0.09 -0.00 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 0.01 0.19 -0.01 -0.03 0.09 0.02 48 1 -0.02 0.12 0.01 -0.04 0.20 0.02 -0.03 0.11 0.01 52 53 54 A A A Frequencies -- 724.8653 752.1904 761.4366 Red. masses -- 1.8036 7.3187 3.0096 Frc consts -- 0.5584 2.4397 1.0281 IR Inten -- 53.2801 3.7461 32.4056 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.02 0.01 0.00 0.02 0.00 0.00 -0.00 2 9 -0.00 -0.01 0.01 -0.04 0.04 -0.21 0.00 -0.00 0.01 3 9 -0.02 -0.00 -0.00 0.18 0.04 0.01 -0.01 -0.00 -0.00 4 8 -0.00 -0.01 0.02 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 0.06 -0.01 0.02 0.02 -0.02 -0.02 0.05 0.01 7 7 0.01 -0.02 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 8 7 0.01 -0.02 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 9 7 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 10 6 -0.03 0.02 0.00 -0.02 -0.00 -0.02 0.00 -0.01 0.00 11 6 -0.04 0.03 -0.02 -0.08 0.04 -0.03 0.01 0.03 -0.02 12 6 -0.05 0.05 -0.02 0.00 -0.07 -0.06 0.03 -0.04 0.01 13 6 0.02 -0.07 -0.02 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 -0.07 -0.05 -0.00 -0.02 -0.08 0.00 -0.03 0.01 16 6 -0.00 0.05 0.01 0.08 0.02 -0.03 -0.00 -0.00 0.00 17 6 0.02 0.02 -0.00 -0.32 -0.17 0.38 0.01 0.01 -0.01 18 6 0.01 -0.02 0.01 0.01 -0.01 0.02 0.03 -0.17 -0.02 19 6 0.01 -0.01 -0.00 0.18 0.08 -0.14 -0.00 -0.00 0.00 20 6 0.02 -0.03 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 0.02 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 0.20 0.02 25 6 0.02 -0.01 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 26 6 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 0.02 -0.07 -0.01 27 6 0.01 -0.05 -0.01 0.00 -0.00 -0.00 0.01 -0.07 -0.01 28 6 -0.02 0.04 0.01 -0.01 0.01 -0.00 -0.02 0.11 0.01 29 6 -0.01 0.05 0.00 0.00 0.01 -0.00 -0.02 0.11 0.01 30 6 0.02 -0.09 -0.01 0.00 -0.01 -0.00 0.04 -0.19 -0.02 31 6 -0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.06 0.01 32 1 -0.03 0.03 -0.01 -0.05 0.05 -0.00 -0.00 0.01 -0.04 33 1 -0.04 0.03 -0.07 0.02 -0.11 -0.10 0.03 -0.04 0.00 34 1 -0.01 0.06 -0.00 0.04 -0.09 -0.05 0.03 -0.04 0.01 35 1 0.04 -0.01 0.03 0.05 0.02 0.07 -0.00 -0.04 -0.03 36 1 0.04 -0.08 -0.06 0.05 -0.11 -0.10 -0.01 0.00 0.04 37 1 0.04 0.05 0.09 0.06 0.08 0.13 -0.01 0.02 0.05 38 1 0.02 -0.01 -0.03 0.06 0.00 0.05 0.01 -0.01 0.01 39 1 -0.00 0.10 0.01 -0.31 -0.14 0.41 0.01 -0.00 -0.02 40 1 0.04 -0.08 -0.00 0.25 0.07 -0.09 -0.00 0.00 0.01 41 1 0.02 0.03 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 0.88 0.11 -0.01 0.02 0.03 0.12 -0.62 -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 -0.16 -0.02 -0.00 -0.03 -0.01 0.09 -0.43 -0.04 46 1 0.02 -0.10 -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 0.04 0.00 48 1 -0.02 0.12 0.01 0.01 0.01 -0.00 -0.01 0.03 0.00 55 56 57 A A A Frequencies -- 769.4120 771.5625 783.3722 Red. masses -- 4.6220 2.9396 6.6845 Frc consts -- 1.6121 1.0311 2.4169 IR Inten -- 2.9800 15.8681 8.8391 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.01 -0.03 -0.01 0.01 -0.05 -0.06 -0.01 -0.01 2 9 -0.01 0.01 -0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 3 9 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 4 8 0.02 0.04 -0.01 -0.04 -0.06 0.09 -0.00 -0.01 0.00 5 7 -0.02 0.14 0.03 0.02 -0.00 0.01 0.00 -0.03 -0.01 6 7 -0.01 -0.01 0.02 -0.08 0.00 0.08 0.01 -0.01 0.11 7 7 0.04 -0.10 -0.01 -0.01 0.00 -0.00 -0.01 0.02 0.00 8 7 0.07 -0.09 0.01 -0.01 0.01 -0.00 -0.01 0.02 -0.00 9 7 0.02 0.00 -0.01 -0.01 -0.00 0.00 0.19 0.05 -0.09 10 6 -0.04 0.03 -0.01 -0.03 -0.01 0.01 -0.00 0.00 0.00 11 6 0.10 -0.12 0.10 0.17 0.14 -0.09 -0.07 0.02 -0.02 12 6 -0.24 0.26 -0.16 -0.02 -0.08 -0.07 0.05 -0.04 0.04 13 6 -0.01 0.06 0.04 -0.02 0.07 0.02 0.00 -0.02 -0.01 14 6 0.03 -0.08 -0.05 0.04 0.07 0.01 -0.02 0.00 -0.01 15 6 0.03 0.03 0.11 0.00 -0.12 0.14 -0.03 -0.01 0.06 16 6 0.02 -0.03 -0.01 0.03 -0.03 -0.01 -0.00 0.01 0.00 17 6 -0.03 -0.02 0.06 0.00 0.00 -0.00 0.00 -0.01 -0.00 18 6 0.02 -0.03 -0.04 -0.04 0.01 -0.05 0.15 0.05 -0.07 19 6 0.02 0.02 -0.02 0.03 0.02 -0.00 0.00 -0.00 -0.00 20 6 -0.01 0.03 0.02 -0.01 0.04 0.02 0.00 -0.02 -0.00 21 6 -0.01 -0.07 0.07 -0.00 0.01 -0.00 0.00 0.01 -0.01 22 6 0.00 0.04 -0.04 0.01 -0.02 -0.06 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 0.04 -0.01 0.00 -0.02 0.00 0.19 0.04 -0.08 25 6 0.09 -0.07 0.03 -0.01 0.01 -0.00 -0.02 0.01 -0.00 26 6 0.00 -0.01 0.03 0.01 0.01 0.00 0.01 -0.03 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 0.02 0.03 0.02 -0.01 -0.01 0.01 -0.03 0.23 29 6 -0.03 0.01 -0.01 0.00 -0.01 0.00 -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 0.11 -0.17 0.08 0.09 -0.02 -0.27 -0.12 0.04 -0.05 33 1 -0.24 0.24 -0.16 0.00 -0.12 -0.22 0.05 -0.04 0.03 34 1 -0.20 0.29 -0.13 0.09 -0.07 -0.03 0.04 -0.05 0.03 35 1 -0.08 0.02 -0.08 -0.08 -0.37 -0.34 0.03 -0.00 0.03 36 1 -0.06 0.14 0.07 -0.13 0.09 0.39 0.03 -0.09 -0.08 37 1 -0.06 -0.20 -0.33 -0.17 0.05 0.27 0.03 0.05 0.08 38 1 -0.02 0.03 -0.03 0.08 -0.03 0.07 0.01 -0.01 -0.01 39 1 0.02 -0.17 0.04 0.05 -0.17 -0.03 -0.02 0.08 0.02 40 1 0.02 0.07 0.01 0.05 0.08 0.04 0.01 -0.03 -0.01 41 1 0.07 -0.12 -0.03 0.04 -0.17 -0.03 -0.02 0.09 0.02 42 1 0.04 -0.18 0.03 -0.02 0.01 -0.01 -0.00 0.03 -0.00 43 1 0.05 -0.17 -0.07 -0.04 0.21 -0.03 -0.02 0.00 -0.03 44 1 0.10 -0.03 0.08 0.00 0.02 0.00 -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 -0.09 0.02 -0.01 0.04 0.03 -0.43 -0.09 0.11 47 1 0.01 0.00 0.01 0.03 -0.00 -0.02 0.11 0.02 0.10 48 1 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.16 58 59 60 A A A Frequencies -- 823.1234 833.1209 840.9183 Red. masses -- 1.4256 1.4176 1.3886 Frc consts -- 0.5691 0.5797 0.5785 IR Inten -- 2.3029 76.9566 14.1330 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 0.04 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 -0.01 0.08 0.02 0.03 -0.13 -0.03 0.00 -0.00 -0.00 20 6 0.03 -0.10 -0.02 0.02 -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 -0.00 -0.00 0.01 0.00 23 6 -0.01 0.04 0.01 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.08 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 -0.11 -0.01 27 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.02 0.00 28 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.09 -0.01 29 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.04 0.00 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 -0.04 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 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 0.12 0.03 -0.00 0.00 0.00 40 1 0.11 -0.48 -0.12 -0.17 0.81 0.20 -0.00 0.00 0.00 41 1 -0.13 0.67 0.17 -0.09 0.44 0.11 -0.00 0.00 0.00 42 1 -0.03 -0.02 -0.02 0.03 0.04 0.04 -0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.05 0.01 44 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 45 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.13 0.65 0.07 46 1 0.01 -0.00 0.00 0.00 0.00 0.00 0.04 -0.22 -0.02 47 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.13 0.63 0.06 48 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.04 -0.22 -0.02 61 62 63 A A A Frequencies -- 844.0107 860.5813 878.0216 Red. masses -- 1.3762 1.5750 4.9786 Frc consts -- 0.5776 0.6872 2.2613 IR Inten -- 17.6340 31.2271 45.4563 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 0.03 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 14 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 15 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.03 -0.00 0.08 16 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 18 6 0.00 -0.00 -0.00 0.02 -0.07 -0.01 0.14 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 -0.11 -0.10 -0.00 -0.00 0.00 0.01 0.00 -0.01 22 6 0.00 0.00 -0.00 -0.00 0.02 0.00 0.35 0.08 -0.11 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.00 0.00 0.00 -0.02 0.12 0.01 0.04 0.01 -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 0.00 -0.01 31 6 -0.00 -0.00 0.00 0.01 -0.03 -0.00 -0.01 -0.00 0.01 32 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.11 0.06 0.00 33 1 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 34 1 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.01 0.04 35 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.05 0.08 36 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.13 -0.18 37 1 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.06 0.03 0.01 38 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.00 -0.03 39 1 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 40 1 0.02 -0.07 -0.01 -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 0.62 0.57 0.00 0.00 0.00 -0.00 0.00 -0.01 43 1 0.00 0.00 -0.00 0.01 -0.04 -0.01 0.60 0.14 -0.30 44 1 0.05 0.07 0.06 0.00 0.00 0.00 -0.01 -0.01 -0.01 45 1 0.00 0.00 -0.00 -0.02 0.08 0.01 0.04 0.01 -0.09 46 1 0.00 -0.00 0.00 -0.12 0.59 0.06 0.06 -0.01 0.11 47 1 -0.00 0.00 0.00 -0.02 0.10 0.01 -0.20 -0.05 0.00 48 1 -0.00 -0.00 0.00 -0.15 0.73 0.08 -0.15 -0.06 0.15 64 65 66 A A A Frequencies -- 885.8120 919.4341 924.2399 Red. masses -- 1.3820 2.5748 4.9878 Frc consts -- 0.6389 1.2824 2.5103 IR Inten -- 6.4882 19.4493 3.4218 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 0.03 -0.12 0.00 -0.23 7 7 0.02 0.02 0.01 0.04 0.02 -0.06 0.01 0.01 -0.02 8 7 0.01 0.02 0.02 -0.02 0.00 0.01 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 10 6 -0.00 -0.00 -0.00 -0.13 -0.04 -0.02 -0.02 -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 0.04 13 6 0.00 -0.00 -0.00 -0.04 0.01 -0.00 -0.01 0.01 0.00 14 6 -0.00 0.00 0.00 0.02 0.01 0.03 0.04 0.03 0.02 15 6 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.02 -0.01 -0.04 16 6 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.00 -0.01 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.02 0.00 -0.01 -0.16 -0.04 0.08 19 6 -0.00 -0.00 -0.00 0.04 0.01 -0.01 0.01 0.00 -0.00 20 6 0.00 -0.00 0.00 0.03 -0.01 0.03 0.01 -0.01 0.00 21 6 0.01 0.02 0.01 0.03 0.00 -0.04 0.01 -0.00 -0.01 22 6 0.00 0.00 -0.00 -0.05 -0.01 -0.04 0.32 0.04 0.26 23 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.07 -0.02 0.03 25 6 -0.09 -0.11 -0.10 -0.01 0.00 0.02 -0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.04 0.00 0.07 27 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 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 0.01 -0.12 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 32 1 -0.00 0.00 0.00 0.05 -0.09 -0.02 0.02 -0.12 -0.09 33 1 -0.00 0.00 -0.02 -0.07 0.02 -0.47 -0.03 0.02 -0.12 34 1 0.02 0.01 0.02 0.40 0.26 0.54 0.10 0.07 0.13 35 1 -0.00 0.00 0.00 -0.04 0.02 -0.01 -0.06 -0.10 -0.13 36 1 0.00 0.00 -0.00 -0.03 0.09 0.11 -0.07 0.13 0.24 37 1 0.00 0.00 -0.00 -0.04 -0.03 -0.04 -0.10 -0.02 0.04 38 1 -0.00 0.00 -0.01 0.11 0.06 -0.12 0.01 0.01 -0.02 39 1 -0.00 -0.00 -0.00 0.05 -0.03 0.06 0.01 -0.03 0.00 40 1 -0.00 0.00 -0.00 0.08 0.02 0.03 0.01 0.00 0.00 41 1 0.00 -0.00 0.00 0.07 0.05 0.02 0.01 0.04 0.01 42 1 -0.06 -0.07 -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 -0.02 -0.00 0.00 45 1 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.09 0.01 0.08 46 1 0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 0.00 -0.07 47 1 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.15 0.03 0.01 48 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.10 0.03 -0.12 67 68 69 A A A Frequencies -- 957.1568 965.9795 966.0223 Red. masses -- 1.3729 4.5363 1.3820 Frc consts -- 0.7411 2.4939 0.7599 IR Inten -- 3.0022 21.9187 2.1062 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.01 0.02 0.00 -0.03 0.00 0.00 -0.00 5 7 0.00 -0.01 -0.01 -0.07 -0.01 0.09 -0.01 -0.00 0.01 6 7 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 0.00 7 7 0.01 -0.00 -0.00 -0.13 0.11 0.00 -0.02 0.02 0.00 8 7 -0.03 0.02 0.01 0.31 -0.16 -0.10 0.05 -0.02 -0.02 9 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 -0.04 0.06 0.00 0.02 -0.04 0.01 0.00 -0.01 0.00 11 6 0.01 -0.00 0.02 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 12 6 0.01 -0.02 -0.00 -0.02 -0.03 0.04 -0.00 -0.00 0.01 13 6 -0.01 0.00 -0.00 0.01 0.02 0.00 0.00 0.00 0.00 14 6 0.01 -0.03 -0.01 -0.00 0.03 0.02 0.00 0.00 0.00 15 6 0.01 -0.00 0.02 -0.01 0.00 -0.02 -0.00 0.00 -0.00 16 6 -0.01 0.02 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 17 6 0.03 -0.12 -0.03 0.01 -0.04 -0.01 0.00 -0.01 -0.00 18 6 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 19 6 0.01 -0.02 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 20 6 -0.01 0.07 0.04 -0.01 0.02 0.02 -0.00 0.00 0.00 21 6 0.01 0.01 -0.02 -0.03 -0.11 0.15 -0.00 -0.02 0.02 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 0.01 -0.00 0.00 -0.01 -0.00 25 6 -0.00 -0.01 0.01 -0.04 0.18 -0.17 -0.01 0.03 -0.03 26 6 0.00 0.00 0.00 0.01 -0.05 -0.01 -0.02 0.11 0.01 27 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 28 6 0.00 0.00 0.00 -0.02 0.06 0.00 0.02 -0.12 -0.01 29 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 30 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.00 31 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 32 1 0.02 0.01 0.03 -0.00 -0.07 -0.05 -0.00 -0.01 -0.01 33 1 0.02 -0.04 -0.02 -0.03 0.02 -0.04 -0.00 0.00 -0.00 34 1 0.02 -0.05 -0.02 0.08 -0.03 0.08 0.01 -0.01 0.01 35 1 -0.02 0.02 -0.01 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 36 1 -0.01 0.04 0.00 -0.01 0.00 0.05 -0.00 0.00 0.01 37 1 -0.00 -0.06 -0.10 -0.02 0.05 0.10 -0.00 0.01 0.01 38 1 0.03 -0.01 -0.11 -0.08 -0.01 0.05 -0.01 -0.00 0.01 39 1 -0.22 0.78 0.14 -0.09 0.26 0.03 -0.01 0.04 0.00 40 1 -0.02 0.08 -0.01 -0.04 0.03 -0.03 -0.01 0.00 -0.00 41 1 0.13 -0.47 -0.10 0.03 -0.14 -0.02 0.00 -0.02 -0.00 42 1 0.02 -0.00 -0.02 -0.37 0.14 0.15 -0.06 0.02 0.02 43 1 -0.00 0.00 0.00 -0.00 0.02 0.00 0.01 -0.03 -0.01 44 1 0.01 -0.02 0.00 -0.26 0.28 -0.03 -0.04 0.04 -0.01 45 1 0.00 -0.00 0.00 -0.07 0.31 0.03 0.13 -0.63 -0.06 46 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.02 -0.00 47 1 0.01 0.00 0.00 0.06 -0.35 -0.04 -0.14 0.71 0.07 48 1 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.04 0.00 70 71 72 A A A Frequencies -- 980.8808 984.1673 986.8009 Red. masses -- 2.6405 1.3092 2.5327 Frc consts -- 1.4968 0.7471 1.4531 IR Inten -- 31.6945 0.1656 49.3318 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 -0.03 -0.05 0.02 13 6 -0.06 -0.07 0.01 -0.00 -0.00 0.00 0.05 0.01 -0.04 14 6 0.01 -0.12 -0.05 -0.00 -0.00 -0.00 -0.02 -0.09 -0.05 15 6 0.04 -0.02 0.06 0.00 -0.00 0.00 0.03 -0.01 0.05 16 6 0.02 0.00 0.04 0.00 0.00 0.00 -0.03 0.00 -0.05 17 6 0.01 0.04 0.02 0.00 0.00 0.00 -0.02 0.03 -0.00 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 -0.15 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 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 23 6 0.04 -0.00 0.03 0.00 -0.00 0.00 -0.05 -0.01 -0.04 24 6 -0.02 -0.01 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 -0.01 26 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.02 -0.12 -0.01 -0.00 0.00 -0.00 28 6 0.02 0.00 0.01 0.00 -0.01 -0.00 0.02 0.00 0.01 29 6 0.00 0.00 -0.02 -0.02 0.10 0.01 0.00 0.00 -0.02 30 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 32 1 0.04 0.28 0.20 0.00 0.00 0.00 -0.01 0.34 0.17 33 1 0.07 -0.10 0.03 0.00 -0.00 -0.00 -0.02 -0.02 -0.19 34 1 0.03 -0.16 -0.04 0.00 -0.00 -0.00 0.16 -0.08 0.07 35 1 -0.04 0.15 0.05 0.00 0.00 0.00 0.01 0.12 0.08 36 1 0.02 0.06 -0.17 0.00 -0.00 -0.00 0.05 -0.03 -0.23 37 1 0.06 -0.21 -0.43 0.00 -0.00 -0.00 0.09 -0.11 -0.27 38 1 0.17 0.00 -0.23 0.00 0.00 -0.00 0.12 0.00 -0.07 39 1 0.28 -0.21 0.18 0.00 -0.00 0.00 -0.22 -0.23 -0.31 40 1 0.25 -0.04 0.26 0.00 -0.00 0.00 -0.27 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 -0.01 44 1 -0.04 0.05 -0.01 -0.00 0.00 -0.00 -0.06 0.02 0.01 45 1 0.01 0.01 0.01 0.00 -0.02 -0.00 0.01 0.00 0.00 46 1 0.00 -0.01 -0.01 -0.14 0.73 0.08 0.00 0.00 -0.01 47 1 0.03 0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 0.00 48 1 0.01 0.01 -0.02 0.12 -0.63 -0.07 0.01 0.00 -0.02 73 74 75 A A A Frequencies -- 1008.0280 1029.2508 1034.6174 Red. masses -- 2.6651 2.6928 3.1269 Frc consts -- 1.5955 1.6807 1.9721 IR Inten -- 51.1778 81.4193 3.9103 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 0.00 5 7 -0.00 0.04 0.04 0.03 -0.02 -0.02 -0.03 -0.00 0.02 6 7 -0.01 -0.00 -0.02 0.02 0.01 -0.10 -0.02 0.00 -0.05 7 7 0.06 0.02 -0.08 -0.08 -0.02 0.10 0.09 0.04 -0.13 8 7 -0.02 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.02 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 10 6 0.17 -0.10 0.03 -0.04 0.04 0.14 0.00 0.07 0.03 11 6 0.02 0.10 0.00 -0.04 -0.01 0.13 -0.02 -0.03 0.03 12 6 -0.12 -0.06 -0.01 -0.02 -0.03 -0.04 0.01 -0.03 -0.01 13 6 0.06 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 -0.05 -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 -0.00 -0.09 -0.00 -0.15 28 6 0.02 0.00 0.01 -0.01 -0.00 -0.01 -0.11 -0.01 -0.16 29 6 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.05 -0.01 0.18 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 -0.00 -0.32 -0.03 -0.05 -0.12 -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 -0.18 -0.06 35 1 0.13 0.08 0.18 0.15 -0.37 -0.19 -0.01 -0.09 -0.10 36 1 0.11 -0.27 -0.41 0.05 -0.43 -0.18 -0.03 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 -0.11 -0.02 0.16 0.01 0.03 -0.06 0.05 0.01 -0.07 39 1 0.01 0.18 0.09 0.01 -0.04 -0.03 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 -0.14 -0.06 -0.01 0.01 -0.01 0.01 -0.01 42 1 0.00 -0.01 0.02 0.09 -0.01 -0.05 -0.14 0.06 0.06 43 1 0.02 0.00 -0.01 -0.14 -0.05 0.12 -0.11 -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 0.05 0.19 46 1 0.01 -0.00 -0.01 0.01 0.00 -0.02 0.07 0.06 -0.39 47 1 0.02 0.00 0.01 -0.00 0.00 -0.01 0.04 0.05 -0.39 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 -- 1037.2139 1066.5566 1068.9668 Red. masses -- 3.0996 2.8198 2.4921 Frc consts -- 1.9647 1.8899 1.6778 IR Inten -- 36.6741 52.5363 55.5130 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 2 9 -0.00 0.00 -0.00 0.01 -0.01 0.03 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 4 8 0.00 -0.02 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 0.00 6 7 -0.02 -0.01 0.02 -0.03 -0.00 -0.04 0.04 -0.01 0.17 7 7 -0.14 -0.06 0.20 -0.05 -0.01 0.06 -0.02 0.00 0.02 8 7 0.02 0.01 -0.03 0.00 0.01 -0.02 -0.00 0.00 -0.00 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.02 -0.11 -0.07 0.08 0.14 0.02 -0.00 0.11 0.13 11 6 0.04 0.07 -0.05 -0.04 -0.05 0.00 0.04 -0.06 0.01 12 6 -0.04 0.05 0.03 -0.10 -0.05 -0.00 -0.04 -0.05 -0.04 13 6 -0.02 0.03 0.00 0.14 0.01 -0.00 0.07 -0.01 0.01 14 6 -0.02 -0.03 0.02 0.08 -0.01 0.03 -0.01 0.01 0.00 15 6 -0.01 -0.02 -0.01 -0.07 0.00 -0.06 -0.04 0.02 -0.13 16 6 0.00 -0.01 0.01 0.00 0.01 -0.06 0.00 0.01 -0.02 17 6 0.00 -0.02 0.00 -0.02 -0.00 0.04 -0.00 0.01 -0.00 18 6 -0.02 -0.00 0.00 0.08 0.01 -0.00 -0.08 -0.02 0.03 19 6 0.01 0.00 -0.00 -0.10 -0.04 0.08 -0.04 -0.01 0.02 20 6 0.01 0.00 0.01 -0.02 0.02 -0.09 -0.02 0.00 -0.04 21 6 0.11 -0.01 -0.10 0.08 -0.01 -0.07 0.02 0.00 -0.02 22 6 0.01 -0.00 0.01 0.03 0.00 0.03 -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 0.07 0.02 -0.03 -0.09 -0.02 0.04 25 6 -0.04 0.05 -0.02 -0.03 0.03 -0.01 -0.01 0.01 -0.00 26 6 0.04 -0.00 0.11 -0.01 0.00 -0.03 0.01 -0.00 0.03 27 6 -0.06 -0.00 -0.09 0.02 0.00 0.03 -0.03 -0.00 -0.04 28 6 -0.05 -0.00 -0.09 -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 -0.19 -0.03 -0.12 0.28 -0.19 0.13 33 1 -0.04 0.07 -0.01 -0.11 0.07 -0.30 -0.02 -0.07 -0.15 34 1 -0.08 0.30 0.14 0.22 -0.11 0.07 0.08 -0.11 -0.04 35 1 -0.01 0.18 0.15 -0.12 -0.01 -0.13 0.05 -0.01 0.04 36 1 0.03 0.07 -0.11 -0.08 0.24 0.30 0.02 -0.06 -0.03 37 1 0.08 -0.05 -0.17 -0.12 -0.15 -0.16 0.02 0.05 0.09 38 1 -0.07 -0.02 0.12 0.11 -0.00 -0.14 0.08 0.02 -0.15 39 1 -0.02 0.08 0.03 -0.09 -0.07 -0.07 -0.03 -0.06 -0.06 40 1 0.01 0.01 0.00 -0.08 -0.05 0.11 -0.04 -0.02 0.02 41 1 0.03 -0.01 0.00 0.14 0.07 -0.14 -0.04 0.01 -0.04 42 1 0.24 -0.10 -0.11 0.18 -0.06 -0.07 0.04 -0.00 -0.02 43 1 0.06 0.02 -0.03 -0.25 -0.08 0.26 0.51 0.15 -0.51 44 1 0.25 -0.04 -0.16 0.07 -0.00 -0.06 0.03 -0.01 -0.03 45 1 0.25 0.04 0.13 -0.16 -0.03 -0.05 0.22 0.04 0.06 46 1 0.05 0.04 -0.26 -0.03 -0.02 0.12 0.01 0.01 -0.10 47 1 0.06 0.04 -0.24 -0.07 -0.02 0.05 0.06 0.01 -0.02 48 1 0.22 0.03 0.11 -0.11 -0.02 0.02 0.14 0.03 -0.03 79 80 81 A A A Frequencies -- 1110.6446 1125.7116 1130.5405 Red. masses -- 2.0098 1.7235 2.7779 Frc consts -- 1.4607 1.2868 2.0919 IR Inten -- 27.3019 22.6643 78.8778 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.01 -0.01 0.04 0.01 -0.01 0.03 0.01 -0.00 0.03 3 9 0.03 0.00 0.01 0.03 0.00 0.01 0.03 0.00 0.01 4 8 -0.01 -0.01 0.03 0.02 0.01 -0.02 0.04 0.03 -0.07 5 7 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 0.01 -0.05 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 0.01 0.02 0.01 14 6 0.01 0.02 -0.01 -0.07 0.01 0.03 0.11 -0.07 -0.09 15 6 0.07 0.00 0.08 -0.03 0.00 -0.03 -0.05 -0.04 -0.10 16 6 -0.00 0.02 -0.07 -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 0.04 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 -0.00 29 6 0.01 0.01 -0.03 -0.02 -0.01 0.04 0.00 -0.00 0.00 30 6 0.01 0.00 0.01 -0.01 -0.00 -0.02 0.00 -0.00 0.01 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 32 1 -0.21 -0.05 -0.12 0.34 -0.05 0.11 0.02 0.21 0.23 33 1 0.03 0.04 0.07 0.07 -0.15 0.01 0.11 -0.28 0.01 34 1 -0.04 0.02 0.02 -0.09 0.07 -0.02 -0.16 0.24 0.02 35 1 -0.01 -0.10 -0.10 0.10 0.13 0.24 -0.13 -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 -0.22 -0.24 38 1 -0.01 -0.01 0.06 0.06 0.02 -0.07 -0.13 0.00 0.17 39 1 -0.23 -0.04 -0.12 -0.18 -0.04 -0.13 -0.07 0.02 -0.05 40 1 0.15 -0.03 0.25 0.16 -0.02 0.20 0.19 -0.01 0.20 41 1 0.66 0.20 -0.18 0.42 0.13 -0.12 0.15 0.05 -0.06 42 1 0.01 -0.00 0.00 -0.07 0.04 0.02 -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 -0.19 -0.04 0.01 0.02 0.01 -0.01 46 1 -0.01 0.00 -0.04 0.10 0.03 -0.08 -0.06 -0.02 0.10 47 1 -0.01 -0.01 0.04 0.11 0.04 -0.13 -0.06 -0.02 0.05 48 1 0.10 0.02 -0.03 -0.20 -0.04 0.02 0.04 0.01 0.01 82 83 84 A A A Frequencies -- 1141.3307 1157.9759 1169.1421 Red. masses -- 1.3827 1.6734 2.0639 Frc consts -- 1.0612 1.3221 1.6621 IR Inten -- 11.9130 57.1791 20.3195 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 -0.04 0.09 6 7 -0.04 -0.01 -0.02 0.02 0.00 -0.01 -0.05 -0.01 0.04 7 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.02 8 7 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.02 -0.03 9 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 0.01 0.02 0.00 0.01 0.02 0.04 -0.01 -0.08 11 6 0.05 -0.01 -0.03 -0.00 -0.02 -0.04 0.04 0.01 0.12 12 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.03 0.01 13 6 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.10 -0.01 -0.02 14 6 -0.03 0.00 0.02 -0.01 -0.00 0.03 0.00 0.03 -0.08 15 6 -0.01 0.00 0.01 0.02 0.00 0.03 -0.05 -0.01 -0.10 16 6 -0.00 0.00 -0.01 -0.07 0.01 -0.11 -0.03 -0.01 0.01 17 6 -0.00 0.00 -0.00 0.05 0.01 0.01 -0.01 -0.00 -0.01 18 6 0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 -0.02 20 6 0.00 0.00 0.00 -0.04 -0.01 -0.01 0.03 -0.00 0.04 21 6 -0.01 0.00 0.01 0.00 -0.01 0.00 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 -0.04 0.01 0.03 26 6 0.04 0.01 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.06 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 28 6 -0.07 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.01 29 6 0.04 0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.01 30 6 0.02 -0.00 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.09 -0.01 0.01 -0.09 0.02 -0.09 0.25 -0.01 0.28 33 1 0.02 -0.04 -0.01 -0.02 0.05 -0.01 -0.16 0.43 0.12 34 1 -0.02 0.02 -0.00 0.02 -0.07 -0.03 0.16 -0.35 -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 -0.08 0.00 0.03 -0.00 0.00 -0.15 -0.01 37 1 0.06 0.04 0.02 0.01 -0.00 -0.02 -0.03 0.07 0.15 38 1 0.03 0.01 -0.04 -0.00 -0.00 -0.04 -0.11 -0.02 0.14 39 1 -0.03 -0.01 -0.03 0.35 0.03 0.31 -0.00 0.01 0.00 40 1 0.03 -0.00 0.03 0.56 0.00 0.47 0.22 0.01 0.15 41 1 0.06 0.02 -0.01 -0.36 -0.10 0.08 0.17 0.04 -0.00 42 1 -0.01 0.01 0.01 0.10 -0.07 0.01 0.16 -0.05 -0.08 43 1 -0.06 -0.02 0.06 0.01 0.00 -0.02 -0.05 -0.02 0.07 44 1 0.01 -0.01 -0.01 0.04 -0.00 -0.03 -0.22 0.08 0.13 45 1 0.35 0.08 -0.04 0.01 0.00 0.00 -0.03 -0.01 -0.01 46 1 -0.36 -0.12 0.43 0.02 0.01 -0.03 -0.05 -0.02 0.09 47 1 -0.31 -0.09 0.31 0.01 0.00 -0.00 -0.01 -0.00 -0.01 48 1 0.48 0.10 0.00 -0.01 -0.00 -0.00 0.02 0.00 0.01 85 86 87 A A A Frequencies -- 1172.8436 1198.7499 1201.8963 Red. masses -- 1.7115 1.2423 2.2047 Frc consts -- 1.3871 1.0518 1.8765 IR Inten -- 44.6087 27.6186 27.4206 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 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.03 0.01 -0.03 7 7 0.00 0.02 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 8 7 -0.07 0.02 0.05 0.00 0.00 -0.00 0.00 0.00 -0.01 9 7 0.00 0.00 -0.00 -0.03 -0.01 0.01 0.01 0.00 -0.01 10 6 0.00 -0.00 0.00 0.01 -0.00 0.04 0.07 -0.00 0.18 11 6 0.00 0.01 0.02 -0.01 0.01 -0.02 -0.05 0.02 -0.09 12 6 0.02 -0.04 0.02 -0.01 -0.00 -0.01 -0.03 -0.02 -0.06 13 6 -0.02 -0.00 -0.00 -0.03 -0.01 0.01 -0.11 -0.04 0.03 14 6 0.00 -0.00 -0.01 0.00 -0.01 0.01 0.01 -0.04 0.05 15 6 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.02 0.01 0.05 16 6 0.00 -0.00 0.02 -0.01 -0.01 0.02 -0.03 -0.02 0.07 17 6 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.02 0.02 -0.07 18 6 0.00 0.00 -0.00 0.03 0.01 -0.01 -0.01 -0.00 0.01 19 6 0.01 0.00 0.00 0.01 0.00 -0.00 0.06 0.02 -0.02 20 6 0.01 0.00 0.01 0.01 -0.00 0.01 0.03 -0.00 0.03 21 6 -0.03 -0.07 0.10 0.01 0.00 -0.01 0.03 0.01 -0.03 22 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.00 -0.00 23 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 24 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.01 25 6 0.07 0.07 -0.14 -0.00 -0.00 0.00 -0.01 -0.00 0.01 26 6 0.00 0.00 -0.00 0.04 0.01 0.02 -0.02 -0.00 -0.01 27 6 0.00 -0.00 0.00 -0.01 0.00 -0.04 0.00 -0.00 0.01 28 6 -0.00 -0.00 -0.00 -0.01 -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 0.01 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 0.01 0.00 -0.00 32 1 0.03 0.01 0.04 -0.02 -0.00 -0.03 -0.20 -0.03 -0.25 33 1 0.01 0.02 0.03 -0.03 0.05 0.01 -0.12 0.21 0.04 34 1 0.08 -0.15 -0.02 0.02 -0.05 -0.03 0.09 -0.19 -0.10 35 1 0.00 -0.03 -0.03 -0.02 0.03 0.02 -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 0.01 -0.02 -0.03 0.03 -0.09 -0.15 38 1 -0.03 -0.00 0.02 -0.01 0.00 0.01 -0.02 0.00 0.04 39 1 -0.05 -0.00 -0.05 -0.07 -0.00 -0.08 -0.31 -0.01 -0.36 40 1 -0.02 0.00 -0.03 0.05 0.00 0.03 0.25 0.02 0.15 41 1 0.09 0.02 -0.01 0.08 0.02 -0.01 0.32 0.08 -0.05 42 1 0.55 -0.54 0.10 0.02 -0.01 -0.01 0.05 -0.01 -0.03 43 1 -0.00 -0.00 0.01 -0.08 -0.02 0.06 0.08 0.03 -0.09 44 1 0.42 -0.04 -0.33 -0.02 0.01 0.01 -0.07 0.02 0.04 45 1 -0.01 -0.00 -0.00 0.42 0.08 0.06 -0.16 -0.03 -0.02 46 1 -0.01 -0.00 0.01 0.18 0.07 -0.32 -0.04 -0.01 0.07 47 1 -0.00 0.00 -0.00 -0.33 -0.12 0.49 0.13 0.04 -0.18 48 1 0.00 0.00 0.00 -0.48 -0.09 -0.07 0.17 0.03 0.02 88 89 90 A A A Frequencies -- 1228.9031 1232.9051 1241.1977 Red. masses -- 1.7627 2.1440 2.2904 Frc consts -- 1.5684 1.9202 2.0789 IR Inten -- 54.4762 10.0290 6.7318 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 0.00 0.00 -0.00 0.02 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 -0.02 -0.01 0.02 0.01 0.00 -0.01 0.03 0.01 -0.03 5 7 0.05 -0.02 -0.03 -0.03 0.04 -0.01 0.01 -0.10 0.10 6 7 -0.03 -0.00 -0.01 -0.05 -0.01 -0.04 -0.01 -0.00 -0.01 7 7 -0.03 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 -0.05 -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 -0.03 -0.01 0.01 -0.09 -0.06 0.05 11 6 0.03 -0.05 0.03 0.03 0.01 -0.01 -0.01 0.07 -0.04 12 6 -0.04 -0.01 0.01 0.03 -0.01 0.00 -0.02 0.09 -0.02 13 6 -0.06 -0.01 0.00 0.02 0.01 -0.00 0.05 0.02 -0.03 14 6 -0.01 0.03 -0.02 -0.02 -0.01 0.01 -0.01 -0.03 0.03 15 6 -0.03 0.01 -0.02 -0.02 -0.01 0.02 0.01 -0.01 0.03 16 6 -0.03 -0.02 0.04 0.01 0.01 -0.02 0.05 0.03 -0.07 17 6 0.00 0.01 -0.02 -0.00 -0.00 0.01 -0.02 -0.01 0.02 18 6 0.01 -0.00 0.04 0.01 -0.01 0.07 -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 0.02 -0.00 0.02 -0.00 0.00 -0.01 -0.01 0.00 -0.01 21 6 -0.00 -0.00 0.01 -0.02 0.00 0.01 0.08 -0.01 -0.05 22 6 -0.05 -0.01 0.04 -0.10 -0.03 0.08 -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 0.08 0.02 -0.03 0.15 0.04 -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 -0.04 0.02 0.01 -0.03 27 6 0.03 0.01 -0.01 0.06 0.01 -0.02 0.03 0.01 -0.00 28 6 -0.03 -0.01 -0.00 -0.07 -0.01 -0.00 -0.02 -0.01 0.01 29 6 -0.02 -0.01 0.03 -0.05 -0.01 0.05 -0.02 -0.01 0.01 30 6 -0.03 -0.01 0.01 -0.08 -0.02 0.04 -0.07 -0.02 0.03 31 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 32 1 -0.08 0.13 0.04 0.04 -0.02 -0.03 0.13 -0.21 -0.08 33 1 -0.02 -0.02 -0.07 0.05 -0.08 -0.00 -0.09 0.25 0.13 34 1 0.02 0.19 0.13 -0.03 -0.02 -0.02 0.02 -0.32 -0.20 35 1 0.06 -0.08 -0.03 0.01 0.04 0.05 -0.05 0.11 0.07 36 1 -0.00 -0.08 0.02 0.01 -0.00 -0.05 0.01 0.08 -0.06 37 1 -0.00 0.06 0.10 0.04 0.01 -0.01 0.03 -0.05 -0.11 38 1 0.10 0.01 -0.12 -0.01 -0.00 0.01 -0.12 -0.02 0.15 39 1 -0.07 0.00 -0.09 0.03 -0.00 0.04 0.20 0.00 0.24 40 1 0.18 0.01 0.12 -0.06 -0.00 -0.04 -0.25 -0.01 -0.18 41 1 0.04 0.01 0.02 -0.01 -0.00 -0.01 0.04 0.01 -0.03 42 1 -0.40 0.31 0.02 0.28 -0.24 0.00 -0.17 0.20 -0.05 43 1 0.26 0.07 -0.22 0.49 0.14 -0.40 0.08 0.03 -0.06 44 1 0.48 -0.17 -0.26 -0.39 0.13 0.21 0.38 -0.11 -0.22 45 1 -0.05 -0.01 -0.03 -0.04 -0.00 -0.06 0.10 0.02 -0.02 46 1 0.04 0.01 -0.02 0.10 0.03 -0.07 0.09 0.03 -0.09 47 1 -0.06 -0.02 0.04 -0.12 -0.03 0.06 -0.03 -0.01 0.00 48 1 -0.13 -0.03 0.02 -0.23 -0.05 0.04 -0.01 -0.00 0.02 91 92 93 A A A Frequencies -- 1244.5260 1264.7336 1308.0412 Red. masses -- 2.5294 1.8415 4.9258 Frc consts -- 2.3082 1.7355 4.9656 IR Inten -- 15.2456 16.0137 98.2825 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.01 -0.00 -0.01 0.03 0.02 -0.02 0.09 3 9 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.15 -0.03 -0.03 4 8 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.01 5 7 -0.00 -0.02 0.02 0.01 0.04 -0.04 -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 -0.01 0.01 -0.00 8 7 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.01 0.00 -0.01 9 7 -0.09 -0.02 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 -0.02 0.02 0.09 0.03 0.08 0.02 -0.01 0.07 11 6 0.01 0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.02 -0.02 12 6 -0.00 0.02 -0.00 -0.01 -0.05 -0.02 0.00 0.01 0.00 13 6 0.01 0.00 -0.01 -0.12 0.00 -0.12 -0.09 0.00 -0.09 14 6 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 15 6 0.00 -0.00 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.01 16 6 0.01 0.01 -0.02 0.04 0.03 -0.07 -0.09 0.04 -0.24 17 6 -0.00 -0.00 0.01 -0.06 -0.01 -0.01 -0.13 -0.06 0.13 18 6 -0.01 -0.01 0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 0.01 0.03 0.01 -0.00 0.02 0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.01 0.05 0.15 0.02 0.04 21 6 0.02 -0.00 -0.01 -0.02 0.01 0.01 -0.00 0.00 -0.01 22 6 -0.04 -0.01 0.04 0.01 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.00 -0.00 0.01 -0.02 -0.02 0.07 0.37 0.08 -0.00 24 6 0.07 0.02 -0.04 -0.01 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.02 26 6 -0.05 -0.02 0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 -0.07 -0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 0.03 0.01 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 0.05 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 30 6 0.26 0.06 -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 -0.05 -0.05 -0.11 0.14 -0.00 -0.08 0.19 0.04 33 1 -0.01 0.05 0.03 -0.02 0.01 -0.03 0.01 -0.01 -0.05 34 1 0.00 -0.07 -0.05 0.04 0.06 0.05 -0.01 -0.11 -0.06 35 1 -0.01 0.04 0.03 0.01 -0.01 -0.01 0.00 -0.00 -0.01 36 1 0.01 0.02 -0.03 -0.01 0.00 0.03 -0.00 -0.01 0.03 37 1 0.02 -0.01 -0.03 -0.01 0.01 0.02 -0.03 0.00 0.02 38 1 -0.03 -0.00 0.03 0.01 -0.00 -0.08 0.00 0.01 0.00 39 1 0.05 0.00 0.06 0.51 0.00 0.55 -0.40 -0.08 -0.10 40 1 -0.07 -0.00 -0.05 -0.23 0.01 -0.25 0.16 0.01 0.11 41 1 0.02 0.01 -0.01 0.42 0.10 -0.07 -0.53 -0.18 0.26 42 1 -0.01 0.02 -0.01 -0.01 0.00 0.01 0.03 -0.01 -0.00 43 1 0.25 0.07 -0.21 -0.02 -0.01 0.01 0.00 -0.00 0.00 44 1 0.05 -0.01 -0.03 -0.03 -0.00 0.02 0.04 -0.04 0.00 45 1 -0.57 -0.12 0.04 0.00 0.00 0.00 0.01 0.00 0.00 46 1 -0.36 -0.11 0.38 0.00 0.00 -0.01 -0.01 -0.00 0.01 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 -- 1312.4215 1317.1257 1328.0340 Red. masses -- 3.3083 1.5709 1.6883 Frc consts -- 3.3573 1.6057 1.7544 IR Inten -- 43.4318 5.5788 17.6989 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 5 7 -0.07 0.16 -0.09 0.01 -0.00 0.00 -0.03 -0.04 0.07 6 7 0.00 -0.00 0.00 0.05 0.01 0.03 0.01 0.00 -0.00 7 7 -0.11 0.11 -0.02 0.01 -0.01 0.00 -0.03 0.06 -0.04 8 7 0.13 0.00 -0.12 -0.01 -0.00 0.01 0.02 0.03 -0.05 9 7 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.08 -0.04 0.05 11 6 -0.02 0.04 0.01 -0.02 -0.01 -0.00 0.03 -0.11 -0.04 12 6 0.04 -0.07 0.06 -0.00 -0.00 -0.01 0.01 0.03 -0.02 13 6 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.04 14 6 -0.00 -0.01 0.01 0.00 0.00 0.00 0.03 0.05 -0.03 15 6 0.01 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 0.01 16 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.02 0.00 -0.00 17 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 18 6 -0.02 -0.00 -0.01 -0.09 -0.01 -0.08 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.02 21 6 -0.03 0.01 0.02 0.00 0.00 -0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.00 0.01 -0.01 -0.01 0.06 -0.00 -0.00 0.00 23 6 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.03 -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 -0.01 0.01 -0.05 0.04 26 6 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 27 6 0.01 0.00 -0.00 0.04 0.01 -0.02 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.03 -0.01 0.02 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 0.02 0.00 0.02 0.00 0.00 -0.00 30 6 0.00 -0.00 0.01 0.01 -0.00 0.07 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 32 1 0.13 -0.23 -0.03 -0.03 0.00 -0.01 -0.29 0.78 0.25 33 1 -0.02 0.14 -0.02 -0.01 0.02 0.01 0.03 -0.07 0.07 34 1 0.18 -0.42 -0.07 -0.00 0.03 0.01 -0.06 0.02 -0.05 35 1 -0.02 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 0.18 37 1 0.01 -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 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.02 0.00 -0.05 40 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.05 0.00 -0.05 41 1 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.03 0.02 -0.03 42 1 0.11 -0.10 0.01 -0.02 0.01 0.00 0.16 -0.12 -0.01 43 1 0.00 0.00 0.01 -0.01 -0.01 0.07 0.01 -0.01 -0.00 44 1 0.54 -0.39 -0.05 -0.04 0.03 0.00 0.06 -0.07 0.02 45 1 0.06 0.01 0.01 0.52 0.10 0.06 0.01 0.00 0.00 46 1 -0.04 -0.01 0.06 -0.28 -0.10 0.45 -0.01 -0.00 0.01 47 1 0.02 0.01 -0.03 0.19 0.07 -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 -- 1344.3805 1349.4766 1357.5967 Red. masses -- 1.7631 3.1142 1.6658 Frc consts -- 1.8775 3.3414 1.8089 IR Inten -- 11.9300 2.1137 17.0652 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 -0.07 0.08 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 0.02 -0.02 0.06 -0.04 8 7 -0.00 -0.05 0.06 -0.00 -0.03 0.03 -0.00 0.07 -0.08 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 10 6 -0.08 -0.01 0.01 -0.06 -0.01 0.00 0.01 0.02 -0.01 11 6 -0.02 -0.02 -0.03 0.03 0.00 0.00 -0.01 0.04 0.02 12 6 0.03 -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 -0.04 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 0.05 22 6 -0.00 -0.00 0.03 -0.00 0.01 -0.09 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 24 6 0.02 0.01 -0.03 -0.04 -0.02 0.13 -0.00 -0.00 -0.00 25 6 0.01 0.02 -0.03 0.01 0.01 -0.02 -0.00 -0.03 0.04 26 6 0.03 0.00 0.01 -0.10 -0.01 -0.06 0.00 0.00 0.00 27 6 0.00 -0.00 0.01 -0.02 0.00 -0.06 -0.00 -0.00 0.00 28 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.00 -0.00 0.00 29 6 -0.01 -0.00 0.02 0.00 0.01 -0.08 0.00 0.00 -0.00 30 6 -0.03 -0.00 -0.05 0.10 0.00 0.19 -0.00 -0.00 -0.00 31 6 0.00 0.00 0.01 -0.01 -0.00 -0.03 0.00 -0.00 0.00 32 1 0.07 0.18 0.18 0.03 0.08 0.05 0.08 -0.25 -0.09 33 1 -0.26 0.72 0.33 -0.13 0.38 0.17 -0.12 0.24 0.34 34 1 0.10 0.04 0.07 0.04 -0.01 0.02 -0.08 0.70 0.27 35 1 -0.02 -0.02 -0.05 0.03 -0.00 0.02 -0.03 -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 -0.18 39 1 -0.04 -0.01 -0.04 -0.03 -0.00 -0.02 0.00 -0.01 0.02 40 1 -0.04 -0.00 -0.02 -0.02 -0.00 -0.01 0.01 -0.00 0.02 41 1 -0.06 -0.01 -0.00 -0.04 -0.01 -0.00 -0.03 -0.01 0.01 42 1 -0.15 0.13 -0.01 -0.07 0.07 -0.01 0.14 -0.16 0.05 43 1 0.01 0.00 0.02 -0.01 0.01 -0.09 -0.00 0.00 0.00 44 1 -0.03 0.04 -0.02 -0.01 0.01 -0.01 0.03 -0.04 0.03 45 1 -0.10 -0.02 0.00 0.22 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 0.32 0.11 -0.50 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 -- 1385.5724 1388.2713 1394.1999 Red. masses -- 2.8198 1.3587 2.7549 Frc consts -- 3.1896 1.5428 3.1550 IR Inten -- 22.1031 3.3421 16.3313 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 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 8 7 -0.00 0.02 -0.02 -0.00 0.01 -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 0.05 0.04 0.00 0.00 -0.01 -0.01 0.03 0.04 0.02 11 6 -0.11 -0.02 -0.09 -0.01 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 -0.02 0.02 0.02 -0.10 14 6 0.05 -0.01 -0.03 0.01 -0.09 -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 0.08 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 0.00 -0.00 0.01 0.03 -0.00 0.05 18 6 -0.12 -0.02 -0.08 0.03 0.00 0.02 0.12 0.02 0.08 19 6 0.01 -0.00 0.02 0.00 -0.00 0.01 0.03 -0.00 0.04 20 6 -0.02 -0.01 0.02 -0.01 -0.00 0.01 -0.05 -0.02 0.03 21 6 0.00 -0.02 0.02 0.00 -0.01 0.01 0.01 -0.01 0.01 22 6 0.02 0.00 0.02 -0.01 -0.00 -0.00 -0.04 -0.01 -0.01 23 6 0.01 0.01 -0.05 0.00 0.00 -0.02 0.01 0.02 -0.08 24 6 0.11 0.01 0.14 -0.03 -0.00 -0.04 -0.09 -0.01 -0.10 25 6 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.02 0.01 0.01 26 6 -0.05 -0.01 -0.03 0.01 0.00 0.01 0.04 0.01 0.02 27 6 0.03 0.01 -0.09 -0.01 -0.00 0.02 -0.03 -0.01 0.07 28 6 0.02 0.01 -0.11 -0.00 -0.00 0.03 -0.02 -0.01 0.09 29 6 -0.09 -0.02 -0.03 0.03 0.00 0.01 0.08 0.01 0.02 30 6 0.06 -0.00 0.15 -0.02 0.00 -0.04 -0.04 0.00 -0.11 31 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 32 1 0.56 0.01 0.51 0.05 -0.06 0.01 0.54 0.11 0.53 33 1 0.02 -0.09 -0.05 -0.01 0.03 0.01 0.01 -0.05 -0.03 34 1 -0.00 0.05 0.02 0.00 0.00 0.00 -0.01 0.02 0.00 35 1 -0.08 0.18 -0.02 0.12 0.48 0.32 -0.14 -0.12 -0.20 36 1 -0.06 0.11 0.17 -0.26 0.29 0.39 0.10 -0.08 -0.07 37 1 -0.14 -0.01 0.22 0.03 0.12 0.54 -0.17 -0.09 -0.12 38 1 -0.08 -0.02 0.12 0.04 0.01 -0.05 -0.12 -0.03 0.17 39 1 0.02 -0.01 0.04 0.00 -0.00 0.01 0.02 -0.01 0.03 40 1 0.02 -0.00 0.03 0.00 -0.00 0.01 0.01 -0.01 0.03 41 1 0.01 -0.00 0.02 -0.01 -0.00 0.01 0.01 -0.00 0.02 42 1 -0.01 -0.01 0.02 -0.02 0.00 0.01 -0.02 0.00 0.01 43 1 -0.05 -0.02 0.08 0.02 0.01 -0.03 0.08 0.02 -0.11 44 1 0.02 -0.01 -0.01 0.01 -0.00 -0.01 0.02 -0.01 -0.01 45 1 -0.19 -0.03 -0.05 0.06 0.01 0.01 0.14 0.03 0.03 46 1 0.02 0.01 -0.08 -0.01 -0.00 0.02 -0.01 -0.01 0.05 47 1 -0.08 -0.02 0.02 0.03 0.01 -0.01 0.09 0.02 -0.06 48 1 -0.06 -0.01 -0.03 0.02 0.00 0.01 0.01 0.00 0.01 103 104 105 A A A Frequencies -- 1395.5273 1403.8539 1434.4892 Red. masses -- 4.9165 4.0015 1.4250 Frc consts -- 5.6414 4.6464 1.7277 IR Inten -- 24.9734 30.3194 171.4659 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.02 0.01 0.01 -0.01 0.01 0.02 0.04 -0.05 -0.03 5 7 -0.10 0.00 0.08 -0.01 -0.02 0.02 -0.03 0.01 0.01 6 7 0.00 -0.00 0.00 -0.02 -0.00 -0.02 0.01 0.00 -0.00 7 7 -0.15 0.11 0.01 -0.03 0.03 0.00 0.01 0.01 -0.01 8 7 0.04 -0.19 0.16 0.01 -0.02 0.02 0.00 -0.02 0.01 9 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.02 -0.02 -0.00 0.08 0.00 -0.07 -0.03 0.13 -0.01 11 6 -0.01 0.02 0.01 -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 -0.02 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 -0.00 0.04 -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 -0.10 0.01 -0.13 -0.03 -0.00 -0.01 18 6 -0.01 -0.00 -0.00 0.03 0.00 0.02 0.00 0.00 -0.00 19 6 0.02 -0.00 0.04 -0.10 0.01 -0.13 -0.03 -0.00 -0.02 20 6 -0.04 -0.02 0.03 0.15 0.05 -0.07 0.04 0.01 -0.00 21 6 -0.07 0.24 -0.20 -0.02 0.04 -0.03 0.01 0.01 -0.02 22 6 0.00 0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.01 0.02 -0.07 -0.03 -0.06 0.20 -0.01 -0.01 0.01 24 6 0.00 0.00 0.00 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 25 6 0.25 -0.13 -0.09 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 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.00 -0.00 0.00 29 6 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.06 -0.09 -0.00 0.58 -0.20 0.40 -0.08 0.09 -0.03 33 1 0.08 -0.24 0.18 0.05 -0.14 -0.14 0.00 -0.07 0.13 34 1 0.08 0.21 0.11 -0.08 0.09 0.03 0.07 0.24 0.14 35 1 -0.01 0.03 0.01 -0.11 0.10 -0.07 0.11 -0.02 0.07 36 1 -0.01 0.02 0.00 0.01 0.03 0.02 -0.06 0.04 0.09 37 1 0.00 0.00 0.03 -0.14 -0.04 0.08 0.09 0.04 -0.01 38 1 0.11 0.02 -0.17 0.13 0.03 -0.19 -0.52 -0.11 0.72 39 1 0.02 -0.00 0.04 -0.01 0.01 -0.04 0.01 -0.01 0.02 40 1 0.01 -0.01 0.03 0.04 0.01 -0.01 0.02 -0.00 0.03 41 1 0.01 -0.00 0.02 -0.04 -0.00 -0.02 -0.06 -0.02 0.02 42 1 0.44 -0.14 -0.23 0.09 -0.04 -0.03 0.02 0.02 -0.02 43 1 -0.00 -0.00 0.00 0.02 0.01 -0.03 0.00 -0.00 -0.00 44 1 -0.34 0.06 0.25 -0.07 0.01 0.05 0.04 -0.02 -0.01 45 1 -0.01 -0.00 -0.00 0.03 0.00 0.00 0.01 0.00 0.00 46 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 47 1 -0.00 -0.00 0.00 0.02 0.01 -0.02 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 106 107 108 A A A Frequencies -- 1456.4174 1459.8123 1468.7728 Red. masses -- 1.3167 3.6707 3.0535 Frc consts -- 1.6455 4.6089 3.8811 IR Inten -- 18.5795 17.8022 16.8872 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 -0.02 -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 -0.01 -0.00 -0.00 19 6 -0.05 -0.01 -0.01 0.01 0.00 0.00 -0.15 -0.03 0.00 20 6 0.05 0.01 0.01 -0.01 -0.00 -0.00 0.17 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 0.01 -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 -0.00 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 -0.21 -0.05 0.07 -0.00 -0.00 0.00 29 6 0.01 0.00 -0.00 0.21 0.05 -0.07 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 0.01 -0.01 0.07 0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.00 32 1 -0.01 0.01 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 -0.08 -0.01 0.25 -0.41 34 1 0.69 -0.13 0.14 -0.11 0.02 -0.02 -0.49 -0.03 -0.16 35 1 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 36 1 0.01 -0.03 -0.01 -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 0.06 -0.00 0.00 -0.02 0.06 -0.03 0.20 40 1 0.03 -0.01 0.08 -0.01 0.00 -0.02 0.08 -0.05 0.26 41 1 -0.11 -0.04 0.06 0.03 0.01 -0.02 -0.33 -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 -0.02 0.00 0.01 45 1 -0.03 -0.00 -0.01 -0.47 -0.08 -0.16 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.02 0.07 0.05 -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 -- 1473.0180 1481.9862 1491.7011 Red. masses -- 1.0400 1.1146 3.5433 Frc consts -- 1.3295 1.4423 4.6454 IR Inten -- 8.6969 3.8390 36.3657 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 0.04 -0.02 -0.01 0.27 -0.13 -0.11 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.13 0.08 0.04 8 7 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.05 -0.04 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.03 0.04 -0.01 11 6 -0.02 -0.02 0.00 -0.04 0.01 -0.02 0.03 -0.02 0.01 12 6 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.08 0.04 0.05 13 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.02 -0.03 0.02 -0.04 0.02 -0.02 0.01 -0.01 0.00 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.02 -0.00 0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.02 0.00 0.02 -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 0.14 -0.07 -0.05 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 0.02 0.06 0.09 0.11 -0.03 0.08 -0.08 0.06 -0.03 33 1 0.00 -0.00 0.01 -0.02 0.05 -0.01 -0.17 0.41 -0.10 34 1 0.01 -0.01 -0.00 0.03 -0.06 -0.02 0.08 -0.29 -0.07 35 1 -0.14 -0.29 -0.25 0.53 -0.35 0.24 -0.20 0.14 -0.09 36 1 -0.01 0.62 -0.24 -0.21 -0.02 0.42 0.07 0.02 -0.16 37 1 0.54 0.26 0.16 0.32 0.05 -0.40 -0.11 -0.00 0.18 38 1 0.03 0.01 -0.04 0.04 0.01 -0.05 -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 -0.20 0.12 43 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 44 1 0.00 0.00 -0.00 -0.05 0.01 0.03 -0.32 0.08 0.21 45 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 112 113 114 A A A Frequencies -- 1510.4970 1536.3126 1553.2959 Red. masses -- 3.7397 3.6151 4.1946 Frc consts -- 5.0272 5.0273 5.9628 IR Inten -- 2.2245 162.7904 98.8581 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.05 -0.01 -0.01 0.00 -0.00 0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.11 -0.12 0.03 6 7 -0.03 -0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.11 -0.05 -0.04 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.14 -0.14 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 0.09 0.02 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.10 -0.05 0.13 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.12 0.01 -0.17 -0.00 0.00 -0.00 18 6 -0.13 -0.05 0.27 -0.00 -0.00 0.01 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.10 0.02 -0.15 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.10 -0.05 0.10 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.23 0.24 -0.04 22 6 0.09 0.04 -0.22 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.23 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 0.15 -0.07 34 1 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 -0.13 0.07 -0.03 35 1 0.05 -0.03 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 36 1 -0.03 0.04 0.05 0.01 -0.01 -0.01 0.00 -0.00 -0.00 37 1 0.06 0.02 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.01 38 1 -0.01 -0.00 0.01 -0.00 -0.00 -0.02 0.01 0.01 -0.02 39 1 -0.01 -0.00 -0.01 0.44 0.02 0.36 0.00 -0.00 0.00 40 1 -0.00 -0.00 -0.00 0.38 0.02 0.27 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 -0.07 43 1 -0.31 -0.07 0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 -0.01 0.00 0.01 0.47 -0.12 -0.30 45 1 -0.24 -0.05 0.03 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 -0.08 0.34 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.36 -0.08 0.07 -0.01 -0.00 0.00 -0.00 -0.00 0.00 115 116 117 A A A Frequencies -- 1563.5236 1570.0516 1613.3628 Red. masses -- 5.9249 5.0809 7.2626 Frc consts -- 8.5338 7.3794 11.1379 IR Inten -- 3.6205 57.0205 0.0302 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 -0.24 -0.06 0.12 -0.19 -0.05 0.09 -0.07 -0.02 0.06 7 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.02 0.01 -0.01 -0.03 -0.01 0.01 -0.00 -0.00 -0.01 10 6 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 11 6 -0.06 -0.02 -0.01 -0.07 -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 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 0.34 0.08 -0.10 0.33 0.07 -0.09 0.10 0.02 -0.04 16 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.15 0.05 -0.22 -0.15 -0.04 0.13 -0.01 0.01 -0.13 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 -0.01 0.01 -0.00 -0.00 0.00 -0.00 22 6 -0.07 -0.03 0.17 0.03 0.02 -0.08 -0.00 -0.01 0.06 23 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 24 6 -0.18 -0.04 0.05 0.18 0.05 -0.11 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 -0.07 -0.01 -0.04 -0.17 -0.02 -0.18 27 6 0.01 0.01 -0.04 0.00 -0.01 0.11 0.00 0.03 -0.25 28 6 0.03 0.02 -0.15 -0.06 -0.02 0.10 -0.02 -0.03 0.26 29 6 0.06 0.01 -0.01 -0.17 -0.03 -0.04 0.17 0.02 0.15 30 6 -0.07 -0.03 0.14 0.15 0.03 -0.03 -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 -0.21 0.01 -0.12 -0.18 0.00 -0.10 -0.07 -0.00 -0.05 33 1 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 35 1 0.05 -0.03 0.02 0.05 -0.02 0.02 0.01 -0.00 0.00 36 1 -0.04 0.07 0.07 -0.05 0.07 0.08 -0.01 0.01 0.02 37 1 0.06 0.02 -0.01 0.06 0.02 -0.01 0.01 0.00 -0.00 38 1 -0.02 -0.00 0.03 -0.02 -0.00 0.03 -0.00 -0.00 0.01 39 1 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 40 1 0.01 0.00 0.01 0.01 0.00 0.01 0.00 -0.00 0.00 41 1 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 42 1 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.20 0.04 -0.01 -0.19 -0.05 0.08 0.02 -0.00 0.06 44 1 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 45 1 -0.47 -0.09 0.01 0.33 0.07 -0.01 0.28 0.07 -0.15 46 1 -0.13 -0.04 0.15 0.25 0.07 -0.23 -0.27 -0.07 0.11 47 1 -0.25 -0.07 0.23 0.20 0.07 -0.27 0.31 0.08 -0.19 48 1 -0.23 -0.04 -0.04 0.41 0.08 0.01 -0.27 -0.07 0.12 118 119 120 A A A Frequencies -- 1652.6223 1670.1335 1680.0162 Red. masses -- 8.7187 6.0885 7.8346 Frc consts -- 14.0297 10.0060 13.0285 IR Inten -- 80.4906 191.1657 158.4153 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 0.07 0.10 -0.36 0.00 0.00 -0.00 -0.23 -0.04 -0.04 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.01 0.00 -0.00 16 6 -0.14 -0.08 0.21 -0.00 -0.00 0.00 0.38 0.08 -0.00 17 6 0.09 -0.04 0.25 -0.00 -0.00 -0.00 0.29 0.02 0.16 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 0.09 -0.23 0.00 0.00 -0.00 -0.34 -0.08 0.02 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 6 -0.09 -0.13 0.46 -0.00 -0.00 0.00 0.22 0.04 0.02 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 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.24 0.07 -0.19 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.23 -0.06 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.06 0.05 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.04 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.00 0.02 0.00 0.01 -0.02 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 -0.18 0.03 -0.30 40 1 0.30 0.06 0.00 -0.00 0.00 -0.00 0.18 -0.04 0.32 41 1 -0.25 -0.01 -0.16 -0.00 -0.00 0.00 0.29 0.10 -0.16 42 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.36 -0.06 -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 0.00 47 1 -0.00 -0.00 0.00 0.11 0.06 -0.33 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.33 0.05 0.12 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2312.4868 3066.7651 3089.4243 Red. masses -- 12.6682 1.0366 1.0836 Frc consts -- 39.9139 5.7441 6.0936 IR Inten -- 266.6582 41.1980 11.2676 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 0.01 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 0.17 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.58 -0.43 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.08 -0.02 -0.01 34 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.03 -0.05 35 1 -0.00 0.00 -0.00 -0.29 -0.21 0.34 0.04 0.03 -0.04 36 1 -0.00 0.00 0.00 0.57 0.09 0.24 0.02 0.00 0.01 37 1 0.00 -0.00 0.00 -0.23 0.53 -0.16 -0.01 0.03 -0.01 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.01 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 -- 3090.8711 3161.2726 3176.9018 Red. masses -- 1.0631 1.1027 1.1034 Frc consts -- 5.9839 6.4926 6.5612 IR Inten -- 41.9315 37.5420 2.3085 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.06 -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 -0.06 -0.04 0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.82 0.25 0.08 -0.00 -0.00 -0.00 -0.46 -0.14 -0.05 34 1 -0.16 -0.21 0.42 0.00 -0.00 -0.00 -0.26 -0.37 0.74 35 1 0.01 0.00 -0.01 0.00 -0.02 0.02 0.03 0.02 -0.04 36 1 0.00 -0.00 0.00 -0.63 -0.11 -0.27 0.02 0.00 0.01 37 1 -0.00 0.00 -0.00 -0.26 0.64 -0.18 -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 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3181.8881 3197.5209 3205.7771 Red. masses -- 1.1024 1.0876 1.0893 Frc consts -- 6.5760 6.5514 6.5956 IR Inten -- 17.4800 12.4427 8.3643 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.00 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 0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 -0.02 -0.02 0.05 -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 -0.10 0.85 0.00 0.01 -0.06 46 1 0.00 0.00 0.00 -0.02 -0.00 -0.02 -0.32 -0.04 -0.23 47 1 -0.00 -0.00 -0.00 -0.40 -0.05 -0.29 0.05 0.01 0.03 48 1 0.00 0.00 -0.00 -0.01 -0.01 0.07 -0.07 -0.11 0.90 130 131 132 A A A Frequencies -- 3215.4101 3217.2362 3225.0601 Red. masses -- 1.0960 1.0874 1.0944 Frc consts -- 6.6760 6.6317 6.7064 IR Inten -- 18.9361 0.2642 4.4060 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 0.00 -0.04 30 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 -0.55 -0.25 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 0.49 0.00 0.00 -0.00 0.00 0.01 -0.05 46 1 0.08 0.01 0.05 -0.00 -0.00 -0.00 0.74 0.09 0.53 47 1 0.69 0.09 0.50 -0.00 -0.00 -0.00 -0.06 -0.01 -0.05 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 -- 3230.5487 3242.7160 3253.1580 Red. masses -- 1.0956 1.0939 1.0964 Frc consts -- 6.7366 6.7771 6.8363 IR Inten -- 11.1069 0.3058 4.7471 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 0.03 0.02 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.00 0.00 -0.00 0.06 0.03 -0.06 -0.00 -0.00 0.00 20 6 -0.02 0.01 -0.07 -0.00 0.00 -0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.04 -0.07 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 -0.01 0.03 -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 -0.32 -0.42 0.74 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 0.05 -0.30 0.28 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 -- 3258.3089 3272.7007 3656.8676 Red. masses -- 1.0989 1.0947 1.0668 Frc consts -- 6.8736 6.9082 8.4056 IR Inten -- 7.7080 2.1402 330.0204 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.06 0.01 5 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.01 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 -0.15 -0.19 0.33 -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 0.66 -0.61 -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 -- 6147.07010******************** X 0.99912 0.04141 0.00691 Y -0.04066 0.91355 0.40469 Z 0.01045 -0.40461 0.91443 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): 0.29359 0.06060 0.05944 Zero-point vibrational energy 939229.7 (Joules/Mol) 224.48129 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.28 30.71 33.19 45.82 53.57 (Kelvin) 73.61 80.21 99.13 103.46 129.72 168.81 197.30 206.18 225.08 269.38 289.38 304.39 320.08 343.14 345.09 401.13 410.30 416.03 435.12 454.71 485.58 526.66 564.11 580.13 584.10 611.90 643.47 670.15 688.27 744.04 760.49 777.89 794.34 818.01 826.61 832.50 877.12 878.51 901.50 917.40 952.07 961.63 987.97 995.82 1022.85 1032.54 1042.92 1082.23 1095.54 1107.01 1110.11 1127.10 1184.29 1198.68 1209.89 1214.34 1238.18 1263.28 1274.49 1322.86 1329.78 1377.14 1389.83 1389.89 1411.27 1416.00 1419.79 1450.33 1480.86 1488.58 1492.32 1534.54 1538.00 1597.97 1619.65 1626.60 1642.12 1666.07 1682.13 1687.46 1724.73 1729.26 1768.12 1773.88 1785.81 1790.60 1819.67 1881.98 1888.28 1895.05 1910.74 1934.26 1941.60 1953.28 1993.53 1997.41 2005.94 2007.85 2019.83 2063.91 2095.46 2100.34 2113.24 2119.34 2132.25 2146.23 2173.27 2210.41 2234.85 2249.56 2258.95 2321.27 2377.75 2402.95 2417.17 3327.15 4412.39 4444.99 4447.07 4548.37 4570.85 4578.03 4600.52 4612.40 4626.26 4628.89 4640.14 4648.04 4665.55 4680.57 4687.98 4708.69 5261.42 Zero-point correction= 0.357734 (Hartree/Particle) Thermal correction to Energy= 0.384283 Thermal correction to Enthalpy= 0.385228 Thermal correction to Gibbs Free Energy= 0.297108 Sum of electronic and zero-point Energies= -1794.930563 Sum of electronic and thermal Energies= -1794.904013 Sum of electronic and thermal Enthalpies= -1794.903069 Sum of electronic and thermal Free Energies= -1794.991189 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.141 101.930 185.463 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.961 Vibrational 239.364 95.969 104.387 Vibration 1 0.593 1.987 7.765 Vibration 2 0.593 1.985 6.505 Vibration 3 0.593 1.985 6.351 Vibration 4 0.594 1.983 5.711 Vibration 5 0.594 1.982 5.401 Vibration 6 0.595 1.977 4.772 Vibration 7 0.596 1.975 4.602 Vibration 8 0.598 1.969 4.185 Vibration 9 0.598 1.967 4.100 Vibration 10 0.602 1.956 3.657 Vibration 11 0.608 1.935 3.144 Vibration 12 0.614 1.916 2.844 Vibration 13 0.616 1.910 2.759 Vibration 14 0.620 1.895 2.592 Vibration 15 0.632 1.857 2.255 Vibration 16 0.638 1.838 2.123 Vibration 17 0.643 1.823 2.030 Vibration 18 0.648 1.807 1.939 Vibration 19 0.656 1.782 1.814 Vibration 20 0.657 1.779 1.804 Vibration 21 0.679 1.713 1.541 Vibration 22 0.683 1.701 1.502 Vibration 23 0.686 1.694 1.479 Vibration 24 0.694 1.669 1.403 Vibration 25 0.703 1.643 1.331 Vibration 26 0.718 1.601 1.224 Vibration 27 0.739 1.542 1.096 Vibration 28 0.760 1.487 0.992 Vibration 29 0.769 1.463 0.951 Vibration 30 0.771 1.457 0.941 Vibration 31 0.787 1.415 0.874 Vibration 32 0.806 1.367 0.804 Vibration 33 0.823 1.326 0.749 Vibration 34 0.835 1.298 0.714 Vibration 35 0.872 1.212 0.617 Vibration 36 0.884 1.187 0.590 Vibration 37 0.896 1.160 0.564 Vibration 38 0.907 1.135 0.540 Vibration 39 0.925 1.099 0.507 Vibration 40 0.931 1.086 0.496 Vibration 41 0.935 1.078 0.488 Vibration 42 0.969 1.011 0.433 Vibration 43 0.970 1.009 0.432 Q Log10(Q) Ln(Q) Total Bot 0.218746-136 -136.660059 -314.671415 Total V=0 0.768909D+28 27.885875 64.209601 Vib (Bot) 0.228185-152 -152.641713 -351.470534 Vib (Bot) 1 0.183065D+02 1.262604 2.907254 Vib (Bot) 2 0.970406D+01 0.986954 2.272545 Vib (Bot) 3 0.897784D+01 0.953172 2.194759 Vib (Bot) 4 0.650094D+01 0.812976 1.871946 Vib (Bot) 5 0.555849D+01 0.744956 1.715326 Vib (Bot) 6 0.403993D+01 0.606374 1.396229 Vib (Bot) 7 0.370591D+01 0.568895 1.309929 Vib (Bot) 8 0.299379D+01 0.476221 1.096540 Vib (Bot) 9 0.286745D+01 0.457496 1.053422 Vib (Bot) 10 0.228037D+01 0.358005 0.824338 Vib (Bot) 11 0.174286D+01 0.241262 0.555526 Vib (Bot) 12 0.148392D+01 0.171411 0.394689 Vib (Bot) 13 0.141767D+01 0.151576 0.349017 Vib (Bot) 14 0.129372D+01 0.111840 0.257522 Vib (Bot) 15 0.107002D+01 0.029392 0.067678 Vib (Bot) 16 0.990958D+00 -0.003945 -0.009083 Vib (Bot) 17 0.938233D+00 -0.027689 -0.063757 Vib (Bot) 18 0.888227D+00 -0.051476 -0.118528 Vib (Bot) 19 0.822715D+00 -0.084751 -0.195146 Vib (Bot) 20 0.817578D+00 -0.087471 -0.201409 Vib (Bot) 21 0.690046D+00 -0.161122 -0.370997 Vib (Bot) 22 0.672344D+00 -0.172409 -0.396986 Vib (Bot) 23 0.661652D+00 -0.179371 -0.413016 Vib (Bot) 24 0.627977D+00 -0.202056 -0.465251 Vib (Bot) 25 0.596208D+00 -0.224602 -0.517166 Vib (Bot) 26 0.551052D+00 -0.258807 -0.595926 Vib (Bot) 27 0.498703D+00 -0.302158 -0.695745 Vib (Bot) 28 0.457220D+00 -0.339875 -0.782591 Vib (Bot) 29 0.441006D+00 -0.355556 -0.818697 Vib (Bot) 30 0.437115D+00 -0.359404 -0.827559 Vib (Bot) 31 0.411193D+00 -0.385954 -0.888693 Vib (Bot) 32 0.384300D+00 -0.415330 -0.956332 Vib (Bot) 33 0.363422D+00 -0.439589 -1.012191 Vib (Bot) 34 0.350102D+00 -0.455806 -1.049532 Vib (Bot) 35 0.312950D+00 -0.504525 -1.161712 Vib (Bot) 36 0.302974D+00 -0.518594 -1.194107 Vib (Bot) 37 0.292857D+00 -0.533344 -1.228071 Vib (Bot) 38 0.283676D+00 -0.547177 -1.259921 Vib (Bot) 39 0.271087D+00 -0.566891 -1.305314 Vib (Bot) 40 0.266684D+00 -0.574003 -1.321690 Vib (Bot) 41 0.263720D+00 -0.578856 -1.332866 Vib (Bot) 42 0.242508D+00 -0.615274 -1.416721 Vib (Bot) 43 0.241880D+00 -0.616401 -1.419315 Vib (V=0) 0.802086D+12 11.904221 27.410482 Vib (V=0) 1 0.188133D+02 1.274464 2.934563 Vib (V=0) 2 0.102169D+02 1.009321 2.324047 Vib (V=0) 3 0.949175D+01 0.977346 2.250423 Vib (V=0) 4 0.702014D+01 0.846345 1.948783 Vib (V=0) 5 0.608093D+01 0.783970 1.805157 Vib (V=0) 6 0.457076D+01 0.659988 1.519679 Vib (V=0) 7 0.423949D+01 0.627313 1.444443 Vib (V=0) 8 0.353525D+01 0.548421 1.262785 Vib (V=0) 9 0.341071D+01 0.532845 1.226922 Vib (V=0) 10 0.283454D+01 0.452483 1.041881 Vib (V=0) 11 0.231316D+01 0.364206 0.838615 Vib (V=0) 12 0.206589D+01 0.315108 0.725563 Vib (V=0) 13 0.200326D+01 0.301738 0.694777 Vib (V=0) 14 0.188698D+01 0.275767 0.634977 Vib (V=0) 15 0.168108D+01 0.225588 0.519435 Vib (V=0) 16 0.160995D+01 0.206813 0.476206 Vib (V=0) 17 0.156315D+01 0.194000 0.446701 Vib (V=0) 18 0.151929D+01 0.181640 0.418241 Vib (V=0) 19 0.146274D+01 0.165166 0.380308 Vib (V=0) 20 0.145835D+01 0.163862 0.377305 Vib (V=0) 21 0.135215D+01 0.131026 0.301697 Vib (V=0) 22 0.133788D+01 0.126418 0.291088 Vib (V=0) 23 0.132933D+01 0.123632 0.284673 Vib (V=0) 24 0.130272D+01 0.114850 0.264452 Vib (V=0) 25 0.127812D+01 0.106570 0.245387 Vib (V=0) 26 0.124408D+01 0.094849 0.218398 Vib (V=0) 27 0.120619D+01 0.081416 0.187467 Vib (V=0) 28 0.117753D+01 0.070973 0.163421 Vib (V=0) 29 0.116670D+01 0.066958 0.154178 Vib (V=0) 30 0.116413D+01 0.066002 0.151975 Vib (V=0) 31 0.114736D+01 0.059701 0.137467 Vib (V=0) 32 0.113062D+01 0.053318 0.122770 Vib (V=0) 33 0.111812D+01 0.048489 0.111651 Vib (V=0) 34 0.111039D+01 0.045474 0.104708 Vib (V=0) 35 0.108986D+01 0.037372 0.086052 Vib (V=0) 36 0.108463D+01 0.035282 0.081240 Vib (V=0) 37 0.107945D+01 0.033204 0.076454 Vib (V=0) 38 0.107487D+01 0.031355 0.072197 Vib (V=0) 39 0.106876D+01 0.028880 0.066499 Vib (V=0) 40 0.106667D+01 0.028032 0.064546 Vib (V=0) 41 0.106529D+01 0.027466 0.063243 Vib (V=0) 42 0.105571D+01 0.023543 0.054211 Vib (V=0) 43 0.105543D+01 0.023431 0.053951 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.266877D+08 7.426311 17.099713 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000489 -0.000004352 -0.000002106 2 9 -0.000000316 -0.000003122 -0.000002275 3 9 0.000000383 0.000002136 -0.000002894 4 8 0.000000196 0.000001906 0.000000684 5 7 -0.000000255 -0.000001625 0.000003056 6 7 0.000000002 -0.000000310 -0.000001177 7 7 -0.000000121 0.000000252 0.000004476 8 7 -0.000000367 -0.000001660 0.000005076 9 7 0.000000314 0.000003356 0.000003003 10 6 0.000000054 0.000000053 -0.000000364 11 6 0.000000024 -0.000000491 -0.000002498 12 6 -0.000000286 -0.000001937 0.000001289 13 6 0.000000136 0.000000619 -0.000001061 14 6 0.000000330 0.000001553 -0.000004006 15 6 -0.000000108 -0.000001428 -0.000001904 16 6 -0.000000094 -0.000000996 -0.000001977 17 6 0.000000359 0.000002784 -0.000000821 18 6 -0.000000167 -0.000001598 -0.000000795 19 6 0.000000024 -0.000000528 -0.000002636 20 6 0.000000423 0.000003311 -0.000001400 21 6 -0.000000462 -0.000002649 0.000003494 22 6 -0.000000432 -0.000003876 -0.000001152 23 6 0.000000268 0.000001639 -0.000002303 24 6 -0.000000062 -0.000000583 0.000000040 25 6 -0.000000190 0.000000090 0.000005644 26 6 -0.000000273 -0.000001879 0.000000514 27 6 0.000000196 0.000001746 0.000000369 28 6 -0.000000153 -0.000000883 0.000001305 29 6 0.000000272 0.000002762 0.000001119 30 6 0.000000135 0.000001468 0.000001583 31 6 0.000000252 0.000002494 0.000002348 32 1 -0.000000108 -0.000001804 -0.000003424 33 1 -0.000000318 -0.000002057 0.000002043 34 1 -0.000000447 -0.000003522 0.000000458 35 1 0.000000454 0.000002871 -0.000003131 36 1 0.000000416 0.000002225 -0.000004485 37 1 0.000000317 0.000001118 -0.000005558 38 1 0.000000173 0.000002040 0.000002211 39 1 0.000000515 0.000004064 -0.000000102 40 1 -0.000000112 -0.000001833 -0.000003329 41 1 0.000000655 0.000005003 -0.000001184 42 1 -0.000000599 -0.000004182 0.000002574 43 1 -0.000000597 -0.000005251 -0.000000934 44 1 -0.000000063 0.000001319 0.000006923 45 1 -0.000000467 -0.000003687 0.000000308 46 1 0.000000344 0.000002754 0.000000006 47 1 -0.000000277 -0.000001888 0.000001647 48 1 0.000000520 0.000004578 0.000001346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006923 RMS 0.000002137 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000047 RMS 0.000000010 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 --- 0.00144 0.00185 0.00268 0.00290 0.00488 Eigenvalues --- 0.00570 0.00855 0.01040 0.01353 0.01374 Eigenvalues --- 0.01425 0.01552 0.01615 0.01702 0.01719 Eigenvalues --- 0.01827 0.01835 0.02171 0.02206 0.02274 Eigenvalues --- 0.02302 0.02306 0.02352 0.02415 0.02484 Eigenvalues --- 0.02614 0.02643 0.02744 0.02816 0.03384 Eigenvalues --- 0.03645 0.03689 0.03799 0.04112 0.04228 Eigenvalues --- 0.04377 0.04444 0.04676 0.04798 0.05179 Eigenvalues --- 0.05362 0.05644 0.06085 0.06721 0.07110 Eigenvalues --- 0.07715 0.07881 0.07928 0.08177 0.09245 Eigenvalues --- 0.09793 0.10476 0.10820 0.11168 0.11453 Eigenvalues --- 0.11596 0.11712 0.11732 0.11888 0.12231 Eigenvalues --- 0.12601 0.13225 0.13963 0.14537 0.15262 Eigenvalues --- 0.16020 0.17285 0.17332 0.17665 0.17973 Eigenvalues --- 0.18297 0.18575 0.18991 0.19146 0.19377 Eigenvalues --- 0.19593 0.19838 0.20835 0.21278 0.21438 Eigenvalues --- 0.22566 0.23152 0.23254 0.23481 0.24267 Eigenvalues --- 0.26566 0.27141 0.27547 0.28605 0.29565 Eigenvalues --- 0.30147 0.30253 0.30486 0.32605 0.33025 Eigenvalues --- 0.33946 0.34487 0.34744 0.34796 0.34904 Eigenvalues --- 0.34977 0.35382 0.35635 0.36219 0.36267 Eigenvalues --- 0.36465 0.36540 0.36840 0.36994 0.37060 Eigenvalues --- 0.37088 0.37299 0.37548 0.37580 0.38451 Eigenvalues --- 0.39338 0.39670 0.41045 0.41301 0.42618 Eigenvalues --- 0.42956 0.43941 0.44646 0.45444 0.46869 Eigenvalues --- 0.47261 0.47296 0.47747 0.48467 0.49247 Eigenvalues --- 0.49481 0.50887 0.52465 0.52636 0.53455 Eigenvalues --- 0.57165 0.60505 1.20081 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31859 -0.00000 0.00000 -0.00000 -0.00000 3.31859 R2 3.23271 0.00000 0.00000 0.00000 0.00000 3.23271 R3 2.56507 0.00000 0.00000 0.00000 0.00000 2.56507 R4 2.53950 -0.00000 0.00000 -0.00000 -0.00000 2.53950 R5 2.66795 -0.00000 0.00000 -0.00000 -0.00000 2.66795 R6 1.84054 0.00000 0.00000 0.00000 0.00000 1.84054 R7 2.57197 0.00000 0.00000 0.00000 0.00000 2.57197 R8 2.73760 0.00000 0.00000 0.00000 0.00000 2.73760 R9 2.54333 0.00000 0.00000 0.00000 0.00000 2.54333 R10 2.45865 -0.00000 0.00000 -0.00000 -0.00000 2.45865 R11 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R12 2.50952 0.00000 0.00000 -0.00000 -0.00000 2.50952 R13 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.20982 0.00000 0.00000 -0.00000 -0.00000 2.20982 R16 2.94485 0.00000 0.00000 -0.00000 -0.00000 2.94485 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89036 0.00000 0.00000 0.00000 0.00000 2.89036 R19 2.88155 0.00000 0.00000 0.00000 0.00000 2.88155 R20 2.83713 -0.00000 0.00000 -0.00000 -0.00000 2.83713 R21 2.07108 -0.00000 0.00000 -0.00000 -0.00000 2.07108 R22 2.06696 -0.00000 0.00000 0.00000 0.00000 2.06696 R23 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R24 2.63627 0.00000 0.00000 0.00000 0.00000 2.63627 R25 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R29 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R30 2.62877 0.00000 0.00000 0.00000 0.00000 2.62877 R31 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R32 2.60156 0.00000 0.00000 0.00000 0.00000 2.60156 R33 2.76644 -0.00000 0.00000 -0.00000 -0.00000 2.76644 R34 2.62182 -0.00000 0.00000 -0.00000 -0.00000 2.62182 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R39 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65406 -0.00000 0.00000 -0.00000 -0.00000 2.65406 R41 2.65308 -0.00000 0.00000 -0.00000 -0.00000 2.65308 R42 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R43 2.61429 0.00000 0.00000 0.00000 0.00000 2.61429 R44 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 R45 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R46 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R47 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R48 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R49 2.65236 0.00000 0.00000 0.00000 0.00000 2.65236 R50 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R51 2.69013 0.00000 0.00000 0.00000 0.00000 2.69013 A1 1.55765 -0.00000 0.00000 -0.00000 -0.00000 1.55765 A2 1.86474 -0.00000 0.00000 0.00000 0.00000 1.86474 A3 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A4 1.91197 -0.00000 0.00000 -0.00000 -0.00000 1.91197 A5 2.26757 0.00000 0.00000 -0.00000 -0.00000 2.26757 A6 1.95112 0.00000 0.00000 0.00000 0.00000 1.95112 A7 1.78003 0.00000 0.00000 0.00000 0.00000 1.78003 A8 1.78526 0.00000 0.00000 0.00000 0.00000 1.78526 A9 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.91490 0.00000 0.00000 0.00000 0.00000 1.91490 A14 1.92893 0.00000 0.00000 -0.00000 -0.00000 1.92893 A15 1.93796 -0.00000 0.00000 -0.00000 -0.00000 1.93796 A16 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A17 1.84964 0.00000 0.00000 0.00000 0.00000 1.84964 A18 1.92964 -0.00000 0.00000 -0.00000 -0.00000 1.92964 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.87868 0.00000 0.00000 0.00000 0.00000 1.87868 A21 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A22 1.90006 -0.00000 0.00000 -0.00000 -0.00000 1.90006 A23 1.87587 -0.00000 0.00000 -0.00000 -0.00000 1.87587 A24 1.89739 -0.00000 0.00000 0.00000 0.00000 1.89739 A25 1.95714 -0.00000 0.00000 -0.00000 -0.00000 1.95714 A26 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A27 2.14070 0.00000 0.00000 0.00000 0.00000 2.14070 A28 2.11282 -0.00000 0.00000 -0.00000 -0.00000 2.11282 A29 2.02962 -0.00000 0.00000 -0.00000 -0.00000 2.02962 A30 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92582 A31 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A32 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A33 1.89501 0.00000 0.00000 -0.00000 -0.00000 1.89501 A34 1.89198 -0.00000 0.00000 0.00000 0.00000 1.89198 A35 1.89017 -0.00000 0.00000 0.00000 0.00000 1.89017 A36 1.98684 0.00000 0.00000 0.00000 0.00000 1.98684 A37 2.11148 -0.00000 0.00000 -0.00000 -0.00000 2.11148 A38 2.18486 -0.00000 0.00000 -0.00000 -0.00000 2.18486 A39 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A40 2.04519 -0.00000 0.00000 -0.00000 -0.00000 2.04519 A41 2.16047 -0.00000 0.00000 -0.00000 -0.00000 2.16047 A42 2.13352 -0.00000 0.00000 -0.00000 -0.00000 2.13352 A43 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 A44 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A45 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A46 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A47 2.20045 -0.00000 0.00000 -0.00000 -0.00000 2.20045 A48 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A49 2.11296 -0.00000 0.00000 -0.00000 -0.00000 2.11296 A50 2.12472 -0.00000 0.00000 -0.00000 -0.00000 2.12472 A51 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A54 1.93150 0.00000 0.00000 0.00000 0.00000 1.93150 A55 2.13627 -0.00000 0.00000 -0.00000 -0.00000 2.13627 A56 2.21537 -0.00000 0.00000 0.00000 0.00000 2.21537 A57 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A58 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A59 2.25075 -0.00000 0.00000 -0.00000 -0.00000 2.25075 A60 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 A61 2.08420 -0.00000 0.00000 0.00000 0.00000 2.08420 A62 2.13078 0.00000 0.00000 0.00000 0.00000 2.13078 A63 2.12154 -0.00000 0.00000 -0.00000 -0.00000 2.12154 A64 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.01577 0.00000 0.00000 0.00000 0.00000 2.01577 A67 2.11539 -0.00000 0.00000 -0.00000 -0.00000 2.11539 A68 2.15200 -0.00000 0.00000 0.00000 0.00000 2.15200 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09742 -0.00000 0.00000 -0.00000 -0.00000 2.09742 A71 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A72 2.11104 -0.00000 0.00000 -0.00000 -0.00000 2.11104 A73 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A74 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A75 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A76 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A77 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A78 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A79 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A80 2.08941 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A81 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A82 2.09705 0.00000 0.00000 0.00000 0.00000 2.09705 A83 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A84 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A85 3.14214 -0.00000 0.00000 -0.00000 -0.00000 3.14214 D1 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D2 -3.12887 0.00000 0.00000 0.00000 0.00000 -3.12887 D3 -0.00651 -0.00000 0.00000 -0.00000 -0.00000 -0.00651 D4 -3.13664 -0.00000 0.00000 -0.00000 -0.00000 -3.13664 D5 -2.87720 -0.00000 0.00000 0.00000 0.00000 -2.87720 D6 -0.80213 0.00000 0.00000 0.00000 0.00000 -0.80213 D7 1.32126 -0.00000 0.00000 0.00000 0.00000 1.32126 D8 3.00397 -0.00000 0.00000 -0.00000 -0.00000 3.00397 D9 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D10 -1.03722 -0.00000 0.00000 -0.00000 -0.00000 -1.03722 D11 1.04781 0.00000 0.00000 -0.00000 -0.00000 1.04781 D12 3.10282 -0.00000 0.00000 -0.00000 -0.00000 3.10282 D13 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 D14 -2.28313 0.00000 0.00000 -0.00000 -0.00000 -2.28313 D15 -0.22811 -0.00000 0.00000 -0.00000 -0.00000 -0.22811 D16 -0.02296 0.00000 0.00000 0.00000 0.00000 -0.02296 D17 3.12840 0.00000 0.00000 0.00000 0.00000 3.12840 D18 -2.99037 0.00000 0.00000 0.00000 0.00000 -2.99037 D19 0.16100 -0.00000 0.00000 0.00000 0.00000 0.16100 D20 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D21 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D22 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D23 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D24 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D25 3.12815 0.00000 0.00000 0.00000 0.00000 3.12815 D26 0.01844 -0.00000 0.00000 -0.00000 -0.00000 0.01844 D27 -3.13348 -0.00000 0.00000 -0.00000 -0.00000 -3.13348 D28 -0.00832 0.00000 0.00000 0.00000 0.00000 -0.00832 D29 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D30 -0.94696 0.00000 0.00000 0.00000 0.00000 -0.94696 D31 1.22182 0.00000 0.00000 0.00000 0.00000 1.22182 D32 -3.01594 0.00000 0.00000 0.00000 0.00000 -3.01594 D33 -3.00635 0.00000 0.00000 0.00000 0.00000 -3.00635 D34 -0.83757 -0.00000 0.00000 0.00000 0.00000 -0.83756 D35 1.20786 0.00000 0.00000 0.00000 0.00000 1.20786 D36 1.14954 -0.00000 0.00000 0.00000 0.00000 1.14954 D37 -2.96486 -0.00000 0.00000 0.00000 0.00000 -2.96486 D38 -0.91944 -0.00000 0.00000 0.00000 0.00000 -0.91944 D39 1.28237 -0.00000 0.00000 -0.00000 -0.00000 1.28237 D40 -0.80427 -0.00000 0.00000 -0.00000 -0.00000 -0.80427 D41 -2.90561 -0.00000 0.00000 -0.00000 -0.00000 -2.90561 D42 -2.96258 -0.00000 0.00000 -0.00000 -0.00000 -2.96258 D43 1.23397 -0.00000 0.00000 -0.00000 -0.00000 1.23397 D44 -0.86737 -0.00000 0.00000 -0.00000 -0.00000 -0.86737 D45 -0.84362 0.00000 0.00000 -0.00000 -0.00000 -0.84362 D46 -2.93025 0.00000 0.00000 -0.00000 -0.00000 -2.93025 D47 1.25159 0.00000 0.00000 -0.00000 -0.00000 1.25159 D48 -3.05360 -0.00000 0.00000 -0.00000 -0.00000 -3.05360 D49 0.07756 -0.00000 0.00000 -0.00000 -0.00000 0.07756 D50 1.17543 0.00000 0.00000 -0.00000 -0.00000 1.17543 D51 -1.97660 0.00000 0.00000 -0.00000 -0.00000 -1.97660 D52 -0.94811 -0.00000 0.00000 -0.00000 -0.00000 -0.94811 D53 2.18305 -0.00000 0.00000 -0.00000 -0.00000 2.18305 D54 1.11762 -0.00000 0.00000 0.00000 0.00000 1.11762 D55 -0.98087 -0.00000 0.00000 0.00000 0.00000 -0.98087 D56 -3.07425 -0.00000 0.00000 0.00000 0.00000 -3.07425 D57 -1.06698 -0.00000 0.00000 0.00000 0.00000 -1.06698 D58 3.11772 0.00000 0.00000 0.00000 0.00000 3.11772 D59 1.02433 -0.00000 0.00000 0.00000 0.00000 1.02433 D60 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D61 1.05314 0.00000 0.00000 0.00000 0.00000 1.05314 D62 -1.04025 0.00000 0.00000 0.00000 0.00000 -1.04025 D63 1.78112 0.00000 0.00000 0.00000 0.00000 1.78112 D64 -1.35511 0.00000 0.00000 0.00000 0.00000 -1.35511 D65 -2.32866 0.00000 0.00000 0.00000 0.00000 -2.32866 D66 0.81829 -0.00000 0.00000 0.00000 0.00000 0.81829 D67 -0.24686 0.00000 0.00000 0.00000 0.00000 -0.24686 D68 2.90010 -0.00000 0.00000 0.00000 0.00000 2.90010 D69 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D70 3.12845 0.00000 0.00000 -0.00000 -0.00000 3.12845 D71 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D72 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D73 -3.13117 -0.00000 0.00000 0.00000 0.00000 -3.13117 D74 0.01654 -0.00000 0.00000 0.00000 0.00000 0.01654 D75 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D76 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D77 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13224 D78 -0.00711 0.00000 0.00000 -0.00000 -0.00000 -0.00711 D79 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D80 -3.13561 -0.00000 0.00000 -0.00000 -0.00000 -3.13561 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14043 -0.00000 0.00000 0.00000 0.00000 -3.14043 D83 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D84 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D85 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D86 3.13315 -0.00000 0.00000 0.00000 0.00000 3.13315 D87 -3.13337 -0.00000 0.00000 -0.00000 -0.00000 -3.13337 D88 -0.00447 -0.00000 0.00000 0.00000 0.00000 -0.00447 D89 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D90 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D91 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D92 3.13544 0.00000 0.00000 0.00000 0.00000 3.13544 D93 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D94 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D95 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D98 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D99 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D102 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D103 -0.00140 -0.00000 0.00000 0.00000 0.00000 -0.00140 D104 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D105 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D106 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D108 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D109 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D110 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D111 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D112 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D113 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D114 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D115 3.14066 -0.00000 0.00000 -0.00000 -0.00000 3.14066 D116 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D117 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 -0.00062 -0.00000 0.00000 0.00000 0.00000 -0.00062 D122 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D123 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D124 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.895363D-14 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7561 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7107 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3574 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3438 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4118 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.361 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4487 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3459 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3011 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3778 -DE/DX = 0.0 ! ! R12 R(7,25) 1.328 -DE/DX = 0.0 ! ! R13 R(8,21) 1.325 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3555 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1694 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5583 -DE/DX = 0.0 ! ! R17 R(10,12) 1.546 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5295 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5248 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5013 -DE/DX = 0.0 ! ! R21 R(11,32) 1.096 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0938 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0907 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3951 -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) 1.3911 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0848 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3767 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4639 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3874 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3866 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0814 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0807 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4045 -DE/DX = 0.0 ! ! R41 R(24,27) 1.404 -DE/DX = 0.0 ! ! R42 R(25,44) 1.081 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3834 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0856 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3846 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0845 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4048 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4036 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4236 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2468 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.842 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8047 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5481 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9225 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.791 -DE/DX = 0.0 ! ! A7 A(5,7,25) 101.9881 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.2876 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8282 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7828 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7635 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1598 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.7157 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5193 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0368 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.1652 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9768 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5604 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2657 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.6405 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7342 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8656 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4794 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7125 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1357 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8472 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.6531 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.0558 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2886 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3416 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7258 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4249 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.5759 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.4022 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.299 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8376 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9788 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.183 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0289 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1809 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.786 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2417 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8418 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9156 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6527 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.2705 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.0764 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1989 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0637 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7373 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3999 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5961 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.004 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.6665 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.3992 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9316 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4697 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5681 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9583 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4993 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4161 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0846 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5554 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8508 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5938 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.4948 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.2028 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.3004 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9871 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1734 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8394 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9534 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7789 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2676 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.905 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3353 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7596 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9231 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3627 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7142 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6374 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1519 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2107 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0191 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0316 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4544 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.2712 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3733 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.7165 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.8516 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -45.9587 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.7027 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1147 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9256 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.4282 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.0351 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.7787 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.7232 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.8136 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.07 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.3157 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2443 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3354 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.2246 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3962 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.3159 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0998 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.8893 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2736 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.2298 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0564 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5351 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4766 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.9684 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -54.2569 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.0052 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.8005 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.251 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.9889 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.2054 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 65.8639 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.874 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.6798 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.4742 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -46.081 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.479 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.7434 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.7014 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.6966 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.3359 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.8912 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.7109 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.9581 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.4441 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.3471 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.2506 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.3228 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 125.0794 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0347 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1995 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1418 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.1334 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.6323 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.69 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.4251 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3406 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.6017 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 102.0509 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.6419 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.4226 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 46.8845 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -14.1438 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.1633 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.0104 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.2472 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4184 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1816 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.4027 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9476 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0359 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.6137 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.464 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.4072 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2142 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6571 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0651 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9335 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.7076 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.291 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2436 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.5164 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.5291 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2564 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) 179.9047 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) -0.1158 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -0.3321 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 179.6474 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9743 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.1013 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1554 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.769 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8923 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0315 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1091 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9672 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.8994 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.1083 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.0804 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.9119 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.8826 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.1306 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.0975 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8892 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.0062 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9812 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) -179.9862 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.0263 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0402 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.9569 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9463 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0565 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0526 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9421 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.9599 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.0455 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0357 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9589 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9671 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0382 -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 0.313045D+01 0.795680D+01 0.265410D+02 x -0.212085D+01 -0.539066D+01 -0.179813D+02 y -0.112864D+01 -0.286871D+01 -0.956900D+01 z 0.200696D+01 0.510117D+01 0.170157D+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 0.374530D+03 0.554996D+02 0.617517D+02 aniso 0.300498D+03 0.445292D+02 0.495455D+02 xx 0.527399D+03 0.781525D+02 0.869564D+02 yx 0.416634D+02 0.617388D+01 0.686937D+01 yy 0.218148D+03 0.323261D+02 0.359677D+02 zx -0.472080D+02 -0.699550D+01 -0.778354D+01 zy -0.470836D+02 -0.697707D+01 -0.776303D+01 zz 0.378043D+03 0.560202D+02 0.623309D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.76030137 -0.98909146 3.16061765 9 -2.34875832 0.36682855 7.35308996 9 -11.12064103 -0.80415036 7.73801249 8 -2.74645596 0.09597704 -0.68633646 7 -2.52208316 4.69681588 2.56914392 7 2.71794339 -2.09888559 -1.11140667 7 -3.82747536 5.27387095 0.42951572 7 -5.23196750 7.61747718 3.73531053 7 9.58140601 -2.61882579 -13.75974075 6 -2.17096770 0.09827823 1.91881047 6 -0.40639287 -2.20886076 2.40414638 6 -0.78168542 2.58365244 2.57306830 6 -4.57634330 -0.16426350 3.49977179 6 -1.60087103 -4.64622733 1.43679531 6 2.16908636 -1.84355783 1.27155948 6 -4.57100206 -0.02114296 6.13214968 6 -6.92388748 -0.54199516 2.35445960 6 5.23247036 -1.61349824 -1.58152125 6 -6.72486868 -0.22421445 7.60516265 6 -9.14345065 -0.76390111 3.74539824 6 -3.40837993 6.08495822 4.50720719 6 6.62577515 -0.97452187 0.52050505 6 -8.99960985 -0.59920323 6.35661219 6 6.18818015 -1.81559522 -4.16976216 6 -5.41570036 7.03640386 1.24727239 6 8.73308051 -1.33750733 -4.75194576 6 4.54344907 -2.50252665 -6.13491923 6 9.61335866 -1.53891749 -7.20532025 6 5.40223553 -2.71099204 -8.59773206 6 7.95039866 -2.23065365 -9.15553893 6 8.84609688 -2.44314215 -11.68326436 1 -0.17712190 -2.32887298 4.45900028 1 0.68089585 2.91974452 1.15172012 1 0.10193635 2.51281797 4.43387136 1 -1.82691223 -4.56997784 -0.61094034 1 -3.45725530 -4.94052634 2.29318221 1 -0.40898651 -6.26603771 1.90086678 1 -3.44702470 1.75201500 -1.07916086 1 -6.98149769 -0.67271721 0.30951156 1 -6.62575078 -0.09027525 9.64447649 1 -10.95451490 -1.05875925 2.83613000 1 -2.66233742 5.92112627 6.40267395 1 8.61343243 -0.52535189 0.65570008 1 -6.74141209 7.93647184 -0.01973428 1 10.04640623 -0.80030735 -3.27039502 1 2.57637218 -2.86965072 -5.69229240 1 11.58326713 -1.16561376 -7.63241343 1 4.11563049 -3.24441115 -10.10226294 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.313045D+01 0.795680D+01 0.265410D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.313045D+01 0.795680D+01 0.265410D+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 0.374530D+03 0.554996D+02 0.617517D+02 aniso 0.300498D+03 0.445292D+02 0.495455D+02 xx 0.406481D+03 0.602343D+02 0.670197D+02 yx 0.112587D+00 0.166836D-01 0.185630D-01 yy 0.208168D+03 0.308473D+02 0.343222D+02 zx -0.722250D+02 -0.107026D+02 -0.119083D+02 zy 0.387486D+02 0.574195D+01 0.638878D+01 zz 0.508941D+03 0.754173D+02 0.839130D+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,0.7592863527,-1.45988399 85,2.5901928595\F,-3.5603532565,-1.0391431602,1.7225372106\F,-6.949740 9034,-0.992266802,-1.5151118073\O,-0.8083776343,0.3940263446,-1.199174 207\N,-2.2523533904,1.9970679073,0.8635034277\N,1.5997755116,-1.024736 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-1.4973219186\C,6.4885535439,0.0336594899,-0.6813726083\C,7.7529279031 ,0.3418332886,-1.2583501601\H,-1.4826954588,-1.9715446804,1.0049407003 \H,-0.3833304509,1.1493210691,1.1918931318\H,-1.7486569791,0.370447304 9,2.0201954236\H,-0.117402513,-1.9663303823,-1.7341332186\H,-1.7508266 568,-2.5725464368,-1.404074678\H,-0.343855153,-3.3836573991,-0.6972201 361\H,-1.065016556,1.3310764174,-1.2676551875\H,-2.7191470556,0.163034 331,-2.526295408\H,-5.9761214216,-1.3621771094,0.8793482553\H,-5.10897 82013,-0.1941948064,-3.1671429344\H,-3.7766121236,1.8732861411,2.34736 74819\H,3.0895203432,-1.0594935346,3.2102456505\H,-3.1876692388,4.4018 79995,-0.90939608\H,5.0649434,-0.5572829278,2.3395591425\H,3.248823935 2,-0.5151761579,-1.5549995886\H,7.2433657224,-0.024110618,1.340988243\ H,5.4460961464,0.0223493971,-2.5707829499\\Version=ES64L-G16RevA.03\HF =-1795.2882968\RMSD=8.557e-09\RMSF=2.137e-06\ZeroPoint=0.3577337\Therm al=0.3842834\Dipole=-2.1208475,-1.128639,2.0069564\DipoleDeriv=-0.4245 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SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 4 hours 45 minutes 32.2 seconds. Elapsed time: 0 days 1 hours 11 minutes 27.0 seconds. File lengths (MBytes): RWF= 1793 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 13 19:48:26 2023.