Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_IR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-123453.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= 123455. 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 25-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm opt=(vtight, maxcycles=200) freq int=ultrafi ne EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=1703000) IOp(3 /176=1261000) ---------------------------------------------------------------------- 1/6=200,7=1,18=20,19=15,26=4,38=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=1,71=1,74=-5,75=-5,124=31,174=1000000,175=1703000,176=1261000/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/6=200,7=1,18=20,19=15,26=4/3(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=1,71=1,74=-5,75=-5,124=31,174=1000000,175=1703000,176=1261000/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/6=200,7=1,18=20,19=15,26=4/3(-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 0.74322 -1.81239 2.57443 F -3.57118 -1.05089 1.77297 F -7.05732 -1.1054 -1.3743 O -0.88064 0.23773 -1.30789 N -2.08353 2.05769 0.6884 N 1.54197 -1.03846 0.25029 N -1.76903 2.76115 -0.4343 N -3.42252 3.80291 0.71032 N 8.62931 1.06459 -1.63894 C -1.56285 -0.23115 -0.16432 C -0.8971 -1.59589 0.24614 C -1.4024 0.80501 0.98441 C -3.05464 -0.46668 -0.47809 C -0.80974 -2.5565 -0.95386 C 0.4701 -1.42767 0.86832 C -3.98468 -0.86327 0.48676 C -3.54733 -0.29881 -1.77816 C 2.65159 -1.00803 1.07646 C -5.3284 -1.08411 0.22087 C -4.88829 -0.50873 -2.09739 C -3.07248 2.69649 1.34854 C 2.40616 -1.39409 2.37284 C -5.75916 -0.89799 -1.0876 C 3.94322 -0.5743 0.51336 C -2.60245 3.7928 -0.3719 C 5.13424 -0.62518 1.25855 C 3.99515 -0.09274 -0.80637 C 6.33797 -0.20502 0.71051 C 5.19538 0.32916 -1.36333 C 6.37929 0.27796 -0.60902 C 7.62053 0.71203 -1.17815 H -1.54803 -2.03546 1.00792 H -0.33814 1.01353 1.11262 H -1.81164 0.42417 1.91958 H -0.14913 -2.14227 -1.71599 H -1.79763 -2.71979 -1.39162 H -0.41186 -3.5226 -0.63142 H -1.03304 1.20161 -1.37135 H -2.84439 -0.00311 -2.54752 H -6.0101 -1.3889 1.00519 H -5.2596 -0.37588 -3.10695 H -3.49281 2.32708 2.27345 H 3.093 -1.45139 3.20406 H -2.61048 4.56118 -1.13217 H 5.12681 -1.00327 2.27561 H 3.07778 -0.05526 -1.38191 H 7.25135 -0.2498 1.29374 H 5.22511 0.70077 -2.382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7701 estimate D2E/DX2 ! ! R2 R(1,22) 1.7266 estimate D2E/DX2 ! ! R3 R(2,16) 1.364 estimate D2E/DX2 ! ! R4 R(3,23) 1.3455 estimate D2E/DX2 ! ! R5 R(4,10) 1.4117 estimate D2E/DX2 ! ! R6 R(4,38) 0.9779 estimate D2E/DX2 ! ! R7 R(5,7) 1.3617 estimate D2E/DX2 ! ! R8 R(5,12) 1.4563 estimate D2E/DX2 ! ! R9 R(5,21) 1.3498 estimate D2E/DX2 ! ! R10 R(6,15) 1.2971 estimate D2E/DX2 ! ! R11 R(6,18) 1.3837 estimate D2E/DX2 ! ! R12 R(7,25) 1.3277 estimate D2E/DX2 ! ! R13 R(8,21) 1.3244 estimate D2E/DX2 ! ! R14 R(8,25) 1.3579 estimate D2E/DX2 ! ! R15 R(9,31) 1.1637 estimate D2E/DX2 ! ! R16 R(10,11) 1.573 estimate D2E/DX2 ! ! R17 R(10,12) 1.5553 estimate D2E/DX2 ! ! R18 R(10,13) 1.5425 estimate D2E/DX2 ! ! R19 R(11,14) 1.5396 estimate D2E/DX2 ! ! R20 R(11,15) 1.5115 estimate D2E/DX2 ! ! R21 R(11,32) 1.0942 estimate D2E/DX2 ! ! R22 R(12,33) 1.092 estimate D2E/DX2 ! ! R23 R(12,34) 1.0895 estimate D2E/DX2 ! ! R24 R(13,16) 1.3976 estimate D2E/DX2 ! ! R25 R(13,17) 1.4004 estimate D2E/DX2 ! ! R26 R(14,35) 1.0903 estimate D2E/DX2 ! ! R27 R(14,36) 1.0928 estimate D2E/DX2 ! ! R28 R(14,37) 1.0934 estimate D2E/DX2 ! ! R29 R(16,19) 1.3875 estimate D2E/DX2 ! ! R30 R(17,20) 1.3943 estimate D2E/DX2 ! ! R31 R(17,39) 1.0833 estimate D2E/DX2 ! ! R32 R(18,22) 1.3747 estimate D2E/DX2 ! ! R33 R(18,24) 1.4743 estimate D2E/DX2 ! ! R34 R(19,23) 1.3901 estimate D2E/DX2 ! ! R35 R(19,40) 1.0829 estimate D2E/DX2 ! ! R36 R(20,23) 1.3891 estimate D2E/DX2 ! ! R37 R(20,41) 1.0839 estimate D2E/DX2 ! ! R38 R(21,42) 1.081 estimate D2E/DX2 ! ! R39 R(22,43) 1.0798 estimate D2E/DX2 ! ! R40 R(24,26) 1.4059 estimate D2E/DX2 ! ! R41 R(24,27) 1.4058 estimate D2E/DX2 ! ! R42 R(25,44) 1.081 estimate D2E/DX2 ! ! R43 R(26,28) 1.3877 estimate D2E/DX2 ! ! R44 R(26,45) 1.0851 estimate D2E/DX2 ! ! R45 R(27,29) 1.3888 estimate D2E/DX2 ! ! R46 R(27,46) 1.0836 estimate D2E/DX2 ! ! R47 R(28,30) 1.4057 estimate D2E/DX2 ! ! R48 R(28,47) 1.0846 estimate D2E/DX2 ! ! R49 R(29,30) 1.4047 estimate D2E/DX2 ! ! R50 R(29,48) 1.0847 estimate D2E/DX2 ! ! R51 R(30,31) 1.4328 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.0498 estimate D2E/DX2 ! ! A2 A(10,4,38) 107.7358 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.2609 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.1454 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.57 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.6302 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.5727 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.6052 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.1586 estimate D2E/DX2 ! ! A10 A(4,10,12) 109.0968 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.6883 estimate D2E/DX2 ! ! A12 A(11,10,12) 109.9757 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.2648 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.5934 estimate D2E/DX2 ! ! A15 A(10,11,14) 111.2208 estimate D2E/DX2 ! ! A16 A(10,11,15) 113.1846 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.167 estimate D2E/DX2 ! ! A18 A(14,11,15) 109.8128 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.0101 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.2315 estimate D2E/DX2 ! ! A21 A(5,12,10) 112.005 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.3868 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.4252 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.3284 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.2435 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3923 estimate D2E/DX2 ! ! A27 A(10,13,16) 123.1255 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.7167 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.1557 estimate D2E/DX2 ! ! A30 A(11,14,35) 110.0074 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.742 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.0035 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.9335 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.7427 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.3636 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.3884 estimate D2E/DX2 ! ! A37 A(1,15,11) 120.805 estimate D2E/DX2 ! ! A38 A(6,15,11) 125.7852 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.2292 estimate D2E/DX2 ! ! A40 A(2,16,19) 116.8981 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.8726 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.1986 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.6296 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.1701 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.4372 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.7487 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.8133 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.3349 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.0407 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.6244 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.6001 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.6188 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7811 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.6918 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.7931 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.5143 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.493 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.6578 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.8486 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.6137 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.5488 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.8374 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.9463 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.4527 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.601 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.9827 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.5963 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.4202 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.9684 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.2411 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.789 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.8287 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.6324 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.5387 estimate D2E/DX2 ! ! A75 A(26,28,30) 120.014 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.371 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6147 estimate D2E/DX2 ! ! A78 A(27,29,30) 120.1289 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.2899 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.5812 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.4585 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.1588 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.3827 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9237 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9762 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3493 estimate D2E/DX2 ! ! D2 D(22,1,15,11) 178.7583 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.2481 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.5132 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -158.7489 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -39.7197 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 82.1925 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 178.4739 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.0627 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -57.5421 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 61.9136 estimate D2E/DX2 ! ! D12 D(7,5,12,34) -179.9837 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 120.4818 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -120.0625 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -1.9598 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -0.3439 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 179.9687 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -178.5371 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 1.7755 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.3478 estimate D2E/DX2 ! ! D21 D(18,6,15,11) -178.6632 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.1528 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.5423 estimate D2E/DX2 ! ! D24 D(5,7,25,8) 0.2379 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.9365 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 0.4536 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.8733 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4372 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.8705 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -51.1819 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 73.0017 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -169.6314 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.6426 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -45.459 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 71.9079 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 68.7907 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -167.0257 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -49.6587 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 66.6739 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -52.8161 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -173.085 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -176.0659 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 64.4441 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -55.8248 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -55.2957 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -174.7856 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 64.9455 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -176.4962 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 4.0446 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 65.726 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -113.7333 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -55.4664 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 125.0744 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.3312 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.142 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -175.9024 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -61.7405 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 177.7863 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 58.0259 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.9445 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.5823 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.1781 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 112.6271 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -69.1731 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -122.4246 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 55.7752 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -4.1146 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 174.0852 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.2399 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.7571 estimate D2E/DX2 ! ! D71 D(17,13,16,2) 179.7219 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2751 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.7271 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.2065 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.2316 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.2889 estimate D2E/DX2 ! ! D77 D(2,16,19,23) -179.8813 estimate D2E/DX2 ! ! D78 D(2,16,19,40) 0.1369 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1157 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.8661 estimate D2E/DX2 ! ! D81 D(13,17,20,23) -0.037 estimate D2E/DX2 ! ! D82 D(13,17,20,41) 179.9895 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.4717 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.5019 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.116 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -179.6204 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.7821 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.0457 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -174.5149 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 5.5563 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 5.8319 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -174.0969 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.985 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.1 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.0333 estimate D2E/DX2 ! ! D96 D(40,19,23,20) -179.9183 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9786 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1374 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0473 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8366 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.6576 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 0.8014 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.2717 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.2693 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.6966 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.1959 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.2346 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.8729 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.1254 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.9147 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.4222 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.3672 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.052 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8963 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.9424 estimate D2E/DX2 ! ! D116 D(46,27,29,48) -0.0059 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.0623 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9728 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.7286 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.1819 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.0987 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.991 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.9526 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0423 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 200 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743219 -1.812392 2.574430 2 9 0 -3.571181 -1.050892 1.772966 3 9 0 -7.057324 -1.105399 -1.374300 4 8 0 -0.880642 0.237731 -1.307886 5 7 0 -2.083529 2.057688 0.688398 6 7 0 1.541973 -1.038465 0.250287 7 7 0 -1.769026 2.761147 -0.434304 8 7 0 -3.422519 3.802905 0.710324 9 7 0 8.629314 1.064589 -1.638940 10 6 0 -1.562846 -0.231154 -0.164322 11 6 0 -0.897098 -1.595887 0.246141 12 6 0 -1.402395 0.805005 0.984409 13 6 0 -3.054642 -0.466676 -0.478094 14 6 0 -0.809740 -2.556497 -0.953857 15 6 0 0.470096 -1.427670 0.868324 16 6 0 -3.984676 -0.863269 0.486764 17 6 0 -3.547334 -0.298810 -1.778162 18 6 0 2.651585 -1.008030 1.076463 19 6 0 -5.328399 -1.084108 0.220872 20 6 0 -4.888294 -0.508733 -2.097387 21 6 0 -3.072477 2.696494 1.348542 22 6 0 2.406158 -1.394090 2.372838 23 6 0 -5.759158 -0.897988 -1.087602 24 6 0 3.943215 -0.574298 0.513362 25 6 0 -2.602445 3.792804 -0.371895 26 6 0 5.134240 -0.625181 1.258547 27 6 0 3.995146 -0.092743 -0.806368 28 6 0 6.337967 -0.205018 0.710511 29 6 0 5.195375 0.329162 -1.363332 30 6 0 6.379294 0.277956 -0.609017 31 6 0 7.620528 0.712025 -1.178149 32 1 0 -1.548028 -2.035457 1.007916 33 1 0 -0.338143 1.013527 1.112618 34 1 0 -1.811637 0.424167 1.919575 35 1 0 -0.149133 -2.142269 -1.715985 36 1 0 -1.797626 -2.719785 -1.391619 37 1 0 -0.411861 -3.522601 -0.631419 38 1 0 -1.033043 1.201612 -1.371352 39 1 0 -2.844385 -0.003108 -2.547523 40 1 0 -6.010098 -1.388897 1.005187 41 1 0 -5.259598 -0.375876 -3.106950 42 1 0 -3.492812 2.327075 2.273447 43 1 0 3.093000 -1.451393 3.204059 44 1 0 -2.610480 4.561180 -1.132174 45 1 0 5.126814 -1.003274 2.275612 46 1 0 3.077777 -0.055261 -1.381911 47 1 0 7.251354 -0.249802 1.293736 48 1 0 5.225111 0.700770 -2.382002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453793 0.000000 3 F 8.771589 4.696961 0.000000 4 O 4.681058 4.288496 6.321377 0.000000 5 N 5.150256 3.612847 6.244876 2.957081 0.000000 6 N 2.576550 5.335077 8.751667 3.150499 4.787731 7 N 6.023381 4.759353 6.618147 2.814249 1.361700 8 N 7.236009 4.970981 6.453597 4.821284 2.199808 9 N 9.392550 12.844004 15.838229 9.551573 11.007622 10 C 3.913951 2.908344 5.693649 1.411734 2.497407 11 C 2.856299 3.127129 6.388646 2.403628 3.866758 12 C 3.739331 2.961386 6.418051 2.418397 1.456290 13 C 5.054958 2.382308 4.151219 2.431259 2.945535 14 C 3.926090 4.162687 6.427656 2.817459 5.060656 15 C 1.770143 4.158396 7.860997 3.055150 4.324476 16 C 5.254729 1.364000 3.600466 3.750733 3.490989 17 C 6.296414 3.629973 3.624047 2.760486 3.712105 18 C 2.555927 6.261771 10.013922 4.440008 5.654248 19 C 6.552418 2.344763 2.352490 4.885376 4.540776 20 C 7.432317 4.124119 2.362955 4.152324 4.713154 21 C 6.032611 3.804174 6.143880 4.231580 1.349771 22 C 1.726552 6.017160 10.182430 5.197463 5.908418 23 C 7.518479 3.604646 1.345530 5.013811 5.039885 24 C 4.002606 7.634127 11.173952 5.219764 6.578726 25 C 7.161880 5.385190 6.696503 4.059462 2.098600 26 C 4.735196 8.730991 12.481856 6.596211 7.721337 27 C 4.996200 8.051107 11.113285 4.912641 6.618834 28 C 6.112205 10.001776 13.586425 7.508546 8.720202 29 C 6.317746 9.412408 12.336398 6.076958 7.757567 30 C 6.802149 10.317540 13.529303 7.293607 8.744719 31 C 8.231155 11.707746 14.791242 8.515379 9.973140 32 H 2.784517 2.376514 6.073903 3.312963 4.140373 33 H 3.360365 3.892354 7.471412 2.599039 2.077645 34 H 3.458080 2.300715 6.380158 3.364226 2.063520 35 H 4.394630 5.007424 6.993922 2.523103 5.211774 36 H 4.796749 3.993157 5.501906 3.097543 5.218473 37 H 3.812675 4.676721 7.110339 3.849345 5.972940 38 H 5.273379 4.626300 6.450912 0.977916 2.465554 39 H 6.509901 4.504743 4.510028 2.334736 3.911134 40 H 6.946162 2.579156 2.615150 5.857264 5.234238 41 H 8.389009 5.207685 2.601173 4.773720 5.514917 42 H 5.930408 3.415741 6.147657 4.900483 2.137996 43 H 2.459314 6.827865 11.140474 6.245048 6.740820 44 H 8.099915 6.392037 7.207161 4.659981 3.140005 45 H 4.467647 8.712637 12.719493 7.104300 7.992358 46 H 4.918364 7.426518 10.189363 3.969938 5.948934 47 H 6.814520 10.862719 14.580423 8.551929 9.634884 48 H 7.139297 9.884677 12.455357 6.216780 8.042686 6 7 8 9 10 6 N 0.000000 7 N 5.086102 0.000000 8 N 6.949581 2.264834 0.000000 9 N 7.630362 10.604477 12.580306 0.000000 10 C 3.234742 3.011522 4.527364 10.379478 0.000000 11 C 2.501960 4.495221 5.978308 10.068972 1.572958 12 C 3.550580 2.444106 3.625387 10.372296 1.555298 13 C 4.688961 3.474704 4.447133 11.840911 1.542524 14 C 3.047120 5.428398 7.073762 10.132983 2.568609 15 C 1.297062 4.925109 6.521988 8.892163 2.575046 16 C 5.534480 4.346707 4.705229 12.936305 2.586260 17 C 5.528358 3.785719 4.799188 12.253530 2.558759 18 C 1.383738 6.002576 7.757183 6.884941 4.461447 19 C 6.870587 5.280566 5.268286 14.244071 3.880115 20 C 6.865896 4.815371 5.349950 13.616580 3.856474 21 C 6.037320 2.209458 1.324385 12.186881 3.624757 22 C 2.319161 6.525197 7.984121 7.801739 4.852071 23 C 7.424028 5.453184 5.548947 14.532165 4.348120 24 C 2.459801 6.682287 8.570457 5.410904 5.558211 25 C 6.395660 1.327704 1.357874 11.627595 4.161261 26 C 3.753901 7.873249 9.650213 4.844202 6.857899 27 C 2.833543 6.442732 8.514586 4.848516 5.596665 28 C 4.889581 8.708161 10.551329 3.518820 7.949142 29 C 4.221554 7.435087 9.520244 3.522606 6.886591 30 C 5.086358 8.520087 10.499594 2.596560 7.970855 31 C 6.484865 9.639291 11.621908 1.163735 9.287184 32 H 3.334082 5.013606 6.139116 10.963322 2.151713 33 H 2.913610 2.737621 4.178019 9.380243 2.163262 34 H 4.021507 3.317233 3.933586 11.049282 2.198629 35 H 2.818590 5.320738 7.207435 9.346176 2.838768 36 H 4.083579 5.563981 7.043005 11.095212 2.784720 37 H 3.281129 6.431659 8.032893 10.188241 3.518035 38 H 3.778672 1.962621 4.099963 9.667033 1.946903 39 H 5.304700 3.641867 5.043168 11.559034 2.715510 40 H 7.597793 6.105874 5.808383 15.077247 4.741959 41 H 7.613897 5.400745 5.950517 14.040366 4.727153 42 H 6.385068 3.239101 2.150900 12.800257 4.026416 43 H 3.361691 7.390702 8.733748 7.774032 5.874681 44 H 7.107045 2.105988 2.151555 11.782017 5.000074 45 H 4.117556 8.310663 9.931796 5.645111 7.162472 46 H 2.447336 5.685210 7.843261 5.669188 4.800921 47 H 5.857287 9.665360 11.432251 3.496711 8.934003 48 H 4.849679 7.546962 9.693669 3.503299 7.201593 11 12 13 14 15 11 C 0.000000 12 C 2.562157 0.000000 13 C 2.540596 2.546764 0.000000 14 C 1.539610 3.925278 3.103754 0.000000 15 C 1.511499 2.916254 3.893601 2.496512 0.000000 16 C 3.182415 3.114316 1.397569 3.875904 4.506565 17 C 3.578262 3.667556 1.400393 3.642945 4.941453 18 C 3.691634 4.441883 5.938917 4.301246 2.231214 19 C 4.460828 4.423262 2.457590 4.895528 5.844636 20 C 4.754332 4.834756 2.446663 4.704849 6.192918 21 C 4.936810 2.549411 3.652747 6.165625 5.457945 22 C 3.933836 4.611814 6.229627 4.770754 2.452147 23 C 5.089751 5.116131 2.805697 5.221616 6.550558 24 C 4.954158 5.540750 7.068562 5.354664 3.593995 25 C 5.685786 3.493798 4.284732 6.623148 6.183203 26 C 6.192275 6.696878 8.372505 6.629903 4.748737 27 C 5.225062 5.757281 7.067326 5.401737 4.124633 28 C 7.382162 7.810786 9.471132 7.706445 5.995973 29 C 6.588964 7.019180 8.335453 6.675036 5.513167 30 C 7.562305 7.960620 9.464183 7.735325 6.325371 31 C 8.938960 9.278925 10.762837 9.044499 7.739188 32 H 1.094181 2.844290 2.634233 2.159885 2.112277 33 H 2.805754 1.092040 3.478611 4.151842 2.583094 34 H 2.778017 1.089519 2.843849 4.259667 3.121015 35 H 2.169775 4.189179 3.575188 1.090333 2.751863 36 H 2.180907 4.269176 2.736991 1.092802 3.452458 37 H 2.172048 4.724429 4.043078 1.093449 2.723199 38 H 3.234311 2.417298 2.769108 3.787816 3.766789 39 H 3.759445 3.899606 2.131112 3.633091 4.968216 40 H 5.173177 5.103388 3.432977 5.678456 6.481755 41 H 5.635872 5.745582 3.432340 5.402976 7.052550 42 H 5.122239 2.889318 3.945632 6.439227 5.637120 43 H 4.969008 5.497886 7.233355 5.808692 3.512242 44 H 6.537959 4.477527 5.089640 7.344099 7.025544 45 H 6.384157 6.896930 8.649107 6.934309 4.883195 46 H 4.563301 5.139209 6.212303 4.642435 3.707703 47 H 8.325063 8.723283 10.459444 8.680654 6.895927 48 H 7.047213 7.434206 8.575669 7.004913 6.140443 16 17 18 19 20 16 C 0.000000 17 C 2.374820 0.000000 18 C 6.663982 6.861375 0.000000 19 C 1.387465 2.790165 8.026081 0.000000 20 C 2.760445 1.394326 8.195877 2.428801 0.000000 21 C 3.774478 4.355871 6.823665 4.544642 5.044313 22 C 6.684445 7.339925 1.374724 8.034328 8.600918 23 C 2.372471 2.393335 8.685383 1.390071 1.389097 24 C 7.933200 7.838067 1.474284 9.290225 9.209553 25 C 4.932228 4.428511 7.262959 5.618404 5.167751 26 C 9.154614 9.203143 2.518592 10.523982 10.570101 27 C 8.120558 7.607618 2.487561 9.432206 8.986394 28 C 10.346029 10.194188 3.790536 11.709682 11.576073 29 C 9.440237 8.775044 3.769821 10.735774 10.145013 30 C 10.484036 10.011868 4.288405 11.815837 11.392658 31 C 11.829381 11.229557 5.721211 13.147550 12.601820 32 H 2.753703 3.843878 4.324009 3.976897 4.809487 33 H 4.148645 4.514171 3.609221 5.486159 5.772805 34 H 2.903883 4.148325 4.762602 4.186657 5.145105 35 H 4.604273 3.866520 4.114400 5.629913 5.027281 36 H 3.429018 3.011978 5.368148 4.212116 3.865112 37 H 4.592100 4.641017 4.315626 5.553827 5.592040 38 H 4.053204 2.956082 4.944775 5.119548 4.279646 39 H 3.353660 1.083279 6.659492 3.873357 2.153101 40 H 2.155779 3.873051 8.670346 1.082940 3.414542 41 H 3.844185 2.168747 8.971476 3.403046 1.083852 42 H 3.689507 4.828435 7.092906 4.383904 5.393827 43 H 7.604149 8.381230 2.217675 8.941715 9.627824 44 H 5.825292 4.991443 7.973927 6.409922 5.641284 45 H 9.286486 9.600531 2.750407 10.655514 10.939382 46 H 7.350038 6.641418 2.670770 8.619236 8.010982 47 H 11.281663 11.227227 4.666904 12.652956 12.607054 48 H 9.772216 8.849835 4.637242 11.015322 10.189449 21 22 23 24 25 21 C 0.000000 22 C 6.913574 0.000000 23 C 5.106207 8.882181 0.000000 24 C 7.785598 2.547990 9.838897 0.000000 25 C 2.093497 7.715150 5.699176 7.918392 0.000000 26 C 8.853916 3.045537 11.146522 1.405856 9.057220 27 C 7.897770 3.784936 9.791525 1.405802 7.669058 28 C 9.868248 4.431292 12.249647 2.431064 9.853180 29 C 9.017533 4.970744 11.026501 2.430252 8.589864 30 C 9.950746 5.241470 12.204667 2.814348 9.647902 31 C 11.165243 6.650931 13.476511 4.247172 10.707494 32 H 4.983105 4.232015 4.839282 5.703799 6.081472 33 H 3.219413 3.862119 6.154857 4.605467 3.880106 34 H 2.660689 4.615333 5.135575 6.007719 4.150172 35 H 6.430466 4.879319 5.780613 4.916893 6.561281 36 H 6.202403 5.796586 4.370939 6.417891 6.640887 37 H 7.048139 4.636524 5.974134 5.382351 7.640757 38 H 3.713729 5.708304 5.179285 5.609737 3.190018 39 H 4.745440 7.328914 3.380545 7.467716 4.381876 40 H 5.043603 8.526656 2.164192 9.998695 6.352832 41 H 5.837325 9.477798 2.144744 9.891299 5.649680 42 H 1.081019 6.975299 5.180155 8.173761 3.152610 43 H 7.659048 1.079798 9.853188 2.954998 8.528021 44 H 3.137586 8.539146 6.302275 8.487157 1.080967 45 H 9.043015 2.750302 11.394151 2.165745 9.473811 46 H 7.270017 4.042484 8.881904 2.147194 6.934887 47 H 10.736161 5.094093 13.242520 3.414391 10.780276 48 H 9.313959 5.911297 11.175225 3.413530 8.652851 26 27 28 29 30 26 C 0.000000 27 C 2.417623 0.000000 28 C 1.387746 2.793267 0.000000 29 C 2.790835 1.388799 2.427280 0.000000 30 C 2.419424 2.420853 1.405747 1.404734 0.000000 31 C 3.729241 3.732193 2.460278 2.462162 1.432826 32 H 6.834062 6.147564 8.101103 7.529125 8.414796 33 H 5.714336 4.866594 6.798308 6.100697 6.973453 34 H 7.055728 6.435580 8.262793 7.738522 8.573594 35 H 6.250074 4.712007 7.191891 5.898822 7.050052 36 H 7.711129 6.387494 8.771025 7.628823 8.744195 37 H 6.536532 5.587150 7.639850 6.841993 7.782321 38 H 6.949023 5.222762 7.787461 6.289231 7.508464 39 H 8.861806 7.058246 9.745314 8.133293 9.429372 40 H 11.173349 10.250203 12.408187 11.581202 12.604804 41 H 11.276151 9.540604 12.210885 10.622794 11.921870 42 H 9.174523 8.450461 10.271245 9.628209 10.486466 43 H 2.938419 4.329356 4.277972 5.333987 5.322586 44 H 9.622608 8.086992 10.304700 8.882274 9.971747 45 H 1.085095 3.407101 2.133927 3.875822 3.395783 46 H 3.394977 1.083615 3.876789 2.152289 3.407112 47 H 2.150423 3.877885 1.084635 3.409143 2.158584 48 H 3.875565 2.150604 3.409184 1.084742 2.157403 31 32 33 34 35 31 C 0.000000 32 H 9.817839 0.000000 33 H 8.287277 3.281934 0.000000 34 H 9.931993 2.636354 1.780368 0.000000 35 H 8.294811 3.063977 4.242142 4.750559 0.000000 36 H 10.026191 2.507663 4.726406 4.566031 1.776589 37 H 9.096716 2.487949 4.860407 4.903460 1.775000 38 H 8.669562 4.050277 2.586188 3.469990 3.475861 39 H 10.578327 4.295594 4.550981 4.604791 3.540035 40 H 13.963338 4.508671 6.160703 4.663730 6.505633 41 H 13.069103 5.784642 6.629926 6.147720 5.583169 42 H 11.748542 4.941198 3.608998 2.563715 6.860816 43 H 6.662029 5.167525 4.714096 5.405838 5.932585 44 H 10.931223 7.016011 4.773725 5.202518 7.164865 45 H 4.592312 6.872115 5.940185 7.092704 6.713105 46 H 4.611598 5.570505 4.362739 5.919124 3.857481 47 H 2.677987 8.983283 7.696055 9.109540 8.210180 48 H 2.680935 8.053192 6.577232 8.252024 6.116285 36 37 38 39 40 36 H 0.000000 37 H 1.772784 0.000000 38 H 3.995291 4.821987 0.000000 39 H 3.132436 4.687799 2.472992 0.000000 40 H 5.026019 6.210590 6.093419 4.956198 0.000000 41 H 4.519018 6.287343 4.833688 2.507024 4.301062 42 H 6.463525 7.221441 4.538908 5.393697 4.664082 43 H 6.829883 5.593286 6.707984 8.392304 9.365113 44 H 7.330791 8.392389 3.719168 4.784417 7.178379 45 H 8.021400 6.743497 7.490374 9.370324 11.215770 46 H 5.556018 4.976270 4.298684 6.036006 9.490326 47 H 9.756843 8.552327 8.822728 10.804632 13.313411 48 H 7.874001 7.257882 6.358990 8.101827 11.919299 41 42 43 44 45 41 H 0.000000 42 H 6.275042 0.000000 43 H 10.523852 7.649561 0.000000 44 H 5.940714 4.167492 9.353269 0.000000 45 H 11.715082 9.240627 2.280181 10.121357 0.000000 46 H 8.519999 7.887319 4.793802 7.330086 4.298227 47 H 13.262950 11.092215 4.731286 11.237720 2.458754 48 H 10.564745 10.016000 6.354666 8.823906 4.960524 46 47 48 46 H 0.000000 47 H 4.961419 0.000000 48 H 2.486525 4.303522 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2697024 0.0625467 0.0592184 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3079.3731681505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3079.3159533555 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.86D-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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48258871 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93204 -24.73529 -24.72084 -19.15443 -14.44217 Alpha occ. eigenvalues -- -14.37952 -14.34937 -14.33948 -14.33242 -10.29794 Alpha occ. eigenvalues -- -10.29381 -10.28289 -10.27135 -10.27095 -10.25544 Alpha occ. eigenvalues -- -10.25136 -10.24596 -10.23818 -10.23747 -10.22733 Alpha occ. eigenvalues -- -10.22563 -10.22558 -10.21930 -10.21893 -10.21734 Alpha occ. eigenvalues -- -10.21650 -10.21621 -10.21415 -10.21095 -10.20656 Alpha occ. eigenvalues -- -10.18660 -7.99335 -5.95713 -5.95359 -5.95070 Alpha occ. eigenvalues -- -1.24270 -1.23338 -1.09695 -1.03937 -0.98208 Alpha occ. eigenvalues -- -0.92082 -0.90397 -0.88615 -0.87833 -0.86089 Alpha occ. eigenvalues -- -0.83090 -0.81564 -0.80206 -0.77893 -0.77316 Alpha occ. eigenvalues -- -0.76884 -0.75334 -0.73431 -0.68021 -0.66127 Alpha occ. eigenvalues -- -0.64690 -0.64565 -0.64445 -0.63159 -0.61529 Alpha occ. eigenvalues -- -0.60815 -0.59596 -0.57280 -0.56316 -0.55494 Alpha occ. eigenvalues -- -0.54863 -0.54316 -0.52720 -0.52288 -0.50736 Alpha occ. eigenvalues -- -0.50235 -0.49313 -0.48432 -0.48079 -0.47228 Alpha occ. eigenvalues -- -0.47060 -0.46450 -0.46077 -0.45409 -0.45051 Alpha occ. eigenvalues -- -0.44590 -0.44196 -0.44053 -0.43616 -0.43181 Alpha occ. eigenvalues -- -0.42110 -0.40990 -0.40371 -0.39880 -0.39434 Alpha occ. eigenvalues -- -0.38493 -0.38018 -0.37575 -0.37276 -0.37080 Alpha occ. eigenvalues -- -0.36589 -0.36507 -0.35716 -0.35391 -0.34819 Alpha occ. eigenvalues -- -0.33085 -0.32674 -0.30731 -0.30360 -0.29585 Alpha occ. eigenvalues -- -0.29241 -0.28720 -0.28162 -0.27776 -0.27384 Alpha occ. eigenvalues -- -0.27239 -0.25778 -0.23432 Alpha virt. eigenvalues -- -0.06763 -0.03754 -0.02597 -0.01999 -0.01534 Alpha virt. eigenvalues -- -0.01150 -0.00273 0.03296 0.03714 0.03932 Alpha virt. eigenvalues -- 0.06558 0.07028 0.08422 0.09486 0.10452 Alpha virt. eigenvalues -- 0.10715 0.11023 0.11367 0.12179 0.12996 Alpha virt. eigenvalues -- 0.13129 0.13486 0.13674 0.14040 0.15224 Alpha virt. eigenvalues -- 0.15685 0.15825 0.16415 0.16733 0.17467 Alpha virt. eigenvalues -- 0.17667 0.18324 0.18564 0.19658 0.19933 Alpha virt. eigenvalues -- 0.20273 0.20811 0.21276 0.22409 0.23016 Alpha virt. eigenvalues -- 0.23635 0.23926 0.24567 0.25609 0.26654 Alpha virt. eigenvalues -- 0.27882 0.28760 0.29062 0.29949 0.30830 Alpha virt. eigenvalues -- 0.32045 0.32248 0.33008 0.34012 0.35052 Alpha virt. eigenvalues -- 0.35890 0.36702 0.37137 0.38661 0.40189 Alpha virt. eigenvalues -- 0.41629 0.42412 0.43150 0.43332 0.46546 Alpha virt. eigenvalues -- 0.47432 0.48287 0.49104 0.49463 0.49977 Alpha virt. eigenvalues -- 0.50703 0.50946 0.51171 0.51953 0.52732 Alpha virt. eigenvalues -- 0.52831 0.53302 0.53384 0.53933 0.55193 Alpha virt. eigenvalues -- 0.55480 0.55727 0.56100 0.56555 0.56967 Alpha virt. eigenvalues -- 0.57120 0.57612 0.57879 0.58289 0.59038 Alpha virt. eigenvalues -- 0.59228 0.59829 0.60040 0.60843 0.60976 Alpha virt. eigenvalues -- 0.62326 0.62625 0.63361 0.63736 0.64099 Alpha virt. eigenvalues -- 0.64233 0.64784 0.64907 0.66046 0.66789 Alpha virt. eigenvalues -- 0.67153 0.67991 0.69447 0.70074 0.70669 Alpha virt. eigenvalues -- 0.71913 0.72312 0.72725 0.73173 0.73857 Alpha virt. eigenvalues -- 0.75231 0.75795 0.76697 0.76834 0.77255 Alpha virt. eigenvalues -- 0.77666 0.77828 0.78429 0.78911 0.79520 Alpha virt. eigenvalues -- 0.80147 0.80687 0.80839 0.81127 0.81437 Alpha virt. eigenvalues -- 0.81997 0.82945 0.83802 0.84119 0.84599 Alpha virt. eigenvalues -- 0.85418 0.86042 0.86079 0.86614 0.87054 Alpha virt. eigenvalues -- 0.87283 0.87954 0.88295 0.88757 0.89759 Alpha virt. eigenvalues -- 0.90898 0.92101 0.92640 0.93043 0.93669 Alpha virt. eigenvalues -- 0.93959 0.94463 0.95822 0.96535 0.97020 Alpha virt. eigenvalues -- 0.97393 0.97948 0.98880 1.00037 1.00730 Alpha virt. eigenvalues -- 1.01982 1.03599 1.03813 1.05680 1.07379 Alpha virt. eigenvalues -- 1.09461 1.10474 1.11310 1.11748 1.12749 Alpha virt. eigenvalues -- 1.13700 1.14067 1.15178 1.15792 1.16383 Alpha virt. eigenvalues -- 1.17430 1.17915 1.19564 1.20243 1.20715 Alpha virt. eigenvalues -- 1.21575 1.22355 1.24295 1.25091 1.26055 Alpha virt. eigenvalues -- 1.26603 1.26989 1.29088 1.29575 1.31176 Alpha virt. eigenvalues -- 1.31700 1.32556 1.33404 1.34158 1.34777 Alpha virt. eigenvalues -- 1.35082 1.36166 1.36288 1.36666 1.37131 Alpha virt. eigenvalues -- 1.37724 1.37830 1.38352 1.39531 1.40135 Alpha virt. eigenvalues -- 1.41205 1.42302 1.42615 1.43202 1.44226 Alpha virt. eigenvalues -- 1.45453 1.46230 1.47026 1.47830 1.48834 Alpha virt. eigenvalues -- 1.50093 1.50661 1.52420 1.53497 1.54801 Alpha virt. eigenvalues -- 1.55797 1.56953 1.58143 1.61501 1.62029 Alpha virt. eigenvalues -- 1.63465 1.64371 1.66460 1.67520 1.69366 Alpha virt. eigenvalues -- 1.70610 1.71469 1.73007 1.74336 1.74589 Alpha virt. eigenvalues -- 1.75028 1.75345 1.76746 1.77066 1.77954 Alpha virt. eigenvalues -- 1.79195 1.79315 1.79684 1.80525 1.80722 Alpha virt. eigenvalues -- 1.81016 1.81789 1.83403 1.83731 1.84446 Alpha virt. eigenvalues -- 1.85502 1.86752 1.87742 1.88143 1.89419 Alpha virt. eigenvalues -- 1.90147 1.90553 1.90897 1.91887 1.92482 Alpha virt. eigenvalues -- 1.92894 1.93258 1.93765 1.94137 1.94921 Alpha virt. eigenvalues -- 1.95757 1.96472 1.96855 1.97292 1.98430 Alpha virt. eigenvalues -- 1.98757 1.99580 2.01819 2.02136 2.03589 Alpha virt. eigenvalues -- 2.04142 2.04728 2.05103 2.06402 2.06756 Alpha virt. eigenvalues -- 2.07015 2.08282 2.09178 2.09791 2.10537 Alpha virt. eigenvalues -- 2.10867 2.11547 2.12955 2.13936 2.14479 Alpha virt. eigenvalues -- 2.15725 2.16524 2.18157 2.19383 2.20712 Alpha virt. eigenvalues -- 2.21480 2.22463 2.23172 2.24152 2.24317 Alpha virt. eigenvalues -- 2.25795 2.25936 2.26425 2.26813 2.28527 Alpha virt. eigenvalues -- 2.28897 2.29498 2.29784 2.30519 2.31300 Alpha virt. eigenvalues -- 2.33090 2.33706 2.34367 2.35639 2.36406 Alpha virt. eigenvalues -- 2.37168 2.38370 2.39109 2.39692 2.39916 Alpha virt. eigenvalues -- 2.40727 2.42670 2.44081 2.44504 2.45405 Alpha virt. eigenvalues -- 2.46347 2.47303 2.47817 2.48727 2.49019 Alpha virt. eigenvalues -- 2.49456 2.50926 2.52096 2.52939 2.54107 Alpha virt. eigenvalues -- 2.55365 2.55786 2.56619 2.56890 2.57253 Alpha virt. eigenvalues -- 2.57528 2.58496 2.58865 2.59692 2.60100 Alpha virt. eigenvalues -- 2.60523 2.62489 2.63853 2.64263 2.64720 Alpha virt. eigenvalues -- 2.66172 2.67080 2.67431 2.68065 2.68426 Alpha virt. eigenvalues -- 2.70241 2.71423 2.73978 2.74077 2.74552 Alpha virt. eigenvalues -- 2.75573 2.77157 2.78041 2.78692 2.81366 Alpha virt. eigenvalues -- 2.81825 2.83350 2.83703 2.85457 2.87413 Alpha virt. eigenvalues -- 2.87972 2.89775 2.90040 2.91999 2.93036 Alpha virt. eigenvalues -- 2.94485 2.96543 2.99584 3.02410 3.03357 Alpha virt. eigenvalues -- 3.04745 3.04943 3.06762 3.08519 3.10765 Alpha virt. eigenvalues -- 3.11980 3.16772 3.17367 3.18247 3.18650 Alpha virt. eigenvalues -- 3.22390 3.24232 3.25876 3.28827 3.30066 Alpha virt. eigenvalues -- 3.33726 3.34958 3.37406 3.38996 3.43882 Alpha virt. eigenvalues -- 3.44882 3.45703 3.46193 3.48009 3.50574 Alpha virt. eigenvalues -- 3.52445 3.54402 3.54973 3.76088 3.77195 Alpha virt. eigenvalues -- 3.82145 3.93877 4.00584 4.04618 4.04760 Alpha virt. eigenvalues -- 4.06581 4.07915 4.11960 4.12408 4.13875 Alpha virt. eigenvalues -- 4.14501 4.17821 4.19868 4.26407 4.29847 Alpha virt. eigenvalues -- 4.33078 4.35252 4.38987 4.40840 4.41198 Alpha virt. eigenvalues -- 4.42392 4.45805 4.50616 4.56310 4.61584 Alpha virt. eigenvalues -- 4.62520 4.73293 4.83223 4.89312 5.27488 Alpha virt. eigenvalues -- 5.62179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.430955 -0.000065 -0.000000 -0.000025 0.000023 -0.080969 2 F -0.000065 9.109235 -0.000001 0.000014 -0.000458 -0.000000 3 F -0.000000 -0.000001 9.070801 0.000000 -0.000000 -0.000000 4 O -0.000025 0.000014 0.000000 8.207180 -0.005141 0.003522 5 N 0.000023 -0.000458 -0.000000 -0.005141 6.726591 0.000012 6 N -0.080969 -0.000000 -0.000000 0.003522 0.000012 6.889525 7 N -0.000001 -0.000003 -0.000000 -0.017199 0.260535 0.000003 8 N -0.000000 0.000002 -0.000000 -0.000015 -0.073105 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001507 0.000778 0.000000 0.224613 -0.035977 -0.002937 11 C -0.063549 -0.006348 -0.000000 -0.060587 0.003424 -0.061339 12 C 0.002134 -0.004147 -0.000000 -0.040647 0.240334 -0.004007 13 C -0.000153 -0.057521 0.000030 -0.051175 -0.006562 0.000070 14 C 0.003107 0.000092 -0.000000 -0.003783 -0.000069 -0.006679 15 C 0.273011 -0.000024 0.000000 -0.003408 0.000318 0.435636 16 C -0.000081 0.268680 0.003314 0.003047 -0.000390 -0.000001 17 C 0.000004 0.002916 0.003087 -0.007584 0.000978 0.000000 18 C -0.079980 -0.000000 -0.000000 0.000288 -0.000004 0.405468 19 C -0.000001 -0.037587 -0.038075 -0.000052 -0.000036 0.000000 20 C -0.000000 -0.000007 -0.041648 0.000917 0.000001 0.000000 21 C -0.000002 0.000030 0.000000 -0.000211 0.373370 -0.000000 22 C 0.308408 0.000000 0.000000 -0.000009 -0.000000 -0.106712 23 C -0.000000 0.002454 0.294905 -0.000013 0.000010 0.000000 24 C 0.003745 -0.000000 0.000000 0.000014 -0.000000 -0.064057 25 C 0.000000 -0.000000 0.000000 0.000254 -0.102134 -0.000000 26 C 0.000287 0.000000 0.000000 0.000000 0.000000 0.005169 27 C 0.000149 -0.000000 0.000000 -0.000070 0.000000 -0.009903 28 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000104 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000818 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000014 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000793 0.014207 0.000000 0.003341 -0.000015 0.004145 33 H -0.000995 0.000158 0.000000 -0.000471 -0.036551 0.002952 34 H 0.001712 0.013895 0.000000 0.003576 -0.034402 0.000166 35 H 0.000265 -0.000002 -0.000000 0.007883 -0.000002 0.006886 36 H -0.000207 0.000004 0.000000 -0.000355 -0.000001 0.000286 37 H 0.001356 -0.000000 0.000000 0.000226 0.000001 -0.000365 38 H 0.000015 0.000001 0.000000 0.282337 -0.008331 0.000022 39 H 0.000000 -0.000020 -0.000022 0.022241 0.000048 -0.000000 40 H 0.000000 -0.000509 -0.001743 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001099 0.000004 -0.000001 0.000000 42 H -0.000000 0.000358 0.000000 0.000002 -0.047909 -0.000000 43 H -0.032975 0.000000 -0.000000 -0.000000 0.000000 0.004679 44 H 0.000000 -0.000000 0.000000 0.000004 0.005420 -0.000000 45 H -0.000039 0.000000 0.000000 0.000000 -0.000000 -0.000017 46 H 0.000140 -0.000000 -0.000000 0.000321 -0.000000 0.017577 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 -0.000001 7 8 9 10 11 12 1 S -0.000001 -0.000000 -0.000000 -0.001507 -0.063549 0.002134 2 F -0.000003 0.000002 0.000000 0.000778 -0.006348 -0.004147 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.017199 -0.000015 -0.000000 0.224613 -0.060587 -0.040647 5 N 0.260535 -0.073105 0.000000 -0.035977 0.003424 0.240334 6 N 0.000003 0.000000 -0.000000 -0.002937 -0.061339 -0.004007 7 N 6.829986 -0.056706 -0.000000 0.000069 -0.000012 -0.055178 8 N -0.056706 6.695016 0.000000 -0.000167 0.000001 0.005008 9 N -0.000000 0.000000 6.697537 -0.000000 0.000000 0.000000 10 C 0.000069 -0.000167 -0.000000 4.919483 0.342507 0.326918 11 C -0.000012 0.000001 0.000000 0.342507 5.096710 -0.046316 12 C -0.055178 0.005008 0.000000 0.326918 -0.046316 5.028200 13 C -0.000854 -0.000316 -0.000000 0.273058 -0.060670 -0.060421 14 C -0.000001 -0.000000 -0.000000 -0.037687 0.361674 0.004780 15 C -0.000017 -0.000000 0.000000 -0.033932 0.320886 -0.008238 16 C -0.000031 -0.000039 0.000000 -0.051086 -0.000405 -0.005150 17 C 0.000621 -0.000067 -0.000000 -0.040206 -0.003161 0.003707 18 C 0.000000 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0.000000 0.000156 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 -0.000024 -0.000000 0.000006 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 -0.000145 -0.000000 -0.000000 0.000000 0.000000 43 H 0.541263 -0.000000 0.002465 -0.000011 -0.000002 0.000000 44 H -0.000000 0.559698 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002465 -0.000000 0.625933 -0.000157 -0.005565 0.000017 46 H -0.000011 -0.000000 -0.000157 0.562983 0.000015 -0.004976 47 H -0.000002 0.000000 -0.005565 0.000015 0.593592 -0.000162 48 H 0.000000 0.000000 0.000017 -0.004976 -0.000162 0.590776 Mulliken charges: 1 1 S 0.236013 2 F -0.306131 3 F -0.289552 4 O -0.569040 5 N -0.259981 6 N -0.439831 7 N -0.313604 8 N -0.452090 9 N -0.478761 10 C 0.252958 11 C -0.097820 12 C -0.072669 13 C 0.029987 14 C -0.309921 15 C 0.061285 16 C 0.312033 17 C -0.121058 18 C 0.263367 19 C -0.190841 20 C -0.136554 21 C 0.281394 22 C -0.339319 23 C 0.363219 24 C 0.095787 25 C 0.236027 26 C -0.125869 27 C -0.118426 28 C -0.089465 29 C -0.084544 30 C 0.107894 31 C 0.235527 32 H 0.110495 33 H 0.160986 34 H 0.133838 35 H 0.154061 36 H 0.111688 37 H 0.107672 38 H 0.333161 39 H 0.120784 40 H 0.121981 41 H 0.111791 42 H 0.136627 43 H 0.138249 44 H 0.125070 45 H 0.089630 46 H 0.134367 47 H 0.113839 48 H 0.115743 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.236013 2 F -0.306131 3 F -0.289552 4 O -0.235878 5 N -0.259981 6 N -0.439831 7 N -0.313604 8 N -0.452090 9 N -0.478761 10 C 0.252958 11 C 0.012675 12 C 0.222155 13 C 0.029987 14 C 0.063500 15 C 0.061285 16 C 0.312033 17 C -0.000273 18 C 0.263367 19 C -0.068860 20 C -0.024763 21 C 0.418021 22 C -0.201070 23 C 0.363219 24 C 0.095787 25 C 0.361097 26 C -0.036240 27 C 0.015941 28 C 0.024374 29 C 0.031199 30 C 0.107894 31 C 0.235527 Electronic spatial extent (au): = 17484.9203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3179 Y= -2.5330 Z= 3.4164 Tot= 6.0607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -239.1376 YY= -189.5214 ZZ= -170.3868 XY= -5.3932 XZ= 21.2178 YZ= -4.4007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4556 YY= 10.1605 ZZ= 29.2951 XY= -5.3932 XZ= 21.2178 YZ= -4.4007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -509.6961 YYY= 18.1820 ZZZ= -51.3239 XYY= 8.7322 XXY= -121.4996 XXZ= 175.1897 XZZ= -25.9892 YZZ= 17.5504 YYZ= -38.4860 XYZ= 21.5182 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24384.9626 YYYY= -3088.3459 ZZZZ= -1983.8625 XXXY= -692.9220 XXXZ= 1311.8316 YYYX= 302.8914 YYYZ= 71.8290 ZZZX= -12.3553 ZZZY= 176.5161 XXYY= -3873.7669 XXZZ= -3378.7676 YYZZ= -835.2825 XXYZ= 102.4857 YYXZ= 42.9553 ZZXY= -42.7034 N-N= 3.079315953356D+03 E-N=-1.035972342912D+04 KE= 1.781589516497D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001107299 0.000413526 0.000009410 2 9 0.000641635 0.000214692 -0.000176812 3 9 0.000009687 0.000005317 0.000002822 4 8 0.000810649 0.000072595 0.000541613 5 7 0.000022185 -0.000635408 -0.000074997 6 7 -0.001093724 0.000345482 -0.000687350 7 7 0.000308539 -0.000696999 -0.000447488 8 7 -0.000193460 -0.000180267 0.000087526 9 7 -0.000230048 -0.000080985 0.000106525 10 6 0.000117230 -0.000224230 0.000044662 11 6 -0.000509757 0.000289467 0.000133782 12 6 0.000018859 -0.000349949 0.000600500 13 6 0.000116251 0.000499154 0.000020482 14 6 -0.000053520 0.000126875 0.000089089 15 6 -0.000511007 0.000080148 -0.000325696 16 6 0.000641329 0.000357997 0.000302200 17 6 0.000780477 0.000163704 0.000297685 18 6 0.000642881 0.000363259 -0.000526011 19 6 0.000181248 0.000055676 0.000253527 20 6 0.000428409 0.000165124 -0.000166322 21 6 -0.000499981 -0.001012243 0.000803414 22 6 -0.000141071 0.000016723 0.000198550 23 6 -0.000107473 0.000011879 -0.000008180 24 6 -0.000365723 -0.000124761 0.000275943 25 6 0.000245815 0.000173644 -0.000945072 26 6 -0.000094078 -0.000090310 0.000218662 27 6 -0.000177009 0.000037010 -0.000099683 28 6 0.000194792 0.000021012 0.000058198 29 6 0.000048110 0.000076465 -0.000179596 30 6 -0.000111778 -0.000036020 0.000049099 31 6 -0.000051467 -0.000016120 0.000020564 32 1 -0.000341912 0.000222836 -0.000048820 33 1 0.000049110 -0.000273101 -0.000264543 34 1 0.000152569 -0.000444915 -0.000239205 35 1 -0.000000520 0.000482640 0.000203971 36 1 -0.000283678 0.000477379 0.000088980 37 1 0.000073908 0.000152711 0.000166215 38 1 -0.000055570 -0.000346512 -0.000096218 39 1 -0.000035578 -0.000028044 0.000110463 40 1 0.000195625 0.000081821 -0.000136635 41 1 -0.000123980 -0.000062328 0.000197877 42 1 0.000124045 -0.000434554 -0.000127297 43 1 0.000310526 0.000117224 -0.000119533 44 1 0.000020429 -0.000051110 -0.000049544 45 1 0.000041774 0.000014577 -0.000060603 46 1 -0.000039837 0.000065283 -0.000127345 47 1 0.000009075 -0.000014469 0.000047522 48 1 -0.000056686 -0.000001895 -0.000022332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107299 RMS 0.000326649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004878219 RMS 0.000765758 Search for a local minimum. Step number 1 out of a maximum of 200 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 0.00230 0.00242 0.00614 Eigenvalues --- 0.00947 0.01106 0.01147 0.01315 0.01537 Eigenvalues --- 0.01570 0.01576 0.01655 0.01655 0.01734 Eigenvalues --- 0.01901 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02111 0.02113 0.02128 0.02130 0.02131 Eigenvalues --- 0.02163 0.02170 0.02180 0.02182 0.02189 Eigenvalues --- 0.02196 0.02226 0.02228 0.02239 0.02305 Eigenvalues --- 0.02423 0.02468 0.02499 0.03687 0.04276 Eigenvalues --- 0.04765 0.04978 0.05397 0.05537 0.05620 Eigenvalues --- 0.05753 0.06224 0.06888 0.09375 0.12754 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 0.16486 Eigenvalues --- 0.16894 0.16982 0.18368 0.22000 0.22034 Eigenvalues --- 0.22377 0.22963 0.23134 0.23505 0.23672 Eigenvalues --- 0.23972 0.24000 0.24617 0.24988 0.24992 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25788 0.27206 0.28251 Eigenvalues --- 0.28297 0.28554 0.31200 0.32238 0.34334 Eigenvalues --- 0.34417 0.34491 0.34578 0.34774 0.34868 Eigenvalues --- 0.35232 0.35386 0.35427 0.35440 0.35533 Eigenvalues --- 0.35561 0.35601 0.35641 0.35872 0.35878 Eigenvalues --- 0.36019 0.37433 0.40586 0.41114 0.41840 Eigenvalues --- 0.42388 0.42657 0.43730 0.44677 0.44755 Eigenvalues --- 0.46025 0.46103 0.46597 0.46692 0.46711 Eigenvalues --- 0.47090 0.47558 0.47625 0.48201 0.50254 Eigenvalues --- 0.51792 0.52147 0.53685 0.55984 0.57140 Eigenvalues --- 0.60150 0.65108 1.25380 RFO step: Lambda=-1.42000726D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09910658 RMS(Int)= 0.00163641 Iteration 2 RMS(Cart)= 0.00405423 RMS(Int)= 0.00006812 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00006811 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34508 -0.00043 0.00000 -0.00166 -0.00160 3.34349 R2 3.26271 0.00055 0.00000 0.00189 0.00185 3.26456 R3 2.57759 -0.00000 0.00000 -0.00000 -0.00000 2.57758 R4 2.54268 -0.00001 0.00000 -0.00002 -0.00002 2.54266 R5 2.66779 -0.00009 0.00000 -0.00020 -0.00020 2.66759 R6 1.84799 -0.00033 0.00000 -0.00063 -0.00063 1.84737 R7 2.57324 0.00006 0.00000 0.00002 0.00004 2.57328 R8 2.75199 -0.00230 0.00000 -0.00613 -0.00613 2.74586 R9 2.55070 -0.00063 0.00000 -0.00123 -0.00119 2.54950 R10 2.45109 -0.00088 0.00000 -0.00142 -0.00136 2.44974 R11 2.61489 -0.00038 0.00000 -0.00082 -0.00083 2.61405 R12 2.50900 0.00002 0.00000 0.00007 0.00005 2.50904 R13 2.50273 0.00037 0.00000 0.00063 0.00063 2.50336 R14 2.56601 0.00098 0.00000 0.00195 0.00191 2.56792 R15 2.19914 -0.00027 0.00000 -0.00021 -0.00021 2.19893 R16 2.97246 -0.00432 0.00000 -0.01665 -0.01665 2.95581 R17 2.93909 -0.00306 0.00000 -0.01118 -0.01118 2.92791 R18 2.91495 -0.00300 0.00000 -0.01056 -0.01056 2.90439 R19 2.90944 -0.00121 0.00000 -0.00423 -0.00423 2.90521 R20 2.85632 -0.00282 0.00000 -0.00900 -0.00900 2.84732 R21 2.06770 0.00008 0.00000 0.00023 0.00023 2.06793 R22 2.06366 -0.00004 0.00000 -0.00010 -0.00010 2.06355 R23 2.05889 -0.00011 0.00000 -0.00031 -0.00031 2.05859 R24 2.64102 -0.00149 0.00000 -0.00339 -0.00339 2.63764 R25 2.64636 -0.00098 0.00000 -0.00224 -0.00223 2.64412 R26 2.06043 0.00004 0.00000 0.00012 0.00012 2.06055 R27 2.06510 0.00015 0.00000 0.00043 0.00043 2.06553 R28 2.06632 -0.00006 0.00000 -0.00017 -0.00017 2.06615 R29 2.62193 -0.00050 0.00000 -0.00111 -0.00111 2.62082 R30 2.63489 -0.00015 0.00000 -0.00025 -0.00025 2.63464 R31 2.04710 -0.00011 0.00000 -0.00031 -0.00031 2.04679 R32 2.59785 0.00036 0.00000 0.00085 0.00078 2.59863 R33 2.78599 -0.00088 0.00000 -0.00249 -0.00249 2.78350 R34 2.62685 0.00028 0.00000 0.00070 0.00069 2.62754 R35 2.04646 -0.00025 0.00000 -0.00068 -0.00068 2.04578 R36 2.62501 0.00041 0.00000 0.00102 0.00102 2.62603 R37 2.04818 -0.00015 0.00000 -0.00042 -0.00042 2.04776 R38 2.04283 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R39 2.04052 0.00010 0.00000 0.00027 0.00027 2.04080 R40 2.65668 -0.00000 0.00000 -0.00000 -0.00000 2.65668 R41 2.65658 0.00018 0.00000 0.00040 0.00040 2.65699 R42 2.04273 -0.00000 0.00000 -0.00001 -0.00001 2.04273 R43 2.62246 -0.00008 0.00000 -0.00017 -0.00017 2.62229 R44 2.05053 -0.00006 0.00000 -0.00018 -0.00018 2.05036 R45 2.62445 -0.00014 0.00000 -0.00029 -0.00029 2.62416 R46 2.04773 0.00010 0.00000 0.00029 0.00029 2.04803 R47 2.65648 0.00005 0.00000 0.00012 0.00012 2.65659 R48 2.04966 0.00003 0.00000 0.00009 0.00009 2.04976 R49 2.65456 0.00004 0.00000 0.00009 0.00009 2.65465 R50 2.04987 0.00002 0.00000 0.00005 0.00005 2.04992 R51 2.70765 -0.00032 0.00000 -0.00079 -0.00079 2.70685 A1 1.55421 -0.00076 0.00000 -0.00294 -0.00282 1.55139 A2 1.88035 0.00007 0.00000 0.00042 0.00042 1.88077 A3 2.09895 -0.00050 0.00000 -0.00215 -0.00237 2.09658 A4 1.90495 0.00110 0.00000 0.00382 0.00373 1.90868 A5 2.27888 -0.00061 0.00000 -0.00261 -0.00282 2.27605 A6 1.96577 -0.00052 0.00000 -0.00273 -0.00257 1.96320 A7 1.79023 -0.00041 0.00000 -0.00163 -0.00157 1.78866 A8 1.79080 0.00030 0.00000 0.00183 0.00182 1.79262 A9 1.87027 -0.00034 0.00000 0.00297 0.00296 1.87323 A10 1.90410 0.00071 0.00000 0.00570 0.00574 1.90983 A11 1.93188 0.00055 0.00000 0.00895 0.00895 1.94083 A12 1.91944 -0.00033 0.00000 -0.00652 -0.00655 1.91289 A13 1.90703 0.00083 0.00000 0.00274 0.00263 1.90966 A14 1.93022 -0.00140 0.00000 -0.01338 -0.01339 1.91683 A15 1.94117 0.00031 0.00000 -0.00352 -0.00359 1.93757 A16 1.97544 -0.00288 0.00000 -0.02408 -0.02407 1.95137 A17 1.85296 0.00064 0.00000 0.00462 0.00468 1.85765 A18 1.91660 0.00171 0.00000 0.00556 0.00535 1.92194 A19 1.90259 -0.00036 0.00000 0.00864 0.00858 1.91117 A20 1.87154 0.00060 0.00000 0.01044 0.01040 1.88194 A21 1.95486 -0.00488 0.00000 -0.02404 -0.02409 1.93076 A22 1.89171 0.00208 0.00000 0.01528 0.01533 1.90704 A23 1.87492 0.00145 0.00000 0.00057 0.00037 1.87529 A24 1.89069 0.00112 0.00000 0.00715 0.00726 1.89794 A25 1.94157 0.00082 0.00000 -0.00283 -0.00296 1.93860 A26 1.90925 -0.00052 0.00000 0.00478 0.00475 1.91400 A27 2.14895 -0.00240 0.00000 -0.00930 -0.00934 2.13960 A28 2.10690 0.00104 0.00000 0.00439 0.00435 2.11125 A29 2.02730 0.00137 0.00000 0.00503 0.00502 2.03232 A30 1.91999 -0.00064 0.00000 -0.00472 -0.00473 1.91526 A31 1.93281 -0.00053 0.00000 -0.00348 -0.00349 1.92932 A32 1.91992 -0.00002 0.00000 0.00086 0.00086 1.92078 A33 1.90125 0.00040 0.00000 0.00062 0.00060 1.90185 A34 1.89792 0.00038 0.00000 0.00274 0.00274 1.90066 A35 1.89130 0.00044 0.00000 0.00423 0.00423 1.89554 A36 1.97900 0.00119 0.00000 0.00466 0.00437 1.98337 A37 2.10844 0.00059 0.00000 0.00304 0.00249 2.11094 A38 2.19537 -0.00176 0.00000 -0.00626 -0.00681 2.18856 A39 2.08094 -0.00077 0.00000 -0.00289 -0.00289 2.07805 A40 2.04026 0.00103 0.00000 0.00427 0.00426 2.04452 A41 2.16199 -0.00026 0.00000 -0.00138 -0.00137 2.16061 A42 2.13277 -0.00077 0.00000 -0.00346 -0.00345 2.12932 A43 2.05302 0.00034 0.00000 0.00142 0.00142 2.05444 A44 2.09736 0.00043 0.00000 0.00204 0.00204 2.09940 A45 1.99731 0.00001 0.00000 0.00018 0.00014 1.99745 A46 2.07256 -0.00022 0.00000 -0.00095 -0.00094 2.07161 A47 2.21331 0.00021 0.00000 0.00075 0.00076 2.21407 A48 2.04788 -0.00031 0.00000 -0.00121 -0.00121 2.04667 A49 2.11256 0.00009 0.00000 0.00024 0.00024 2.11279 A50 2.12275 0.00021 0.00000 0.00098 0.00098 2.12372 A51 2.06996 -0.00011 0.00000 0.00012 0.00012 2.07008 A52 2.12265 0.00025 0.00000 0.00115 0.00115 2.12379 A53 2.09058 -0.00014 0.00000 -0.00127 -0.00127 2.08931 A54 1.93194 -0.00072 0.00000 -0.00324 -0.00320 1.92874 A55 2.14314 -0.00007 0.00000 -0.00103 -0.00108 2.14206 A56 2.20809 0.00079 0.00000 0.00433 0.00428 2.21237 A57 1.92847 0.00009 0.00000 0.00093 0.00087 1.92934 A58 2.10588 0.00030 0.00000 0.00166 0.00168 2.10756 A59 2.24883 -0.00039 0.00000 -0.00262 -0.00260 2.24624 A60 2.07020 -0.00004 0.00000 -0.00046 -0.00045 2.06975 A61 2.08652 -0.00004 0.00000 -0.00046 -0.00045 2.08607 A62 2.12646 0.00008 0.00000 0.00092 0.00091 2.12737 A63 2.12836 -0.00006 0.00000 -0.00026 -0.00026 2.12810 A64 2.08484 -0.00025 0.00000 -0.00103 -0.00103 2.08381 A65 2.06998 0.00031 0.00000 0.00129 0.00129 2.07127 A66 2.00683 -0.00028 0.00000 -0.00080 -0.00082 2.00601 A67 2.12226 0.00007 0.00000 0.00001 0.00002 2.12227 A68 2.15409 0.00020 0.00000 0.00081 0.00081 2.15490 A69 2.11130 -0.00016 0.00000 -0.00066 -0.00066 2.11064 A70 2.09860 0.00012 0.00000 0.00058 0.00058 2.09918 A71 2.07326 0.00004 0.00000 0.00008 0.00008 2.07334 A72 2.10886 -0.00017 0.00000 -0.00068 -0.00068 2.10818 A73 2.07053 0.00019 0.00000 0.00100 0.00100 2.07152 A74 2.10380 -0.00002 0.00000 -0.00032 -0.00032 2.10348 A75 2.09464 -0.00015 0.00000 -0.00063 -0.00063 2.09401 A76 2.10087 0.00004 0.00000 0.00008 0.00008 2.10095 A77 2.08767 0.00011 0.00000 0.00055 0.00055 2.08822 A78 2.09664 -0.00016 0.00000 -0.00064 -0.00064 2.09600 A79 2.09945 0.00002 0.00000 -0.00005 -0.00005 2.09941 A80 2.08709 0.00014 0.00000 0.00069 0.00069 2.08778 A81 2.08494 0.00033 0.00000 0.00133 0.00133 2.08627 A82 2.09717 -0.00016 0.00000 -0.00066 -0.00066 2.09651 A83 2.10107 -0.00017 0.00000 -0.00068 -0.00068 2.10040 A84 3.14026 -0.00000 0.00000 -0.00012 -0.00012 3.14014 A85 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D1 0.00610 -0.00011 0.00000 -0.01334 -0.01340 -0.00730 D2 3.11992 0.00054 0.00000 0.04003 0.04026 -3.12300 D3 -0.00433 0.00010 0.00000 0.00839 0.00842 0.00409 D4 3.13310 -0.00001 0.00000 0.00239 0.00238 3.13547 D5 -2.77069 0.00034 0.00000 -0.00108 -0.00108 -2.77177 D6 -0.69324 0.00015 0.00000 -0.00405 -0.00406 -0.69730 D7 1.43453 -0.00077 0.00000 -0.01122 -0.01120 1.42333 D8 3.11496 -0.00050 0.00000 -0.02617 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D27 -3.13938 0.00031 0.00000 0.01434 0.01437 -3.12502 D28 -0.00763 0.00002 0.00000 0.00074 0.00075 -0.00688 D29 3.13933 -0.00004 0.00000 -0.00283 -0.00284 3.13649 D30 -0.89329 -0.00022 0.00000 0.00540 0.00534 -0.88795 D31 1.27412 0.00011 0.00000 -0.00828 -0.00823 1.26589 D32 -2.96063 -0.00034 0.00000 -0.00584 -0.00584 -2.96646 D33 -2.96082 -0.00070 0.00000 0.00043 0.00036 -2.96046 D34 -0.79341 -0.00037 0.00000 -0.01325 -0.01320 -0.80661 D35 1.25503 -0.00082 0.00000 -0.01081 -0.01081 1.24422 D36 1.20062 0.00071 0.00000 0.01937 0.01932 1.21995 D37 -2.91515 0.00103 0.00000 0.00569 0.00576 -2.90939 D38 -0.86671 0.00059 0.00000 0.00813 0.00815 -0.85856 D39 1.16368 0.00095 0.00000 0.11431 0.11426 1.27794 D40 -0.92181 0.00061 0.00000 0.10536 0.10536 -0.81645 D41 -3.02090 0.00003 0.00000 0.09659 0.09663 -2.92427 D42 -3.07293 0.00078 0.00000 0.11748 0.11740 -2.95553 D43 1.12476 0.00044 0.00000 0.10854 0.10851 1.23327 D44 -0.97433 -0.00014 0.00000 0.09976 0.09977 -0.87456 D45 -0.96509 0.00069 0.00000 0.10800 0.10799 -0.85710 D46 -3.05058 0.00035 0.00000 0.09905 0.09909 -2.95149 D47 1.13351 -0.00023 0.00000 0.09028 0.09035 1.22387 D48 -3.08044 0.00027 0.00000 0.04370 0.04371 -3.03673 D49 0.07059 0.00004 0.00000 0.02788 0.02792 0.09851 D50 1.14713 -0.00015 0.00000 0.03308 0.03305 1.18019 D51 -1.98502 -0.00039 0.00000 0.01726 0.01727 -1.96775 D52 -0.96807 0.00061 0.00000 0.04791 0.04788 -0.92019 D53 2.18296 0.00037 0.00000 0.03209 0.03209 2.21505 D54 1.12279 -0.00109 0.00000 -0.01169 -0.01171 1.11108 D55 -0.97986 -0.00083 0.00000 -0.00713 -0.00716 -0.98702 D56 -3.07008 -0.00103 0.00000 -0.01073 -0.01076 -3.08084 D57 -1.07757 0.00115 0.00000 0.01798 0.01802 -1.05955 D58 3.10296 0.00141 0.00000 0.02253 0.02257 3.12553 D59 1.01274 0.00121 0.00000 0.01893 0.01897 1.03171 D60 -3.12317 -0.00034 0.00000 -0.00284 -0.00285 -3.12602 D61 1.05736 -0.00008 0.00000 0.00171 0.00170 1.05906 D62 -1.03285 -0.00029 0.00000 -0.00189 -0.00190 -1.03475 D63 1.96571 -0.00049 0.00000 -0.03399 -0.03398 1.93173 D64 -1.20730 0.00031 0.00000 0.02661 0.02654 -1.18076 D65 -2.13671 -0.00088 0.00000 -0.05211 -0.05209 -2.18880 D66 0.97346 -0.00009 0.00000 0.00849 0.00844 0.98190 D67 -0.07181 -0.00003 0.00000 -0.03273 -0.03264 -0.10445 D68 3.03836 0.00076 0.00000 0.02787 0.02788 3.06624 D69 0.00419 -0.00013 0.00000 -0.00879 -0.00876 -0.00458 D70 -3.13735 -0.00020 0.00000 -0.01163 -0.01158 3.13425 D71 3.13674 0.00010 0.00000 0.00636 0.00636 -3.14009 D72 -0.00480 0.00002 0.00000 0.00353 0.00354 -0.00126 D73 3.13683 0.00017 0.00000 0.01070 0.01078 -3.13558 D74 0.00360 0.00014 0.00000 0.00976 0.00982 0.01343 D75 0.00404 -0.00003 0.00000 -0.00399 -0.00401 0.00004 D76 -3.12918 -0.00006 0.00000 -0.00493 -0.00496 -3.13414 D77 -3.13952 -0.00008 0.00000 -0.00391 -0.00389 3.13978 D78 0.00239 -0.00005 0.00000 -0.00253 -0.00252 -0.00014 D79 0.00202 -0.00000 0.00000 -0.00113 -0.00112 0.00090 D80 -3.13925 0.00002 0.00000 0.00024 0.00024 -3.13901 D81 -0.00065 0.00002 0.00000 0.00210 0.00211 0.00146 D82 3.14141 -0.00000 0.00000 0.00058 0.00058 -3.14120 D83 3.13237 0.00005 0.00000 0.00306 0.00308 3.13545 D84 -0.00876 0.00003 0.00000 0.00154 0.00155 -0.00721 D85 0.00202 -0.00007 0.00000 -0.00247 -0.00250 -0.00047 D86 -3.13497 0.00005 0.00000 0.00416 0.00415 -3.13082 D87 3.13779 -0.00015 0.00000 -0.00855 -0.00857 3.12922 D88 0.00080 -0.00003 0.00000 -0.00193 -0.00193 -0.00113 D89 -3.04586 0.00000 0.00000 0.00056 0.00057 -3.04529 D90 0.09698 0.00003 0.00000 0.00195 0.00196 0.09893 D91 0.10179 0.00008 0.00000 0.00687 0.00687 0.10865 D92 -3.03856 0.00011 0.00000 0.00826 0.00826 -3.03031 D93 3.14133 0.00001 0.00000 0.00057 0.00057 -3.14129 D94 0.00175 -0.00001 0.00000 -0.00102 -0.00103 0.00072 D95 -0.00058 -0.00002 0.00000 -0.00081 -0.00081 -0.00139 D96 -3.14017 -0.00004 0.00000 -0.00240 -0.00240 3.14062 D97 3.14122 -0.00002 0.00000 -0.00106 -0.00107 3.14015 D98 -0.00240 0.00000 0.00000 0.00054 0.00054 -0.00186 D99 -0.00083 0.00001 0.00000 0.00043 0.00043 -0.00039 D100 3.13874 0.00003 0.00000 0.00203 0.00204 3.14078 D101 -3.13562 0.00002 0.00000 0.00095 0.00095 -3.13467 D102 0.01399 0.00002 0.00000 0.00122 0.00122 0.01521 D103 0.00474 -0.00001 0.00000 -0.00043 -0.00043 0.00431 D104 -3.12884 -0.00000 0.00000 -0.00016 -0.00016 -3.12900 D105 3.13630 -0.00002 0.00000 -0.00096 -0.00096 3.13533 D106 -0.00342 -0.00000 0.00000 -0.00033 -0.00033 -0.00375 D107 -0.00409 0.00001 0.00000 0.00038 0.00038 -0.00371 D108 3.13937 0.00002 0.00000 0.00101 0.00101 3.14039 D109 -0.00219 0.00000 0.00000 0.00021 0.00021 -0.00198 D110 -3.14010 0.00000 0.00000 0.00015 0.00015 -3.13995 D111 3.13151 -0.00000 0.00000 -0.00006 -0.00006 3.13145 D112 -0.00641 -0.00000 0.00000 -0.00012 -0.00012 -0.00652 D113 0.00091 -0.00000 0.00000 -0.00011 -0.00011 0.00080 D114 -3.13978 0.00000 0.00000 0.00012 0.00012 -3.13966 D115 3.14059 -0.00002 0.00000 -0.00075 -0.00075 3.13984 D116 -0.00010 -0.00001 0.00000 -0.00052 -0.00052 -0.00062 D117 -0.00109 0.00000 0.00000 0.00008 0.00008 -0.00101 D118 -3.14112 -0.00000 0.00000 -0.00012 -0.00012 -3.14124 D119 3.13686 0.00000 0.00000 0.00014 0.00014 3.13699 D120 -0.00317 -0.00000 0.00000 -0.00006 -0.00006 -0.00324 D121 0.00172 -0.00000 0.00000 -0.00013 -0.00013 0.00159 D122 -3.14144 0.00000 0.00000 0.00007 0.00007 -3.14137 D123 -3.14077 -0.00001 0.00000 -0.00036 -0.00035 -3.14112 D124 -0.00074 -0.00000 0.00000 -0.00016 -0.00016 -0.00090 Item Value Threshold Converged? Maximum Force 0.004878 0.000002 NO RMS Force 0.000766 0.000001 NO Maximum Displacement 0.541374 0.000006 NO RMS Displacement 0.100585 0.000004 NO Predicted change in Energy=-8.011287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.722446 -1.777746 2.587823 2 9 0 -3.523816 -0.898731 1.773429 3 9 0 -7.026702 -0.877618 -1.359295 4 8 0 -0.789653 0.189297 -1.320433 5 7 0 -2.092972 1.974447 0.703267 6 7 0 1.539425 -1.083060 0.242571 7 7 0 -1.881952 2.685421 -0.438781 8 7 0 -3.571181 3.598874 0.762415 9 7 0 8.606067 1.072322 -1.645044 10 6 0 -1.501099 -0.252698 -0.184131 11 6 0 -0.892557 -1.629787 0.239972 12 6 0 -1.322881 0.770499 0.965604 13 6 0 -2.995279 -0.429289 -0.497835 14 6 0 -0.817563 -2.591513 -0.957093 15 6 0 0.469855 -1.471361 0.863660 16 6 0 -3.938000 -0.739420 0.483637 17 6 0 -3.480209 -0.276307 -1.801380 18 6 0 2.639050 -1.008822 1.078529 19 6 0 -5.292495 -0.896029 0.230154 20 6 0 -4.831936 -0.424595 -2.108977 21 6 0 -3.107290 2.532160 1.396298 22 6 0 2.384004 -1.350132 2.385991 23 6 0 -5.717843 -0.731998 -1.083423 24 6 0 3.928246 -0.573724 0.514359 25 6 0 -2.794651 3.645770 -0.351752 26 6 0 5.112353 -0.582436 1.272145 27 6 0 3.984065 -0.132408 -0.819434 28 6 0 6.314328 -0.160257 0.722043 29 6 0 5.182568 0.291202 -1.378437 30 6 0 6.359563 0.281994 -0.611624 31 6 0 7.598718 0.718046 -1.182708 32 1 0 -1.562711 -2.043644 0.999654 33 1 0 -0.264946 1.029449 1.044040 34 1 0 -1.671004 0.360024 1.912716 35 1 0 -0.138269 -2.190285 -1.709779 36 1 0 -1.805752 -2.724198 -1.404971 37 1 0 -0.448344 -3.567675 -0.631183 38 1 0 -0.909749 1.157003 -1.389658 39 1 0 -2.765151 -0.042398 -2.580561 40 1 0 -5.985766 -1.134625 1.026660 41 1 0 -5.201889 -0.305315 -3.120491 42 1 0 -3.465877 2.129605 2.333283 43 1 0 3.063736 -1.364299 3.225062 44 1 0 -2.896963 4.401029 -1.118302 45 1 0 5.101258 -0.928884 2.300289 46 1 0 3.071595 -0.126667 -1.404173 47 1 0 7.222864 -0.172175 1.314463 48 1 0 5.215958 0.631764 -2.407820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412102 0.000000 3 F 8.742955 4.699428 0.000000 4 O 4.629273 4.269829 6.327764 0.000000 5 N 5.055401 3.383447 6.060539 2.996792 0.000000 6 N 2.578808 5.292817 8.717036 3.080013 4.770209 7 N 5.988579 4.520590 6.325429 2.863750 1.361722 8 N 7.118665 4.610081 6.039972 4.868303 2.197126 9 N 9.391035 12.755590 15.756503 9.442704 10.990807 10 C 3.866995 2.888042 5.683645 1.411629 2.469406 11 C 2.853512 3.132005 6.383663 2.398858 3.827027 12 C 3.648083 2.878025 6.376129 2.418283 1.453049 13 C 5.016084 2.378732 4.146744 2.433948 2.834564 14 C 3.949718 4.200603 6.453883 2.804585 5.023092 15 C 1.769296 4.135818 7.841711 3.019008 4.297371 16 C 5.217803 1.363998 3.599386 3.745567 3.288988 17 C 6.259531 3.628853 3.624173 2.772577 3.641919 18 C 2.557847 6.202896 9.969301 4.352759 5.606491 19 C 6.520393 2.347324 2.352481 4.884448 4.324397 20 C 7.398790 4.124204 2.363102 4.163978 4.600656 21 C 5.887435 3.476598 5.880618 4.270957 1.349139 22 C 1.727531 5.956620 10.139616 5.116592 5.824748 23 C 7.486585 3.605990 1.345519 5.019165 4.863825 24 C 4.003258 7.564662 11.118175 5.119300 6.540942 25 C 7.101098 5.069572 6.275862 4.111638 2.097317 26 C 4.736144 8.656485 12.424503 6.492358 7.666680 27 C 4.995468 7.979879 11.049154 4.810705 6.609678 28 C 6.112819 9.921685 13.521452 7.400030 8.674100 29 C 6.316997 9.335487 12.265104 5.973372 7.752437 30 C 6.801182 10.235417 13.457184 7.184865 8.720016 31 C 8.229763 11.621681 14.713268 8.406148 9.953105 32 H 2.795519 2.399060 6.064607 3.311563 4.063751 33 H 3.352395 3.856180 7.425246 2.563573 2.085863 34 H 3.279395 2.244277 6.396978 3.355470 2.060870 35 H 4.402317 5.026209 7.021142 2.497659 5.195060 36 H 4.819746 4.048000 5.538074 3.086755 5.157948 37 H 3.864789 4.729053 7.144323 3.834892 5.933015 38 H 5.205494 4.589609 6.446528 0.977584 2.539403 39 H 6.472013 4.501789 4.511086 2.354612 3.911907 40 H 6.917437 2.583507 2.615796 5.853307 4.992470 41 H 8.357669 5.207545 2.599863 4.790895 5.429899 42 H 5.733605 3.080197 5.946260 4.927130 2.136795 43 H 2.461433 6.761644 11.093698 6.158230 6.640655 44 H 8.063048 6.069803 6.706485 4.713841 3.138920 45 H 4.469590 8.641203 12.668172 7.004483 7.920653 46 H 4.917377 7.361568 10.126280 3.875059 5.960599 47 H 6.815772 10.780987 14.515398 8.442380 9.579476 48 H 7.138196 9.808614 12.379837 6.119277 8.056185 6 7 8 9 10 6 N 0.000000 7 N 5.135320 0.000000 8 N 6.950470 2.265118 0.000000 9 N 7.625365 10.679687 12.667466 0.000000 10 C 3.180623 2.973625 4.473902 10.297803 0.000000 11 C 2.492680 4.478909 5.898039 10.053782 1.564148 12 C 3.485865 2.439627 3.618818 10.270861 1.549383 13 C 4.641030 3.308233 4.259811 11.754240 1.536935 14 C 3.044670 5.408105 6.989993 10.134188 2.556314 15 C 1.296345 4.950372 6.484405 8.886049 2.543160 16 C 5.493486 4.099723 4.362691 12.851744 2.573189 17 C 5.479535 3.630831 4.647402 12.162290 2.555959 18 C 1.383298 6.032339 7.739364 6.881447 4.393958 19 C 6.834490 4.990597 4.842558 14.161949 3.867840 20 C 6.823312 4.600452 5.101244 13.529077 3.850851 21 C 5.999405 2.211890 1.324720 12.189488 3.582323 22 C 2.319243 6.516394 7.911566 7.799461 4.785803 23 C 7.385759 5.177681 5.174140 14.448024 4.338131 24 C 2.457592 6.729703 8.585657 5.408743 5.483496 25 C 6.441992 1.327728 1.358884 11.758895 4.110891 26 C 3.751861 7.907367 9.651266 4.842959 6.779913 27 C 2.829817 6.518836 8.573591 4.847257 5.523143 28 C 4.886836 8.753537 10.576200 3.517729 7.868329 29 C 4.217672 7.518156 9.599586 3.521587 6.811284 30 C 5.082003 8.586554 10.559799 2.596027 7.890415 31 C 6.480003 9.711184 11.698262 1.163623 9.205769 32 H 3.334538 4.953289 5.994017 10.959367 2.147703 33 H 2.891506 2.748765 4.196719 9.269730 2.163419 34 H 3.895989 3.313836 3.927342 10.898771 2.191133 35 H 2.802191 5.331827 7.170145 9.333392 2.817649 36 H 4.074056 5.495754 6.913432 11.084997 2.773368 37 H 3.299694 6.418213 7.940633 10.224473 3.506739 38 H 3.698717 2.045827 4.204447 9.519619 1.946856 39 H 5.251897 3.578864 5.008396 11.463961 2.717522 40 H 7.566105 5.794960 5.320344 14.997673 4.728218 41 H 7.573663 5.211339 5.742722 13.954729 4.724491 42 H 6.304390 3.240692 2.153478 12.754480 3.984105 43 H 3.361231 7.367754 8.644064 7.769973 5.804823 44 H 7.183923 2.106017 2.152932 11.986553 4.947554 45 H 4.116385 8.326519 9.903375 5.643949 7.086655 46 H 2.444176 5.777322 7.918348 5.667978 4.734334 47 H 5.854925 9.702443 11.447139 3.495812 8.852108 48 H 4.845832 7.646891 9.801426 3.502679 7.130632 11 12 13 14 15 11 C 0.000000 12 C 2.544228 0.000000 13 C 2.531204 2.525482 0.000000 14 C 1.537369 3.905795 3.102995 0.000000 15 C 1.506736 2.872322 3.866101 2.495461 0.000000 16 C 3.182271 3.057940 1.395776 3.904238 4.484344 17 C 3.563000 3.661429 1.399211 3.628041 4.912596 18 C 3.682529 4.344610 5.879323 4.312405 2.228344 19 C 4.460711 4.367612 2.454590 4.930440 5.825548 20 C 4.742230 4.816094 2.443176 4.705057 6.167761 21 C 4.854269 2.544221 3.517167 6.085500 5.395168 22 C 3.926761 4.500619 6.172608 4.792417 2.448704 23 C 5.083383 5.076584 2.801232 5.242757 6.528813 24 C 4.942742 5.439199 6.998614 5.362774 3.590018 25 C 5.639113 3.488368 4.082609 6.571074 6.190254 26 C 6.182335 6.583057 8.299999 6.646036 4.744453 27 C 5.210176 5.671445 6.993055 5.396460 4.120107 28 C 7.370964 7.697571 9.393044 7.719739 5.991404 29 C 6.573932 6.931459 8.256618 6.670018 5.508475 30 C 7.548070 7.857877 9.382534 7.738703 6.319761 31 C 8.924018 9.176760 10.677931 9.046429 7.733164 32 H 1.094304 2.824550 2.626950 2.164316 2.115969 33 H 2.848150 1.091986 3.458325 4.173881 2.612761 34 H 2.713558 1.089358 2.861377 4.204252 3.006287 35 H 2.164402 4.162598 3.568252 1.090395 2.740302 36 H 2.176579 4.250376 2.739430 1.093031 3.448866 37 H 2.170633 4.704710 4.044023 1.093358 2.733528 38 H 3.228341 2.422256 2.767871 3.774518 3.726801 39 H 3.739227 3.913596 2.130819 3.595377 4.936584 40 H 5.177339 5.037432 3.429956 5.724344 6.466452 41 H 5.622924 5.735874 3.429697 5.397157 7.028641 42 H 5.013676 2.882732 3.845078 6.334752 5.533238 43 H 4.963215 5.376330 7.172577 5.836176 3.509401 44 H 6.498714 4.472264 4.870998 7.296954 7.053269 45 H 6.376675 6.777820 8.580967 6.957536 4.879352 46 H 4.547206 5.072689 6.141660 4.626110 3.704095 47 H 8.315000 8.604656 10.380799 8.698369 6.891607 48 H 7.031313 7.359052 8.496957 6.992674 6.136058 16 17 18 19 20 16 C 0.000000 17 C 2.375995 0.000000 18 C 6.609392 6.802630 0.000000 19 C 1.386880 2.792054 7.977584 0.000000 20 C 2.760413 1.394192 8.143533 2.430205 0.000000 21 C 3.496608 4.272200 6.757214 4.229360 4.899362 22 C 6.630207 7.285339 1.375135 7.986392 8.551674 23 C 2.371408 2.393768 8.636453 1.390437 1.389636 24 C 7.868051 7.767644 1.472965 9.230748 9.145759 25 C 4.608147 4.237228 7.296302 5.215915 4.879164 26 C 9.085993 9.130848 2.517245 10.461593 10.504560 27 C 8.051434 7.529961 2.485847 9.366927 8.914604 28 C 10.271441 10.115043 3.788775 11.640518 11.503206 29 C 9.365589 8.691642 3.767789 10.664146 10.066595 30 C 10.405897 9.927151 4.285445 11.741668 11.313309 31 C 11.747203 11.140651 5.717830 13.068465 12.517378 32 H 2.758491 3.827018 4.328033 3.977491 4.792988 33 H 4.115128 4.487686 3.548088 5.444825 5.736999 34 H 2.896605 4.180030 4.598496 4.186153 5.175049 35 H 4.621043 3.852306 4.109017 5.657250 5.030658 36 H 3.471695 2.992176 5.372760 4.263005 3.865435 37 H 4.628126 4.625437 4.359225 5.598695 5.592736 38 H 4.034348 2.971726 4.834948 5.103645 4.289805 39 H 3.354210 1.083117 6.597598 3.875083 2.154081 40 H 2.155088 3.874576 8.625889 1.082578 3.415800 41 H 3.843905 2.169119 8.922276 3.403524 1.083630 42 H 3.446069 4.783728 6.978127 4.112680 5.303181 43 H 7.545210 8.322983 2.216827 8.889057 9.574792 44 H 5.483994 4.762798 8.046116 5.967891 5.292656 45 H 9.221947 9.533683 2.749828 10.597953 10.879534 46 H 7.285171 6.565539 2.670038 8.556923 7.940485 47 H 11.206111 11.147874 4.665512 12.583080 12.534028 48 H 9.697196 8.764455 4.635365 10.941692 10.107688 21 22 23 24 25 21 C 0.000000 22 C 6.797498 0.000000 23 C 4.859910 8.835092 0.000000 24 C 7.741000 2.547645 9.778803 0.000000 25 C 2.096079 7.698878 5.314626 7.984460 0.000000 26 C 8.790827 3.045308 11.084413 1.405854 9.112380 27 C 7.892827 3.783887 9.724003 1.406016 7.774596 28 C 9.821946 4.430799 12.180302 2.430531 9.930376 29 C 9.024566 4.969593 10.952302 2.429835 8.714541 30 C 9.935607 5.239714 12.129077 2.812720 9.756134 31 C 11.160685 6.648776 13.395644 4.245124 10.829782 32 H 4.845723 4.240218 4.829570 5.704978 5.976069 33 H 3.234369 3.805282 6.112518 4.520352 3.897791 34 H 2.654765 4.426252 5.152308 5.846270 4.145663 35 H 6.384691 4.882934 5.800911 4.908829 6.554398 36 H 6.096754 5.814937 4.401899 6.417717 6.531744 37 H 6.956195 4.695000 6.001100 5.424993 7.590588 38 H 3.805495 5.602683 5.174928 5.479679 3.289995 39 H 4.749822 7.272592 3.381620 7.393402 4.309414 40 H 4.676277 8.482173 2.164797 9.943072 5.910619 41 H 5.730618 9.431794 2.144274 9.830744 5.391826 42 H 1.081007 6.806794 4.993396 8.080192 3.155743 43 H 7.523850 1.079943 9.801988 2.953014 8.497945 44 H 3.140083 8.558301 5.857179 8.602164 1.080964 45 H 8.954120 2.751048 11.337602 2.166019 9.502954 46 H 7.286331 4.041656 8.816095 2.148133 7.053489 47 H 10.678587 5.094146 13.172895 3.414077 10.849128 48 H 9.346618 5.910033 11.097832 3.413288 8.802357 26 27 28 29 30 26 C 0.000000 27 C 2.418731 0.000000 28 C 1.387657 2.794110 0.000000 29 C 2.791730 1.388646 2.428315 0.000000 30 C 2.418958 2.420310 1.405809 1.404779 0.000000 31 C 3.728212 3.731079 2.459502 2.461359 1.432405 32 H 6.838557 6.142364 8.103824 7.523670 8.412326 33 H 5.618323 4.782944 6.693724 6.007396 6.869063 34 H 6.878407 6.299757 8.090360 7.603148 8.418336 35 H 6.248686 4.692677 7.188239 5.880380 7.038460 36 H 7.721027 6.370417 8.776883 7.611173 8.737216 37 H 6.592091 5.610949 7.692558 6.867058 7.820993 38 H 6.810033 5.092853 7.640795 6.153540 7.363007 39 H 8.785787 6.975786 9.662196 8.045037 9.340361 40 H 11.114559 10.188721 12.342386 11.512999 12.533871 41 H 11.214081 9.471352 12.141226 10.546446 11.845104 42 H 9.059095 8.399879 10.173100 9.589170 10.422351 43 H 2.936329 4.326952 4.275649 5.331260 5.319108 44 H 9.731305 8.245600 10.442226 9.068471 10.144281 45 H 1.085002 3.408103 2.133820 3.876628 3.395408 46 H 3.396335 1.083768 3.877788 2.152088 3.406738 47 H 2.150433 3.878778 1.084685 3.410167 2.159021 48 H 3.876488 2.150462 3.410243 1.084770 2.157891 31 32 33 34 35 31 C 0.000000 32 H 9.814348 0.000000 33 H 8.178789 3.336175 0.000000 34 H 9.779446 2.573525 1.783178 0.000000 35 H 8.282341 3.064566 4.238662 4.687837 0.000000 36 H 10.017110 2.510865 4.739368 4.531846 1.777208 37 H 9.133827 2.494817 4.896280 4.836645 1.776716 38 H 8.522295 4.047136 2.520898 3.481430 3.449927 39 H 10.485326 4.274200 4.531845 4.642051 3.503168 40 H 13.887113 4.515579 6.116478 4.651478 6.541845 41 H 12.986832 5.765500 6.595325 6.184092 5.584215 42 H 11.695296 4.776674 3.621939 2.555359 6.788282 43 H 6.658127 5.178606 4.644029 5.207043 5.940349 44 H 11.123301 6.913738 4.792785 5.198054 7.169774 45 H 4.591400 6.880612 5.848878 6.904710 6.717471 46 H 4.610578 5.561472 4.296843 5.807827 3.828204 47 H 2.677615 8.988205 7.588434 8.929839 8.210060 48 H 2.680652 8.044814 6.489515 8.134563 6.092533 36 37 38 39 40 36 H 0.000000 37 H 1.775600 0.000000 38 H 3.983312 4.807365 0.000000 39 H 3.081316 4.647068 2.509847 0.000000 40 H 5.090392 6.271460 6.070923 4.957556 0.000000 41 H 4.508631 6.279796 4.853516 2.509649 4.301289 42 H 6.347437 7.095953 4.619527 5.417977 4.325772 43 H 6.855541 5.662172 6.590992 8.332383 9.315535 44 H 7.213999 8.350644 3.813969 4.679703 6.692162 45 H 8.041075 6.808438 7.355191 9.299943 11.161834 46 H 5.525910 4.982772 4.183195 5.954712 9.431899 47 H 9.768523 8.611759 8.672853 10.721404 13.246775 48 H 7.846820 7.271591 6.231918 8.011394 11.848814 41 42 43 44 45 41 H 0.000000 42 H 6.219825 0.000000 43 H 10.474160 7.459120 0.000000 44 H 5.609913 4.170908 9.361289 0.000000 45 H 11.658838 9.096770 2.279537 10.201287 0.000000 46 H 8.451520 7.861162 4.791827 7.497028 4.299548 47 H 13.193219 10.981137 4.729683 11.368529 2.458795 48 H 10.484156 10.004791 6.351825 9.038235 4.961357 46 47 48 46 H 0.000000 47 H 4.962468 0.000000 48 H 2.486125 4.304577 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2811116 0.0629131 0.0600353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3099.6493120371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3099.5905363728 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.82D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= -0.004190 0.015561 0.004027 Rot= 0.999998 -0.001468 0.000051 0.000996 Ang= -0.20 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48278940 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000258603 -0.000571910 -0.000535716 2 9 -0.000875381 -0.000536608 0.000578676 3 9 0.000014591 -0.000027707 -0.000015754 4 8 0.000471669 0.002470170 -0.000425832 5 7 0.001986463 0.002290066 0.000862169 6 7 0.000000877 -0.001271882 -0.000270581 7 7 0.001336974 -0.000700917 0.000479964 8 7 -0.000770122 0.000166047 -0.000024537 9 7 0.000006090 0.000006571 -0.000008038 10 6 -0.000295137 -0.000656259 0.001349003 11 6 0.000803080 -0.001457902 -0.001832142 12 6 -0.001355839 0.001341095 0.000650272 13 6 -0.000120233 -0.000024864 -0.001429163 14 6 -0.000165744 -0.000741079 0.000184977 15 6 -0.000606584 0.001279879 0.001206585 16 6 -0.000411749 -0.000446918 -0.000736592 17 6 0.000257438 -0.000446727 0.000197634 18 6 0.000373326 0.000196895 0.000372508 19 6 0.000106327 -0.000025421 0.000184624 20 6 -0.000006875 -0.000085076 0.000100884 21 6 -0.000336097 -0.000031166 -0.000468984 22 6 0.000211600 0.000606197 0.000367317 23 6 0.000101267 0.000151468 -0.000055412 24 6 0.000023429 -0.000097270 0.000120754 25 6 0.000034996 -0.000372894 -0.000070664 26 6 -0.000011719 -0.000022919 -0.000015347 27 6 -0.000060615 0.000021351 -0.000054137 28 6 0.000072941 0.000040871 -0.000031537 29 6 0.000047820 0.000042842 -0.000013207 30 6 -0.000032857 -0.000015698 0.000033394 31 6 0.000031783 0.000000629 -0.000005917 32 1 -0.000060850 -0.000008770 -0.000172622 33 1 -0.000204341 0.000070781 -0.000141985 34 1 0.001233823 0.000619187 -0.000276924 35 1 -0.000033597 -0.000038330 0.000059444 36 1 0.000004675 0.000033504 0.000010302 37 1 -0.000031706 -0.000028625 -0.000185774 38 1 -0.002232996 -0.001943504 0.000021129 39 1 0.000097490 0.000269961 0.000114959 40 1 -0.000078006 0.000059531 -0.000049364 41 1 -0.000128378 -0.000023965 0.000037021 42 1 0.000214761 -0.000113406 -0.000117179 43 1 0.000129494 -0.000025137 -0.000099990 44 1 -0.000000400 0.000078411 0.000113884 45 1 -0.000018376 -0.000032565 -0.000027595 46 1 -0.000005190 -0.000001650 0.000035518 47 1 0.000000622 0.000007943 -0.000028785 48 1 0.000022649 -0.000004231 0.000012760 ------------------------------------------------------------------- Cartesian Forces: Max 0.002470170 RMS 0.000622695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003203518 RMS 0.000649504 Search for a local minimum. Step number 2 out of a maximum of 200 All quantities printed in 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= -2.01D-04 DEPred=-8.01D-04 R= 2.51D-01 Trust test= 2.51D-01 RLast= 3.59D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00229 0.00230 0.00242 0.00402 0.00608 Eigenvalues --- 0.00896 0.01102 0.01152 0.01319 0.01449 Eigenvalues --- 0.01575 0.01654 0.01655 0.01657 0.01734 Eigenvalues --- 0.01905 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02109 0.02111 0.02127 0.02130 0.02131 Eigenvalues --- 0.02163 0.02165 0.02170 0.02185 0.02189 Eigenvalues --- 0.02196 0.02227 0.02228 0.02239 0.02296 Eigenvalues --- 0.02420 0.02465 0.02500 0.03822 0.04591 Eigenvalues --- 0.04725 0.05369 0.05555 0.05634 0.05642 Eigenvalues --- 0.05700 0.06338 0.06879 0.09174 0.12625 Eigenvalues --- 0.15216 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16038 0.16248 Eigenvalues --- 0.16800 0.17667 0.18093 0.21641 0.22000 Eigenvalues --- 0.22390 0.22964 0.23131 0.23506 0.23677 Eigenvalues --- 0.23832 0.23999 0.24551 0.24801 0.24963 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25406 0.26414 0.28019 0.28242 Eigenvalues --- 0.28533 0.30040 0.31363 0.32235 0.34335 Eigenvalues --- 0.34417 0.34490 0.34581 0.34775 0.34958 Eigenvalues --- 0.35213 0.35386 0.35427 0.35440 0.35532 Eigenvalues --- 0.35561 0.35601 0.35639 0.35874 0.35878 Eigenvalues --- 0.36018 0.37215 0.40584 0.41109 0.41846 Eigenvalues --- 0.42371 0.42781 0.43742 0.44676 0.44755 Eigenvalues --- 0.46091 0.46102 0.46592 0.46621 0.46736 Eigenvalues --- 0.47088 0.47553 0.47626 0.48226 0.50293 Eigenvalues --- 0.51931 0.52161 0.53685 0.55984 0.57140 Eigenvalues --- 0.60147 0.65090 1.25378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-9.94969062D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.46669 0.53331 Iteration 1 RMS(Cart)= 0.07885351 RMS(Int)= 0.00149910 Iteration 2 RMS(Cart)= 0.00315570 RMS(Int)= 0.00003450 Iteration 3 RMS(Cart)= 0.00000447 RMS(Int)= 0.00003446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34349 -0.00006 0.00085 -0.00167 -0.00086 3.34263 R2 3.26456 0.00031 -0.00099 0.00232 0.00136 3.26592 R3 2.57758 0.00034 0.00000 0.00037 0.00037 2.57795 R4 2.54266 -0.00001 0.00001 -0.00003 -0.00002 2.54265 R5 2.66759 -0.00040 0.00011 -0.00071 -0.00060 2.66699 R6 1.84737 -0.00165 0.00034 -0.00241 -0.00208 1.84529 R7 2.57328 -0.00078 -0.00002 -0.00083 -0.00085 2.57243 R8 2.74586 -0.00036 0.00327 -0.00658 -0.00332 2.74255 R9 2.54950 -0.00013 0.00064 -0.00134 -0.00071 2.54880 R10 2.44974 0.00014 0.00072 -0.00121 -0.00053 2.44921 R11 2.61405 0.00061 0.00044 -0.00010 0.00035 2.61441 R12 2.50904 0.00027 -0.00002 0.00030 0.00028 2.50932 R13 2.50336 0.00011 -0.00034 0.00074 0.00040 2.50376 R14 2.56792 0.00034 -0.00102 0.00228 0.00127 2.56919 R15 2.19893 0.00001 0.00011 -0.00020 -0.00009 2.19884 R16 2.95581 0.00196 0.00888 -0.01216 -0.00328 2.95253 R17 2.92791 0.00320 0.00596 -0.00442 0.00154 2.92945 R18 2.90439 0.00136 0.00563 -0.00772 -0.00209 2.90230 R19 2.90521 0.00042 0.00226 -0.00335 -0.00109 2.90411 R20 2.84732 0.00086 0.00480 -0.00734 -0.00254 2.84477 R21 2.06793 -0.00008 -0.00012 0.00010 -0.00002 2.06791 R22 2.06355 -0.00019 0.00005 -0.00041 -0.00036 2.06320 R23 2.05859 -0.00087 0.00016 -0.00170 -0.00154 2.05705 R24 2.63764 0.00130 0.00181 -0.00169 0.00011 2.63775 R25 2.64412 -0.00025 0.00119 -0.00249 -0.00130 2.64282 R26 2.06055 -0.00008 -0.00006 -0.00001 -0.00007 2.06048 R27 2.06553 -0.00001 -0.00023 0.00041 0.00018 2.06571 R28 2.06615 -0.00004 0.00009 -0.00024 -0.00014 2.06600 R29 2.62082 -0.00003 0.00059 -0.00109 -0.00050 2.62032 R30 2.63464 -0.00001 0.00014 -0.00031 -0.00017 2.63447 R31 2.04679 0.00004 0.00016 -0.00024 -0.00008 2.04672 R32 2.59863 -0.00015 -0.00041 0.00059 0.00021 2.59884 R33 2.78350 0.00005 0.00133 -0.00239 -0.00106 2.78244 R34 2.62754 -0.00025 -0.00037 0.00036 -0.00000 2.62754 R35 2.04578 0.00000 0.00037 -0.00068 -0.00031 2.04547 R36 2.62603 -0.00042 -0.00054 0.00045 -0.00009 2.62594 R37 2.04776 0.00001 0.00022 -0.00040 -0.00018 2.04758 R38 2.04281 -0.00013 0.00001 -0.00023 -0.00021 2.04259 R39 2.04080 0.00000 -0.00015 0.00028 0.00013 2.04093 R40 2.65668 0.00001 0.00000 0.00001 0.00001 2.65669 R41 2.65699 0.00005 -0.00022 0.00047 0.00026 2.65724 R42 2.04273 -0.00003 0.00000 -0.00005 -0.00004 2.04268 R43 2.62229 0.00009 0.00009 -0.00006 0.00003 2.62232 R44 2.05036 -0.00002 0.00009 -0.00020 -0.00010 2.05025 R45 2.62416 0.00008 0.00015 -0.00019 -0.00004 2.62412 R46 2.04803 -0.00001 -0.00016 0.00026 0.00011 2.04813 R47 2.65659 -0.00004 -0.00006 0.00006 0.00000 2.65660 R48 2.04976 -0.00002 -0.00005 0.00007 0.00002 2.04978 R49 2.65465 -0.00001 -0.00005 0.00006 0.00002 2.65467 R50 2.04992 -0.00001 -0.00003 0.00003 0.00000 2.04992 R51 2.70685 0.00004 0.00042 -0.00073 -0.00030 2.70655 A1 1.55139 0.00050 0.00151 -0.00163 -0.00020 1.55119 A2 1.88077 -0.00242 -0.00023 -0.00805 -0.00827 1.87250 A3 2.09658 -0.00159 0.00126 -0.00614 -0.00484 2.09175 A4 1.90868 0.00052 -0.00199 0.00451 0.00254 1.91121 A5 2.27605 0.00107 0.00151 -0.00063 0.00091 2.27697 A6 1.96320 0.00038 0.00137 -0.00145 -0.00017 1.96302 A7 1.78866 -0.00036 0.00084 -0.00240 -0.00157 1.78709 A8 1.79262 -0.00047 -0.00097 0.00094 -0.00003 1.79259 A9 1.87323 0.00154 -0.00158 0.00537 0.00381 1.87703 A10 1.90983 -0.00142 -0.00306 -0.00170 -0.00478 1.90506 A11 1.94083 -0.00165 -0.00477 -0.00323 -0.00800 1.93283 A12 1.91289 -0.00014 0.00349 -0.00163 0.00187 1.91476 A13 1.90966 -0.00109 -0.00140 0.00205 0.00069 1.91036 A14 1.91683 0.00272 0.00714 -0.00075 0.00639 1.92321 A15 1.93757 0.00054 0.00192 -0.00038 0.00158 1.93916 A16 1.95137 -0.00013 0.01284 -0.02244 -0.00960 1.94177 A17 1.85765 -0.00028 -0.00250 0.00130 -0.00123 1.85642 A18 1.92194 0.00009 -0.00285 0.00771 0.00497 1.92691 A19 1.91117 -0.00026 -0.00458 0.00588 0.00132 1.91249 A20 1.88194 0.00001 -0.00555 0.00848 0.00293 1.88487 A21 1.93076 0.00158 0.01285 -0.01876 -0.00589 1.92487 A22 1.90704 -0.00157 -0.00818 0.00433 -0.00389 1.90315 A23 1.87529 0.00053 -0.00020 0.00939 0.00931 1.88460 A24 1.89794 -0.00024 -0.00387 0.00281 -0.00115 1.89679 A25 1.93860 -0.00022 0.00158 0.00129 0.00295 1.94156 A26 1.91400 -0.00011 -0.00253 0.00107 -0.00143 1.91257 A27 2.13960 0.00296 0.00498 -0.00267 0.00233 2.14193 A28 2.11125 -0.00233 -0.00232 -0.00103 -0.00333 2.10792 A29 2.03232 -0.00062 -0.00268 0.00368 0.00101 2.03333 A30 1.91526 -0.00004 0.00252 -0.00487 -0.00234 1.91292 A31 1.92932 -0.00009 0.00186 -0.00380 -0.00194 1.92738 A32 1.92078 0.00029 -0.00046 0.00197 0.00151 1.92230 A33 1.90185 0.00002 -0.00032 0.00042 0.00011 1.90196 A34 1.90066 -0.00010 -0.00146 0.00245 0.00099 1.90164 A35 1.89554 -0.00008 -0.00226 0.00399 0.00174 1.89727 A36 1.98337 -0.00054 -0.00233 0.00294 0.00075 1.98411 A37 2.11094 0.00058 -0.00133 0.00339 0.00235 2.11328 A38 2.18856 -0.00004 0.00363 -0.00723 -0.00331 2.18524 A39 2.07805 0.00144 0.00154 0.00030 0.00185 2.07990 A40 2.04452 -0.00136 -0.00227 0.00108 -0.00119 2.04333 A41 2.16061 -0.00008 0.00073 -0.00138 -0.00065 2.15996 A42 2.12932 0.00046 0.00184 -0.00228 -0.00045 2.12887 A43 2.05444 -0.00038 -0.00076 0.00032 -0.00043 2.05401 A44 2.09940 -0.00008 -0.00109 0.00199 0.00090 2.10030 A45 1.99745 -0.00005 -0.00008 0.00007 0.00000 1.99745 A46 2.07161 0.00002 0.00050 -0.00090 -0.00040 2.07121 A47 2.21407 0.00003 -0.00040 0.00078 0.00038 2.21444 A48 2.04667 0.00020 0.00065 -0.00071 -0.00006 2.04661 A49 2.11279 -0.00000 -0.00013 0.00031 0.00019 2.11298 A50 2.12372 -0.00019 -0.00052 0.00039 -0.00013 2.12359 A51 2.07008 0.00005 -0.00006 0.00001 -0.00006 2.07002 A52 2.12379 0.00011 -0.00061 0.00167 0.00106 2.12485 A53 2.08931 -0.00017 0.00067 -0.00168 -0.00100 2.08831 A54 1.92874 0.00002 0.00171 -0.00307 -0.00138 1.92736 A55 2.14206 -0.00025 0.00058 -0.00199 -0.00141 2.14065 A56 2.21237 0.00023 -0.00228 0.00497 0.00268 2.21505 A57 1.92934 -0.00029 -0.00046 0.00009 -0.00035 1.92899 A58 2.10756 0.00030 -0.00090 0.00260 0.00169 2.10925 A59 2.24624 -0.00001 0.00138 -0.00267 -0.00130 2.24494 A60 2.06975 0.00002 0.00024 -0.00030 -0.00006 2.06968 A61 2.08607 -0.00001 0.00024 -0.00037 -0.00013 2.08593 A62 2.12737 -0.00001 -0.00048 0.00068 0.00019 2.12757 A63 2.12810 0.00010 0.00014 -0.00004 0.00010 2.12820 A64 2.08381 -0.00006 0.00055 -0.00116 -0.00061 2.08321 A65 2.07127 -0.00004 -0.00069 0.00119 0.00050 2.07177 A66 2.00601 0.00030 0.00044 0.00003 0.00047 2.00648 A67 2.12227 -0.00005 -0.00001 -0.00008 -0.00009 2.12219 A68 2.15490 -0.00024 -0.00043 0.00005 -0.00038 2.15452 A69 2.11064 0.00002 0.00035 -0.00060 -0.00025 2.11039 A70 2.09918 -0.00004 -0.00031 0.00045 0.00014 2.09933 A71 2.07334 0.00002 -0.00004 0.00014 0.00010 2.07344 A72 2.10818 0.00000 0.00036 -0.00066 -0.00029 2.10788 A73 2.07152 -0.00003 -0.00053 0.00086 0.00033 2.07186 A74 2.10348 0.00003 0.00017 -0.00021 -0.00004 2.10344 A75 2.09401 0.00000 0.00034 -0.00063 -0.00029 2.09372 A76 2.10095 0.00003 -0.00004 0.00017 0.00013 2.10108 A77 2.08822 -0.00003 -0.00030 0.00045 0.00016 2.08838 A78 2.09600 0.00001 0.00034 -0.00061 -0.00027 2.09573 A79 2.09941 0.00002 0.00002 0.00002 0.00005 2.09946 A80 2.08778 -0.00003 -0.00037 0.00059 0.00022 2.08800 A81 2.08627 0.00000 -0.00071 0.00131 0.00060 2.08687 A82 2.09651 -0.00000 0.00035 -0.00064 -0.00029 2.09622 A83 2.10040 -0.00000 0.00036 -0.00067 -0.00031 2.10009 A84 3.14014 0.00001 0.00007 0.00028 0.00034 3.14048 A85 3.14117 -0.00001 0.00000 -0.00018 -0.00018 3.14100 D1 -0.00730 0.00046 0.00715 0.00305 0.01023 0.00293 D2 -3.12300 0.00012 -0.02147 0.03951 0.01793 -3.10507 D3 0.00409 -0.00034 -0.00449 -0.00402 -0.00852 -0.00443 D4 3.13547 -0.00008 -0.00127 -0.00153 -0.00279 3.13269 D5 -2.77177 -0.00164 0.00058 -0.04597 -0.04539 -2.81716 D6 -0.69730 -0.00170 0.00216 -0.04577 -0.04362 -0.74091 D7 1.42333 -0.00032 0.00598 -0.04995 -0.04396 1.37937 D8 3.08876 -0.00024 0.01397 -0.03341 -0.01939 3.06937 D9 0.00622 -0.00014 -0.00274 0.00215 -0.00060 0.00563 D10 -1.00126 0.00004 -0.00162 -0.01231 -0.01398 -1.01524 D11 1.08767 -0.00028 -0.00377 -0.01768 -0.02142 1.06626 D12 -3.12007 -0.00097 -0.01133 -0.00862 -0.01995 -3.14002 D13 2.06713 -0.00014 0.01902 -0.05626 -0.03728 2.02985 D14 -2.12712 -0.00045 0.01687 -0.06163 -0.04471 -2.17184 D15 -0.05168 -0.00114 0.00932 -0.05257 -0.04325 -0.09493 D16 -0.01112 0.00020 0.00273 -0.00079 0.00195 -0.00917 D17 3.12475 -0.00005 0.00869 -0.01716 -0.00847 3.11628 D18 -3.08561 0.00043 -0.01624 0.03983 0.02362 -3.06199 D19 0.05026 0.00018 -0.01028 0.02346 0.01320 0.06346 D20 0.00836 -0.00044 -0.00770 -0.00118 -0.00891 -0.00055 D21 3.12271 -0.00008 0.02251 -0.03934 -0.01687 3.10584 D22 -0.00517 0.00017 0.00418 -0.00205 0.00212 -0.00305 D23 -3.13591 0.00014 0.00123 0.00297 0.00420 -3.13171 D24 0.00048 0.00004 0.00196 -0.00289 -0.00092 -0.00045 D25 3.14032 -0.00003 0.00009 -0.00092 -0.00084 3.13948 D26 0.01057 -0.00017 -0.00141 -0.00094 -0.00234 0.00822 D27 -3.12502 0.00010 -0.00766 0.01629 0.00865 -3.11637 D28 -0.00688 0.00008 -0.00040 0.00246 0.00206 -0.00483 D29 3.13649 0.00014 0.00151 0.00045 0.00197 3.13846 D30 -0.88795 0.00008 -0.00285 0.00633 0.00351 -0.88444 D31 1.26589 0.00049 0.00439 -0.00019 0.00416 1.27006 D32 -2.96646 0.00027 0.00311 -0.00133 0.00179 -2.96467 D33 -2.96046 0.00097 -0.00019 0.00616 0.00600 -2.95446 D34 -0.80661 0.00138 0.00704 -0.00036 0.00665 -0.79996 D35 1.24422 0.00115 0.00577 -0.00149 0.00428 1.24850 D36 1.21995 -0.00162 -0.01030 0.00681 -0.00347 1.21648 D37 -2.90939 -0.00120 -0.00307 0.00029 -0.00282 -2.91221 D38 -0.85856 -0.00143 -0.00434 -0.00084 -0.00519 -0.86375 D39 1.27794 -0.00225 -0.06094 -0.02253 -0.08344 1.19450 D40 -0.81645 -0.00113 -0.05619 -0.01820 -0.07440 -0.89085 D41 -2.92427 -0.00070 -0.05153 -0.02217 -0.07372 -2.99800 D42 -2.95553 -0.00130 -0.06261 -0.01797 -0.08054 -3.03607 D43 1.23327 -0.00018 -0.05787 -0.01364 -0.07150 1.16176 D44 -0.87456 0.00025 -0.05321 -0.01761 -0.07083 -0.94538 D45 -0.85710 -0.00103 -0.05759 -0.01692 -0.07450 -0.93160 D46 -2.95149 0.00009 -0.05285 -0.01259 -0.06546 -3.01695 D47 1.22387 0.00052 -0.04819 -0.01656 -0.06478 1.15909 D48 -3.03673 -0.00006 -0.02331 -0.02513 -0.04844 -3.08516 D49 0.09851 0.00018 -0.01489 -0.03073 -0.04564 0.05287 D50 1.18019 -0.00027 -0.01763 -0.03108 -0.04869 1.13150 D51 -1.96775 -0.00003 -0.00921 -0.03668 -0.04589 -2.01365 D52 -0.92019 -0.00110 -0.02554 -0.02990 -0.05542 -0.97561 D53 2.21505 -0.00086 -0.01712 -0.03550 -0.05263 2.16242 D54 1.11108 0.00013 0.00624 -0.00739 -0.00113 1.10995 D55 -0.98702 0.00019 0.00382 -0.00238 0.00145 -0.98557 D56 -3.08084 0.00016 0.00574 -0.00619 -0.00044 -3.08128 D57 -1.05955 -0.00014 -0.00961 0.01616 0.00652 -1.05303 D58 3.12553 -0.00008 -0.01204 0.02117 0.00911 3.13464 D59 1.03171 -0.00011 -0.01012 0.01736 0.00722 1.03893 D60 -3.12602 -0.00005 0.00152 -0.00241 -0.00088 -3.12691 D61 1.05906 0.00001 -0.00090 0.00260 0.00170 1.06076 D62 -1.03475 -0.00002 0.00101 -0.00121 -0.00019 -1.03495 D63 1.93173 -0.00029 0.01812 -0.03683 -0.01871 1.91302 D64 -1.18076 -0.00066 -0.01415 0.00396 -0.01015 -1.19091 D65 -2.18880 0.00038 0.02778 -0.04765 -0.01989 -2.20869 D66 0.98190 0.00000 -0.00450 -0.00686 -0.01134 0.97056 D67 -0.10445 0.00012 0.01741 -0.03099 -0.01362 -0.11807 D68 3.06624 -0.00026 -0.01487 0.00980 -0.00507 3.06117 D69 -0.00458 -0.00006 0.00467 -0.00768 -0.00302 -0.00759 D70 3.13425 0.00006 0.00618 -0.00768 -0.00153 3.13272 D71 -3.14009 -0.00028 -0.00339 -0.00229 -0.00569 3.13741 D72 -0.00126 -0.00017 -0.00189 -0.00230 -0.00420 -0.00546 D73 -3.13558 -0.00008 -0.00575 0.00682 0.00104 -3.13454 D74 0.01343 -0.00025 -0.00524 0.00136 -0.00391 0.00952 D75 0.00004 0.00015 0.00214 0.00153 0.00367 0.00371 D76 -3.13414 -0.00001 0.00264 -0.00394 -0.00128 -3.13542 D77 3.13978 0.00018 0.00207 0.00127 0.00333 -3.14008 D78 -0.00014 0.00016 0.00135 0.00161 0.00295 0.00282 D79 0.00090 0.00007 0.00060 0.00128 0.00187 0.00277 D80 -3.13901 0.00004 -0.00013 0.00162 0.00149 -3.13752 D81 0.00146 -0.00005 -0.00112 0.00017 -0.00095 0.00051 D82 -3.14120 -0.00008 -0.00031 -0.00191 -0.00222 3.13977 D83 3.13545 0.00012 -0.00164 0.00577 0.00412 3.13958 D84 -0.00721 0.00009 -0.00083 0.00369 0.00286 -0.00434 D85 -0.00047 0.00018 0.00133 0.00433 0.00568 0.00521 D86 -3.13082 -0.00011 -0.00221 0.00156 -0.00064 -3.13147 D87 3.12922 0.00022 0.00457 -0.00118 0.00339 3.13261 D88 -0.00113 -0.00007 0.00103 -0.00396 -0.00293 -0.00406 D89 -3.04529 0.00009 -0.00030 0.00392 0.00361 -3.04168 D90 0.09893 0.00010 -0.00104 0.00569 0.00464 0.10358 D91 0.10865 0.00005 -0.00366 0.00964 0.00598 0.11463 D92 -3.03031 0.00006 -0.00440 0.01141 0.00702 -3.02329 D93 -3.14129 -0.00002 -0.00030 -0.00008 -0.00038 3.14151 D94 0.00072 0.00005 0.00055 0.00059 0.00114 0.00186 D95 -0.00139 0.00001 0.00043 -0.00043 0.00000 -0.00139 D96 3.14062 0.00008 0.00128 0.00025 0.00153 -3.14104 D97 3.14015 0.00001 0.00057 -0.00061 -0.00003 3.14012 D98 -0.00186 -0.00006 -0.00029 -0.00129 -0.00157 -0.00343 D99 -0.00039 0.00004 -0.00023 0.00143 0.00120 0.00080 D100 3.14078 -0.00003 -0.00109 0.00075 -0.00034 3.14044 D101 -3.13467 0.00002 -0.00051 0.00151 0.00100 -3.13367 D102 0.01521 0.00003 -0.00065 0.00201 0.00136 0.01657 D103 0.00431 0.00001 0.00023 -0.00026 -0.00003 0.00428 D104 -3.12900 0.00002 0.00009 0.00024 0.00033 -3.12867 D105 3.13533 -0.00002 0.00051 -0.00160 -0.00109 3.13424 D106 -0.00375 -0.00001 0.00018 -0.00058 -0.00040 -0.00415 D107 -0.00371 -0.00001 -0.00020 0.00012 -0.00009 -0.00380 D108 3.14039 0.00001 -0.00054 0.00114 0.00060 3.14099 D109 -0.00198 -0.00000 -0.00011 0.00019 0.00008 -0.00190 D110 -3.13995 0.00000 -0.00008 0.00021 0.00012 -3.13983 D111 3.13145 -0.00001 0.00003 -0.00030 -0.00027 3.13118 D112 -0.00652 -0.00001 0.00006 -0.00029 -0.00022 -0.00675 D113 0.00080 0.00001 0.00006 0.00009 0.00015 0.00095 D114 -3.13966 0.00001 -0.00006 0.00024 0.00018 -3.13948 D115 3.13984 -0.00001 0.00040 -0.00095 -0.00056 3.13929 D116 -0.00062 -0.00001 0.00028 -0.00080 -0.00052 -0.00115 D117 -0.00101 -0.00000 -0.00004 0.00002 -0.00002 -0.00103 D118 -3.14124 0.00000 0.00006 -0.00011 -0.00005 -3.14128 D119 3.13699 -0.00000 -0.00007 0.00001 -0.00006 3.13693 D120 -0.00324 -0.00000 0.00003 -0.00012 -0.00009 -0.00333 D121 0.00159 -0.00000 0.00007 -0.00016 -0.00009 0.00150 D122 -3.14137 -0.00000 -0.00004 -0.00003 -0.00007 -3.14144 D123 -3.14112 0.00000 0.00019 -0.00032 -0.00013 -3.14125 D124 -0.00090 -0.00000 0.00008 -0.00018 -0.00010 -0.00099 Item Value Threshold Converged? Maximum Force 0.003204 0.000002 NO RMS Force 0.000650 0.000001 NO Maximum Displacement 0.597845 0.000006 NO RMS Displacement 0.080179 0.000004 NO Predicted change in Energy=-5.346388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.709993 -1.794191 2.596714 2 9 0 -3.529691 -1.074749 1.765860 3 9 0 -7.036605 -0.882448 -1.355084 4 8 0 -0.812741 0.176501 -1.288163 5 7 0 -2.012485 1.973064 0.702286 6 7 0 1.517967 -1.107411 0.246032 7 7 0 -1.689326 2.667308 -0.423170 8 7 0 -3.422722 3.655553 0.651142 9 7 0 8.547580 1.143211 -1.660545 10 6 0 -1.516015 -0.282948 -0.154094 11 6 0 -0.907994 -1.664474 0.249431 12 6 0 -1.328746 0.729235 1.005011 13 6 0 -3.008723 -0.454316 -0.472268 14 6 0 -0.834671 -2.611016 -0.959042 15 6 0 0.453133 -1.500962 0.871360 16 6 0 -3.946406 -0.834483 0.489284 17 6 0 -3.495840 -0.227206 -1.763393 18 6 0 2.615659 -1.007327 1.082143 19 6 0 -5.299805 -0.985650 0.228201 20 6 0 -4.846736 -0.367248 -2.078016 21 6 0 -3.049193 2.574881 1.320526 22 6 0 2.364090 -1.336458 2.393513 23 6 0 -5.728536 -0.743536 -1.072138 24 6 0 3.897718 -0.558234 0.514151 25 6 0 -2.565493 3.664914 -0.404063 26 6 0 5.082320 -0.544407 1.271098 27 6 0 3.945423 -0.124952 -0.822731 28 6 0 6.277397 -0.107995 0.717043 29 6 0 5.136961 0.312888 -1.385592 30 6 0 6.314441 0.326071 -0.619563 31 6 0 7.546304 0.776767 -1.194636 32 1 0 -1.576767 -2.086581 1.005764 33 1 0 -0.262229 0.929239 1.125676 34 1 0 -1.734869 0.340824 1.937283 35 1 0 -0.156778 -2.198036 -1.706564 36 1 0 -1.824101 -2.735624 -1.406727 37 1 0 -0.464859 -3.591496 -0.647332 38 1 0 -0.972813 1.137143 -1.359332 39 1 0 -2.783728 0.063044 -2.526091 40 1 0 -5.989859 -1.279088 1.008803 41 1 0 -5.220369 -0.188722 -3.079303 42 1 0 -3.493585 2.186178 2.225930 43 1 0 3.044259 -1.330832 3.232420 44 1 0 -2.580597 4.420201 -1.177204 45 1 0 5.077254 -0.884489 2.301354 46 1 0 3.032333 -0.136114 -1.406529 47 1 0 7.186633 -0.102509 1.308502 48 1 0 5.164416 0.647297 -2.417168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.379821 0.000000 3 F 8.744013 4.698480 0.000000 4 O 4.614609 4.274868 6.313662 0.000000 5 N 5.019259 3.566829 6.134208 2.937502 0.000000 6 N 2.578797 5.271602 8.706026 3.071544 4.707609 7 N 5.897576 4.709754 6.485570 2.778621 1.361270 8 N 7.110858 4.861049 6.138285 4.762007 2.195940 9 N 9.390440 12.748335 15.718251 9.417473 10.852954 10 C 3.847845 2.892760 5.681434 1.411312 2.463628 11 C 2.853847 3.085551 6.383252 2.400512 3.828403 12 C 3.613538 2.945743 6.383355 2.414627 1.451294 13 C 5.004274 2.380244 4.145660 2.426098 2.874760 14 C 3.961892 4.128963 6.450487 2.806965 5.016079 15 C 1.768844 4.104226 7.838098 3.013280 4.263417 16 C 5.200418 1.364194 3.599073 3.741826 3.415808 17 C 6.257396 3.629752 3.623959 2.754604 3.622307 18 C 2.558250 6.183635 9.955997 4.332866 5.517857 19 C 6.510089 2.346409 2.352429 4.876853 4.448058 20 C 7.400440 4.124384 2.362961 4.146402 4.608701 21 C 5.903298 3.707964 5.917049 4.190370 1.348764 22 C 1.728249 5.932882 10.130704 5.092744 5.741741 23 C 7.484585 3.605392 1.345511 5.005814 4.933309 24 C 4.003280 7.549832 11.097683 5.096724 6.432213 25 C 7.038132 5.301193 6.447773 4.002849 2.095753 26 C 4.736715 8.642498 12.404816 6.466937 7.549667 27 C 4.994694 7.967449 11.020986 4.790368 6.498001 28 C 6.113298 9.910277 13.496523 7.373727 8.547115 29 C 6.316375 9.325666 12.232149 5.952063 7.630859 30 C 6.800720 10.225432 13.425793 7.160036 8.590551 31 C 8.229175 11.613368 14.677873 8.381092 9.818345 32 H 2.801051 2.327114 6.069050 3.311704 4.094224 33 H 3.244417 3.886143 7.438317 2.587721 2.081400 34 H 3.312173 2.292295 6.359597 3.358694 2.065549 35 H 4.408240 4.969511 7.013297 2.498754 5.161810 36 H 4.830680 3.966466 5.532371 3.085025 5.162865 37 H 3.890297 4.642273 7.143367 3.837901 5.931353 38 H 5.203351 4.604010 6.391270 0.976485 2.455596 39 H 6.472908 4.502429 4.511338 2.330263 3.829545 40 H 6.904695 2.582115 2.615523 5.847850 5.146839 41 H 8.364442 5.207594 2.598633 4.771661 5.409644 42 H 5.800938 3.293419 5.898569 4.855365 2.135547 43 H 2.463254 6.740415 11.084677 6.130593 6.548891 44 H 7.980545 6.305305 6.928617 4.598545 3.137469 45 H 4.470768 8.625685 12.653661 6.978709 7.809419 46 H 4.916140 7.348825 10.096691 3.859576 5.860539 47 H 6.816755 10.770052 14.491497 8.414897 9.449829 48 H 7.137350 9.800544 12.342328 6.101042 7.937038 6 7 8 9 10 6 N 0.000000 7 N 4.998306 0.000000 8 N 6.874616 2.266150 0.000000 9 N 7.623371 10.423445 12.447646 0.000000 10 C 3.169367 2.967566 4.449239 10.275177 0.000000 11 C 2.489100 4.452775 5.898129 10.046840 1.562414 12 C 3.471756 2.434306 3.615701 10.238085 1.550196 13 C 4.629623 3.389359 4.280709 11.726561 1.535831 14 C 3.041042 5.373853 6.968543 10.129805 2.555792 15 C 1.296067 4.862141 6.454487 8.883820 2.532323 16 C 5.476589 4.264917 4.523369 12.830928 2.573893 17 C 5.472733 3.665774 4.572870 12.121575 2.551990 18 C 1.383484 5.856775 7.641353 6.880032 4.373070 19 C 6.818882 5.177252 5.024249 14.136813 3.867428 20 C 6.816046 4.681483 5.065476 13.485677 3.847374 21 C 5.964290 2.213200 1.324934 12.059088 3.562629 22 C 2.319496 6.355629 7.838573 7.798698 4.759769 23 C 7.374401 5.326371 5.257229 14.412270 4.335929 24 C 2.456969 6.519030 8.447698 5.407905 5.461762 25 C 6.314455 1.327875 1.359554 11.464646 4.092615 26 C 3.751313 7.683804 9.505775 4.842583 6.755558 27 C 2.828431 6.301330 8.411545 4.846650 5.504484 28 C 4.885986 8.512994 10.404853 3.517410 7.843900 29 C 4.216226 7.284762 9.412220 3.520988 6.792180 30 C 5.080383 8.341477 10.368823 2.595818 7.867885 31 C 6.478156 9.458656 11.489728 1.163574 9.183210 32 H 3.333669 4.965278 6.041971 10.956422 2.145240 33 H 2.844436 2.730643 4.200796 9.242377 2.163144 34 H 3.941910 3.314564 3.935788 10.923230 2.193364 35 H 2.794077 5.259979 7.105609 9.323727 2.815182 36 H 4.068428 5.493380 6.901997 11.076170 2.771214 37 H 3.301572 6.381394 7.934400 10.230743 3.506380 38 H 3.717419 1.931629 4.048017 9.525159 1.940187 39 H 5.249686 3.521673 4.838310 11.415536 2.711673 40 H 7.548427 6.009923 5.573939 14.977653 4.728626 41 H 7.570139 5.261199 5.650327 13.904796 4.721013 42 H 6.315328 3.241074 2.155004 12.695752 3.958772 43 H 3.361249 7.194115 8.564396 7.768432 5.776040 44 H 7.026970 2.106078 2.153302 11.610711 4.929472 45 H 4.116135 8.113254 9.776747 5.643702 7.061323 46 H 2.442883 5.578551 7.763922 5.667376 4.719917 47 H 5.854267 9.457971 11.274466 3.495602 8.826541 48 H 4.844402 7.418238 9.602244 3.502029 7.114424 11 12 13 14 15 11 C 0.000000 12 C 2.545148 0.000000 13 C 2.529505 2.530902 0.000000 14 C 1.536790 3.906263 3.100775 0.000000 15 C 1.505390 2.857750 3.858141 2.498205 0.000000 16 C 3.158854 3.092463 1.395836 3.864791 4.466108 17 C 3.579685 3.643506 1.398522 3.662151 4.915156 18 C 3.679862 4.310445 5.861373 4.317758 2.228144 19 C 4.444013 4.394720 2.453983 4.897834 5.811668 20 C 4.755365 4.804538 2.442192 4.731096 6.170311 21 C 4.868687 2.542812 3.520196 6.082274 5.392637 22 C 3.925712 4.453320 6.152885 4.805850 2.448625 23 C 5.082548 5.083478 2.800157 5.239293 6.524102 24 C 4.938493 5.405039 6.977302 5.364673 3.589081 25 C 5.619318 3.483280 4.143568 6.533838 6.117604 26 C 6.179176 6.541769 8.277223 6.652457 4.743855 27 C 5.203395 5.646870 6.970756 5.389656 4.118184 28 C 7.366895 7.657499 9.368373 7.723722 5.990511 29 C 6.566943 6.906063 8.232553 6.662698 5.506553 30 C 7.541949 7.824327 9.356927 7.736377 6.317898 31 C 8.917407 9.143699 10.651102 9.042860 7.731072 32 H 1.094291 2.826718 2.626664 2.164764 2.116958 33 H 2.812858 1.091797 3.465672 4.148150 2.546036 34 H 2.748416 1.088544 2.839170 4.232306 3.052167 35 H 2.162159 4.158733 3.563374 1.090358 2.739269 36 H 2.174736 4.250542 2.735125 1.093124 3.449618 37 H 2.171166 4.705874 4.042745 1.093282 2.742164 38 H 3.231313 2.425529 2.732133 3.772004 3.737500 39 H 3.769113 3.876785 2.129899 3.661292 4.946317 40 H 5.152720 5.075367 3.429431 5.676479 6.448277 41 H 5.644014 5.715679 3.429074 5.440346 7.036926 42 H 5.041760 2.880946 3.806254 6.342470 5.568343 43 H 4.962846 5.322443 7.150635 5.852633 3.509627 44 H 6.469634 4.466813 4.943798 7.248024 6.961343 45 H 6.375105 6.732121 8.559267 6.968639 4.879285 46 H 4.539192 5.058000 6.121147 4.612928 3.701872 47 H 8.311700 8.561284 10.355684 8.704923 6.891066 48 H 7.023475 7.340244 8.473275 6.980815 6.133973 16 17 18 19 20 16 C 0.000000 17 C 2.376205 0.000000 18 C 6.591059 6.786463 0.000000 19 C 1.386616 2.792127 7.961423 0.000000 20 C 2.760422 1.394102 8.129185 2.430294 0.000000 21 C 3.622115 4.190673 6.706683 4.351529 4.841215 22 C 6.610629 7.269737 1.375247 7.971632 8.539903 23 C 2.371138 2.393609 8.621839 1.390436 1.389588 24 C 7.849026 7.743480 1.472404 9.211887 9.122570 25 C 4.790570 4.226336 7.133231 5.431755 4.925903 26 C 9.067153 9.104591 2.516826 10.443699 10.480177 27 C 8.031549 7.501179 2.485036 9.344490 8.884622 28 C 10.252112 10.083796 3.788195 11.620708 11.472834 29 C 9.345543 8.657926 3.766915 10.640329 10.030765 30 C 10.385634 9.892223 4.284243 11.718789 11.277396 31 C 11.726640 11.102269 5.716465 13.044274 12.477042 32 H 2.729412 3.848162 4.329788 3.959502 4.812329 33 H 4.133869 4.487797 3.469067 5.463463 5.741274 34 H 2.892912 4.137472 4.634207 4.170043 5.129104 35 H 4.587189 3.877723 4.108659 5.627070 5.048314 36 H 3.422481 3.035471 5.375217 4.220891 3.898226 37 H 4.584123 4.663784 4.377054 5.561806 5.625254 38 H 4.018326 2.896615 4.841145 5.074383 4.217461 39 H 3.354081 1.083077 6.581673 3.875116 2.154513 40 H 2.154826 3.874488 8.610121 1.082414 3.415645 41 H 3.843800 2.169585 8.910168 3.403085 1.083535 42 H 3.513599 4.662523 6.987817 4.160990 5.184105 43 H 7.525992 8.303555 2.216313 8.875127 9.560179 44 H 5.679289 4.772806 7.846260 6.212285 5.372757 45 H 9.203941 9.510632 2.749730 10.582606 10.859650 46 H 7.265302 6.538554 2.669479 8.533379 7.911008 47 H 11.187111 11.116083 4.665162 12.564160 12.503622 48 H 9.677304 8.728815 4.634557 10.916245 10.068143 21 22 23 24 25 21 C 0.000000 22 C 6.764134 0.000000 23 C 4.890359 8.823428 0.000000 24 C 7.663303 2.547479 9.757839 0.000000 25 C 2.096746 7.559162 5.466772 7.775036 0.000000 26 C 8.709414 3.045642 11.063680 1.405860 8.888959 27 C 7.797903 3.783198 9.696924 1.406151 7.545223 28 C 9.723543 4.430987 12.155144 2.430381 9.679278 29 C 8.913630 4.968983 10.921233 2.429733 8.457380 30 C 9.823376 5.239075 12.098850 2.812090 9.489338 31 C 11.037382 6.647998 13.362175 4.244333 10.545844 32 H 4.898606 4.244866 4.833077 5.705043 6.003739 33 H 3.242417 3.693013 6.124466 4.460011 3.889607 34 H 2.664365 4.452290 5.116818 5.878745 4.149868 35 H 6.349021 4.889552 5.793320 4.905045 6.470904 36 H 6.094278 5.825842 4.396019 6.416386 6.520881 37 H 6.969609 4.725979 5.999803 5.438915 7.558262 38 H 3.682401 5.597988 5.122142 5.486922 3.136684 39 H 4.601766 7.256799 3.381782 7.366870 4.186179 40 H 4.857754 8.468127 2.164583 9.926152 6.177834 41 H 5.631163 9.423005 2.143540 9.807597 5.390342 42 H 1.080894 6.837353 4.945248 8.068044 3.156719 43 H 7.485993 1.080012 9.789590 2.951997 8.345706 44 H 3.140612 8.386839 6.048532 8.343504 1.080941 45 H 8.886417 2.752096 11.321017 2.166066 9.296662 46 H 7.195225 4.040754 8.788265 2.148508 6.840204 47 H 10.580203 5.094782 13.148382 3.414036 10.593881 48 H 9.227638 5.909295 11.063451 3.413277 8.538741 26 27 28 29 30 26 C 0.000000 27 C 2.419214 0.000000 28 C 1.387674 2.794512 0.000000 29 C 2.792121 1.388625 2.428747 0.000000 30 C 2.418771 2.420113 1.405810 1.404789 0.000000 31 C 3.727809 3.730651 2.459156 2.461012 1.432244 32 H 6.840479 6.138890 8.104694 7.519986 8.410336 33 H 5.545898 4.755202 6.633969 5.986452 6.830978 34 H 6.906628 6.332483 8.117071 7.633108 8.445654 35 H 6.248928 4.680480 7.186150 5.867830 7.030602 36 H 7.724690 6.359565 8.777762 7.599359 8.730949 37 H 6.613344 5.612333 7.710662 6.868015 7.829879 38 H 6.812592 5.105867 7.643772 6.165179 7.369475 39 H 8.755704 6.943936 9.625547 8.006277 9.299500 40 H 11.099627 10.168401 12.326482 11.492330 12.514948 41 H 11.189187 9.439700 12.108567 10.506881 11.805387 42 H 9.050632 8.365075 10.149485 9.541416 10.380471 43 H 2.935803 4.325562 4.275000 5.329845 5.317630 44 H 9.453137 7.960716 10.127033 8.744950 9.807882 45 H 1.084946 3.408496 2.133852 3.876963 3.395267 46 H 3.396886 1.083826 3.878246 2.152092 3.406635 47 H 2.150536 3.879188 1.084695 3.410550 2.159128 48 H 3.876881 2.150475 3.410641 1.084773 2.158038 31 32 33 34 35 31 C 0.000000 32 H 9.811777 0.000000 33 H 8.147410 3.292046 0.000000 34 H 9.805057 2.604807 1.781462 0.000000 35 H 8.273391 3.063579 4.220492 4.713152 0.000000 36 H 10.009314 2.510487 4.720565 4.544767 1.777321 37 H 9.141116 2.496765 4.860212 4.874043 1.777250 38 H 8.528327 4.043617 2.592955 3.475992 3.451073 39 H 10.439910 4.307161 4.521466 4.593361 3.561597 40 H 13.867567 4.486361 6.139717 4.646626 6.499425 41 H 12.941100 5.793572 6.596578 6.131497 5.617981 42 H 11.643275 4.839366 3.637597 2.565487 6.769056 43 H 6.656516 5.184885 4.525390 5.226077 5.949137 44 H 10.762390 6.936227 4.781725 5.201595 7.067969 45 H 4.591070 6.884735 5.760374 6.931015 6.721897 46 H 4.610226 5.555833 4.289659 5.842496 3.809458 47 H 2.677348 8.990294 7.522199 8.954614 8.210209 48 H 2.680435 8.039535 6.486888 8.164270 6.075853 36 37 38 39 40 36 H 0.000000 37 H 1.776721 0.000000 38 H 3.965510 4.808845 0.000000 39 H 3.163289 4.718320 2.407162 0.000000 40 H 5.030888 6.214148 6.051197 4.957426 0.000000 41 H 4.562769 6.333106 4.770529 2.511305 4.300421 42 H 6.340939 7.128136 4.506535 5.252932 4.440817 43 H 6.869938 5.698858 6.581182 8.310762 9.303894 44 H 7.199361 8.303276 3.660137 4.565696 6.991680 45 H 8.050172 6.836494 7.354654 9.273461 11.149323 46 H 5.508394 4.974575 4.202928 5.926183 9.409578 47 H 9.772363 8.633866 8.673560 10.683614 13.232313 48 H 7.829720 7.265565 6.246964 7.970333 11.826500 41 42 43 44 45 41 H 0.000000 42 H 6.063615 0.000000 43 H 10.461660 7.491714 0.000000 44 H 5.641679 4.172017 9.173776 0.000000 45 H 11.639442 9.104612 2.280170 9.943982 0.000000 46 H 8.420690 7.821470 4.790338 7.233088 4.300019 47 H 13.160318 10.961150 4.729641 11.046828 2.459009 48 H 10.439402 9.944219 6.350268 8.703881 4.961694 46 47 48 46 H 0.000000 47 H 4.962936 0.000000 48 H 2.486143 4.304902 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2775672 0.0638192 0.0604222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.0879955844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3102.0293438569 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.82D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= 0.005584 -0.008624 -0.001100 Rot= 1.000000 0.000072 -0.000194 -0.000475 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48294338 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000389459 0.000040835 -0.000161297 2 9 -0.000307905 0.000422200 0.000191063 3 9 0.000012779 0.000018004 -0.000000898 4 8 0.000626830 -0.002266398 0.000334208 5 7 0.001408060 0.000683184 0.002142296 6 7 0.000344068 -0.000753806 0.000036018 7 7 -0.001269237 0.001439491 0.000957393 8 7 0.000115247 0.000860360 -0.000516044 9 7 0.000134751 0.000042010 -0.000055131 10 6 -0.000048038 -0.000798777 -0.000962564 11 6 0.000744608 -0.001612058 -0.000853558 12 6 -0.000369720 0.000532362 -0.000366910 13 6 -0.000223866 0.000133735 -0.000029007 14 6 -0.000092055 -0.000189940 -0.000012393 15 6 0.000091289 -0.000330278 0.000852511 16 6 -0.000503618 -0.000102683 0.000045578 17 6 -0.000573335 0.000256851 -0.000109910 18 6 0.000011141 0.000055319 0.000524355 19 6 -0.000112600 -0.000018325 0.000021898 20 6 -0.000243117 -0.000003074 0.000097870 21 6 -0.000263439 -0.000386118 -0.001989499 22 6 0.000298230 0.000060914 0.000060300 23 6 0.000047049 0.000016593 -0.000171557 24 6 0.000178378 0.000063412 -0.000005182 25 6 -0.001227236 0.000409354 0.000303378 26 6 0.000025549 -0.000006677 -0.000125426 27 6 -0.000002861 0.000029477 -0.000040420 28 6 -0.000016378 0.000035309 -0.000050845 29 6 0.000015149 -0.000024956 0.000068546 30 6 0.000020553 -0.000006949 0.000035624 31 6 0.000023415 0.000017738 -0.000022885 32 1 0.000703892 -0.000241015 -0.000357499 33 1 -0.000496104 0.000450804 -0.000261825 34 1 -0.000031050 0.000184807 0.000427153 35 1 -0.000087393 -0.000219613 -0.000106376 36 1 0.000115870 -0.000124222 -0.000063849 37 1 -0.000098117 -0.000007121 -0.000101061 38 1 0.000813774 0.001531053 0.000029876 39 1 -0.000252555 -0.000388321 -0.000154503 40 1 -0.000140559 -0.000080229 0.000032717 41 1 -0.000066022 -0.000016172 -0.000066288 42 1 0.000340192 0.000337963 0.000268039 43 1 -0.000006293 -0.000112895 -0.000056551 44 1 -0.000028986 0.000101478 0.000113481 45 1 -0.000038199 -0.000057270 0.000008406 46 1 0.000002417 0.000010551 0.000110758 47 1 -0.000001473 0.000011184 -0.000044685 48 1 0.000037456 0.000001909 0.000024697 ------------------------------------------------------------------- Cartesian Forces: Max 0.002266398 RMS 0.000519175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004787876 RMS 0.000762313 Search for a local minimum. Step number 3 out of a maximum of 200 All quantities printed in internal 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= -1.54D-04 DEPred=-5.35D-04 R= 2.88D-01 Trust test= 2.88D-01 RLast= 2.83D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00229 0.00236 0.00242 0.00416 0.00614 Eigenvalues --- 0.00876 0.01097 0.01221 0.01307 0.01421 Eigenvalues --- 0.01575 0.01655 0.01655 0.01734 0.01783 Eigenvalues --- 0.01911 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02108 0.02111 0.02129 0.02131 0.02137 Eigenvalues --- 0.02150 0.02163 0.02170 0.02189 0.02196 Eigenvalues --- 0.02220 0.02227 0.02232 0.02244 0.02293 Eigenvalues --- 0.02430 0.02492 0.02505 0.03973 0.04693 Eigenvalues --- 0.04730 0.05447 0.05568 0.05634 0.05646 Eigenvalues --- 0.05773 0.06367 0.06919 0.09184 0.12604 Eigenvalues --- 0.15351 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16036 0.16428 Eigenvalues --- 0.17013 0.17984 0.19166 0.22000 0.22384 Eigenvalues --- 0.22790 0.22964 0.23236 0.23506 0.23696 Eigenvalues --- 0.23973 0.24287 0.24559 0.24752 0.24986 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25213 0.26319 0.27961 0.28237 0.28395 Eigenvalues --- 0.28629 0.30763 0.32180 0.34096 0.34415 Eigenvalues --- 0.34484 0.34498 0.34770 0.34915 0.35013 Eigenvalues --- 0.35385 0.35400 0.35430 0.35443 0.35537 Eigenvalues --- 0.35564 0.35609 0.35656 0.35876 0.35879 Eigenvalues --- 0.36019 0.40362 0.40643 0.41108 0.41849 Eigenvalues --- 0.42456 0.43739 0.43778 0.44676 0.44755 Eigenvalues --- 0.46100 0.46106 0.46597 0.46724 0.47061 Eigenvalues --- 0.47228 0.47550 0.47644 0.48452 0.50306 Eigenvalues --- 0.52154 0.52232 0.53857 0.55984 0.57149 Eigenvalues --- 0.60366 0.65117 1.25380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.10419795D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.72907 0.48596 -0.21504 Iteration 1 RMS(Cart)= 0.05590526 RMS(Int)= 0.00052090 Iteration 2 RMS(Cart)= 0.00103971 RMS(Int)= 0.00002388 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00002388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34263 0.00015 -0.00011 0.00039 0.00030 3.34293 R2 3.26592 0.00007 0.00003 -0.00011 -0.00009 3.26583 R3 2.57795 0.00001 -0.00010 0.00015 0.00005 2.57800 R4 2.54265 -0.00001 0.00000 -0.00001 -0.00001 2.54264 R5 2.66699 0.00019 0.00012 -0.00003 0.00009 2.66708 R6 1.84529 0.00137 0.00043 0.00022 0.00065 1.84594 R7 2.57243 0.00045 0.00024 -0.00005 0.00020 2.57263 R8 2.74255 0.00312 -0.00042 0.00349 0.00307 2.74561 R9 2.54880 0.00034 -0.00007 0.00037 0.00032 2.54911 R10 2.44921 0.00046 -0.00015 0.00052 0.00039 2.44960 R11 2.61441 0.00057 -0.00027 0.00081 0.00053 2.61494 R12 2.50932 0.00070 -0.00007 0.00045 0.00037 2.50969 R13 2.50376 0.00053 0.00003 0.00015 0.00018 2.50394 R14 2.56919 -0.00143 0.00007 -0.00105 -0.00100 2.56819 R15 2.19884 0.00015 -0.00002 0.00008 0.00006 2.19890 R16 2.95253 0.00393 -0.00269 0.00947 0.00678 2.95932 R17 2.92945 0.00360 -0.00282 0.00870 0.00588 2.93532 R18 2.90230 0.00230 -0.00171 0.00555 0.00384 2.90614 R19 2.90411 0.00055 -0.00061 0.00173 0.00111 2.90523 R20 2.84477 0.00174 -0.00125 0.00403 0.00279 2.84756 R21 2.06791 -0.00058 0.00006 -0.00060 -0.00055 2.06736 R22 2.06320 -0.00043 0.00007 -0.00047 -0.00040 2.06280 R23 2.05705 0.00031 0.00035 -0.00022 0.00014 2.05719 R24 2.63775 0.00102 -0.00076 0.00200 0.00125 2.63899 R25 2.64282 0.00085 -0.00013 0.00092 0.00079 2.64361 R26 2.06048 -0.00006 0.00004 -0.00013 -0.00008 2.06040 R27 2.06571 -0.00006 0.00005 -0.00015 -0.00010 2.06560 R28 2.06600 -0.00006 0.00000 -0.00004 -0.00004 2.06597 R29 2.62032 0.00029 -0.00010 0.00041 0.00031 2.62063 R30 2.63447 0.00024 -0.00001 0.00017 0.00016 2.63463 R31 2.04672 -0.00016 -0.00005 -0.00005 -0.00010 2.04662 R32 2.59884 -0.00026 0.00011 -0.00036 -0.00027 2.59857 R33 2.78244 0.00040 -0.00025 0.00086 0.00061 2.78305 R34 2.62754 -0.00013 0.00015 -0.00037 -0.00022 2.62733 R35 2.04547 0.00013 -0.00006 0.00025 0.00019 2.04565 R36 2.62594 -0.00034 0.00024 -0.00066 -0.00042 2.62552 R37 2.04758 0.00008 -0.00004 0.00016 0.00011 2.04770 R38 2.04259 -0.00004 0.00005 -0.00011 -0.00005 2.04254 R39 2.04093 -0.00005 0.00002 -0.00009 -0.00007 2.04086 R40 2.65669 -0.00001 -0.00000 0.00000 -0.00000 2.65669 R41 2.65724 -0.00003 0.00002 -0.00007 -0.00005 2.65719 R42 2.04268 -0.00001 0.00001 -0.00002 -0.00001 2.04267 R43 2.62232 0.00011 -0.00004 0.00014 0.00010 2.62242 R44 2.05025 0.00003 -0.00001 0.00005 0.00004 2.05029 R45 2.62412 0.00012 -0.00005 0.00017 0.00011 2.62424 R46 2.04813 -0.00006 0.00003 -0.00012 -0.00009 2.04805 R47 2.65660 -0.00006 0.00002 -0.00008 -0.00006 2.65654 R48 2.04978 -0.00003 0.00002 -0.00005 -0.00003 2.04974 R49 2.65467 -0.00001 0.00001 -0.00003 -0.00002 2.65465 R50 2.04992 -0.00002 0.00001 -0.00004 -0.00003 2.04990 R51 2.70655 0.00019 -0.00009 0.00032 0.00023 2.70678 A1 1.55119 0.00058 -0.00055 0.00150 0.00100 1.55219 A2 1.87250 0.00091 0.00233 -0.00168 0.00065 1.87315 A3 2.09175 0.00329 0.00080 0.00294 0.00366 2.09541 A4 1.91121 -0.00214 0.00012 -0.00288 -0.00280 1.90841 A5 2.27697 -0.00116 -0.00085 0.00002 -0.00091 2.27605 A6 1.96302 0.00044 -0.00051 0.00136 0.00092 1.96394 A7 1.78709 0.00125 0.00009 0.00156 0.00167 1.78877 A8 1.79259 -0.00042 0.00040 -0.00144 -0.00104 1.79155 A9 1.87703 -0.00171 -0.00040 -0.00313 -0.00353 1.87350 A10 1.90506 0.00022 0.00253 -0.00326 -0.00073 1.90433 A11 1.93283 0.00123 0.00409 -0.00450 -0.00042 1.93241 A12 1.91476 0.00205 -0.00191 0.00690 0.00499 1.91975 A13 1.91036 -0.00003 0.00038 -0.00093 -0.00056 1.90980 A14 1.92321 -0.00172 -0.00461 0.00484 0.00023 1.92345 A15 1.93916 -0.00067 -0.00120 0.00179 0.00057 1.93972 A16 1.94177 0.00192 -0.00257 0.01008 0.00752 1.94928 A17 1.85642 -0.00019 0.00134 -0.00253 -0.00116 1.85525 A18 1.92691 -0.00071 -0.00020 -0.00061 -0.00089 1.92602 A19 1.91249 0.00018 0.00149 -0.00463 -0.00318 1.90931 A20 1.88487 -0.00052 0.00144 -0.00460 -0.00318 1.88169 A21 1.92487 0.00479 -0.00358 0.01361 0.01003 1.93490 A22 1.90315 -0.00110 0.00435 -0.00653 -0.00219 1.90096 A23 1.88460 -0.00229 -0.00244 -0.00180 -0.00429 1.88032 A24 1.89679 -0.00092 0.00187 -0.00230 -0.00041 1.89639 A25 1.94156 -0.00113 -0.00144 -0.00013 -0.00157 1.93999 A26 1.91257 0.00065 0.00141 -0.00305 -0.00168 1.91090 A27 2.14193 0.00021 -0.00264 0.00459 0.00195 2.14388 A28 2.10792 0.00077 0.00184 -0.00204 -0.00021 2.10771 A29 2.03333 -0.00098 0.00080 -0.00254 -0.00173 2.03159 A30 1.91292 0.00033 -0.00038 0.00154 0.00116 1.91408 A31 1.92738 0.00015 -0.00023 0.00078 0.00055 1.92793 A32 1.92230 0.00005 -0.00023 0.00033 0.00010 1.92240 A33 1.90196 -0.00021 0.00010 -0.00050 -0.00040 1.90155 A34 1.90164 -0.00016 0.00032 -0.00084 -0.00052 1.90113 A35 1.89727 -0.00017 0.00044 -0.00137 -0.00093 1.89635 A36 1.98411 -0.00078 0.00074 -0.00208 -0.00143 1.98269 A37 2.11328 0.00026 -0.00010 0.00063 0.00033 2.11362 A38 2.18524 0.00053 -0.00057 0.00222 0.00146 2.18671 A39 2.07990 0.00016 -0.00112 0.00194 0.00082 2.08072 A40 2.04333 -0.00049 0.00124 -0.00267 -0.00143 2.04189 A41 2.15996 0.00033 -0.00012 0.00072 0.00061 2.16057 A42 2.12887 0.00039 -0.00062 0.00166 0.00104 2.12991 A43 2.05401 0.00008 0.00042 -0.00045 -0.00003 2.05398 A44 2.10030 -0.00048 0.00019 -0.00121 -0.00101 2.09929 A45 1.99745 -0.00004 0.00003 -0.00008 -0.00006 1.99740 A46 2.07121 0.00009 -0.00009 0.00031 0.00021 2.07142 A47 2.21444 -0.00005 0.00006 -0.00019 -0.00013 2.21431 A48 2.04661 0.00011 -0.00024 0.00053 0.00029 2.04690 A49 2.11298 0.00003 -0.00000 0.00009 0.00009 2.11307 A50 2.12359 -0.00014 0.00024 -0.00062 -0.00038 2.12322 A51 2.07002 0.00016 0.00004 0.00004 0.00008 2.07010 A52 2.12485 -0.00004 -0.00004 0.00002 -0.00002 2.12483 A53 2.08831 -0.00013 -0.00000 -0.00006 -0.00006 2.08825 A54 1.92736 0.00151 -0.00031 0.00263 0.00234 1.92969 A55 2.14065 -0.00072 0.00015 -0.00102 -0.00089 2.13976 A56 2.21505 -0.00079 0.00019 -0.00155 -0.00138 2.21367 A57 1.92899 -0.00019 0.00028 -0.00073 -0.00046 1.92853 A58 2.10925 0.00009 -0.00010 0.00015 0.00006 2.10931 A59 2.24494 0.00010 -0.00021 0.00060 0.00040 2.24534 A60 2.06968 0.00002 -0.00008 0.00023 0.00015 2.06984 A61 2.08593 0.00000 -0.00006 0.00018 0.00012 2.08605 A62 2.12757 -0.00002 0.00014 -0.00042 -0.00027 2.12729 A63 2.12820 0.00009 -0.00008 0.00025 0.00016 2.12836 A64 2.08321 0.00005 -0.00006 0.00021 0.00015 2.08336 A65 2.07177 -0.00014 0.00014 -0.00046 -0.00031 2.07146 A66 2.00648 -0.00021 -0.00030 0.00013 -0.00018 2.00630 A67 2.12219 0.00023 0.00003 0.00037 0.00039 2.12258 A68 2.15452 -0.00002 0.00028 -0.00050 -0.00022 2.15430 A69 2.11039 0.00008 -0.00008 0.00026 0.00018 2.11057 A70 2.09933 -0.00009 0.00009 -0.00030 -0.00022 2.09911 A71 2.07344 0.00001 -0.00001 0.00005 0.00004 2.07347 A72 2.10788 0.00005 -0.00007 0.00020 0.00013 2.10802 A73 2.07186 -0.00011 0.00012 -0.00043 -0.00030 2.07155 A74 2.10344 0.00006 -0.00006 0.00023 0.00017 2.10361 A75 2.09372 0.00006 -0.00006 0.00019 0.00013 2.09385 A76 2.10108 0.00001 -0.00002 0.00006 0.00004 2.10112 A77 2.08838 -0.00007 0.00008 -0.00025 -0.00017 2.08821 A78 2.09573 0.00008 -0.00007 0.00024 0.00017 2.09590 A79 2.09946 -0.00000 -0.00002 0.00006 0.00004 2.09949 A80 2.08800 -0.00008 0.00009 -0.00030 -0.00021 2.08779 A81 2.08687 -0.00013 0.00012 -0.00043 -0.00030 2.08657 A82 2.09622 0.00006 -0.00006 0.00021 0.00015 2.09637 A83 2.10009 0.00007 -0.00006 0.00022 0.00016 2.10025 A84 3.14048 -0.00002 -0.00012 -0.00011 -0.00023 3.14025 A85 3.14100 0.00001 0.00005 0.00007 0.00012 3.14111 D1 0.00293 0.00004 -0.00565 0.01006 0.00438 0.00731 D2 -3.10507 -0.00037 0.00380 -0.01406 -0.01017 -3.11524 D3 -0.00443 0.00003 0.00412 -0.00622 -0.00208 -0.00651 D4 3.13269 0.00005 0.00127 -0.00142 -0.00016 3.13253 D5 -2.81716 -0.00010 0.01207 -0.00975 0.00232 -2.81485 D6 -0.74091 0.00149 0.01094 -0.00510 0.00585 -0.73506 D7 1.37937 0.00027 0.00950 -0.00409 0.00540 1.38477 D8 3.06937 -0.00022 -0.00038 -0.00112 -0.00151 3.06785 D9 0.00563 -0.00004 0.00126 -0.00205 -0.00077 0.00486 D10 -1.01524 -0.00037 0.00444 -0.01310 -0.00867 -1.02390 D11 1.06626 0.00070 0.00732 -0.01174 -0.00446 1.06180 D12 -3.14002 -0.00045 0.00997 -0.02010 -0.01012 3.13304 D13 2.02985 -0.00058 0.00243 -0.01205 -0.00961 2.02025 D14 -2.17184 0.00050 0.00531 -0.01070 -0.00540 -2.17723 D15 -0.09493 -0.00065 0.00796 -0.01906 -0.01106 -0.10599 D16 -0.00917 -0.00007 -0.00163 0.00106 -0.00057 -0.00975 D17 3.11628 0.00035 -0.00121 0.00538 0.00417 3.12044 D18 -3.06199 -0.00012 0.00015 -0.00014 0.00002 -3.06198 D19 0.06346 0.00030 0.00057 0.00417 0.00475 0.06821 D20 -0.00055 -0.00009 0.00552 -0.01093 -0.00539 -0.00594 D21 3.10584 0.00033 -0.00451 0.01432 0.00985 3.11568 D22 -0.00305 0.00012 -0.00226 0.00604 0.00379 0.00074 D23 -3.13171 0.00003 -0.00163 0.00336 0.00172 -3.12998 D24 -0.00045 0.00014 -0.00054 0.00244 0.00189 0.00145 D25 3.13948 -0.00010 0.00019 -0.00167 -0.00148 3.13801 D26 0.00822 0.00015 0.00120 0.00041 0.00162 0.00984 D27 -3.11637 -0.00029 0.00075 -0.00414 -0.00338 -3.11975 D28 -0.00483 -0.00018 -0.00040 -0.00184 -0.00224 -0.00706 D29 3.13846 0.00007 -0.00114 0.00235 0.00120 3.13966 D30 -0.88444 -0.00017 0.00020 -0.00883 -0.00866 -0.89310 D31 1.27006 -0.00019 -0.00290 -0.00107 -0.00395 1.26611 D32 -2.96467 0.00010 -0.00174 -0.00270 -0.00444 -2.96911 D33 -2.95446 -0.00057 -0.00155 -0.00693 -0.00850 -2.96296 D34 -0.79996 -0.00059 -0.00464 0.00083 -0.00379 -0.80375 D35 1.24850 -0.00030 -0.00348 -0.00080 -0.00428 1.24422 D36 1.21648 0.00029 0.00509 -0.01665 -0.01158 1.20490 D37 -2.91221 0.00026 0.00200 -0.00889 -0.00687 -2.91908 D38 -0.86375 0.00055 0.00316 -0.01052 -0.00736 -0.87111 D39 1.19450 0.00148 0.04718 -0.00418 0.04299 1.23749 D40 -0.89085 0.00053 0.04281 -0.00291 0.03990 -0.85095 D41 -2.99800 0.00103 0.04075 0.00246 0.04322 -2.95478 D42 -3.03607 0.00072 0.04707 -0.00588 0.04118 -2.99489 D43 1.16176 -0.00023 0.04271 -0.00462 0.03809 1.19985 D44 -0.94538 0.00028 0.04064 0.00075 0.04141 -0.90398 D45 -0.93160 0.00090 0.04340 0.00044 0.04384 -0.88776 D46 -3.01695 -0.00005 0.03904 0.00170 0.04074 -2.97621 D47 1.15909 0.00046 0.03698 0.00707 0.04406 1.20315 D48 -3.08516 0.00007 0.02252 0.01061 0.03312 -3.05204 D49 0.05287 -0.00003 0.01837 0.01476 0.03312 0.08600 D50 1.13150 0.00145 0.02030 0.01777 0.03806 1.16956 D51 -2.01365 0.00134 0.01615 0.02192 0.03806 -1.97558 D52 -0.97561 0.00002 0.02531 0.00677 0.03209 -0.94353 D53 2.16242 -0.00009 0.02116 0.01092 0.03209 2.19452 D54 1.10995 0.00068 -0.00221 0.00802 0.00580 1.11575 D55 -0.98557 0.00063 -0.00193 0.00716 0.00521 -0.98036 D56 -3.08128 0.00072 -0.00219 0.00816 0.00595 -3.07533 D57 -1.05303 -0.00080 0.00211 -0.00577 -0.00364 -1.05667 D58 3.13464 -0.00085 0.00238 -0.00662 -0.00422 3.13041 D59 1.03893 -0.00077 0.00212 -0.00563 -0.00349 1.03544 D60 -3.12691 0.00015 -0.00037 0.00313 0.00275 -3.12416 D61 1.06076 0.00011 -0.00010 0.00227 0.00217 1.06293 D62 -1.03495 0.00019 -0.00036 0.00327 0.00290 -1.03204 D63 1.91302 0.00030 -0.00224 0.00279 0.00055 1.91358 D64 -1.19091 -0.00014 0.00846 -0.02415 -0.01573 -1.20664 D65 -2.20869 0.00029 -0.00581 0.01181 0.00600 -2.20269 D66 0.97056 -0.00015 0.00489 -0.01514 -0.01028 0.96028 D67 -0.11807 -0.00023 -0.00333 0.00298 -0.00031 -0.11839 D68 3.06117 -0.00066 0.00737 -0.02397 -0.01659 3.04458 D69 -0.00759 0.00025 -0.00107 0.00453 0.00346 -0.00413 D70 3.13272 -0.00003 -0.00208 0.00250 0.00042 3.13315 D71 3.13741 0.00035 0.00291 0.00054 0.00345 3.14087 D72 -0.00546 0.00007 0.00190 -0.00149 0.00041 -0.00504 D73 -3.13454 0.00001 0.00204 -0.00266 -0.00062 -3.13516 D74 0.00952 0.00023 0.00317 -0.00136 0.00182 0.01134 D75 0.00371 -0.00009 -0.00186 0.00125 -0.00061 0.00311 D76 -3.13542 0.00013 -0.00072 0.00256 0.00184 -3.13358 D77 -3.14008 -0.00028 -0.00174 -0.00122 -0.00295 3.14016 D78 0.00282 -0.00024 -0.00134 -0.00117 -0.00252 0.00030 D79 0.00277 -0.00001 -0.00075 0.00077 0.00002 0.00279 D80 -3.13752 0.00003 -0.00035 0.00081 0.00046 -3.13706 D81 0.00051 0.00004 0.00071 -0.00035 0.00036 0.00087 D82 3.13977 0.00009 0.00072 0.00021 0.00094 3.14071 D83 3.13958 -0.00018 -0.00045 -0.00169 -0.00214 3.13744 D84 -0.00434 -0.00013 -0.00044 -0.00113 -0.00157 -0.00591 D85 0.00521 -0.00009 -0.00208 0.00170 -0.00039 0.00482 D86 -3.13147 -0.00011 0.00107 -0.00357 -0.00250 -3.13397 D87 3.13261 0.00000 -0.00276 0.00465 0.00188 3.13449 D88 -0.00406 -0.00002 0.00038 -0.00062 -0.00023 -0.00430 D89 -3.04168 0.00016 -0.00086 0.00529 0.00443 -3.03725 D90 0.10358 0.00016 -0.00084 0.00520 0.00436 0.10794 D91 0.11463 0.00007 -0.00014 0.00223 0.00208 0.11671 D92 -3.02329 0.00007 -0.00013 0.00214 0.00201 -3.02128 D93 3.14151 0.00000 0.00023 -0.00031 -0.00008 3.14143 D94 0.00186 -0.00003 -0.00053 0.00024 -0.00029 0.00157 D95 -0.00139 -0.00004 -0.00017 -0.00035 -0.00052 -0.00191 D96 -3.14104 -0.00008 -0.00093 0.00020 -0.00073 3.14142 D97 3.14012 -0.00001 -0.00022 0.00012 -0.00010 3.14001 D98 -0.00343 0.00002 0.00054 -0.00044 0.00010 -0.00333 D99 0.00080 -0.00006 -0.00023 -0.00043 -0.00066 0.00014 D100 3.14044 -0.00002 0.00053 -0.00099 -0.00046 3.13998 D101 -3.13367 0.00000 -0.00007 0.00014 0.00007 -3.13360 D102 0.01657 0.00002 -0.00010 0.00041 0.00031 0.01688 D103 0.00428 0.00001 -0.00009 0.00023 0.00014 0.00442 D104 -3.12867 0.00002 -0.00012 0.00050 0.00038 -3.12829 D105 3.13424 -0.00000 0.00009 -0.00015 -0.00006 3.13418 D106 -0.00415 0.00002 0.00004 0.00022 0.00026 -0.00389 D107 -0.00380 -0.00000 0.00011 -0.00023 -0.00013 -0.00393 D108 3.14099 0.00002 0.00005 0.00014 0.00019 3.14118 D109 -0.00190 -0.00000 0.00002 -0.00010 -0.00008 -0.00197 D110 -3.13983 0.00000 -0.00000 0.00006 0.00006 -3.13977 D111 3.13118 -0.00002 0.00006 -0.00037 -0.00031 3.13087 D112 -0.00675 -0.00001 0.00004 -0.00021 -0.00018 -0.00693 D113 0.00095 0.00000 -0.00006 0.00011 0.00005 0.00100 D114 -3.13948 0.00001 -0.00002 0.00013 0.00010 -3.13938 D115 3.13929 -0.00002 -0.00001 -0.00026 -0.00027 3.13901 D116 -0.00115 -0.00002 0.00003 -0.00025 -0.00022 -0.00137 D117 -0.00103 0.00000 0.00002 -0.00003 -0.00000 -0.00103 D118 -3.14128 0.00000 -0.00001 0.00007 0.00006 -3.14123 D119 3.13693 -0.00001 0.00005 -0.00018 -0.00014 3.13679 D120 -0.00333 -0.00001 0.00001 -0.00009 -0.00008 -0.00340 D121 0.00150 0.00000 -0.00000 0.00002 0.00002 0.00151 D122 -3.14144 -0.00000 0.00003 -0.00008 -0.00005 -3.14148 D123 -3.14125 -0.00000 -0.00004 0.00001 -0.00004 -3.14128 D124 -0.00099 -0.00001 -0.00001 -0.00009 -0.00010 -0.00109 Item Value Threshold Converged? Maximum Force 0.004788 0.000002 NO RMS Force 0.000762 0.000001 NO Maximum Displacement 0.365042 0.000006 NO RMS Displacement 0.055904 0.000004 NO Predicted change in Energy=-3.107421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726903 -1.766088 2.599582 2 9 0 -3.551824 -0.972398 1.771638 3 9 0 -7.021745 -0.903536 -1.394237 4 8 0 -0.804845 0.203038 -1.289733 5 7 0 -2.072825 1.989978 0.722962 6 7 0 1.539397 -1.095497 0.246728 7 7 0 -1.800699 2.710989 -0.399283 8 7 0 -3.548190 3.619151 0.721015 9 7 0 8.593770 1.068177 -1.674463 10 6 0 -1.511033 -0.255284 -0.156961 11 6 0 -0.893052 -1.634936 0.251722 12 6 0 -1.337284 0.767759 0.998875 13 6 0 -3.002496 -0.439580 -0.483457 14 6 0 -0.820501 -2.588336 -0.952147 15 6 0 0.469526 -1.472214 0.874251 16 6 0 -3.951873 -0.783861 0.481091 17 6 0 -3.476857 -0.261454 -1.787407 18 6 0 2.639062 -1.003618 1.081657 19 6 0 -5.302400 -0.945595 0.210763 20 6 0 -4.824199 -0.414328 -2.111537 21 6 0 -3.119531 2.545104 1.367832 22 6 0 2.385483 -1.326107 2.394137 23 6 0 -5.716932 -0.753134 -1.102292 24 6 0 3.925975 -0.571468 0.510668 25 6 0 -2.714671 3.673328 -0.351021 26 6 0 5.112240 -0.572175 1.265131 27 6 0 3.976884 -0.140035 -0.826665 28 6 0 6.311802 -0.151583 0.708409 29 6 0 5.172918 0.282013 -1.392196 30 6 0 6.352042 0.280848 -0.628602 31 6 0 7.588591 0.715193 -1.206494 32 1 0 -1.559139 -2.057183 1.009927 33 1 0 -0.276810 1.007341 1.096639 34 1 0 -1.706563 0.363771 1.939891 35 1 0 -0.143725 -2.180166 -1.703250 36 1 0 -1.810132 -2.716560 -1.398229 37 1 0 -0.450182 -3.567044 -0.635577 38 1 0 -0.967294 1.163327 -1.364871 39 1 0 -2.756938 -0.001491 -2.553620 40 1 0 -6.001298 -1.209363 0.994217 41 1 0 -5.186651 -0.274418 -3.123086 42 1 0 -3.528353 2.131117 2.278739 43 1 0 3.066595 -1.326728 3.232251 44 1 0 -2.773769 4.437409 -1.113324 45 1 0 5.104792 -0.911572 2.295619 46 1 0 3.062514 -0.139821 -1.408480 47 1 0 7.222189 -0.157348 1.298056 48 1 0 5.202725 0.615192 -2.424090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429779 0.000000 3 F 8.759916 4.697643 0.000000 4 O 4.620658 4.277796 6.315479 0.000000 5 N 5.046604 3.473159 6.111200 2.975210 0.000000 6 N 2.577937 5.316111 8.719104 3.089074 4.774422 7 N 5.951989 4.620247 6.427600 2.841557 1.361376 8 N 7.127849 4.710217 6.082316 4.820672 2.197933 9 N 9.390853 12.788863 15.741998 9.446186 10.971491 10 C 3.858680 2.898030 5.684983 1.411358 2.476101 11 C 2.855503 3.133396 6.387880 2.400420 3.841085 12 C 3.639164 2.920530 6.390094 2.416636 1.452916 13 C 5.017287 2.381409 4.147184 2.427491 2.867488 14 C 3.960470 4.182150 6.441228 2.811757 5.033414 15 C 1.769003 4.150467 7.847839 3.018827 4.298047 16 C 5.229123 1.364220 3.599346 3.743471 3.359093 17 C 6.259488 3.630132 3.623960 2.757369 3.652698 18 C 2.557696 6.229295 9.973528 4.352011 5.593939 19 C 6.536984 2.345542 2.352433 4.878407 4.394325 20 C 7.405176 4.124249 2.362849 4.148700 4.624406 21 C 5.907507 3.566898 5.894863 4.231513 1.348932 22 C 1.728201 5.980320 10.150186 5.107580 5.802220 23 C 7.500197 3.604891 1.345507 5.007794 4.912813 24 C 4.003091 7.593963 11.117172 5.120738 6.526230 25 C 7.080800 5.175836 6.370783 4.070815 2.097397 26 C 4.736809 8.688080 12.426408 6.491546 7.647466 27 C 4.994556 8.007837 11.039697 4.816333 6.598278 28 C 6.113448 9.954663 13.519246 7.400336 8.653811 29 C 6.316333 9.365069 12.252157 5.979162 7.738981 30 C 6.800978 10.267344 13.447942 7.187780 8.702082 31 C 8.229564 11.654445 14.700934 8.409458 9.934326 32 H 2.799594 2.393272 6.078731 3.311495 4.089710 33 H 3.310315 3.885963 7.439762 2.573032 2.081076 34 H 3.300492 2.284436 6.401065 3.356993 2.063883 35 H 4.409514 5.014847 7.002317 2.507536 5.195963 36 H 4.829331 4.015426 5.517969 3.089730 5.169135 37 H 3.885257 4.706065 7.131289 3.842814 5.946351 38 H 5.212357 4.591166 6.397590 0.976827 2.502918 39 H 6.465790 4.503594 4.510702 2.334505 3.894862 40 H 6.939440 2.580787 2.615253 5.849311 5.073683 41 H 8.363261 5.207510 2.598515 4.773822 5.442012 42 H 5.779130 3.144759 5.907931 4.885589 2.135163 43 H 2.463222 6.786929 11.106668 6.146264 6.611407 44 H 8.032668 6.180161 6.830074 4.673081 3.138979 45 H 4.470851 8.672674 12.675489 7.001494 7.900027 46 H 4.915728 7.386190 10.113147 3.884342 5.954057 47 H 6.816946 10.815172 14.515333 8.441552 9.557146 48 H 7.137279 9.837007 12.361424 6.127604 8.045346 6 7 8 9 10 6 N 0.000000 7 N 5.105184 0.000000 8 N 6.952438 2.265734 0.000000 9 N 7.624738 10.600467 12.636177 0.000000 10 C 3.189678 2.990218 4.464538 10.303465 0.000000 11 C 2.491552 4.487170 5.905542 10.050711 1.566002 12 C 3.508952 2.438389 3.618804 10.288966 1.553307 13 C 4.646740 3.373053 4.268704 11.754370 1.537865 14 C 3.038913 5.417498 6.983742 10.125232 2.559743 15 C 1.296273 4.926966 6.487490 8.885543 2.543016 16 C 5.505098 4.197211 4.427983 12.863500 2.577636 17 C 5.476873 3.683994 4.621295 12.144164 2.553988 18 C 1.383766 5.975196 7.731891 6.880922 4.395163 19 C 6.843534 5.099478 4.916759 14.167318 3.871204 20 C 6.820613 4.673432 5.091218 13.506692 3.850030 21 C 6.018012 2.211229 1.325027 12.191731 3.571335 22 C 2.319570 6.451780 7.903379 7.799290 4.778870 23 C 7.388598 5.275533 5.210063 14.437477 4.339481 24 C 2.457646 6.663132 8.571387 5.408470 5.486962 25 C 6.418418 1.328071 1.359026 11.679861 4.113442 26 C 3.751828 7.831868 9.636718 4.842832 6.781630 27 C 2.829562 6.456892 8.552984 4.847079 5.529830 28 C 4.886713 8.673751 10.556421 3.517567 7.871236 29 C 4.217355 7.450982 9.573917 3.521357 6.818335 30 C 5.081543 8.510309 10.534720 2.595969 7.895431 31 C 6.479444 9.632941 11.669454 1.163606 9.211216 32 H 3.332903 4.977920 6.021674 10.956979 2.147273 33 H 2.905664 2.731746 4.202924 9.293541 2.165419 34 H 3.941132 3.315121 3.933796 10.938766 2.195051 35 H 2.794964 5.326283 7.148393 9.321822 2.822359 36 H 4.068548 5.518720 6.903135 11.074373 2.772740 37 H 3.293240 6.425996 7.942254 10.215558 3.510303 38 H 3.739390 2.005538 4.128319 9.566548 1.940916 39 H 5.243787 3.593481 4.945539 11.434845 2.713055 40 H 7.578509 5.912363 5.422815 15.010831 4.732649 41 H 7.567665 5.272232 5.711528 13.921246 4.723181 42 H 6.342097 3.239266 2.154331 12.794667 3.961960 43 H 3.361420 7.292581 8.632694 7.769239 5.795638 44 H 7.146062 2.106478 2.152691 11.869606 4.952828 45 H 4.116288 8.250531 9.893479 5.643928 7.086255 46 H 2.443955 5.726817 7.897216 5.667874 4.743096 47 H 5.854873 9.618775 11.427860 3.495571 8.854142 48 H 4.845585 7.585523 9.772102 3.502331 7.139477 11 12 13 14 15 11 C 0.000000 12 C 2.555098 0.000000 13 C 2.533599 2.535331 0.000000 14 C 1.537379 3.916238 3.098052 0.000000 15 C 1.506864 2.880551 3.868416 2.499125 0.000000 16 C 3.183289 3.084104 1.396496 3.887903 4.491902 17 C 3.566588 3.660658 1.398940 3.628811 4.911650 18 C 3.682822 4.353844 5.881743 4.314657 2.229234 19 C 4.463096 4.390768 2.455107 4.913082 5.833753 20 C 4.746451 4.819809 2.443334 4.701073 6.169083 21 C 4.865763 2.543912 3.514158 6.084410 5.409603 22 C 3.928626 4.493332 6.172260 4.803037 2.449957 23 C 5.087313 5.090121 2.801684 5.231209 6.534223 24 C 4.941765 5.452869 7.000671 5.360655 3.590345 25 C 5.644402 3.487369 4.125094 6.569450 6.173897 26 C 6.182231 6.592623 8.302053 6.646701 4.745276 27 C 5.207103 5.691843 6.994231 5.387470 4.119390 28 C 7.370130 7.709609 9.394659 7.717833 5.991974 29 C 6.570628 6.952403 8.257354 6.659852 5.507812 30 C 7.545633 7.874738 9.383361 7.731900 6.319477 31 C 8.921198 9.194437 10.678362 9.038298 7.732744 32 H 1.094002 2.833661 2.632511 2.162740 2.115675 33 H 2.841701 1.091588 3.466936 4.173969 2.598974 34 H 2.739807 1.088616 2.863116 4.226573 3.040032 35 H 2.163488 4.173287 3.562318 1.090314 2.742405 36 H 2.175611 4.255605 2.728219 1.093069 3.451001 37 H 2.171744 4.716874 4.039614 1.093262 2.741123 38 H 3.232517 2.425008 2.736466 3.777150 3.744890 39 H 3.743282 3.902228 2.130210 3.606421 4.931876 40 H 5.179439 5.065773 3.430583 5.703556 6.477272 41 H 5.628085 5.735357 3.430081 5.397264 7.028923 42 H 5.023621 2.880552 3.809820 6.328058 5.562339 43 H 4.965616 5.363674 7.171289 5.848961 3.510853 44 H 6.501833 4.471153 4.922811 7.293993 7.028020 45 H 6.377688 6.782481 8.583366 6.961941 4.880604 46 H 4.542922 5.096791 6.142464 4.613163 3.702663 47 H 8.314759 8.614518 10.382564 8.698160 6.892528 48 H 7.027200 7.383203 8.497308 6.979145 6.135103 16 17 18 19 20 16 C 0.000000 17 C 2.375844 0.000000 18 C 6.621888 6.796087 0.000000 19 C 1.386780 2.791655 7.989283 0.000000 20 C 2.760295 1.394188 8.139042 2.429814 0.000000 21 C 3.544165 4.237922 6.770282 4.276529 4.875463 22 C 6.641977 7.279136 1.375102 8.000966 8.550553 23 C 2.371387 2.393547 8.640313 1.390321 1.389366 24 C 7.880767 7.757524 1.472728 9.240824 9.135983 25 C 4.699959 4.257540 7.251817 5.324133 4.925288 26 C 9.100422 9.120697 2.517224 10.474534 10.495695 27 C 8.061634 7.516384 2.485405 9.371782 8.898606 28 C 10.285644 10.102426 3.788706 11.651943 11.490502 29 C 9.375879 8.675838 3.767389 10.668120 10.047123 30 C 10.418047 9.911820 4.284981 11.748818 11.295606 31 C 11.759142 11.123643 5.717323 13.074574 12.496890 32 H 2.761556 3.837625 4.328977 3.985761 4.806571 33 H 4.134416 4.490864 3.542102 5.463999 5.743891 34 H 2.913173 4.173439 4.635814 4.199330 5.170992 35 H 4.606844 3.846857 4.108999 5.639108 5.019135 36 H 3.442997 2.992821 5.373949 4.233333 3.859233 37 H 4.610304 4.627570 4.366173 5.579633 5.590179 38 H 4.013332 2.916581 4.866924 5.071816 4.233464 39 H 3.354019 1.083027 6.583032 3.874600 2.153936 40 H 2.155108 3.874115 8.643252 1.082512 3.415165 41 H 3.843735 2.169701 8.913662 3.402708 1.083595 42 H 3.450797 4.718113 7.021152 4.109735 5.237655 43 H 7.557941 8.315560 2.216357 8.905881 9.573566 44 H 5.584958 4.798754 7.982572 6.092940 5.360974 45 H 9.237533 9.525674 2.749910 10.614021 10.874518 46 H 7.292935 6.551470 2.669501 8.558213 7.922745 47 H 11.221392 11.135552 4.665625 12.596384 12.522253 48 H 9.705879 8.746943 4.634994 10.942402 10.084483 21 22 23 24 25 21 C 0.000000 22 C 6.807699 0.000000 23 C 4.870972 8.843215 0.000000 24 C 7.751575 2.547558 9.778563 0.000000 25 C 2.095533 7.651262 5.401069 7.928366 0.000000 26 C 8.802842 3.046025 11.086406 1.405859 9.049684 27 C 7.898411 3.783238 9.717095 1.406124 7.716533 28 C 9.831429 4.431384 12.179119 2.430550 9.860504 29 C 9.027960 4.969121 10.942779 2.429854 8.648649 30 C 9.940991 5.239546 12.122443 2.812504 9.684589 31 C 11.164211 6.648592 13.386702 4.244867 10.753586 32 H 4.872777 4.243884 4.842443 5.704655 6.002182 33 H 3.243351 3.770449 6.126132 4.527626 3.891834 34 H 2.661192 4.450491 5.156104 5.885816 4.149425 35 H 6.373001 4.890285 5.784307 4.904263 6.534653 36 H 6.086931 5.823966 4.382432 6.414689 6.538005 37 H 6.964009 4.716138 5.989539 5.425689 7.591566 38 H 3.742873 5.618589 5.128433 5.520076 3.222006 39 H 4.689819 7.258058 3.381255 7.374013 4.284568 40 H 4.747651 8.503617 2.164338 9.959492 6.037571 41 H 5.691312 9.427779 2.143356 9.814905 5.420308 42 H 1.080866 6.851217 4.953801 8.123857 3.155334 43 H 7.532283 1.079976 9.811606 2.952281 8.441767 44 H 3.139508 8.493426 5.966914 8.521313 1.080934 45 H 8.969331 2.752488 11.343748 2.165948 9.442988 46 H 7.289336 4.040487 8.806167 2.148258 7.002442 47 H 10.689214 5.095205 13.173363 3.414162 10.776582 48 H 9.346827 5.909383 11.084149 3.413364 8.736989 26 27 28 29 30 26 C 0.000000 27 C 2.418964 0.000000 28 C 1.387727 2.794356 0.000000 29 C 2.791900 1.388685 2.428498 0.000000 30 C 2.418880 2.420278 1.405779 1.404781 0.000000 31 C 3.728077 3.730966 2.459338 2.461220 1.432364 32 H 6.839421 6.139714 8.103946 7.520813 8.410586 33 H 5.618284 4.807232 6.701017 6.034893 6.888101 34 H 6.915733 6.341074 8.128733 7.644393 8.458436 35 H 6.246765 4.680807 7.183666 5.867348 7.028971 36 H 7.720823 6.360403 8.773987 7.599637 8.729139 37 H 6.597155 5.601769 7.693899 6.856162 7.815150 38 H 6.847599 5.141334 7.681973 6.203198 7.409018 39 H 8.765415 6.953124 9.638745 8.019470 9.314447 40 H 11.135086 10.199176 12.361756 11.523119 12.548278 41 H 11.198762 9.447856 12.120638 10.517903 11.818300 42 H 9.110161 8.433875 10.222783 9.623257 10.464145 43 H 2.936592 4.325698 4.275759 5.330118 5.318332 44 H 9.640649 8.161279 10.340462 8.971896 10.039541 45 H 1.084966 3.408241 2.133938 3.876760 3.395374 46 H 3.396542 1.083781 3.878044 2.152212 3.406782 47 H 2.150594 3.879014 1.084677 3.410280 2.158978 48 H 3.876645 2.150539 3.410358 1.084759 2.157891 31 32 33 34 35 31 C 0.000000 32 H 9.812215 0.000000 33 H 8.200872 3.323130 0.000000 34 H 9.819528 2.597611 1.780295 0.000000 35 H 8.271552 3.062655 4.244677 4.710260 0.000000 36 H 10.007482 2.509381 4.737392 4.543370 1.776984 37 H 9.126081 2.493422 4.894448 4.864446 1.776871 38 H 8.569077 4.044951 2.561275 3.479549 3.460016 39 H 10.457455 4.284794 4.526938 4.629076 3.506942 40 H 13.900796 4.522369 6.139547 4.670525 6.521499 41 H 12.956059 5.780907 6.599661 6.176734 5.574847 42 H 11.736189 4.798910 3.637687 2.560713 6.774887 43 H 6.657353 5.183599 4.602942 5.225994 5.949258 44 H 11.010998 6.939975 4.783734 5.201498 7.145449 45 H 4.591341 6.882835 5.837930 6.938847 6.719168 46 H 4.610555 5.557396 4.329282 5.848870 3.811806 47 H 2.677377 8.989112 7.591578 8.966947 8.207090 48 H 2.680466 8.040950 6.524922 8.175928 6.076031 36 37 38 39 40 36 H 0.000000 37 H 1.776070 0.000000 38 H 3.970518 4.814113 0.000000 39 H 3.098867 4.659741 2.443921 0.000000 40 H 5.055819 6.247382 6.044514 4.957013 0.000000 41 H 4.509997 6.281976 4.791806 2.510436 4.299995 42 H 6.322369 7.101930 4.557580 5.338051 4.350202 43 H 6.866982 5.687426 6.603496 8.315413 9.340731 44 H 7.224199 8.348567 3.747832 4.666751 6.837011 45 H 8.044792 6.819177 7.387464 9.281712 11.186044 46 H 5.512021 4.968125 4.235499 5.932664 9.437667 47 H 9.767413 8.615697 8.712233 10.697789 13.268748 48 H 7.831547 7.255703 6.284229 7.984567 11.855124 41 42 43 44 45 41 H 0.000000 42 H 6.141357 0.000000 43 H 10.469658 7.507277 0.000000 44 H 5.662373 4.170669 9.285427 0.000000 45 H 11.648268 9.153657 2.281202 10.114555 0.000000 46 H 8.426548 7.886207 4.790109 7.422961 4.299633 47 H 13.173440 11.035079 4.730489 11.262581 2.459137 48 H 10.450796 10.032265 6.350456 8.941583 4.961477 46 47 48 46 H 0.000000 47 H 4.962715 0.000000 48 H 2.486365 4.304582 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2785696 0.0630059 0.0600553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.0656089784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.0070435155 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= -0.002638 0.004769 0.000091 Rot= 1.000000 0.000355 0.000097 0.000336 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48324282 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000048050 0.000394891 0.000024688 2 9 0.000198534 0.000091899 -0.000055928 3 9 0.000042225 0.000015390 0.000000400 4 8 0.000694453 0.000712497 0.000051219 5 7 0.001284511 0.000901825 0.000835330 6 7 0.000040759 -0.000000127 -0.000044325 7 7 0.000193644 -0.000438378 -0.000438718 8 7 -0.000014356 0.000035487 0.000061466 9 7 0.000050029 0.000016436 -0.000024515 10 6 -0.000599188 -0.000335267 0.000096761 11 6 0.000258270 -0.000529130 -0.000602020 12 6 -0.000656753 -0.000097838 0.000005491 13 6 -0.000177794 0.000072818 0.000237309 14 6 -0.000108195 0.000085211 -0.000018225 15 6 0.000086056 -0.000133498 0.000496222 16 6 -0.000146655 -0.000042316 -0.000079459 17 6 -0.000235674 -0.000029338 -0.000070265 18 6 -0.000052569 -0.000098816 0.000164392 19 6 0.000008686 -0.000014894 -0.000013763 20 6 -0.000080377 -0.000008544 0.000016281 21 6 -0.000928494 -0.000469648 -0.000643650 22 6 0.000079098 -0.000123658 -0.000060398 23 6 -0.000028957 -0.000034276 -0.000065435 24 6 0.000080560 0.000069799 -0.000004734 25 6 -0.000052103 -0.000131021 0.000197952 26 6 -0.000001583 -0.000030532 -0.000065859 27 6 0.000011854 0.000063125 -0.000006669 28 6 -0.000006710 0.000027519 -0.000027627 29 6 -0.000005475 -0.000020986 0.000025041 30 6 -0.000004471 -0.000009102 0.000025006 31 6 0.000027250 0.000008411 -0.000010206 32 1 -0.000164134 -0.000038134 0.000100840 33 1 -0.000011793 -0.000085093 -0.000343234 34 1 0.000160287 0.000206507 0.000278429 35 1 0.000010068 -0.000120946 -0.000077278 36 1 0.000109423 -0.000079590 0.000008222 37 1 -0.000005288 0.000058310 -0.000015420 38 1 -0.000112585 0.000129819 -0.000076926 39 1 -0.000106175 -0.000071951 -0.000076905 40 1 -0.000049532 -0.000004568 0.000022395 41 1 -0.000016745 -0.000005181 -0.000034025 42 1 0.000169704 0.000125784 0.000155219 43 1 -0.000012953 -0.000050057 -0.000025964 44 1 0.000015357 0.000035535 0.000037381 45 1 -0.000020741 -0.000045474 0.000005152 46 1 0.000014547 -0.000008075 0.000045480 47 1 -0.000002497 0.000003671 -0.000018868 48 1 0.000018435 0.000001505 0.000009740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284511 RMS 0.000250837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000769570 RMS 0.000165957 Search for a local minimum. Step number 4 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.99D-04 DEPred=-3.11D-04 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 5.0454D-01 4.7913D-01 Trust test= 9.64D-01 RLast= 1.60D-01 DXMaxT set to 4.79D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00225 0.00232 0.00243 0.00433 0.00642 Eigenvalues --- 0.00863 0.01096 0.01204 0.01318 0.01412 Eigenvalues --- 0.01600 0.01655 0.01655 0.01734 0.01790 Eigenvalues --- 0.01947 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02111 0.02113 0.02130 0.02131 0.02141 Eigenvalues --- 0.02163 0.02169 0.02187 0.02189 0.02196 Eigenvalues --- 0.02218 0.02227 0.02231 0.02243 0.02314 Eigenvalues --- 0.02431 0.02487 0.02498 0.03873 0.04732 Eigenvalues --- 0.04799 0.05454 0.05561 0.05573 0.05639 Eigenvalues --- 0.05793 0.06393 0.07246 0.09275 0.12728 Eigenvalues --- 0.15698 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16005 0.16054 0.16494 Eigenvalues --- 0.16868 0.18069 0.19219 0.22000 0.22387 Eigenvalues --- 0.22920 0.22964 0.23227 0.23507 0.23687 Eigenvalues --- 0.23993 0.24351 0.24633 0.24776 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25005 Eigenvalues --- 0.25557 0.26398 0.28191 0.28239 0.28439 Eigenvalues --- 0.28693 0.31107 0.32195 0.33844 0.34415 Eigenvalues --- 0.34487 0.34532 0.34764 0.34842 0.35216 Eigenvalues --- 0.35268 0.35386 0.35428 0.35440 0.35533 Eigenvalues --- 0.35561 0.35602 0.35641 0.35877 0.35880 Eigenvalues --- 0.36019 0.40586 0.41092 0.41166 0.41847 Eigenvalues --- 0.42412 0.43315 0.44674 0.44716 0.44762 Eigenvalues --- 0.46101 0.46335 0.46619 0.46732 0.47095 Eigenvalues --- 0.47529 0.47582 0.47679 0.48427 0.50297 Eigenvalues --- 0.52144 0.52210 0.53933 0.55984 0.57148 Eigenvalues --- 0.60463 0.65103 1.25380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.70420004D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.00052 -0.73790 -0.37646 0.11385 Iteration 1 RMS(Cart)= 0.03687337 RMS(Int)= 0.00035173 Iteration 2 RMS(Cart)= 0.00063211 RMS(Int)= 0.00002815 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34293 -0.00000 0.00026 -0.00065 -0.00040 3.34253 R2 3.26583 -0.00002 0.00005 0.00066 0.00071 3.26654 R3 2.57800 -0.00001 0.00015 0.00001 0.00015 2.57816 R4 2.54264 -0.00004 -0.00001 -0.00010 -0.00011 2.54253 R5 2.66708 0.00059 -0.00005 0.00155 0.00150 2.66858 R6 1.84594 0.00015 0.00017 -0.00019 -0.00002 1.84591 R7 2.57263 -0.00003 -0.00003 -0.00011 -0.00011 2.57252 R8 2.74561 -0.00033 0.00289 -0.00417 -0.00128 2.74433 R9 2.54911 0.00015 0.00027 -0.00013 0.00018 2.54929 R10 2.44960 0.00016 0.00041 -0.00027 0.00014 2.44974 R11 2.61494 0.00013 0.00072 -0.00001 0.00072 2.61565 R12 2.50969 0.00012 0.00044 0.00019 0.00061 2.51029 R13 2.50394 -0.00014 0.00021 -0.00010 0.00011 2.50405 R14 2.56819 0.00005 -0.00088 0.00100 0.00008 2.56826 R15 2.19890 0.00006 0.00006 -0.00003 0.00003 2.19892 R16 2.95932 0.00064 0.00782 -0.00423 0.00359 2.96291 R17 2.93532 0.00018 0.00756 -0.00403 0.00353 2.93886 R18 2.90614 0.00060 0.00450 -0.00187 0.00263 2.90877 R19 2.90523 0.00012 0.00131 -0.00124 0.00006 2.90529 R20 2.84756 0.00053 0.00314 -0.00170 0.00144 2.84900 R21 2.06736 0.00018 -0.00058 0.00088 0.00030 2.06766 R22 2.06280 -0.00006 -0.00048 -0.00020 -0.00068 2.06212 R23 2.05719 0.00011 -0.00023 0.00011 -0.00012 2.05706 R24 2.63899 -0.00009 0.00166 -0.00164 0.00002 2.63902 R25 2.64361 0.00034 0.00070 -0.00009 0.00061 2.64422 R26 2.06040 0.00001 -0.00011 0.00010 -0.00001 2.06039 R27 2.06560 -0.00009 -0.00011 -0.00016 -0.00027 2.06534 R28 2.06597 -0.00006 -0.00006 -0.00028 -0.00033 2.06563 R29 2.62063 0.00005 0.00030 -0.00036 -0.00006 2.62058 R30 2.63463 0.00009 0.00015 0.00013 0.00027 2.63491 R31 2.04662 -0.00003 -0.00008 -0.00021 -0.00029 2.04634 R32 2.59857 -0.00009 -0.00031 0.00008 -0.00022 2.59835 R33 2.78305 0.00018 0.00062 -0.00041 0.00021 2.78326 R34 2.62733 0.00000 -0.00030 0.00027 -0.00003 2.62729 R35 2.04565 0.00005 0.00018 -0.00012 0.00006 2.04571 R36 2.62552 -0.00006 -0.00056 0.00026 -0.00030 2.62522 R37 2.04770 0.00004 0.00011 -0.00005 0.00006 2.04776 R38 2.04254 0.00002 -0.00011 0.00005 -0.00006 2.04248 R39 2.04086 -0.00003 -0.00007 0.00002 -0.00005 2.04081 R40 2.65669 -0.00002 0.00000 -0.00007 -0.00007 2.65662 R41 2.65719 -0.00001 -0.00003 0.00015 0.00012 2.65731 R42 2.04267 -0.00000 -0.00002 -0.00001 -0.00004 2.04263 R43 2.62242 0.00005 0.00013 0.00005 0.00018 2.62260 R44 2.05029 0.00002 0.00003 -0.00001 0.00002 2.05031 R45 2.62424 0.00004 0.00014 -0.00003 0.00011 2.62434 R46 2.04805 -0.00004 -0.00009 -0.00000 -0.00009 2.04796 R47 2.65654 -0.00003 -0.00007 -0.00004 -0.00011 2.65642 R48 2.04974 -0.00001 -0.00004 -0.00000 -0.00004 2.04970 R49 2.65465 -0.00000 -0.00002 0.00002 0.00000 2.65465 R50 2.04990 -0.00001 -0.00003 -0.00000 -0.00004 2.04986 R51 2.70678 0.00009 0.00024 -0.00007 0.00017 2.70695 A1 1.55219 0.00011 0.00127 -0.00061 0.00062 1.55281 A2 1.87315 0.00000 -0.00157 -0.00082 -0.00239 1.87076 A3 2.09541 -0.00042 0.00266 -0.00520 -0.00282 2.09259 A4 1.90841 0.00020 -0.00256 0.00274 0.00003 1.90844 A5 2.27605 0.00020 -0.00035 -0.00060 -0.00123 2.27482 A6 1.96394 0.00006 0.00117 -0.00057 0.00056 1.96450 A7 1.78877 -0.00029 0.00144 -0.00221 -0.00071 1.78806 A8 1.79155 -0.00006 -0.00125 0.00032 -0.00096 1.79059 A9 1.87350 0.00019 -0.00287 0.00441 0.00155 1.87505 A10 1.90433 -0.00060 -0.00263 -0.00538 -0.00800 1.89633 A11 1.93241 0.00040 -0.00354 0.00713 0.00359 1.93599 A12 1.91975 0.00028 0.00623 -0.00228 0.00394 1.92369 A13 1.90980 -0.00032 -0.00068 0.00039 -0.00031 1.90948 A14 1.92345 0.00005 0.00344 -0.00410 -0.00068 1.92277 A15 1.93972 0.00012 0.00139 0.00101 0.00240 1.94212 A16 1.94928 0.00017 0.00774 -0.00794 -0.00022 1.94907 A17 1.85525 -0.00018 -0.00202 -0.00179 -0.00381 1.85145 A18 1.92602 -0.00011 -0.00019 0.00340 0.00321 1.92924 A19 1.90931 0.00003 -0.00381 0.00285 -0.00094 1.90837 A20 1.88169 -0.00004 -0.00359 0.00252 -0.00107 1.88062 A21 1.93490 -0.00053 0.01123 -0.01416 -0.00296 1.93194 A22 1.90096 0.00010 -0.00496 0.00218 -0.00281 1.89815 A23 1.88032 0.00018 -0.00188 0.00582 0.00394 1.88426 A24 1.89639 -0.00013 -0.00154 -0.00200 -0.00356 1.89283 A25 1.93999 0.00044 -0.00045 0.00587 0.00542 1.94541 A26 1.91090 -0.00006 -0.00259 0.00243 -0.00015 1.91074 A27 2.14388 -0.00055 0.00362 -0.00613 -0.00250 2.14137 A28 2.10771 0.00077 -0.00158 0.00501 0.00343 2.11114 A29 2.03159 -0.00022 -0.00204 0.00111 -0.00093 2.03067 A30 1.91408 0.00020 0.00108 -0.00031 0.00077 1.91485 A31 1.92793 0.00010 0.00044 -0.00053 -0.00009 1.92784 A32 1.92240 -0.00008 0.00040 -0.00052 -0.00012 1.92228 A33 1.90155 -0.00010 -0.00045 0.00018 -0.00026 1.90129 A34 1.90113 -0.00008 -0.00057 0.00022 -0.00035 1.90078 A35 1.89635 -0.00005 -0.00095 0.00099 0.00003 1.89638 A36 1.98269 -0.00015 -0.00173 0.00113 -0.00061 1.98207 A37 2.11362 0.00015 0.00066 0.00162 0.00231 2.11592 A38 2.18671 -0.00000 0.00137 -0.00306 -0.00167 2.18504 A39 2.08072 -0.00038 0.00163 -0.00288 -0.00125 2.07947 A40 2.04189 0.00019 -0.00223 0.00257 0.00034 2.04223 A41 2.16057 0.00019 0.00059 0.00030 0.00089 2.16146 A42 2.12991 0.00003 0.00131 -0.00115 0.00016 2.13006 A43 2.05398 0.00011 -0.00031 0.00134 0.00103 2.05501 A44 2.09929 -0.00015 -0.00101 -0.00019 -0.00120 2.09809 A45 1.99740 -0.00002 -0.00007 -0.00003 -0.00012 1.99728 A46 2.07142 0.00007 0.00021 -0.00003 0.00019 2.07161 A47 2.21431 -0.00005 -0.00012 0.00006 -0.00005 2.21426 A48 2.04690 -0.00002 0.00041 -0.00067 -0.00026 2.04663 A49 2.11307 0.00003 0.00011 0.00036 0.00047 2.11354 A50 2.12322 -0.00001 -0.00052 0.00032 -0.00020 2.12301 A51 2.07010 0.00003 0.00005 0.00018 0.00023 2.07033 A52 2.12483 -0.00001 0.00013 0.00046 0.00059 2.12542 A53 2.08825 -0.00002 -0.00018 -0.00064 -0.00082 2.08743 A54 1.92969 -0.00006 0.00234 -0.00186 0.00052 1.93021 A55 2.13976 0.00001 -0.00114 -0.00035 -0.00152 2.13824 A56 2.21367 0.00005 -0.00116 0.00226 0.00106 2.21473 A57 1.92853 -0.00000 -0.00065 0.00025 -0.00042 1.92810 A58 2.10931 -0.00001 0.00032 0.00069 0.00101 2.11032 A59 2.24534 0.00001 0.00036 -0.00096 -0.00061 2.24473 A60 2.06984 0.00002 0.00019 -0.00005 0.00014 2.06998 A61 2.08605 -0.00001 0.00014 -0.00018 -0.00005 2.08601 A62 2.12729 -0.00002 -0.00033 0.00023 -0.00010 2.12720 A63 2.12836 -0.00001 0.00022 -0.00014 0.00007 2.12844 A64 2.08336 0.00007 0.00011 -0.00009 0.00002 2.08338 A65 2.07146 -0.00006 -0.00033 0.00023 -0.00010 2.07136 A66 2.00630 0.00021 0.00003 0.00089 0.00090 2.00719 A67 2.12258 -0.00008 0.00037 -0.00045 -0.00007 2.12251 A68 2.15430 -0.00013 -0.00041 -0.00042 -0.00082 2.15347 A69 2.11057 0.00004 0.00019 -0.00009 0.00010 2.11067 A70 2.09911 -0.00005 -0.00025 -0.00007 -0.00032 2.09879 A71 2.07347 0.00001 0.00005 0.00016 0.00021 2.07368 A72 2.10802 0.00002 0.00013 -0.00015 -0.00002 2.10800 A73 2.07155 -0.00004 -0.00033 0.00011 -0.00022 2.07133 A74 2.10361 0.00002 0.00020 0.00004 0.00023 2.10384 A75 2.09385 0.00002 0.00013 -0.00015 -0.00002 2.09382 A76 2.10112 0.00000 0.00007 0.00009 0.00016 2.10129 A77 2.08821 -0.00003 -0.00020 0.00005 -0.00014 2.08807 A78 2.09590 0.00003 0.00018 -0.00012 0.00006 2.09596 A79 2.09949 0.00000 0.00005 0.00006 0.00011 2.09960 A80 2.08779 -0.00003 -0.00023 0.00006 -0.00017 2.08762 A81 2.08657 -0.00005 -0.00030 0.00028 -0.00002 2.08655 A82 2.09637 0.00003 0.00015 -0.00013 0.00001 2.09638 A83 2.10025 0.00003 0.00015 -0.00015 0.00001 2.10026 A84 3.14025 0.00000 -0.00013 0.00026 0.00014 3.14038 A85 3.14111 0.00000 0.00007 0.00006 0.00012 3.14124 D1 0.00731 -0.00018 0.00860 -0.01728 -0.00869 -0.00138 D2 -3.11524 -0.00023 -0.01005 -0.00000 -0.01008 -3.12533 D3 -0.00651 0.00016 -0.00528 0.01471 0.00942 0.00291 D4 3.13253 0.00007 -0.00116 0.00586 0.00470 3.13723 D5 -2.81485 -0.00012 -0.00948 -0.00882 -0.01830 -2.83315 D6 -0.73506 -0.00001 -0.00514 -0.01199 -0.01713 -0.75219 D7 1.38477 -0.00007 -0.00487 -0.01606 -0.02093 1.36384 D8 3.06785 -0.00012 -0.00362 -0.02210 -0.02571 3.04215 D9 0.00486 0.00017 -0.00151 0.01408 0.01256 0.01742 D10 -1.02390 0.00033 -0.01269 0.00902 -0.00369 -1.02759 D11 1.06180 -0.00008 -0.01089 -0.00071 -0.01160 1.05020 D12 3.13304 -0.00000 -0.01778 0.00669 -0.01111 3.12193 D13 2.02025 -0.00004 -0.01534 -0.03574 -0.05108 1.96917 D14 -2.17723 -0.00046 -0.01354 -0.04547 -0.05899 -2.23623 D15 -0.10599 -0.00037 -0.02044 -0.03807 -0.05850 -0.16449 D16 -0.00975 -0.00019 0.00052 -0.01494 -0.01443 -0.02417 D17 3.12044 -0.00000 0.00380 -0.01048 -0.00670 3.11374 D18 -3.06198 0.00018 0.00275 0.02645 0.02921 -3.03276 D19 0.06821 0.00037 0.00603 0.03090 0.03694 0.10515 D20 -0.00594 0.00015 -0.00938 0.01473 0.00536 -0.00058 D21 3.11568 0.00020 0.01023 -0.00333 0.00687 3.12256 D22 0.00074 -0.00003 0.00524 -0.00302 0.00222 0.00295 D23 -3.12998 -0.00004 0.00309 -0.00340 -0.00031 -3.13030 D24 0.00145 -0.00010 0.00207 -0.00921 -0.00714 -0.00569 D25 3.13801 -0.00010 -0.00168 -0.00560 -0.00728 3.13073 D26 0.00984 0.00012 0.00070 0.00858 0.00929 0.01913 D27 -3.11975 -0.00008 -0.00275 0.00392 0.00116 -3.11858 D28 -0.00706 -0.00001 -0.00178 0.00068 -0.00110 -0.00817 D29 3.13966 -0.00001 0.00204 -0.00300 -0.00096 3.13870 D30 -0.89310 -0.00029 -0.00835 0.01129 0.00295 -0.89015 D31 1.26611 -0.00022 -0.00192 0.01067 0.00875 1.27486 D32 -2.96911 -0.00028 -0.00331 0.00838 0.00508 -2.96403 D33 -2.96296 0.00017 -0.00697 0.01643 0.00946 -2.95350 D34 -0.80375 0.00024 -0.00054 0.01580 0.01526 -0.78849 D35 1.24422 0.00017 -0.00193 0.01352 0.01159 1.25580 D36 1.20490 0.00013 -0.01469 0.02269 0.00800 1.21290 D37 -2.91908 0.00020 -0.00826 0.02207 0.01380 -2.90528 D38 -0.87111 0.00013 -0.00965 0.01978 0.01013 -0.86098 D39 1.23749 -0.00018 0.00810 -0.01917 -0.01106 1.22644 D40 -0.85095 0.00009 0.00839 -0.01200 -0.00361 -0.85457 D41 -2.95478 -0.00001 0.01288 -0.01736 -0.00447 -2.95925 D42 -2.99489 -0.00015 0.00668 -0.01832 -0.01164 -3.00653 D43 1.19985 0.00013 0.00698 -0.01115 -0.00420 1.19566 D44 -0.90398 0.00002 0.01147 -0.01651 -0.00505 -0.90903 D45 -0.88776 -0.00033 0.01200 -0.02193 -0.00992 -0.89768 D46 -2.97621 -0.00005 0.01229 -0.01477 -0.00248 -2.97869 D47 1.20315 -0.00016 0.01679 -0.02012 -0.00333 1.19982 D48 -3.05204 0.00029 0.01544 0.04068 0.05613 -2.99591 D49 0.08600 0.00034 0.01798 0.04050 0.05849 0.14449 D50 1.16956 0.00001 0.02153 0.03073 0.05226 1.22182 D51 -1.97558 0.00006 0.02407 0.03055 0.05461 -1.92097 D52 -0.94353 -0.00016 0.01210 0.03591 0.04800 -0.89552 D53 2.19452 -0.00011 0.01464 0.03573 0.05036 2.24488 D54 1.11575 0.00014 0.00683 -0.00495 0.00189 1.11764 D55 -0.98036 0.00008 0.00641 -0.00464 0.00178 -0.97857 D56 -3.07533 0.00012 0.00706 -0.00519 0.00188 -3.07345 D57 -1.05667 -0.00008 -0.00398 0.00210 -0.00189 -1.05856 D58 3.13041 -0.00015 -0.00440 0.00241 -0.00200 3.12841 D59 1.03544 -0.00011 -0.00375 0.00185 -0.00191 1.03354 D60 -3.12416 0.00001 0.00284 -0.00478 -0.00194 -3.12609 D61 1.06293 -0.00006 0.00242 -0.00447 -0.00205 1.06088 D62 -1.03204 -0.00001 0.00307 -0.00502 -0.00195 -1.03399 D63 1.91358 -0.00018 -0.00049 -0.03207 -0.03256 1.88102 D64 -1.20664 -0.00023 -0.02142 -0.01272 -0.03415 -1.24079 D65 -2.20269 0.00001 0.00671 -0.03397 -0.02725 -2.22993 D66 0.96028 -0.00003 -0.01422 -0.01462 -0.02884 0.93145 D67 -0.11839 -0.00004 -0.00017 -0.02701 -0.02719 -0.14557 D68 3.04458 -0.00008 -0.02111 -0.00766 -0.02877 3.01581 D69 -0.00413 0.00007 0.00367 0.00093 0.00459 0.00046 D70 3.13315 0.00005 0.00134 -0.00042 0.00092 3.13407 D71 3.14087 0.00002 0.00124 0.00109 0.00233 -3.13999 D72 -0.00504 -0.00000 -0.00109 -0.00025 -0.00134 -0.00638 D73 -3.13516 -0.00005 -0.00157 -0.00001 -0.00159 -3.13674 D74 0.01134 -0.00000 -0.00032 0.00131 0.00099 0.01233 D75 0.00311 -0.00000 0.00081 -0.00019 0.00062 0.00373 D76 -3.13358 0.00004 0.00207 0.00113 0.00320 -3.13039 D77 3.14016 -0.00001 -0.00164 -0.00076 -0.00240 3.13776 D78 0.00030 -0.00001 -0.00145 -0.00045 -0.00190 -0.00160 D79 0.00279 0.00001 0.00064 0.00056 0.00121 0.00400 D80 -3.13706 0.00001 0.00082 0.00087 0.00170 -3.13536 D81 0.00087 0.00000 -0.00013 0.00029 0.00016 0.00104 D82 3.14071 0.00002 0.00029 0.00054 0.00083 3.14154 D83 3.13744 -0.00005 -0.00141 -0.00106 -0.00247 3.13497 D84 -0.00591 -0.00003 -0.00099 -0.00081 -0.00180 -0.00771 D85 0.00482 -0.00011 0.00139 -0.01014 -0.00875 -0.00393 D86 -3.13397 -0.00002 -0.00314 -0.00042 -0.00357 -3.13754 D87 3.13449 -0.00010 0.00375 -0.00973 -0.00597 3.12852 D88 -0.00430 -0.00000 -0.00079 -0.00001 -0.00079 -0.00509 D89 -3.03725 0.00009 0.00532 0.01087 0.01619 -3.02106 D90 0.10794 0.00009 0.00536 0.01131 0.01667 0.12461 D91 0.11671 0.00008 0.00287 0.01044 0.01331 0.13002 D92 -3.02128 0.00008 0.00291 0.01087 0.01379 -3.00749 D93 3.14143 -0.00000 -0.00025 0.00005 -0.00020 3.14123 D94 0.00157 -0.00001 0.00013 -0.00045 -0.00033 0.00125 D95 -0.00191 -0.00000 -0.00043 -0.00026 -0.00069 -0.00261 D96 3.14142 -0.00001 -0.00005 -0.00077 -0.00082 3.14060 D97 3.14001 -0.00000 0.00001 -0.00046 -0.00045 3.13956 D98 -0.00333 0.00000 -0.00037 0.00005 -0.00032 -0.00365 D99 0.00014 -0.00002 -0.00040 -0.00071 -0.00111 -0.00097 D100 3.13998 -0.00001 -0.00078 -0.00020 -0.00098 3.13900 D101 -3.13360 0.00001 0.00022 0.00081 0.00103 -3.13257 D102 0.01688 0.00002 0.00053 0.00153 0.00206 0.01894 D103 0.00442 0.00001 0.00018 0.00037 0.00055 0.00497 D104 -3.12829 0.00002 0.00048 0.00110 0.00158 -3.12671 D105 3.13418 -0.00000 -0.00023 -0.00056 -0.00080 3.13339 D106 -0.00389 0.00000 0.00019 -0.00018 0.00002 -0.00388 D107 -0.00393 -0.00000 -0.00019 -0.00014 -0.00033 -0.00426 D108 3.14118 -0.00000 0.00023 0.00025 0.00048 -3.14152 D109 -0.00197 -0.00001 -0.00008 -0.00031 -0.00038 -0.00236 D110 -3.13977 0.00000 0.00008 0.00012 0.00020 -3.13957 D111 3.13087 -0.00002 -0.00038 -0.00102 -0.00140 3.12946 D112 -0.00693 -0.00001 -0.00022 -0.00060 -0.00082 -0.00775 D113 0.00100 -0.00000 0.00010 -0.00015 -0.00005 0.00095 D114 -3.13938 0.00000 0.00014 0.00013 0.00027 -3.13911 D115 3.13901 -0.00001 -0.00033 -0.00055 -0.00088 3.13813 D116 -0.00137 -0.00000 -0.00030 -0.00026 -0.00056 -0.00192 D117 -0.00103 0.00000 -0.00002 0.00001 -0.00001 -0.00104 D118 -3.14123 0.00000 0.00006 0.00017 0.00023 -3.14099 D119 3.13679 -0.00001 -0.00017 -0.00042 -0.00059 3.13620 D120 -0.00340 -0.00000 -0.00009 -0.00025 -0.00034 -0.00375 D121 0.00151 0.00000 0.00001 0.00022 0.00023 0.00174 D122 -3.14148 0.00000 -0.00007 0.00005 -0.00002 -3.14150 D123 -3.14128 0.00000 -0.00003 -0.00006 -0.00009 -3.14138 D124 -0.00109 -0.00000 -0.00011 -0.00023 -0.00034 -0.00143 Item Value Threshold Converged? Maximum Force 0.000770 0.000002 NO RMS Force 0.000166 0.000001 NO Maximum Displacement 0.182007 0.000006 NO RMS Displacement 0.036956 0.000004 NO Predicted change in Energy=-8.719401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.719502 -1.732905 2.589281 2 9 0 -3.552893 -0.876085 1.795905 3 9 0 -7.031968 -0.927017 -1.360700 4 8 0 -0.817310 0.245460 -1.286288 5 7 0 -2.080862 1.995324 0.738591 6 7 0 1.550131 -1.088151 0.236232 7 7 0 -1.802191 2.724273 -0.376831 8 7 0 -3.598132 3.585907 0.704851 9 7 0 8.626441 1.031671 -1.656714 10 6 0 -1.515849 -0.240354 -0.159253 11 6 0 -0.883145 -1.622303 0.225739 12 6 0 -1.343749 0.773309 1.007556 13 6 0 -3.009164 -0.432898 -0.479020 14 6 0 -0.798700 -2.556004 -0.992748 15 6 0 0.474597 -1.455809 0.859582 16 6 0 -3.956703 -0.739725 0.499887 17 6 0 -3.487438 -0.304615 -1.787735 18 6 0 2.646135 -0.997202 1.076684 19 6 0 -5.308255 -0.909734 0.240115 20 6 0 -4.835969 -0.468607 -2.101953 21 6 0 -3.162333 2.516201 1.354202 22 6 0 2.384452 -1.313644 2.388924 23 6 0 -5.726245 -0.767304 -1.078195 24 6 0 3.938571 -0.575274 0.510254 25 6 0 -2.738892 3.665658 -0.345104 26 6 0 5.124127 -0.596048 1.265474 27 6 0 3.995559 -0.132737 -0.823269 28 6 0 6.328851 -0.183643 0.713558 29 6 0 5.196804 0.280983 -1.384032 30 6 0 6.375112 0.260166 -0.619462 31 6 0 7.617016 0.685844 -1.192523 32 1 0 -1.548975 -2.062491 0.974133 33 1 0 -0.283952 1.016084 1.100647 34 1 0 -1.706111 0.362920 1.948416 35 1 0 -0.124023 -2.130502 -1.736073 36 1 0 -1.785908 -2.686401 -1.443205 37 1 0 -0.420105 -3.535874 -0.690498 38 1 0 -1.004926 1.201836 -1.351973 39 1 0 -2.770188 -0.077427 -2.566553 40 1 0 -6.005547 -1.141655 1.035034 41 1 0 -5.201695 -0.368228 -3.117048 42 1 0 -3.584359 2.084781 2.250850 43 1 0 3.062305 -1.316333 3.229641 44 1 0 -2.796072 4.433791 -1.103445 45 1 0 5.111954 -0.945774 2.292470 46 1 0 3.081601 -0.116672 -1.405417 47 1 0 7.238702 -0.205053 1.303630 48 1 0 5.231395 0.623074 -2.412836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429102 0.000000 3 F 8.737111 4.697948 0.000000 4 O 4.614733 4.270971 6.324731 0.000000 5 N 5.016651 3.395553 6.120503 2.959514 0.000000 6 N 2.577304 5.340263 8.730898 3.114701 4.790020 7 N 5.918040 4.555032 6.453718 2.818087 1.361319 8 N 7.105126 4.593671 6.035248 4.780815 2.198454 9 N 9.391009 12.802199 15.783215 9.483659 11.014194 10 C 3.844339 2.894192 5.687051 1.412154 2.474595 11 C 2.857804 3.185878 6.388132 2.403976 3.845097 12 C 3.611090 2.867457 6.391837 2.411945 1.452239 13 C 5.000744 2.380618 4.147827 2.432298 2.870642 14 C 3.976602 4.264305 6.453109 2.816862 5.035480 15 C 1.768791 4.175340 7.845878 3.027887 4.295967 16 C 5.217171 1.364302 3.599183 3.743902 3.325095 17 C 6.236716 3.629510 3.624008 2.771934 3.694659 18 C 2.557562 6.241786 9.980554 4.373019 5.604821 19 C 6.521506 2.345828 2.352466 4.881902 4.370802 20 C 7.380338 4.123787 2.362627 4.162310 4.661574 21 C 5.886338 3.443144 5.848121 4.198522 1.349025 22 C 1.728578 5.982909 10.142886 5.117545 5.797577 23 C 7.478665 3.604961 1.345448 5.016636 4.921549 24 C 4.003107 7.606932 11.134492 5.149715 6.549327 25 C 7.050929 5.086644 6.368250 4.034360 2.097001 26 C 4.737682 8.697727 12.440940 6.520759 7.674939 27 C 4.993855 8.024448 11.069150 4.849859 6.625024 28 C 6.114192 9.964929 13.541294 7.433110 8.687450 29 C 6.315790 9.381258 12.288315 6.015013 7.772317 30 C 6.801051 10.280581 13.479935 7.223283 8.738340 31 C 8.229708 11.667784 14.738465 8.446335 9.974607 32 H 2.804161 2.469525 6.066627 3.312321 4.099298 33 H 3.283275 3.840529 7.441075 2.564330 2.078192 34 H 3.269066 2.229124 6.401480 3.356646 2.066121 35 H 4.424738 5.079920 7.022036 2.515581 5.193806 36 H 4.842229 4.109905 5.533841 3.091701 5.173566 37 H 3.912333 4.803233 7.139471 3.848536 5.949333 38 H 5.207672 4.551816 6.391974 0.976815 2.481476 39 H 6.442140 4.503501 4.509839 2.357344 3.961748 40 H 6.927593 2.581659 2.615177 5.850677 5.033057 41 H 8.335773 5.207070 2.597480 4.790734 5.494719 42 H 5.763027 2.995778 5.830971 4.852938 2.134346 43 H 2.464207 6.783086 11.095816 6.155016 6.604889 44 H 8.001477 6.097031 6.837196 4.635843 3.138589 45 H 4.472282 8.679343 12.681516 7.027283 7.924720 46 H 4.914197 7.405517 10.146080 3.917504 5.975644 47 H 6.818152 10.823638 14.535195 8.474076 9.592455 48 H 7.136455 9.855186 12.405638 6.164295 8.079831 6 7 8 9 10 6 N 0.000000 7 N 5.113559 0.000000 8 N 6.969293 2.266684 0.000000 9 N 7.625684 10.642339 12.709891 0.000000 10 C 3.205527 2.986360 4.441042 10.330851 0.000000 11 C 2.491237 4.483354 5.892891 10.050843 1.567902 12 C 3.526261 2.435766 3.617262 10.323264 1.555176 13 C 4.661343 3.381561 4.230748 11.786400 1.539257 14 C 3.030180 5.409960 6.960010 10.106708 2.563445 15 C 1.296345 4.917883 6.483053 8.886612 2.545041 16 C 5.524142 4.172510 4.345305 12.888922 2.577132 17 C 5.485205 3.742308 4.621840 12.188064 2.557977 18 C 1.384145 5.979104 7.754613 6.881268 4.407093 19 C 6.860707 5.087151 4.832317 14.196576 3.871680 20 C 6.828852 4.730152 5.084238 13.553065 3.853490 21 C 6.037262 2.211279 1.325084 12.257432 3.549655 22 C 2.319703 6.440664 7.914102 7.799367 4.780952 23 C 7.401102 5.299172 5.163194 14.476554 4.341609 24 C 2.458205 6.680589 8.611341 5.408711 5.505552 25 C 6.429026 1.328391 1.359066 11.740060 4.097232 26 C 3.751660 7.854654 9.689214 4.843022 6.800416 27 C 2.831162 6.478867 8.592300 4.847220 5.552308 28 C 4.886935 8.703951 10.618596 3.517684 7.893309 29 C 4.218769 7.481314 9.624805 3.521406 6.843361 30 C 5.082383 8.543945 10.596225 2.596073 7.920201 31 C 6.480393 9.671712 11.738396 1.163619 9.237679 32 H 3.331411 4.980193 6.014645 10.956016 2.146123 33 H 2.922136 2.721379 4.212415 9.327293 2.164152 34 H 3.954781 3.315417 3.938762 10.963842 2.200547 35 H 2.789135 5.313438 7.120736 9.304637 2.827755 36 H 4.062520 5.514782 6.873148 11.058330 2.775718 37 H 3.275974 6.418566 7.922539 10.180179 3.513308 38 H 3.780840 1.975943 4.079098 9.637689 1.939983 39 H 5.248078 3.685299 4.980722 11.486561 2.719376 40 H 7.597974 5.882768 5.315497 15.035422 4.732446 41 H 7.572974 5.350606 5.728308 13.975323 4.727617 42 H 6.363110 3.238793 2.154921 12.863971 3.936189 43 H 3.361433 7.279866 8.646846 7.768475 5.796708 44 H 7.153744 2.106708 2.152242 11.931233 4.937418 45 H 4.115211 8.270417 9.945967 5.644286 7.101854 46 H 2.446258 5.742855 7.923457 5.668077 4.764952 47 H 5.854830 9.651044 11.496386 3.495561 8.876003 48 H 4.847428 7.617853 9.821350 3.502144 7.165853 11 12 13 14 15 11 C 0.000000 12 C 2.561708 0.000000 13 C 2.536006 2.537410 0.000000 14 C 1.537413 3.922068 3.107675 0.000000 15 C 1.507628 2.880494 3.869728 2.502567 0.000000 16 C 3.209496 3.061785 1.396507 3.936980 4.503175 17 C 3.545803 3.683880 1.399263 3.595840 4.902169 18 C 3.683840 4.365623 5.892458 4.310372 2.230029 19 C 4.482137 4.374803 2.455676 4.956434 5.841516 20 C 4.730114 4.838078 2.443850 4.678366 6.160144 21 C 4.857504 2.542653 3.475823 6.068130 5.408214 22 C 3.930882 4.490326 6.171864 4.807455 2.450845 23 C 5.087915 5.092162 2.802386 5.242847 6.532952 24 C 4.942283 5.474384 7.019256 5.350144 3.591167 25 C 5.633134 3.484508 4.109640 6.549265 6.164999 26 C 6.182360 6.616274 8.319874 6.634823 4.745742 27 C 5.207781 5.716734 7.019598 5.374558 4.120641 28 C 7.370251 7.737634 9.417159 7.703347 5.992663 29 C 6.571122 6.981469 8.286530 6.644371 5.509037 30 C 7.545883 7.905145 9.410882 7.715811 6.320460 31 C 8.921421 9.227313 10.708705 9.020741 7.733819 32 H 1.094161 2.843412 2.626667 2.162195 2.115663 33 H 2.843516 1.091227 3.467229 4.172179 2.596876 34 H 2.754270 1.088551 2.867703 4.241929 3.041188 35 H 2.164079 4.177002 3.575763 1.090309 2.747905 36 H 2.175467 4.262784 2.739396 1.092929 3.453559 37 H 2.171555 4.722876 4.046778 1.093085 2.744068 38 H 3.237247 2.421944 2.729720 3.780599 3.760724 39 H 3.707353 3.941159 2.131023 3.536519 4.915991 40 H 5.208165 5.039861 3.431181 5.763986 6.490127 41 H 5.603285 5.761876 3.430826 5.355873 7.015463 42 H 5.013991 2.878554 3.757891 6.310127 5.562961 43 H 4.968261 5.358878 7.169195 5.854290 3.511817 44 H 6.488628 4.468187 4.911209 7.270418 7.016990 45 H 6.377325 6.803113 8.596322 6.951354 4.880407 46 H 4.543875 5.118420 6.168924 4.601888 3.704048 47 H 8.314737 8.643108 10.404254 8.683326 6.893089 48 H 7.027901 7.413108 8.530037 6.963134 6.136579 16 17 18 19 20 16 C 0.000000 17 C 2.375446 0.000000 18 C 6.632983 6.804799 0.000000 19 C 1.386750 2.791723 7.998738 0.000000 20 C 2.759744 1.394332 8.146474 2.429595 0.000000 21 C 3.458603 4.234910 6.794065 4.193233 4.863656 22 C 6.641392 7.276105 1.374986 7.997391 8.544972 23 C 2.371156 2.393697 8.648301 1.390304 1.389205 24 C 7.896993 7.778150 1.472840 9.256815 9.155739 25 C 4.648062 4.290056 7.263764 5.279993 4.957459 26 C 9.114179 9.141449 2.517342 10.487343 10.514720 27 C 8.084408 7.546853 2.485572 9.396567 8.929935 28 C 10.302791 10.130677 3.788949 11.669343 11.517878 29 C 9.400941 8.713321 3.767598 10.696351 10.086319 30 C 10.440265 9.947549 4.285225 11.773216 11.332133 31 C 11.783356 11.164416 5.717657 13.101944 12.539404 32 H 2.787790 3.804692 4.329470 3.999976 4.775678 33 H 4.114958 4.511022 3.555180 5.449120 5.760366 34 H 2.894689 4.192559 4.642402 4.184899 5.185840 35 H 4.650077 3.827413 4.107280 5.680832 5.009810 36 H 3.503928 2.947340 5.370870 4.289177 3.828242 37 H 4.662939 4.588409 4.355412 5.626425 5.558794 38 H 3.988989 2.936350 4.905547 5.050952 4.246145 39 H 3.354029 1.082875 6.592095 3.874519 2.153213 40 H 2.155386 3.874213 8.652988 1.082543 3.414907 41 H 3.843206 2.170207 8.920283 3.402224 1.083628 42 H 3.344001 4.693482 7.049563 3.997748 5.199347 43 H 7.553178 8.312446 2.215911 8.897688 9.566988 44 H 5.539224 4.837223 7.991637 6.055533 5.402935 45 H 9.246423 9.539847 2.749734 10.620461 10.885762 46 H 7.318204 6.582839 2.669417 8.586408 7.955937 47 H 11.236947 11.163177 4.665905 12.611651 12.548511 48 H 9.734594 8.790302 4.635258 10.975968 10.131152 21 22 23 24 25 21 C 0.000000 22 C 6.819471 0.000000 23 C 4.824066 8.837579 0.000000 24 C 7.790526 2.547524 9.796362 0.000000 25 C 2.094802 7.649641 5.395633 7.956485 0.000000 26 C 8.852084 3.046786 11.101923 1.405822 9.087529 27 C 7.936855 3.782644 9.745827 1.406190 7.746566 28 C 9.888486 4.431934 12.201491 2.430668 9.907666 29 C 9.075753 4.968637 10.977497 2.429948 8.689688 30 C 9.997395 5.239526 12.153558 2.812641 9.733331 31 C 11.226325 6.648642 13.422642 4.245094 10.809359 32 H 4.869476 4.246676 4.831060 5.704398 5.997331 33 H 3.255721 3.769306 6.127510 4.550899 3.890652 34 H 2.666513 4.442704 5.157447 5.900081 4.151500 35 H 6.353973 4.896459 5.803102 4.895854 6.509056 36 H 6.065238 5.827656 4.398002 6.406443 6.516339 37 H 6.951851 4.720878 5.997534 5.404166 7.573516 38 H 3.702073 5.640020 5.122824 5.573523 3.176609 39 H 4.717309 7.256397 3.380741 7.397434 4.352758 40 H 4.643882 8.500275 2.164228 9.974049 5.973782 41 H 5.698334 9.421208 2.142740 9.835886 5.479171 42 H 1.080836 6.869866 4.878996 8.167009 3.154832 43 H 7.546635 1.079952 9.802933 2.951623 8.441145 44 H 3.138682 8.489256 5.969752 8.546939 1.080916 45 H 9.018283 2.753888 11.351642 2.165731 9.479339 46 H 7.316709 4.039279 8.837904 2.148140 7.021996 47 H 10.751247 5.096133 13.193902 3.414290 10.828347 48 H 9.393039 5.908711 11.125839 3.413486 8.778286 26 27 28 29 30 26 C 0.000000 27 C 2.418920 0.000000 28 C 1.387821 2.794401 0.000000 29 C 2.791836 1.388744 2.428434 0.000000 30 C 2.418894 2.420368 1.405720 1.404782 0.000000 31 C 3.728202 3.731135 2.459374 2.461303 1.432454 32 H 6.838540 6.139745 8.102969 7.520529 8.409842 33 H 5.645658 4.830679 6.731890 6.062400 6.919055 34 H 6.930959 6.359006 8.147651 7.665648 8.480019 35 H 6.237542 4.668537 7.171509 5.852384 7.014334 36 H 7.710714 6.350660 8.761548 7.587301 8.715679 37 H 6.573197 5.576474 7.665326 6.826350 7.783954 38 H 6.902805 5.202448 7.744046 6.269805 7.475846 39 H 8.790542 6.986948 9.672793 8.062244 9.356370 40 H 11.145422 10.222198 12.375722 11.548526 12.569136 41 H 11.219671 9.481897 12.151589 10.561894 11.859818 42 H 9.164908 8.474831 10.284977 9.673411 10.524210 43 H 2.937324 4.324112 4.275977 5.328554 5.317484 44 H 9.676808 8.188890 10.386838 9.011693 10.087815 45 H 1.084977 3.408107 2.134161 3.876699 3.395468 46 H 3.396377 1.083731 3.878037 2.152364 3.406897 47 H 2.150757 3.879034 1.084653 3.410147 2.158819 48 H 3.876562 2.150642 3.410211 1.084740 2.157773 31 32 33 34 35 31 C 0.000000 32 H 9.811378 0.000000 33 H 8.233649 3.330752 0.000000 34 H 9.843296 2.618499 1.779852 0.000000 35 H 8.255358 3.062733 4.239524 4.721823 0.000000 36 H 9.992490 2.507773 4.736608 4.561559 1.776698 37 H 9.092318 2.493232 4.893573 4.880397 1.776503 38 H 8.638840 4.045069 2.563134 3.476781 3.468140 39 H 10.505454 4.238902 4.563496 4.659518 3.450652 40 H 13.923935 4.551118 6.115291 4.645768 6.576410 41 H 13.005162 5.740266 6.624913 6.197791 5.549365 42 H 11.801892 4.792980 3.654828 2.565947 6.755597 43 H 6.656549 5.187289 4.601110 5.215287 5.955995 44 H 11.067404 6.933488 4.780114 5.203255 7.115476 45 H 4.591589 6.881355 5.863883 6.951047 6.711795 46 H 4.610786 5.557940 4.346313 5.865184 3.800114 47 H 2.677237 8.987876 7.623824 8.985990 8.194929 48 H 2.680353 8.040972 6.551189 8.198609 6.059760 36 37 38 39 40 36 H 0.000000 37 H 1.775835 0.000000 38 H 3.966944 4.819280 0.000000 39 H 3.006238 4.582939 2.495570 0.000000 40 H 5.131595 6.317191 6.016308 4.956969 0.000000 41 H 4.454580 6.227819 4.815960 2.509947 4.299319 42 H 6.296400 7.089132 4.518119 5.342788 4.213104 43 H 6.871516 5.693947 6.623800 8.315571 9.331278 44 H 7.199514 8.326542 3.703445 4.742620 6.779337 45 H 8.035268 6.797822 7.437096 9.300123 11.190099 46 H 5.504323 4.946109 4.294301 5.966005 9.464810 47 H 9.754269 8.586514 8.774335 10.731844 13.280041 48 H 7.818910 7.225147 6.352330 8.033658 11.885745 41 42 43 44 45 41 H 0.000000 42 H 6.119425 0.000000 43 H 10.462937 7.530189 0.000000 44 H 5.735940 4.170197 9.282248 0.000000 45 H 11.660523 9.209335 2.284002 10.149326 0.000000 46 H 8.462031 7.915157 4.787830 7.439418 4.299314 47 H 13.203503 11.103117 4.731464 11.314131 2.459579 48 H 10.503712 10.079885 6.348527 8.981998 4.961396 46 47 48 46 H 0.000000 47 H 4.962684 0.000000 48 H 2.486711 4.304323 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2819709 0.0626229 0.0598868 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.4924786992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4337533652 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= -0.001054 0.005811 0.004985 Rot= 0.999999 0.001512 -0.000217 0.000352 Ang= 0.18 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48318200 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000249661 -0.000582469 0.000068058 2 9 -0.000583813 -0.000890397 0.000053626 3 9 0.000064167 0.000017786 0.000017117 4 8 -0.000195813 -0.001653714 -0.000154808 5 7 -0.000159194 -0.000484246 0.000260061 6 7 0.000170669 -0.000000646 -0.000134708 7 7 -0.000068993 0.001234814 0.000156740 8 7 0.000087064 -0.000384589 -0.000214400 9 7 0.000016205 0.000005388 -0.000001722 10 6 -0.000459119 0.000608579 -0.000095678 11 6 -0.000407561 0.000707434 0.000126043 12 6 0.000554846 -0.000683337 0.000179178 13 6 0.000372828 0.000065103 0.000197955 14 6 0.000075109 0.000520548 0.000116433 15 6 0.000243125 0.000019638 -0.000045392 16 6 -0.000122441 -0.000108550 -0.000285735 17 6 0.000072535 -0.000279684 0.000002787 18 6 -0.000200377 -0.000525170 -0.000159046 19 6 0.000010474 0.000015734 0.000047476 20 6 0.000012871 -0.000027644 -0.000059075 21 6 -0.000194402 0.000135322 0.000357735 22 6 -0.000283073 0.000525432 -0.000092856 23 6 -0.000075333 -0.000096006 0.000049491 24 6 0.000077883 0.000055381 -0.000084265 25 6 -0.000170893 0.000009563 -0.000199427 26 6 0.000010484 -0.000036850 -0.000030614 27 6 0.000037266 0.000077726 0.000087536 28 6 -0.000051168 -0.000005945 -0.000004507 29 6 -0.000055708 -0.000011155 0.000025832 30 6 0.000013024 -0.000008606 0.000003890 31 6 0.000005902 0.000001760 -0.000015360 32 1 -0.000408937 -0.000098107 0.000410280 33 1 0.000126307 -0.000025119 -0.000355961 34 1 0.000526603 0.000719779 -0.000169174 35 1 0.000040196 -0.000041630 0.000002302 36 1 0.000029736 -0.000066190 0.000060097 37 1 0.000025840 -0.000007386 0.000048520 38 1 0.000215207 0.000666948 -0.000265299 39 1 0.000309097 0.000388612 -0.000036747 40 1 -0.000016869 0.000021022 0.000028966 41 1 0.000075841 0.000020668 -0.000042614 42 1 0.000141662 0.000150160 0.000116767 43 1 -0.000124295 0.000135566 0.000084737 44 1 0.000006314 -0.000003595 -0.000049871 45 1 -0.000006903 -0.000032728 0.000017520 46 1 0.000020053 -0.000047663 -0.000028267 47 1 -0.000003291 -0.000004444 0.000009970 48 1 -0.000002788 0.000002906 -0.000003595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653714 RMS 0.000295298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002704262 RMS 0.000397754 Search for a local minimum. Step number 5 out of a maximum of 200 All quantities printed in internal units (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= 6.08D-05 DEPred=-8.72D-05 R=-6.98D-01 Trust test=-6.98D-01 RLast= 2.00D-01 DXMaxT set to 2.40D-01 ITU= -1 1 0 0 0 Eigenvalues --- 0.00122 0.00235 0.00243 0.00628 0.00690 Eigenvalues --- 0.00885 0.01091 0.01201 0.01353 0.01390 Eigenvalues --- 0.01654 0.01655 0.01675 0.01734 0.01829 Eigenvalues --- 0.01963 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02111 0.02113 0.02130 0.02131 0.02143 Eigenvalues --- 0.02163 0.02169 0.02189 0.02196 0.02197 Eigenvalues --- 0.02227 0.02228 0.02239 0.02326 0.02431 Eigenvalues --- 0.02440 0.02512 0.02570 0.03880 0.04738 Eigenvalues --- 0.04825 0.05410 0.05521 0.05581 0.05643 Eigenvalues --- 0.05794 0.06623 0.07601 0.09270 0.12992 Eigenvalues --- 0.15850 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16004 0.16027 0.16428 0.16536 Eigenvalues --- 0.17354 0.18168 0.19456 0.22000 0.22404 Eigenvalues --- 0.22853 0.22964 0.23238 0.23508 0.23711 Eigenvalues --- 0.24000 0.24252 0.24654 0.24806 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25011 0.25103 Eigenvalues --- 0.26232 0.27022 0.28240 0.28304 0.28588 Eigenvalues --- 0.30393 0.31465 0.32266 0.34158 0.34417 Eigenvalues --- 0.34488 0.34524 0.34752 0.34823 0.35246 Eigenvalues --- 0.35386 0.35420 0.35428 0.35440 0.35534 Eigenvalues --- 0.35562 0.35643 0.35849 0.35878 0.35920 Eigenvalues --- 0.36019 0.40588 0.40873 0.41110 0.41847 Eigenvalues --- 0.42445 0.43406 0.44576 0.44678 0.44756 Eigenvalues --- 0.46101 0.46372 0.46653 0.46723 0.47107 Eigenvalues --- 0.47558 0.47626 0.47854 0.48324 0.50336 Eigenvalues --- 0.52153 0.52479 0.53865 0.55985 0.57156 Eigenvalues --- 0.60374 0.65120 1.25382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.32146320D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42962 0.32942 0.24096 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07048701 RMS(Int)= 0.00105054 Iteration 2 RMS(Cart)= 0.00200156 RMS(Int)= 0.00004117 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00004117 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34253 0.00003 0.00016 -0.00107 -0.00092 3.34161 R2 3.26654 -0.00024 -0.00038 0.00178 0.00140 3.26794 R3 2.57816 -0.00003 -0.00010 0.00042 0.00032 2.57848 R4 2.54253 -0.00007 0.00007 -0.00025 -0.00018 2.54235 R5 2.66858 0.00001 -0.00088 0.00223 0.00135 2.66993 R6 1.84591 0.00063 -0.00014 -0.00004 -0.00018 1.84573 R7 2.57252 0.00065 0.00001 0.00020 0.00026 2.57278 R8 2.74433 0.00065 -0.00001 -0.00172 -0.00172 2.74261 R9 2.54929 0.00026 -0.00018 0.00022 0.00011 2.54939 R10 2.44974 0.00004 -0.00017 0.00003 -0.00014 2.44960 R11 2.61565 -0.00025 -0.00054 0.00134 0.00080 2.61645 R12 2.51029 -0.00012 -0.00043 0.00130 0.00083 2.51113 R13 2.50405 -0.00006 -0.00010 0.00058 0.00047 2.50451 R14 2.56826 -0.00011 0.00020 0.00012 0.00025 2.56851 R15 2.19892 0.00002 -0.00003 0.00001 -0.00002 2.19890 R16 2.96291 -0.00062 -0.00368 0.00513 0.00145 2.96435 R17 2.93886 0.00059 -0.00343 0.00936 0.00593 2.94479 R18 2.90877 -0.00000 -0.00243 0.00405 0.00162 2.91040 R19 2.90529 -0.00042 -0.00030 -0.00101 -0.00131 2.90397 R20 2.84900 -0.00007 -0.00149 0.00135 -0.00014 2.84886 R21 2.06766 0.00057 -0.00004 0.00074 0.00070 2.06836 R22 2.06212 0.00009 0.00048 -0.00150 -0.00102 2.06110 R23 2.05706 -0.00059 0.00004 -0.00146 -0.00142 2.05564 R24 2.63902 0.00070 -0.00031 0.00091 0.00059 2.63961 R25 2.64422 -0.00006 -0.00054 0.00052 -0.00002 2.64421 R26 2.06039 0.00001 0.00003 -0.00008 -0.00005 2.06033 R27 2.06534 -0.00004 0.00018 -0.00039 -0.00021 2.06512 R28 2.06563 0.00003 0.00020 -0.00064 -0.00044 2.06519 R29 2.62058 0.00007 -0.00004 -0.00023 -0.00028 2.62030 R30 2.63491 -0.00014 -0.00019 0.00032 0.00012 2.63503 R31 2.04634 0.00031 0.00019 -0.00030 -0.00012 2.04622 R32 2.59835 -0.00001 0.00019 -0.00033 -0.00013 2.59821 R33 2.78326 0.00006 -0.00027 -0.00011 -0.00038 2.78288 R34 2.62729 -0.00003 0.00007 -0.00010 -0.00003 2.62727 R35 2.04571 0.00003 -0.00008 -0.00001 -0.00009 2.04562 R36 2.62522 -0.00004 0.00027 -0.00068 -0.00040 2.62481 R37 2.04776 0.00002 -0.00006 0.00004 -0.00002 2.04773 R38 2.04248 -0.00002 0.00004 -0.00025 -0.00020 2.04228 R39 2.04081 -0.00001 0.00004 -0.00002 0.00002 2.04083 R40 2.65662 -0.00003 0.00004 -0.00014 -0.00010 2.65652 R41 2.65731 -0.00006 -0.00006 0.00031 0.00025 2.65756 R42 2.04263 0.00003 0.00002 -0.00005 -0.00003 2.04260 R43 2.62260 -0.00003 -0.00013 0.00032 0.00019 2.62279 R44 2.05031 0.00003 -0.00002 0.00001 -0.00001 2.05030 R45 2.62434 -0.00004 -0.00009 0.00015 0.00006 2.62441 R46 2.04796 -0.00000 0.00007 -0.00011 -0.00004 2.04792 R47 2.65642 0.00000 0.00008 -0.00020 -0.00012 2.65631 R48 2.04970 0.00000 0.00003 -0.00007 -0.00003 2.04966 R49 2.65465 0.00001 0.00000 0.00003 0.00003 2.65468 R50 2.04986 0.00000 0.00003 -0.00006 -0.00003 2.04983 R51 2.70695 0.00003 -0.00015 0.00018 0.00002 2.70697 A1 1.55281 -0.00021 -0.00060 0.00078 0.00019 1.55300 A2 1.87076 0.00070 0.00121 -0.00495 -0.00374 1.86701 A3 2.09259 0.00118 0.00073 -0.00311 -0.00281 2.08978 A4 1.90844 -0.00037 0.00066 -0.00110 -0.00062 1.90782 A5 2.27482 -0.00080 0.00092 -0.00510 -0.00459 2.27023 A6 1.96450 -0.00022 -0.00054 0.00067 0.00013 1.96463 A7 1.78806 0.00022 0.00000 -0.00020 -0.00007 1.78798 A8 1.79059 0.00029 0.00080 -0.00172 -0.00094 1.78965 A9 1.87505 0.00028 -0.00003 0.00014 0.00012 1.87516 A10 1.89633 0.00000 0.00474 -0.01352 -0.00878 1.88755 A11 1.93599 -0.00075 -0.00194 0.00164 -0.00030 1.93570 A12 1.92369 -0.00066 -0.00345 0.00893 0.00547 1.92916 A13 1.90948 -0.00056 0.00031 -0.00174 -0.00145 1.90803 A14 1.92277 0.00163 0.00033 0.00450 0.00483 1.92760 A15 1.94212 -0.00015 -0.00150 0.00353 0.00204 1.94416 A16 1.94907 0.00047 -0.00169 -0.00299 -0.00468 1.94438 A17 1.85145 -0.00014 0.00245 -0.00661 -0.00416 1.84728 A18 1.92924 -0.00041 -0.00162 0.00657 0.00497 1.93420 A19 1.90837 0.00021 0.00130 -0.00107 0.00023 1.90860 A20 1.88062 0.00004 0.00138 -0.00010 0.00125 1.88187 A21 1.93194 0.00117 -0.00073 -0.00248 -0.00322 1.92872 A22 1.89815 0.00011 0.00213 -0.00298 -0.00087 1.89729 A23 1.88426 -0.00100 -0.00121 0.00384 0.00263 1.88689 A24 1.89283 -0.00067 0.00213 -0.00602 -0.00389 1.88893 A25 1.94541 0.00030 -0.00271 0.00916 0.00645 1.95186 A26 1.91074 0.00009 0.00049 -0.00174 -0.00125 1.90949 A27 2.14137 0.00270 0.00096 0.00048 0.00143 2.14281 A28 2.11114 -0.00245 -0.00191 0.00121 -0.00070 2.11044 A29 2.03067 -0.00025 0.00095 -0.00169 -0.00075 2.02992 A30 1.91485 0.00006 -0.00072 0.00032 -0.00040 1.91445 A31 1.92784 0.00003 -0.00008 -0.00121 -0.00128 1.92655 A32 1.92228 -0.00010 0.00004 0.00036 0.00041 1.92269 A33 1.90129 0.00002 0.00025 -0.00031 -0.00006 1.90123 A34 1.90078 -0.00001 0.00032 -0.00005 0.00027 1.90105 A35 1.89638 0.00000 0.00020 0.00089 0.00110 1.89748 A36 1.98207 0.00021 0.00069 -0.00052 0.00018 1.98226 A37 2.11592 -0.00007 -0.00140 0.00535 0.00396 2.11988 A38 2.18504 -0.00014 0.00060 -0.00482 -0.00421 2.18083 A39 2.07947 0.00105 0.00051 0.00034 0.00085 2.08032 A40 2.04223 -0.00085 0.00015 -0.00145 -0.00129 2.04094 A41 2.16146 -0.00019 -0.00066 0.00110 0.00045 2.16191 A42 2.13006 0.00034 -0.00034 0.00065 0.00031 2.13038 A43 2.05501 -0.00038 -0.00058 0.00102 0.00044 2.05545 A44 2.09809 0.00004 0.00093 -0.00167 -0.00074 2.09735 A45 1.99728 0.00005 0.00008 -0.00018 -0.00010 1.99718 A46 2.07161 0.00007 -0.00016 0.00021 0.00004 2.07166 A47 2.21426 -0.00011 0.00006 -0.00002 0.00004 2.21429 A48 2.04663 0.00018 0.00008 -0.00018 -0.00010 2.04653 A49 2.11354 -0.00010 -0.00029 0.00078 0.00050 2.11403 A50 2.12301 -0.00008 0.00021 -0.00060 -0.00039 2.12262 A51 2.07033 -0.00007 -0.00015 0.00023 0.00008 2.07042 A52 2.12542 -0.00006 -0.00033 0.00152 0.00120 2.12661 A53 2.08743 0.00012 0.00048 -0.00176 -0.00128 2.08616 A54 1.93021 0.00002 -0.00086 0.00169 0.00095 1.93116 A55 2.13824 -0.00000 0.00108 -0.00418 -0.00314 2.13509 A56 2.21473 -0.00002 -0.00027 0.00252 0.00220 2.21693 A57 1.92810 0.00016 0.00035 -0.00076 -0.00040 1.92770 A58 2.11032 -0.00019 -0.00059 0.00241 0.00182 2.11214 A59 2.24473 0.00003 0.00025 -0.00165 -0.00140 2.24333 A60 2.06998 0.00000 -0.00012 0.00026 0.00014 2.07012 A61 2.08601 0.00001 -0.00000 -0.00010 -0.00010 2.08591 A62 2.12720 -0.00001 0.00012 -0.00016 -0.00004 2.12716 A63 2.12844 -0.00009 -0.00008 0.00010 0.00001 2.12845 A64 2.08338 0.00008 -0.00005 -0.00021 -0.00026 2.08312 A65 2.07136 0.00001 0.00013 0.00011 0.00024 2.07160 A66 2.00719 -0.00015 -0.00047 0.00090 0.00041 2.00760 A67 2.12251 0.00004 -0.00005 0.00030 0.00025 2.12276 A68 2.15347 0.00010 0.00052 -0.00122 -0.00068 2.15279 A69 2.11067 -0.00000 -0.00010 0.00004 -0.00006 2.11061 A70 2.09879 -0.00001 0.00023 -0.00052 -0.00029 2.09850 A71 2.07368 0.00001 -0.00013 0.00046 0.00033 2.07402 A72 2.10800 0.00001 -0.00002 -0.00019 -0.00022 2.10778 A73 2.07133 0.00001 0.00020 -0.00019 0.00000 2.07134 A74 2.10384 -0.00002 -0.00017 0.00038 0.00021 2.10405 A75 2.09382 0.00001 -0.00002 -0.00018 -0.00020 2.09362 A76 2.10129 -0.00001 -0.00010 0.00033 0.00023 2.10152 A77 2.08807 0.00001 0.00012 -0.00016 -0.00003 2.08803 A78 2.09596 0.00000 -0.00007 -0.00002 -0.00009 2.09586 A79 2.09960 -0.00001 -0.00007 0.00021 0.00013 2.09974 A80 2.08762 0.00000 0.00015 -0.00019 -0.00004 2.08758 A81 2.08655 -0.00003 0.00008 0.00024 0.00033 2.08688 A82 2.09638 0.00002 -0.00004 -0.00011 -0.00015 2.09623 A83 2.10026 0.00001 -0.00004 -0.00013 -0.00018 2.10008 A84 3.14038 -0.00001 -0.00002 -0.00010 -0.00012 3.14026 A85 3.14124 -0.00000 -0.00010 0.00012 0.00002 3.14126 D1 -0.00138 0.00031 0.00390 -0.00187 0.00203 0.00066 D2 -3.12533 0.00023 0.00820 -0.00256 0.00566 -3.11967 D3 0.00291 -0.00035 -0.00487 0.00364 -0.00123 0.00167 D4 3.13723 -0.00016 -0.00264 0.00289 0.00025 3.13747 D5 -2.83315 -0.00002 0.00988 -0.04446 -0.03459 -2.86774 D6 -0.75219 -0.00064 0.00836 -0.04118 -0.03283 -0.78501 D7 1.36384 0.00092 0.01063 -0.04338 -0.03273 1.33111 D8 3.04215 -0.00030 0.01503 -0.05925 -0.04428 2.99787 D9 0.01742 -0.00028 -0.00698 0.01482 0.00786 0.02527 D10 -1.02759 0.00009 0.00419 -0.01926 -0.01511 -1.04270 D11 1.05020 0.00004 0.00769 -0.02997 -0.02231 1.02789 D12 3.12193 -0.00035 0.00878 -0.03155 -0.02280 3.09913 D13 1.96917 0.00016 0.03145 -0.11070 -0.07922 1.88995 D14 -2.23623 0.00010 0.03495 -0.12141 -0.08643 -2.32266 D15 -0.16449 -0.00029 0.03603 -0.12298 -0.08692 -0.25141 D16 -0.02417 0.00032 0.00837 -0.01807 -0.00972 -0.03389 D17 3.11374 0.00023 0.00282 -0.01051 -0.00769 3.10605 D18 -3.03276 0.00015 -0.01667 0.06599 0.04931 -2.98345 D19 0.10515 0.00007 -0.02222 0.07356 0.05134 0.15649 D20 -0.00058 -0.00017 -0.00176 -0.00047 -0.00223 -0.00281 D21 3.12256 -0.00009 -0.00629 0.00037 -0.00590 3.11665 D22 0.00295 -0.00011 -0.00218 0.00344 0.00126 0.00422 D23 -3.13030 0.00001 -0.00024 0.00323 0.00300 -3.12730 D24 -0.00569 0.00017 0.00361 -0.00738 -0.00378 -0.00947 D25 3.13073 0.00011 0.00451 -0.01131 -0.00681 3.12392 D26 0.01913 -0.00019 -0.00569 0.01253 0.00684 0.02597 D27 -3.11858 -0.00010 0.00015 0.00457 0.00471 -3.11387 D28 -0.00817 0.00001 0.00117 -0.00295 -0.00177 -0.00994 D29 3.13870 0.00007 0.00026 0.00106 0.00131 3.14002 D30 -0.89015 0.00037 0.00040 -0.00493 -0.00452 -0.89467 D31 1.27486 0.00007 -0.00404 0.00406 0.00001 1.27487 D32 -2.96403 0.00029 -0.00182 -0.00157 -0.00339 -2.96743 D33 -2.95350 0.00057 -0.00335 0.00628 0.00293 -2.95056 D34 -0.78849 0.00027 -0.00779 0.01527 0.00746 -0.78103 D35 1.25580 0.00048 -0.00558 0.00963 0.00406 1.25986 D36 1.21290 -0.00068 -0.00178 -0.00387 -0.00563 1.20727 D37 -2.90528 -0.00098 -0.00622 0.00512 -0.00110 -2.90638 D38 -0.86098 -0.00077 -0.00400 -0.00051 -0.00451 -0.86549 D39 1.22644 0.00062 -0.00405 0.05898 0.05492 1.28136 D40 -0.85457 0.00020 -0.00755 0.06783 0.06027 -0.79430 D41 -2.95925 0.00034 -0.00787 0.06825 0.06038 -2.89887 D42 -3.00653 0.00059 -0.00329 0.05628 0.05299 -2.95354 D43 1.19566 0.00017 -0.00678 0.06513 0.05833 1.25398 D44 -0.90903 0.00030 -0.00710 0.06554 0.05844 -0.85059 D45 -0.89768 0.00052 -0.00491 0.06281 0.05792 -0.83976 D46 -2.97869 0.00010 -0.00840 0.07166 0.06326 -2.91543 D47 1.19982 0.00024 -0.00872 0.07207 0.06337 1.26319 D48 -2.99591 -0.00119 -0.04000 -0.01153 -0.05153 -3.04744 D49 0.14449 -0.00090 -0.04134 -0.00222 -0.04356 0.10093 D50 1.22182 -0.00073 -0.03898 -0.01162 -0.05060 1.17122 D51 -1.92097 -0.00045 -0.04032 -0.00230 -0.04262 -1.96359 D52 -0.89552 -0.00059 -0.03511 -0.02444 -0.05955 -0.95507 D53 2.24488 -0.00031 -0.03646 -0.01512 -0.05158 2.19330 D54 1.11764 0.00013 -0.00247 0.00317 0.00069 1.11833 D55 -0.97857 0.00006 -0.00227 0.00411 0.00184 -0.97674 D56 -3.07345 0.00010 -0.00250 0.00353 0.00103 -3.07242 D57 -1.05856 -0.00006 0.00196 -0.00033 0.00163 -1.05694 D58 3.12841 -0.00014 0.00216 0.00061 0.00277 3.13118 D59 1.03354 -0.00010 0.00193 0.00004 0.00196 1.03550 D60 -3.12609 0.00001 0.00044 -0.00350 -0.00306 -3.12915 D61 1.06088 -0.00007 0.00064 -0.00256 -0.00192 1.05896 D62 -1.03399 -0.00002 0.00041 -0.00314 -0.00272 -1.03672 D63 1.88102 0.00014 0.01844 -0.06233 -0.04389 1.83713 D64 -1.24079 0.00005 0.02327 -0.06316 -0.03989 -1.28068 D65 -2.22993 -0.00002 0.01410 -0.05507 -0.04098 -2.27091 D66 0.93145 -0.00011 0.01892 -0.05590 -0.03699 0.89446 D67 -0.14557 0.00002 0.01558 -0.05262 -0.03704 -0.18261 D68 3.01581 -0.00007 0.02041 -0.05346 -0.03304 2.98277 D69 0.00046 -0.00032 -0.00345 0.00306 -0.00039 0.00007 D70 3.13407 0.00013 -0.00063 0.00246 0.00184 3.13590 D71 -3.13999 -0.00058 -0.00216 -0.00585 -0.00802 3.13518 D72 -0.00638 -0.00014 0.00067 -0.00646 -0.00579 -0.01217 D73 -3.13674 -0.00011 0.00105 -0.00347 -0.00241 -3.13915 D74 0.01233 -0.00031 -0.00100 -0.00352 -0.00452 0.00781 D75 0.00373 0.00016 -0.00021 0.00528 0.00507 0.00880 D76 -3.13039 -0.00004 -0.00227 0.00523 0.00296 -3.12742 D77 3.13776 0.00048 0.00208 0.00296 0.00504 -3.14038 D78 -0.00160 0.00038 0.00169 0.00229 0.00399 0.00239 D79 0.00400 0.00003 -0.00069 0.00355 0.00286 0.00685 D80 -3.13536 -0.00007 -0.00108 0.00288 0.00180 -3.13356 D81 0.00104 -0.00008 -0.00018 -0.00142 -0.00160 -0.00057 D82 3.14154 -0.00010 -0.00070 -0.00079 -0.00149 3.14005 D83 3.13497 0.00013 0.00192 -0.00136 0.00056 3.13553 D84 -0.00771 0.00011 0.00140 -0.00073 0.00068 -0.00704 D85 -0.00393 0.00034 0.00508 -0.00477 0.00031 -0.00362 D86 -3.13754 0.00013 0.00264 -0.00397 -0.00133 -3.13887 D87 3.12852 0.00021 0.00295 -0.00455 -0.00159 3.12692 D88 -0.00509 -0.00000 0.00051 -0.00374 -0.00324 -0.00832 D89 -3.02106 -0.00001 -0.01030 0.03052 0.02022 -3.00085 D90 0.12461 -0.00002 -0.01056 0.03183 0.02127 0.14588 D91 0.13002 0.00013 -0.00809 0.03028 0.02219 0.15221 D92 -3.00749 0.00012 -0.00835 0.03159 0.02324 -2.98425 D93 3.14123 -0.00000 0.00013 -0.00055 -0.00041 3.14082 D94 0.00125 0.00006 0.00026 0.00077 0.00103 0.00227 D95 -0.00261 0.00010 0.00052 0.00013 0.00065 -0.00195 D96 3.14060 0.00016 0.00064 0.00145 0.00209 -3.14050 D97 3.13956 0.00003 0.00028 -0.00044 -0.00016 3.13940 D98 -0.00365 -0.00003 0.00016 -0.00177 -0.00161 -0.00526 D99 -0.00097 0.00004 0.00079 -0.00106 -0.00027 -0.00124 D100 3.13900 -0.00002 0.00067 -0.00239 -0.00172 3.13728 D101 -3.13257 0.00000 -0.00060 0.00237 0.00177 -3.13080 D102 0.01894 0.00001 -0.00125 0.00455 0.00329 0.02223 D103 0.00497 0.00001 -0.00035 0.00107 0.00072 0.00569 D104 -3.12671 0.00002 -0.00100 0.00324 0.00225 -3.12446 D105 3.13339 -0.00000 0.00047 -0.00206 -0.00159 3.13179 D106 -0.00388 -0.00002 -0.00007 -0.00044 -0.00051 -0.00439 D107 -0.00426 -0.00001 0.00022 -0.00080 -0.00057 -0.00484 D108 -3.14152 -0.00003 -0.00032 0.00082 0.00050 -3.14102 D109 -0.00236 -0.00000 0.00024 -0.00063 -0.00040 -0.00276 D110 -3.13957 0.00000 -0.00013 0.00045 0.00033 -3.13924 D111 3.12946 -0.00001 0.00088 -0.00278 -0.00191 3.12756 D112 -0.00775 -0.00001 0.00051 -0.00170 -0.00119 -0.00893 D113 0.00095 0.00001 0.00002 0.00009 0.00011 0.00106 D114 -3.13911 -0.00000 -0.00018 0.00059 0.00041 -3.13870 D115 3.13813 0.00003 0.00057 -0.00156 -0.00099 3.13715 D116 -0.00192 0.00002 0.00037 -0.00106 -0.00069 -0.00261 D117 -0.00104 -0.00000 0.00001 -0.00009 -0.00008 -0.00112 D118 -3.14099 0.00000 -0.00015 0.00039 0.00024 -3.14075 D119 3.13620 -0.00001 0.00037 -0.00117 -0.00080 3.13541 D120 -0.00375 -0.00000 0.00021 -0.00069 -0.00047 -0.00422 D121 0.00174 0.00000 -0.00013 0.00036 0.00022 0.00196 D122 -3.14150 -0.00000 0.00002 -0.00012 -0.00010 3.14158 D123 -3.14138 0.00001 0.00006 -0.00014 -0.00008 -3.14145 D124 -0.00143 0.00000 0.00022 -0.00062 -0.00040 -0.00183 Item Value Threshold Converged? Maximum Force 0.002704 0.000002 NO RMS Force 0.000398 0.000001 NO Maximum Displacement 0.412978 0.000006 NO RMS Displacement 0.070360 0.000004 NO Predicted change in Energy=-2.350911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.717617 -1.627737 2.615596 2 9 0 -3.531450 -0.966523 1.771070 3 9 0 -7.007630 -0.909615 -1.387296 4 8 0 -0.795643 0.277523 -1.275622 5 7 0 -2.121087 2.004005 0.762848 6 7 0 1.568038 -1.089317 0.243334 7 7 0 -1.895644 2.746134 -0.356075 8 7 0 -3.761539 3.468138 0.710941 9 7 0 8.669866 0.907079 -1.688183 10 6 0 -1.499652 -0.208983 -0.151398 11 6 0 -0.869018 -1.592138 0.235775 12 6 0 -1.326350 0.815097 1.010314 13 6 0 -2.991898 -0.403167 -0.479192 14 6 0 -0.784287 -2.529287 -0.979161 15 6 0 0.485367 -1.419675 0.875002 16 6 0 -3.935954 -0.769529 0.482913 17 6 0 -3.471058 -0.224661 -1.781671 18 6 0 2.660246 -0.972392 1.086208 19 6 0 -5.285079 -0.944119 0.214497 20 6 0 -4.817294 -0.391414 -2.104452 21 6 0 -3.248256 2.436129 1.365160 22 6 0 2.388071 -1.231018 2.408866 23 6 0 -5.704298 -0.746514 -1.096272 24 6 0 3.958969 -0.583690 0.510976 25 6 0 -2.903788 3.611544 -0.333623 26 6 0 5.143913 -0.605466 1.267028 27 6 0 4.022452 -0.171611 -0.832118 28 6 0 6.354658 -0.222510 0.706875 29 6 0 5.229729 0.212328 -1.401127 30 6 0 6.407334 0.191327 -0.635450 31 6 0 7.655392 0.586258 -1.217122 32 1 0 -1.539426 -2.027343 0.983535 33 1 0 -0.274942 1.101046 1.059031 34 1 0 -1.631949 0.397164 1.967000 35 1 0 -0.107649 -2.106886 -1.722434 36 1 0 -1.771257 -2.657588 -1.430465 37 1 0 -0.408291 -3.508914 -0.673739 38 1 0 -1.010046 1.226909 -1.357351 39 1 0 -2.756981 0.046479 -2.549173 40 1 0 -5.979878 -1.221793 0.996766 41 1 0 -5.184830 -0.250902 -3.114103 42 1 0 -3.641555 1.970664 2.257705 43 1 0 3.062303 -1.204807 3.252098 44 1 0 -3.014610 4.372443 -1.093290 45 1 0 5.126405 -0.934241 2.300838 46 1 0 3.108740 -0.154404 -1.414583 47 1 0 7.264190 -0.244646 1.297379 48 1 0 5.269646 0.531439 -2.437079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.382350 0.000000 3 F 8.730309 4.697057 0.000000 4 O 4.589287 4.279559 6.325389 0.000000 5 N 4.967944 3.439429 6.081990 2.982097 0.000000 6 N 2.576964 5.324831 8.731170 3.124494 4.842332 7 N 5.898365 4.580877 6.368699 2.854751 1.361458 8 N 7.046878 4.565417 5.839899 4.787796 2.199423 9 N 9.390744 12.819864 15.785272 9.495389 11.120048 10 C 3.819084 2.897923 5.688247 1.412868 2.473730 11 C 2.860459 3.136410 6.386138 2.405273 3.844181 12 C 3.566815 2.935198 6.403132 2.407517 1.451327 13 C 4.983752 2.381631 4.148162 2.433346 2.845250 14 C 3.998848 4.189619 6.443595 2.822446 5.037099 15 C 1.768304 4.140423 7.843670 3.024343 4.304389 16 C 5.190432 1.364470 3.598958 3.748375 3.326349 17 C 6.232943 3.629872 3.623815 2.768776 3.641970 18 C 2.557795 6.229459 9.979479 4.368489 5.641334 19 C 6.501152 2.344918 2.352470 4.885478 4.359239 20 C 7.378522 4.123569 2.362291 4.160302 4.607490 21 C 5.814357 3.438460 5.736106 4.201026 1.349082 22 C 1.729318 5.959653 10.138705 5.097762 5.788545 23 C 7.469639 3.604348 1.345352 5.017540 4.884780 24 C 4.003227 7.605312 11.134449 5.151694 6.612616 25 C 7.018727 5.077636 6.196178 4.055531 2.097391 26 C 4.738752 8.697491 12.441783 6.520972 7.735875 27 C 4.992892 8.029315 11.068676 4.859265 6.709716 28 C 6.115072 9.971017 13.542836 7.436876 8.763490 29 C 6.314987 9.392059 12.288690 6.027032 7.869396 30 C 6.800821 10.291325 13.481046 7.231883 8.830345 31 C 8.229473 11.682716 14.740109 8.456875 10.075209 32 H 2.813815 2.390336 6.063944 3.312011 4.079069 33 H 3.294590 3.922587 7.440186 2.529808 2.076370 34 H 3.168811 2.346516 6.469692 3.350868 2.066683 35 H 4.441751 5.022690 7.011100 2.521584 5.208645 36 H 4.860627 4.025892 5.520587 3.096881 5.163666 37 H 3.953002 4.711153 7.128590 3.853493 5.948927 38 H 5.188268 4.577733 6.366840 0.976719 2.516651 39 H 6.445981 4.504495 4.509112 2.349928 3.899455 40 H 6.902307 2.580603 2.614858 5.855595 5.034954 41 H 8.340503 5.206793 2.595836 4.787922 5.431562 42 H 5.663828 2.979262 5.736941 4.842555 2.132494 43 H 2.466081 6.762233 11.091198 6.130359 6.584860 44 H 7.980446 6.080810 6.628030 4.661054 3.138969 45 H 4.474083 8.674107 12.682182 7.023538 7.970247 46 H 4.912283 7.409456 10.144557 3.930659 6.062262 47 H 6.819697 10.830112 14.537349 8.476669 9.665691 48 H 7.135302 9.869736 12.406054 6.180711 8.187241 6 7 8 9 10 6 N 0.000000 7 N 5.202601 0.000000 8 N 7.028047 2.267461 0.000000 9 N 7.625767 10.806786 12.917224 0.000000 10 C 3.215823 2.988547 4.402383 10.345356 0.000000 11 C 2.488398 4.497204 5.847978 10.046791 1.568668 12 C 3.548596 2.433109 3.613640 10.354453 1.558316 13 C 4.667532 3.336919 4.122592 11.797252 1.540115 14 C 3.016859 5.427100 6.905764 10.084261 2.565297 15 C 1.296270 4.953658 6.477179 8.886491 2.541569 16 C 5.518477 4.150500 4.247380 12.900829 2.579173 17 C 5.499160 3.652380 4.464779 12.193918 2.558218 18 C 1.384568 6.055059 7.816550 6.880784 4.406724 19 C 6.854716 5.042994 4.694213 14.205197 3.873469 20 C 6.838978 4.630018 4.892565 13.555916 3.854147 21 C 6.073216 2.210953 1.325332 12.397683 3.514852 22 C 2.319927 6.466285 7.923554 7.798604 4.765910 23 C 7.402629 5.220376 4.980323 14.481068 4.342899 24 C 2.458423 6.790876 8.721441 5.408442 5.511414 25 C 6.513692 1.328831 1.359197 11.962376 4.074460 26 C 3.750860 7.963859 9.808698 4.842872 6.804858 27 C 2.832478 6.615414 8.730368 4.847152 5.564028 28 C 4.886507 8.832337 10.768395 3.517451 7.901075 29 C 4.219776 7.634346 9.793061 3.521310 6.857397 30 C 5.082430 8.691635 10.768298 2.596074 7.931896 31 C 6.480460 9.829992 11.931847 1.163608 9.251108 32 H 3.329283 4.970667 5.934004 10.953473 2.143850 33 H 2.976512 2.708415 4.228552 9.359188 2.163615 34 H 3.926903 3.314192 3.942552 10.942932 2.207380 35 H 2.776259 5.349361 7.095993 9.280621 2.829817 36 H 4.051168 5.510898 6.787588 11.035865 2.775869 37 H 3.255971 6.437294 7.863896 10.146084 3.514748 38 H 3.817539 2.023581 4.107512 9.690843 1.937994 39 H 5.271994 3.583255 4.831690 11.491509 2.719460 40 H 7.586583 5.852828 5.195976 15.045134 4.734606 41 H 7.587920 5.235235 5.521591 13.975935 4.728626 42 H 6.368754 3.237500 2.156224 12.971983 3.891322 43 H 3.361373 7.294524 8.652093 7.766029 5.778139 44 H 7.253829 2.107238 2.151958 12.202034 4.916474 45 H 4.113313 8.361430 10.045111 5.644366 7.102400 46 H 2.448777 5.880256 8.052416 5.668133 4.778691 47 H 5.854113 9.776565 11.648836 3.495136 8.882857 48 H 4.849058 7.783111 10.004825 3.501921 7.183032 11 12 13 14 15 11 C 0.000000 12 C 2.569794 0.000000 13 C 2.536030 2.544964 0.000000 14 C 1.536717 3.928963 3.105464 0.000000 15 C 1.507552 2.880075 3.867622 2.506228 0.000000 16 C 3.184943 3.098261 1.396821 3.894537 4.486034 17 C 3.565206 3.670974 1.399253 3.629609 4.913173 18 C 3.682801 4.369648 5.892472 4.307491 2.230419 19 C 4.463405 4.404509 2.456118 4.918812 5.827562 20 C 4.744185 4.831575 2.444111 4.701269 6.168686 21 C 4.812818 2.539170 3.395431 6.018500 5.389566 22 C 3.932093 4.465362 6.162003 4.819552 2.451247 23 C 5.086193 5.103210 2.802818 5.234358 6.530775 24 C 4.939854 5.490040 7.023359 5.338944 3.591280 25 C 5.616298 3.480602 4.018315 6.528308 6.185492 26 C 6.179996 6.629345 8.323559 6.624954 4.745385 27 C 5.204303 5.742633 7.027039 5.355837 4.121030 28 C 7.367449 7.756712 9.423242 7.689503 5.992499 29 C 6.567363 7.011458 8.296020 6.622906 5.509370 30 C 7.542219 7.931424 9.419310 7.696706 6.320323 31 C 8.917504 9.256648 10.718595 8.999523 7.733693 32 H 1.094530 2.850541 2.624346 2.162027 2.116797 33 H 2.878179 1.090688 3.465637 4.194399 2.639313 34 H 2.745273 1.087799 2.910987 4.238220 2.996063 35 H 2.163153 4.182239 3.573123 1.090282 2.751472 36 H 2.173839 4.267890 2.734465 1.092816 3.455424 37 H 2.171064 4.730321 4.044569 1.092851 2.749935 38 H 3.241136 2.423937 2.712203 3.781931 3.771480 39 H 3.742380 3.912471 2.131241 3.604307 4.938361 40 H 5.180460 5.079806 3.431709 5.710342 6.469419 41 H 5.625551 5.747611 3.431456 5.395720 7.030655 42 H 4.946586 2.872541 3.680724 6.236252 5.517042 43 H 4.970263 5.325963 7.156710 5.869758 3.512457 44 H 6.476589 4.464312 4.814985 7.254050 7.047882 45 H 6.375139 6.809088 8.597525 6.945418 4.879332 46 H 4.540189 5.146851 6.176943 4.580973 3.704753 47 H 8.312148 8.660418 10.410028 8.670652 6.892861 48 H 7.024024 7.447962 8.541658 6.938564 6.137267 16 17 18 19 20 16 C 0.000000 17 C 2.375152 0.000000 18 C 6.626837 6.810046 0.000000 19 C 1.386603 2.791590 7.993052 0.000000 20 C 2.759382 1.394397 8.150549 2.429368 0.000000 21 C 3.395222 4.126983 6.826875 4.110809 4.742898 22 C 6.626881 7.273427 1.374915 7.985912 8.543550 23 C 2.370948 2.393629 8.647533 1.390290 1.388992 24 C 7.897160 7.783986 1.472638 9.255822 9.159706 25 C 4.574483 4.139458 7.347575 5.169627 4.777134 26 C 9.115138 9.146437 2.517128 10.487440 10.518477 27 C 8.088451 7.553619 2.485323 9.397995 8.933547 28 C 10.307574 10.135954 3.788785 11.672473 11.521484 29 C 9.408687 8.720061 3.767312 10.700878 10.089690 30 C 10.447850 9.953366 4.284742 11.778122 11.335335 31 C 11.793540 11.170237 5.717185 13.109057 12.542372 32 H 2.752465 3.824556 4.331364 3.974256 4.791278 33 H 4.151382 4.476857 3.593774 5.476990 5.733064 34 H 2.978611 4.221554 4.590688 4.267982 5.229244 35 H 4.616059 3.854712 4.103266 5.648851 5.026882 36 H 3.451333 2.988612 5.367657 4.241324 3.855924 37 H 4.613728 4.625405 4.352847 5.581237 5.586149 38 H 3.991651 2.888544 4.927367 5.045788 4.203840 39 H 3.354012 1.082813 6.603064 3.874331 2.152769 40 H 2.155508 3.874037 8.644186 1.082494 3.414482 41 H 3.842810 2.170962 8.927954 3.401496 1.083615 42 H 3.277989 4.600551 7.053132 3.920692 5.098056 43 H 7.538796 8.305680 2.215118 8.886719 9.562546 44 H 5.456479 4.670715 8.094533 5.927155 5.192922 45 H 9.244367 9.543938 2.749312 10.618470 10.889370 46 H 7.321651 6.590405 2.669121 8.586836 7.959529 47 H 11.241979 11.168102 4.665888 12.615311 12.552141 48 H 9.744842 8.797793 4.635087 10.982274 10.134528 21 22 23 24 25 21 C 0.000000 22 C 6.804812 0.000000 23 C 4.713810 8.832166 0.000000 24 C 7.860854 2.547301 9.797371 0.000000 25 C 2.094307 7.679545 5.236140 8.087692 0.000000 26 C 8.926894 3.047914 11.103547 1.405768 9.225548 27 C 8.030662 3.781206 9.747305 1.406321 7.907816 28 C 9.985872 4.432569 12.204275 2.430669 10.074791 29 C 9.190966 4.967324 10.980221 2.429941 8.879658 30 C 10.112961 5.238836 12.156624 2.812372 9.924009 31 C 11.356925 6.647928 13.426548 4.244837 11.019492 32 H 4.794614 4.253344 4.828278 5.704366 5.949238 33 H 3.273646 3.788431 6.126721 4.589630 3.892674 34 H 2.670587 4.359677 5.222610 5.860072 4.152430 35 H 6.327372 4.905446 5.793546 4.883198 6.515185 36 H 5.995248 5.837428 4.385510 6.395758 6.464341 37 H 6.896814 4.744566 5.988078 5.388268 7.552754 38 H 3.726106 5.636753 5.098879 5.608923 3.212595 39 H 4.612352 7.258492 3.380301 7.407132 4.199989 40 H 4.580160 8.486264 2.163941 9.971151 5.881616 41 H 5.570839 9.424045 2.141756 9.841798 5.277567 42 H 1.080730 6.828616 4.784049 8.206324 3.154642 43 H 7.525962 1.079961 9.796512 2.950178 8.464565 44 H 3.138133 8.535387 5.782573 8.704466 1.080900 45 H 9.075782 2.756487 11.352520 2.165502 9.596277 46 H 7.406027 4.036981 8.838639 2.148243 7.176442 47 H 10.849086 5.097536 13.197087 3.414362 10.996278 48 H 9.520479 5.907022 11.129167 3.413563 8.984241 26 27 28 29 30 26 C 0.000000 27 C 2.419157 0.000000 28 C 1.387922 2.794686 0.000000 29 C 2.791989 1.388776 2.428625 0.000000 30 C 2.418787 2.420343 1.405657 1.404797 0.000000 31 C 3.728100 3.731065 2.459223 2.461204 1.432467 32 H 6.838796 6.137983 8.102501 7.518258 8.408008 33 H 5.685019 4.864534 6.769594 6.094555 6.953536 34 H 6.885313 6.334888 8.109118 7.645983 8.452525 35 H 6.226560 4.647116 7.156383 5.828343 6.993448 36 H 7.701120 6.332864 8.748046 7.566444 8.696994 37 H 6.559235 5.549248 7.644869 6.794409 7.755384 38 H 6.936582 5.249548 7.784645 6.321873 7.524034 39 H 8.798441 6.996896 9.679678 8.070505 9.363119 40 H 11.144131 10.222246 12.378343 11.552571 12.573944 41 H 11.225104 9.486189 12.155675 10.564653 11.862442 42 H 9.208818 8.536588 10.350814 9.755945 10.607382 43 H 2.938165 4.320902 4.275824 5.325271 5.315209 44 H 9.844398 8.380744 10.589493 9.239613 10.318157 45 H 1.084971 3.408185 2.134452 3.876834 3.395507 46 H 3.396531 1.083712 3.878299 2.152503 3.406949 47 H 2.150973 3.879298 1.084636 3.410248 2.158727 48 H 3.876696 2.150738 3.410299 1.084722 2.157748 31 32 33 34 35 31 C 0.000000 32 H 9.809102 0.000000 33 H 8.266564 3.375121 0.000000 34 H 9.819831 2.618014 1.778011 0.000000 35 H 8.232446 3.062447 4.249161 4.712290 0.000000 36 H 9.971447 2.505664 4.750145 4.570961 1.776544 37 H 9.060280 2.494209 4.926663 4.871169 1.776465 38 H 8.690219 4.043531 2.528858 3.482319 3.473009 39 H 10.511101 4.273548 4.504639 4.667387 3.512754 40 H 13.931653 4.512948 6.160013 4.739922 6.531502 41 H 13.006562 5.765010 6.584057 6.233823 5.582041 42 H 11.900084 4.693241 3.677925 2.568838 6.704954 43 H 6.654195 5.196042 4.611258 5.123845 5.967270 44 H 11.322521 6.888152 4.779153 5.203842 7.129372 45 H 4.591703 6.882112 5.904153 6.896334 6.705007 46 H 4.610815 5.555567 4.375411 5.849227 3.775197 47 H 2.676967 8.987779 7.661998 8.944362 8.181150 48 H 2.680128 8.038124 6.579490 8.188159 6.032145 36 37 38 39 40 36 H 0.000000 37 H 1.776251 0.000000 38 H 3.959053 4.822597 0.000000 39 H 3.087902 4.655579 2.421908 0.000000 40 H 5.066109 6.250128 6.019738 4.956739 0.000000 41 H 4.503249 6.275774 4.764339 2.510384 4.298136 42 H 6.206555 7.005222 4.532840 5.252717 4.153252 43 H 6.884785 5.724170 6.613946 8.311711 9.319220 44 H 7.147093 8.311721 3.739304 4.571644 6.667580 45 H 8.029338 6.790427 7.463842 9.307642 11.186278 46 H 5.484573 4.916410 4.344617 5.977820 9.463451 47 H 9.741803 8.567830 8.813401 10.737998 13.283469 48 H 7.794708 7.188378 6.409681 8.042045 11.891884 41 42 43 44 45 41 H 0.000000 42 H 6.014430 0.000000 43 H 10.462009 7.484260 0.000000 44 H 5.492618 4.170224 9.322928 0.000000 45 H 11.666623 9.236744 2.288803 10.293548 0.000000 46 H 8.466462 7.972960 4.783661 7.621744 4.299240 47 H 13.207547 11.169830 4.732726 11.518965 2.460203 48 H 10.505545 10.174569 6.344576 9.229733 4.961511 46 47 48 46 H 0.000000 47 H 4.962927 0.000000 48 H 2.487045 4.304264 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2875598 0.0621139 0.0597366 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.0120288967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3099.9528262564 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.82D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= -0.001142 -0.003435 0.000227 Rot= 0.999999 0.001703 0.000149 0.000214 Ang= 0.20 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48311771 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000534955 -0.000731292 0.000346054 2 9 0.000776786 0.000954769 -0.000194572 3 9 0.000056840 0.000022945 0.000021033 4 8 -0.000829810 -0.000538597 -0.000515362 5 7 -0.000703819 -0.000584481 -0.000650585 6 7 0.000649150 0.000458989 0.000094768 7 7 0.000245390 0.001294100 -0.000354637 8 7 0.000241015 -0.000999865 0.000068873 9 7 0.000028411 0.000013087 -0.000012491 10 6 -0.000360759 0.000176706 -0.000183594 11 6 -0.000960676 0.001336416 0.001361310 12 6 -0.000860275 -0.001502564 -0.000715196 13 6 0.000696134 -0.000764667 0.000224086 14 6 0.000331445 0.001080346 -0.000011219 15 6 0.000424300 -0.000260528 -0.000878972 16 6 0.000066928 -0.000113082 0.000296486 17 6 -0.000092884 0.000189775 0.000072089 18 6 -0.000599778 -0.000698554 -0.000276130 19 6 -0.000028331 -0.000029746 -0.000230314 20 6 -0.000010478 0.000044384 -0.000067726 21 6 -0.000277041 0.000710474 0.000866356 22 6 -0.000389074 0.000385387 -0.000314046 23 6 -0.000102011 -0.000110248 0.000142949 24 6 0.000135215 0.000106381 -0.000203697 25 6 0.000440776 -0.000163510 -0.000020475 26 6 0.000049917 -0.000039798 -0.000044532 27 6 0.000125759 0.000104440 0.000203486 28 6 -0.000137108 -0.000029762 0.000002851 29 6 -0.000119098 -0.000034847 0.000057802 30 6 0.000061275 0.000001065 -0.000032985 31 6 0.000006702 -0.000000556 -0.000008333 32 1 0.000340767 -0.000117781 0.000096111 33 1 0.000496550 -0.000428020 0.000145659 34 1 -0.000957164 -0.000158259 0.000609386 35 1 0.000054790 -0.000177888 -0.000106001 36 1 -0.000004426 -0.000107951 0.000023794 37 1 0.000067123 -0.000087741 0.000086899 38 1 0.000570859 0.000318844 -0.000051169 39 1 0.000133202 0.000026403 -0.000172769 40 1 0.000039990 -0.000033771 0.000082911 41 1 0.000218904 0.000059347 -0.000091033 42 1 -0.000120011 0.000404695 0.000263260 43 1 -0.000268507 0.000202157 0.000194183 44 1 0.000018054 -0.000032769 -0.000114042 45 1 -0.000012234 -0.000036737 0.000039854 46 1 0.000032975 -0.000102940 -0.000062028 47 1 -0.000004779 -0.000009577 0.000026077 48 1 -0.000005952 0.000004816 -0.000014372 ------------------------------------------------------------------- Cartesian Forces: Max 0.001502564 RMS 0.000429276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001773631 RMS 0.000379267 Search for a local minimum. Step number 6 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= 6.43D-05 DEPred=-2.35D-04 R=-2.73D-01 Trust test=-2.73D-01 RLast= 3.03D-01 DXMaxT set to 1.20D-01 ITU= -1 -1 1 0 0 0 Eigenvalues --- 0.00222 0.00243 0.00302 0.00622 0.00733 Eigenvalues --- 0.00909 0.01090 0.01167 0.01369 0.01418 Eigenvalues --- 0.01654 0.01655 0.01695 0.01735 0.01788 Eigenvalues --- 0.01977 0.02015 0.02019 0.02085 0.02092 Eigenvalues --- 0.02112 0.02119 0.02130 0.02131 0.02142 Eigenvalues --- 0.02164 0.02169 0.02190 0.02196 0.02227 Eigenvalues --- 0.02228 0.02239 0.02307 0.02341 0.02430 Eigenvalues --- 0.02510 0.02552 0.02573 0.03908 0.04679 Eigenvalues --- 0.04739 0.05239 0.05533 0.05588 0.05650 Eigenvalues --- 0.05844 0.06595 0.07686 0.09228 0.12958 Eigenvalues --- 0.15962 0.15982 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16009 0.16022 0.16346 0.16858 Eigenvalues --- 0.17425 0.18266 0.19182 0.22000 0.22417 Eigenvalues --- 0.22964 0.23186 0.23206 0.23510 0.23706 Eigenvalues --- 0.23996 0.24230 0.24689 0.24799 0.24979 Eigenvalues --- 0.24999 0.25000 0.25000 0.25004 0.25155 Eigenvalues --- 0.26077 0.26645 0.28241 0.28507 0.29044 Eigenvalues --- 0.30508 0.31366 0.32308 0.33590 0.34419 Eigenvalues --- 0.34486 0.34535 0.34730 0.34789 0.35242 Eigenvalues --- 0.35387 0.35427 0.35440 0.35533 0.35561 Eigenvalues --- 0.35609 0.35645 0.35864 0.35879 0.36019 Eigenvalues --- 0.36149 0.40195 0.40589 0.41112 0.41849 Eigenvalues --- 0.42456 0.43284 0.44419 0.44680 0.44756 Eigenvalues --- 0.46101 0.46422 0.46668 0.46907 0.47105 Eigenvalues --- 0.47336 0.47567 0.47629 0.48215 0.50361 Eigenvalues --- 0.52146 0.52434 0.53991 0.55986 0.57156 Eigenvalues --- 0.60485 0.65119 1.25381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.04961690D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38159 0.28260 0.05928 0.27652 0.00000 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.05688459 RMS(Int)= 0.00070184 Iteration 2 RMS(Cart)= 0.00140636 RMS(Int)= 0.00003202 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00003201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34161 0.00022 0.00062 0.00000 0.00062 3.34223 R2 3.26794 -0.00058 -0.00108 0.00000 -0.00108 3.26686 R3 2.57848 -0.00009 -0.00026 0.00000 -0.00026 2.57821 R4 2.54235 -0.00006 0.00015 0.00000 0.00015 2.54250 R5 2.66993 0.00025 -0.00136 0.00000 -0.00136 2.66857 R6 1.84573 0.00019 -0.00006 0.00000 -0.00006 1.84567 R7 2.57278 0.00081 -0.00018 0.00000 -0.00022 2.57256 R8 2.74261 0.00059 0.00065 0.00000 0.00065 2.74326 R9 2.54939 0.00065 -0.00021 0.00000 -0.00026 2.54914 R10 2.44960 0.00031 -0.00007 0.00000 -0.00007 2.44953 R11 2.61645 -0.00053 -0.00088 0.00000 -0.00088 2.61557 R12 2.51113 -0.00060 -0.00082 0.00000 -0.00079 2.51033 R13 2.50451 -0.00063 -0.00037 0.00000 -0.00037 2.50415 R14 2.56851 0.00021 0.00010 0.00000 0.00015 2.56866 R15 2.19890 0.00003 -0.00001 0.00000 -0.00001 2.19889 R16 2.96435 -0.00084 -0.00398 0.00000 -0.00398 2.96038 R17 2.94479 -0.00105 -0.00648 0.00000 -0.00648 2.93831 R18 2.91040 -0.00175 -0.00295 0.00000 -0.00295 2.90745 R19 2.90397 -0.00040 0.00048 0.00000 0.00048 2.90446 R20 2.84886 0.00001 -0.00117 0.00000 -0.00117 2.84769 R21 2.06836 -0.00010 -0.00038 0.00000 -0.00038 2.06798 R22 2.06110 0.00037 0.00097 0.00000 0.00097 2.06207 R23 2.05564 0.00087 0.00088 0.00000 0.00088 2.05652 R24 2.63961 -0.00108 -0.00072 0.00000 -0.00072 2.63889 R25 2.64421 -0.00017 -0.00041 0.00000 -0.00041 2.64379 R26 2.06033 0.00004 0.00006 0.00000 0.00006 2.06039 R27 2.06512 0.00001 0.00025 0.00000 0.00025 2.06537 R28 2.06519 0.00013 0.00040 0.00000 0.00040 2.06559 R29 2.62030 -0.00004 0.00011 0.00000 0.00011 2.62040 R30 2.63503 -0.00011 -0.00021 0.00000 -0.00021 2.63482 R31 2.04622 0.00022 0.00020 0.00000 0.00020 2.04641 R32 2.59821 -0.00003 0.00023 0.00000 0.00023 2.59845 R33 2.78288 0.00016 -0.00000 0.00000 -0.00000 2.78288 R34 2.62727 0.00022 0.00009 0.00000 0.00009 2.62735 R35 2.04562 0.00004 -0.00001 0.00000 -0.00001 2.04560 R36 2.62481 0.00044 0.00047 0.00000 0.00047 2.62528 R37 2.04773 0.00002 -0.00004 0.00000 -0.00004 2.04770 R38 2.04228 0.00009 0.00016 0.00000 0.00016 2.04244 R39 2.04083 -0.00001 0.00002 0.00000 0.00002 2.04085 R40 2.65652 -0.00004 0.00009 0.00000 0.00009 2.65660 R41 2.65756 -0.00015 -0.00018 0.00000 -0.00018 2.65738 R42 2.04260 0.00006 0.00003 0.00000 0.00003 2.04264 R43 2.62279 -0.00009 -0.00021 0.00000 -0.00021 2.62259 R44 2.05030 0.00005 -0.00001 0.00000 -0.00001 2.05029 R45 2.62441 -0.00008 -0.00011 0.00000 -0.00011 2.62430 R46 2.04792 0.00000 0.00008 0.00000 0.00008 2.04800 R47 2.65631 0.00003 0.00013 0.00000 0.00013 2.65643 R48 2.04966 0.00001 0.00004 0.00000 0.00004 2.04971 R49 2.65468 0.00002 -0.00001 0.00000 -0.00001 2.65467 R50 2.04983 0.00002 0.00004 0.00000 0.00004 2.04987 R51 2.70697 0.00004 -0.00013 0.00000 -0.00013 2.70684 A1 1.55300 -0.00025 -0.00060 0.00000 -0.00060 1.55240 A2 1.86701 0.00073 0.00294 0.00000 0.00294 1.86995 A3 2.08978 -0.00012 0.00167 0.00000 0.00200 2.09178 A4 1.90782 0.00003 0.00115 0.00000 0.00131 1.90913 A5 2.27023 0.00016 0.00350 0.00000 0.00383 2.27406 A6 1.96463 -0.00031 -0.00052 0.00000 -0.00052 1.96411 A7 1.78798 -0.00015 -0.00018 0.00000 -0.00026 1.78772 A8 1.78965 0.00056 0.00119 0.00000 0.00121 1.79086 A9 1.87516 -0.00060 0.00038 0.00000 0.00037 1.87554 A10 1.88755 0.00109 0.00832 0.00000 0.00831 1.89586 A11 1.93570 0.00001 -0.00090 0.00000 -0.00090 1.93479 A12 1.92916 -0.00044 -0.00609 0.00000 -0.00608 1.92308 A13 1.90803 0.00058 0.00116 0.00000 0.00117 1.90920 A14 1.92760 -0.00063 -0.00282 0.00000 -0.00282 1.92479 A15 1.94416 -0.00076 -0.00222 0.00000 -0.00222 1.94194 A16 1.94438 0.00103 0.00089 0.00000 0.00090 1.94528 A17 1.84728 0.00021 0.00418 0.00000 0.00417 1.85146 A18 1.93420 -0.00069 -0.00390 0.00000 -0.00390 1.93030 A19 1.90860 0.00039 0.00105 0.00000 0.00105 1.90965 A20 1.88187 -0.00012 0.00046 0.00000 0.00046 1.88234 A21 1.92872 0.00106 0.00021 0.00000 0.00022 1.92894 A22 1.89729 -0.00015 0.00208 0.00000 0.00209 1.89937 A23 1.88689 -0.00044 -0.00176 0.00000 -0.00175 1.88513 A24 1.88893 -0.00055 0.00372 0.00000 0.00372 1.89265 A25 1.95186 -0.00019 -0.00538 0.00000 -0.00537 1.94649 A26 1.90949 0.00027 0.00129 0.00000 0.00128 1.91078 A27 2.14281 -0.00177 -0.00058 0.00000 -0.00058 2.14223 A28 2.11044 0.00108 -0.00066 0.00000 -0.00066 2.10978 A29 2.02992 0.00069 0.00125 0.00000 0.00126 2.03118 A30 1.91445 0.00031 -0.00033 0.00000 -0.00033 1.91412 A31 1.92655 0.00005 0.00067 0.00000 0.00067 1.92723 A32 1.92269 -0.00018 -0.00024 0.00000 -0.00024 1.92245 A33 1.90123 -0.00008 0.00024 0.00000 0.00024 1.90147 A34 1.90105 -0.00010 0.00009 0.00000 0.00009 1.90114 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0.00108 2.08724 A54 1.93116 -0.00045 -0.00141 0.00000 -0.00147 1.92969 A55 2.13509 0.00059 0.00270 0.00000 0.00274 2.13784 A56 2.21693 -0.00014 -0.00134 0.00000 -0.00129 2.21564 A57 1.92770 0.00028 0.00052 0.00000 0.00052 1.92822 A58 2.11214 -0.00041 -0.00148 0.00000 -0.00148 2.11066 A59 2.24333 0.00013 0.00096 0.00000 0.00096 2.24429 A60 2.07012 -0.00003 -0.00018 0.00000 -0.00018 2.06994 A61 2.08591 -0.00001 0.00004 0.00000 0.00004 2.08595 A62 2.12716 0.00004 0.00013 0.00000 0.00013 2.12729 A63 2.12845 -0.00018 -0.00008 0.00000 -0.00008 2.12838 A64 2.08312 0.00019 0.00011 0.00000 0.00011 2.08323 A65 2.07160 -0.00001 -0.00003 0.00000 -0.00003 2.07157 A66 2.00760 0.00002 -0.00050 0.00000 -0.00048 2.00712 A67 2.12276 -0.00009 -0.00024 0.00000 -0.00025 2.12251 A68 2.15279 0.00007 0.00076 0.00000 0.00075 2.15354 A69 2.11061 0.00000 -0.00005 0.00000 -0.00005 2.11056 A70 2.09850 -0.00002 0.00035 0.00000 0.00035 2.09885 A71 2.07402 0.00001 -0.00029 0.00000 -0.00029 2.07373 A72 2.10778 0.00004 0.00010 0.00000 0.00010 2.10789 A73 2.07134 0.00001 0.00016 0.00000 0.00016 2.07149 A74 2.10405 -0.00005 -0.00025 0.00000 -0.00025 2.10380 A75 2.09362 0.00003 0.00010 0.00000 0.00010 2.09372 A76 2.10152 -0.00004 -0.00021 0.00000 -0.00021 2.10131 A77 2.08803 0.00001 0.00012 0.00000 0.00012 2.08815 A78 2.09586 0.00001 -0.00001 0.00000 -0.00001 2.09586 A79 2.09974 -0.00001 -0.00013 0.00000 -0.00013 2.09961 A80 2.08758 -0.00000 0.00014 0.00000 0.00014 2.08772 A81 2.08688 -0.00008 -0.00011 0.00000 -0.00011 2.08676 A82 2.09623 0.00005 0.00005 0.00000 0.00005 2.09628 A83 2.10008 0.00003 0.00006 0.00000 0.00006 2.10014 A84 3.14026 0.00000 0.00009 0.00000 0.00009 3.14035 A85 3.14126 -0.00001 -0.00009 0.00000 -0.00009 3.14117 D1 0.00066 0.00029 0.00045 0.00000 0.00045 0.00111 D2 -3.11967 0.00016 0.00270 0.00000 0.00270 -3.11697 D3 0.00167 -0.00037 -0.00182 0.00000 -0.00182 -0.00015 D4 3.13747 -0.00020 -0.00169 0.00000 -0.00169 3.13579 D5 -2.86774 0.00049 0.02690 0.00000 0.02690 -2.84084 D6 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0.00000 0.00422 -0.00525 D25 3.12392 0.00018 0.00706 0.00000 0.00707 3.13098 D26 0.02597 -0.00031 -0.00780 0.00000 -0.00780 0.01817 D27 -3.11387 -0.00022 -0.00237 0.00000 -0.00236 -3.11623 D28 -0.00994 0.00009 0.00208 0.00000 0.00208 -0.00786 D29 3.14002 0.00005 -0.00082 0.00000 -0.00082 3.13920 D30 -0.89467 0.00046 0.00420 0.00000 0.00420 -0.89047 D31 1.27487 -0.00024 -0.00185 0.00000 -0.00185 1.27301 D32 -2.96743 0.00027 0.00162 0.00000 0.00162 -2.96581 D33 -2.95056 -0.00024 -0.00264 0.00000 -0.00264 -2.95320 D34 -0.78103 -0.00095 -0.00869 0.00000 -0.00869 -0.78972 D35 1.25986 -0.00043 -0.00522 0.00000 -0.00522 1.25464 D36 1.20727 0.00044 0.00400 0.00000 0.00400 1.21127 D37 -2.90638 -0.00026 -0.00205 0.00000 -0.00205 -2.90843 D38 -0.86549 0.00025 0.00142 0.00000 0.00142 -0.86407 D39 1.28136 -0.00010 -0.04214 0.00000 -0.04215 1.23922 D40 -0.79430 -0.00020 -0.04709 0.00000 -0.04709 -0.84139 D41 -2.89887 -0.00005 -0.04779 0.00000 -0.04780 -2.94667 D42 -2.95354 -0.00043 -0.04025 0.00000 -0.04024 -2.99378 D43 1.25398 -0.00054 -0.04519 0.00000 -0.04518 1.20880 D44 -0.85059 -0.00039 -0.04589 0.00000 -0.04589 -0.89648 D45 -0.83976 -0.00042 -0.04461 0.00000 -0.04461 -0.88437 D46 -2.91543 -0.00052 -0.04956 0.00000 -0.04956 -2.96498 D47 1.26319 -0.00037 -0.05025 0.00000 -0.05026 1.21293 D48 -3.04744 0.00006 0.00386 0.00000 0.00386 -3.04359 D49 0.10093 -0.00011 -0.00186 0.00000 -0.00187 0.09906 D50 1.17122 0.00044 0.00322 0.00000 0.00322 1.17444 D51 -1.96359 0.00027 -0.00251 0.00000 -0.00250 -1.96610 D52 -0.95507 0.00102 0.01183 0.00000 0.01183 -0.94324 D53 2.19330 0.00085 0.00611 0.00000 0.00611 2.19941 D54 1.11833 0.00012 -0.00267 0.00000 -0.00267 1.11566 D55 -0.97674 -0.00001 -0.00318 0.00000 -0.00318 -0.97992 D56 -3.07242 0.00008 -0.00291 0.00000 -0.00291 -3.07534 D57 -1.05694 -0.00015 0.00064 0.00000 0.00064 -1.05630 D58 3.13118 -0.00028 0.00013 0.00000 0.00013 3.13131 D59 1.03550 -0.00019 0.00039 0.00000 0.00039 1.03589 D60 -3.12915 0.00017 0.00178 0.00000 0.00178 -3.12737 D61 1.05896 0.00004 0.00127 0.00000 0.00127 1.06024 D62 -1.03672 0.00014 0.00154 0.00000 0.00154 -1.03518 D63 1.83713 0.00069 0.03792 0.00000 0.03792 1.87505 D64 -1.28068 0.00056 0.04048 0.00000 0.04049 -1.24019 D65 -2.27091 -0.00005 0.03283 0.00000 0.03283 -2.23808 D66 0.89446 -0.00019 0.03540 0.00000 0.03540 0.92986 D67 -0.18261 -0.00005 0.03212 0.00000 0.03212 -0.15049 D68 2.98277 -0.00019 0.03468 0.00000 0.03468 3.01745 D69 0.00007 0.00040 -0.00226 0.00000 -0.00226 -0.00219 D70 3.13590 0.00003 -0.00156 0.00000 -0.00156 3.13434 D71 3.13518 0.00056 0.00322 0.00000 0.00322 3.13840 D72 -0.01217 0.00020 0.00392 0.00000 0.00392 -0.00826 D73 -3.13915 -0.00005 0.00219 0.00000 0.00219 -3.13696 D74 0.00781 0.00006 0.00196 0.00000 0.00196 0.00977 D75 0.00880 -0.00020 -0.00318 0.00000 -0.00318 0.00562 D76 -3.12742 -0.00009 -0.00341 0.00000 -0.00341 -3.13084 D77 -3.14038 -0.00042 -0.00150 0.00000 -0.00150 3.14131 D78 0.00239 -0.00033 -0.00113 0.00000 -0.00113 0.00126 D79 0.00685 -0.00006 -0.00218 0.00000 -0.00218 0.00468 D80 -3.13356 0.00003 -0.00181 0.00000 -0.00181 -3.13537 D81 -0.00057 0.00007 0.00084 0.00000 0.00084 0.00027 D82 3.14005 0.00007 0.00038 0.00000 0.00038 3.14043 D83 3.13553 -0.00004 0.00107 0.00000 0.00107 3.13660 D84 -0.00704 -0.00004 0.00062 0.00000 0.00062 -0.00642 D85 -0.00362 0.00039 0.00286 0.00000 0.00285 -0.00077 D86 -3.13887 0.00020 0.00272 0.00000 0.00271 -3.13616 D87 3.12692 0.00025 0.00247 0.00000 0.00247 3.12939 D88 -0.00832 0.00006 0.00233 0.00000 0.00233 -0.00599 D89 -3.00085 -0.00004 -0.01916 0.00000 -0.01916 -3.02001 D90 0.14588 -0.00007 -0.01996 0.00000 -0.01996 0.12592 D91 0.15221 0.00010 -0.01877 0.00000 -0.01877 0.13344 D92 -2.98425 0.00007 -0.01956 0.00000 -0.01956 -3.00381 D93 3.14082 0.00003 0.00035 0.00000 0.00034 3.14116 D94 0.00227 -0.00009 -0.00045 0.00000 -0.00045 0.00183 D95 -0.00195 -0.00007 -0.00003 0.00000 -0.00003 -0.00198 D96 -3.14050 -0.00019 -0.00082 0.00000 -0.00082 -3.14132 D97 3.13940 -0.00003 0.00028 0.00000 0.00028 3.13968 D98 -0.00526 0.00009 0.00108 0.00000 0.00108 -0.00419 D99 -0.00124 -0.00004 0.00072 0.00000 0.00072 -0.00051 D100 3.13728 0.00008 0.00152 0.00000 0.00152 3.13880 D101 -3.13080 -0.00001 -0.00146 0.00000 -0.00146 -3.13226 D102 0.02223 -0.00001 -0.00282 0.00000 -0.00282 0.01942 D103 0.00569 0.00002 -0.00067 0.00000 -0.00067 0.00502 D104 -3.12446 0.00002 -0.00203 0.00000 -0.00203 -3.12649 D105 3.13179 0.00001 0.00127 0.00000 0.00127 3.13306 D106 -0.00439 -0.00004 0.00024 0.00000 0.00024 -0.00415 D107 -0.00484 -0.00002 0.00050 0.00000 0.00050 -0.00433 D108 -3.14102 -0.00007 -0.00052 0.00000 -0.00052 -3.14155 D109 -0.00276 -0.00001 0.00040 0.00000 0.00040 -0.00236 D110 -3.13924 -0.00000 -0.00028 0.00000 -0.00028 -3.13953 D111 3.12756 -0.00001 0.00174 0.00000 0.00174 3.12929 D112 -0.00893 -0.00001 0.00106 0.00000 0.00106 -0.00788 D113 0.00106 0.00000 -0.00007 0.00000 -0.00007 0.00100 D114 -3.13870 -0.00001 -0.00037 0.00000 -0.00037 -3.13907 D115 3.13715 0.00006 0.00098 0.00000 0.00098 3.13813 D116 -0.00261 0.00004 0.00067 0.00000 0.00067 -0.00194 D117 -0.00112 -0.00001 0.00005 0.00000 0.00005 -0.00107 D118 -3.14075 0.00000 -0.00025 0.00000 -0.00025 -3.14099 D119 3.13541 -0.00001 0.00073 0.00000 0.00073 3.13613 D120 -0.00422 -0.00000 0.00043 0.00000 0.00043 -0.00379 D121 0.00196 0.00001 -0.00022 0.00000 -0.00022 0.00175 D122 3.14158 -0.00000 0.00008 0.00000 0.00008 -3.14152 D123 -3.14145 0.00002 0.00009 0.00000 0.00009 -3.14136 D124 -0.00183 0.00001 0.00039 0.00000 0.00039 -0.00144 Item Value Threshold Converged? Maximum Force 0.001774 0.000002 NO RMS Force 0.000379 0.000001 NO Maximum Displacement 0.366702 0.000006 NO RMS Displacement 0.057205 0.000004 NO Predicted change in Energy=-1.733432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.716505 -1.712263 2.602862 2 9 0 -3.538065 -0.971634 1.777801 3 9 0 -7.023191 -0.906643 -1.371553 4 8 0 -0.806536 0.235677 -1.282735 5 7 0 -2.077002 1.992600 0.736609 6 7 0 1.547707 -1.094842 0.242341 7 7 0 -1.806563 2.717357 -0.383588 8 7 0 -3.612199 3.565060 0.693254 9 7 0 8.619952 1.017073 -1.671779 10 6 0 -1.509119 -0.241431 -0.154505 11 6 0 -0.885055 -1.623704 0.237908 12 6 0 -1.332242 0.776359 1.007601 13 6 0 -3.001780 -0.428123 -0.477396 14 6 0 -0.804232 -2.563471 -0.975596 15 6 0 0.472605 -1.456041 0.869968 16 6 0 -3.945449 -0.780184 0.489862 17 6 0 -3.482591 -0.250273 -1.779122 18 6 0 2.642884 -0.991351 1.082348 19 6 0 -5.296558 -0.946156 0.225701 20 6 0 -4.830865 -0.407949 -2.097439 21 6 0 -3.163616 2.505126 1.349991 22 6 0 2.380317 -1.289624 2.398715 23 6 0 -5.717752 -0.752027 -1.085002 24 6 0 3.934641 -0.573898 0.511599 25 6 0 -2.754226 3.647918 -0.357770 26 6 0 5.119936 -0.584161 1.267431 27 6 0 3.991086 -0.146260 -0.826836 28 6 0 6.324071 -0.175795 0.711263 29 6 0 5.191729 0.263333 -1.391843 30 6 0 6.369775 0.253146 -0.626639 31 6 0 7.611027 0.674601 -1.204071 32 1 0 -1.553585 -2.055889 0.988800 33 1 0 -0.272744 1.023579 1.091660 34 1 0 -1.685879 0.368771 1.952660 35 1 0 -0.127682 -2.143689 -1.720475 36 1 0 -1.792081 -2.691273 -1.425436 37 1 0 -0.429650 -3.543393 -0.668636 38 1 0 -0.995290 1.191108 -1.356521 39 1 0 -2.767778 0.013113 -2.548782 40 1 0 -5.991042 -1.214457 1.011503 41 1 0 -5.199261 -0.268207 -3.106862 42 1 0 -3.580803 2.073160 2.248611 43 1 0 3.057569 -1.278805 3.239878 44 1 0 -2.820560 4.410330 -1.121124 45 1 0 5.108074 -0.922564 2.298204 46 1 0 3.077281 -0.138337 -1.409432 47 1 0 7.233816 -0.189010 1.301751 48 1 0 5.226016 0.593957 -2.424403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.396661 0.000000 3 F 8.737728 4.697739 0.000000 4 O 4.605647 4.276181 6.321359 0.000000 5 N 5.001259 3.464890 6.108579 2.962871 0.000000 6 N 2.577627 5.313934 8.723552 3.104609 4.786973 7 N 5.908154 4.612846 6.428270 2.822632 1.361341 8 N 7.087624 4.665118 5.991196 4.781325 2.198031 9 N 9.390756 12.793434 15.763843 9.466817 11.008034 10 C 3.836641 2.895449 5.685834 1.412146 2.471329 11 C 2.857594 3.136069 6.386020 2.403293 3.840195 12 C 3.596590 2.917935 6.393729 2.411294 1.451670 13 C 4.996263 2.380949 4.147318 2.430699 2.861629 14 C 3.980271 4.193922 6.448047 2.815950 5.030842 15 C 1.768631 4.140566 7.843036 3.021960 4.290851 16 C 5.202630 1.364331 3.599077 3.745243 3.352657 17 C 6.242724 3.629757 3.623918 2.764745 3.651720 18 C 2.557853 6.219982 9.973054 4.358637 5.594713 19 C 6.511124 2.345625 2.352455 4.881844 4.388946 20 C 7.386974 4.123900 2.362604 4.156106 4.623659 21 C 5.866123 3.522938 5.826086 4.199698 1.348945 22 C 1.728747 5.959354 10.138420 5.102514 5.779557 23 C 7.478106 3.604845 1.345432 5.013452 4.909817 24 C 4.003205 7.589650 11.123446 5.133596 6.540442 25 C 7.038668 5.149303 6.324226 4.036390 2.096753 26 C 4.737742 8.681682 12.430759 6.503734 7.662727 27 C 4.993803 8.009587 11.053922 4.834345 6.621236 28 C 6.114219 9.951512 13.528550 7.415585 8.676440 29 C 6.315716 9.369155 12.270840 5.999321 7.768855 30 C 6.800880 10.268725 13.463712 7.206262 8.731104 31 C 8.229477 11.657783 14.720351 8.429366 9.968012 32 H 2.806526 2.395056 6.067011 3.311983 4.089967 33 H 3.278289 3.887670 7.440545 2.558022 2.078559 34 H 3.244212 2.293001 6.415916 3.355404 2.066053 35 H 4.426062 5.024177 7.014276 2.512736 5.190952 36 H 4.845477 4.033156 5.527415 3.091715 5.166651 37 H 3.920383 4.718182 7.135918 3.847146 5.944383 38 H 5.199665 4.578987 6.382505 0.976688 2.488711 39 H 6.454191 4.503597 4.510029 2.344969 3.897349 40 H 6.911687 2.581331 2.615155 5.851967 5.067592 41 H 8.347606 5.207140 2.597233 4.783030 5.443530 42 H 5.737750 3.081275 5.816773 4.852144 2.134024 43 H 2.464600 6.762722 11.091687 6.138322 6.582725 44 H 7.991561 6.155007 6.781964 4.637902 3.138387 45 H 4.472395 8.661925 12.674185 7.010510 7.909619 46 H 4.914164 7.390239 10.129721 3.903841 5.976036 47 H 6.818249 10.810760 14.523215 8.456192 9.579673 48 H 7.136366 9.844730 12.385611 6.150078 8.079744 6 7 8 9 10 6 N 0.000000 7 N 5.116227 0.000000 8 N 6.967255 2.266828 0.000000 9 N 7.625005 10.642492 12.716570 0.000000 10 C 3.198434 2.982512 4.430690 10.319110 0.000000 11 C 2.489587 4.481099 5.879450 10.048173 1.566564 12 C 3.518682 2.434719 3.615781 10.309374 1.554886 13 C 4.654070 3.366212 4.205775 11.771992 1.538555 14 C 3.028507 5.407614 6.944684 10.105455 2.561822 15 C 1.296235 4.917648 6.475207 8.885721 2.540089 16 C 5.507725 4.191723 4.362748 12.876030 2.577047 17 C 5.486666 3.682854 4.548209 12.169192 2.556179 18 C 1.384101 5.975036 7.748441 6.880722 4.396739 19 C 6.845900 5.096334 4.838051 14.181818 3.871161 20 C 6.828805 4.674529 5.005788 13.532788 3.851847 21 C 6.031851 2.211771 1.325138 12.255525 3.541813 22 C 2.319726 6.428613 7.898532 7.798899 4.769208 23 C 7.393663 5.275036 5.121795 14.458347 4.340407 24 C 2.457913 6.677959 8.609225 5.408371 5.494428 25 C 6.431216 1.328411 1.359276 11.748187 4.088843 26 C 3.751324 7.848712 9.684828 4.842832 6.788500 27 C 2.830733 6.481473 8.596191 4.847028 5.541961 28 C 4.886532 8.699209 10.617146 3.517512 7.881163 29 C 4.218304 7.484310 9.631104 3.521251 6.832799 30 C 5.081786 8.543062 10.599561 2.595997 7.908507 31 C 6.479729 9.671456 11.743739 1.163601 9.225929 32 H 3.331490 4.973060 5.993356 10.955485 2.145083 33 H 2.919434 2.719897 4.215425 9.312180 2.163746 34 H 3.939978 3.314886 3.938664 10.943811 2.200848 35 H 2.785615 5.313725 7.110397 9.301285 2.824750 36 H 4.060081 5.508079 6.851524 11.055449 2.774358 37 H 3.276464 6.416707 7.906546 10.183293 3.511771 38 H 3.774753 1.983482 4.084782 9.621983 1.939337 39 H 5.257503 3.595127 4.882640 11.465490 2.716906 40 H 7.578829 5.908917 5.348267 15.022013 4.732229 41 H 7.577734 5.276382 5.626152 13.952851 4.725916 42 H 6.353186 3.239041 2.155432 12.858585 3.927361 43 H 3.361362 7.263511 8.627522 7.767596 5.783824 44 H 7.158751 2.106729 2.152473 11.945825 4.928804 45 H 4.114908 8.261552 9.937696 5.644134 7.089920 46 H 2.445987 5.749719 7.930042 5.667893 4.756105 47 H 5.854461 9.644469 11.493448 3.495411 8.863539 48 H 4.847012 7.624364 9.831647 3.502038 7.156281 11 12 13 14 15 11 C 0.000000 12 C 2.559826 0.000000 13 C 2.534087 2.538375 0.000000 14 C 1.536973 3.919992 3.104374 0.000000 15 C 1.506935 2.874026 3.865664 2.502563 0.000000 16 C 3.184497 3.085407 1.396441 3.898067 4.485584 17 C 3.563974 3.666579 1.399035 3.629070 4.910716 18 C 3.682296 4.351093 5.883218 4.311532 2.229608 19 C 4.463247 4.392520 2.455343 4.923395 5.827375 20 C 4.743556 4.825373 2.443461 4.703040 6.166912 21 C 4.845184 2.541613 3.459694 6.055223 5.398460 22 C 3.929803 4.470635 6.162886 4.811446 2.450332 23 C 5.085752 5.093884 2.801893 5.237937 6.529783 24 C 4.940290 5.459786 7.008088 5.350426 3.590584 25 C 5.624823 3.483120 4.085303 6.539537 6.161995 26 C 6.180655 6.599176 8.308492 6.636611 4.745086 27 C 5.205120 5.705629 7.007262 5.372161 4.119997 28 C 7.368311 7.720981 9.404684 7.704492 5.991984 29 C 6.568432 6.970130 8.273325 6.641959 5.508372 30 C 7.543379 7.890853 9.397470 7.715017 6.319634 31 C 8.918796 9.213246 10.694659 9.019640 7.732939 32 H 1.094328 2.840947 2.626142 2.162873 2.116456 33 H 2.848145 1.091200 3.466556 4.174082 2.598694 34 H 2.748027 1.088266 2.876075 4.236748 3.026750 35 H 2.163160 4.173732 3.570553 1.090313 2.746561 36 H 2.174652 4.260938 2.735690 1.092948 3.453039 37 H 2.171271 4.720667 4.044420 1.093061 2.745615 38 H 3.236900 2.423762 2.724109 3.778686 3.757574 39 H 3.740248 3.910392 2.130748 3.601279 4.934202 40 H 5.180447 5.066338 3.430864 5.715890 6.469708 41 H 5.624698 5.742278 3.430538 5.396926 7.028243 42 H 4.997678 2.877121 3.744702 6.293108 5.548516 43 H 4.967401 5.336403 7.159434 5.859531 3.511399 44 H 6.480951 4.466800 4.884450 7.260900 7.015960 45 H 6.376050 6.784516 8.585928 6.954546 4.879757 46 H 4.540942 5.111028 6.156919 4.597351 3.703559 47 H 8.313012 8.625300 10.391821 8.685308 6.892443 48 H 7.025035 7.404233 8.516579 6.959331 6.135983 16 17 18 19 20 16 C 0.000000 17 C 2.375569 0.000000 18 C 6.618290 6.801371 0.000000 19 C 1.386659 2.791781 7.985651 0.000000 20 C 2.759827 1.394285 8.142993 2.429715 0.000000 21 C 3.484874 4.181544 6.783246 4.210085 4.811496 22 C 6.627108 7.273806 1.375039 7.985885 8.543647 23 C 2.371086 2.393638 8.640308 1.390336 1.389239 24 C 7.882819 7.769650 1.472636 9.243124 9.147060 25 C 4.663215 4.212677 7.261236 5.282935 4.877390 26 C 9.100783 9.132165 2.517111 10.474712 10.505801 27 C 8.069953 7.534819 2.485319 9.381257 8.916823 28 C 10.289672 10.118210 3.788664 11.656253 11.505447 29 C 9.387106 8.698137 3.767288 10.680986 10.069800 30 C 10.426802 9.932309 4.284755 11.758747 11.316123 31 C 11.770215 11.146948 5.717128 13.087278 12.520811 32 H 2.756334 3.826578 4.330398 3.977898 4.793865 33 H 4.135757 4.490791 3.544139 5.465203 5.744222 34 H 2.926693 4.187790 4.620126 4.212888 5.186283 35 H 4.617367 3.852774 4.106061 5.651456 5.027407 36 H 3.457980 2.990217 5.370999 4.248888 3.859970 37 H 4.619338 4.625825 4.361116 5.588584 5.589560 38 H 3.999820 2.905656 4.893620 5.056899 4.221087 39 H 3.354041 1.082916 6.593126 3.874620 2.153447 40 H 2.155261 3.874217 8.637099 1.082487 3.414965 41 H 3.843253 2.170293 8.920295 3.402214 1.083595 42 H 3.371607 4.650872 7.034605 4.018985 5.158168 43 H 7.540124 8.307944 2.215746 8.887483 9.564138 44 H 5.549963 4.753154 7.992663 6.052805 5.311340 45 H 9.233453 9.532895 2.749582 10.609062 10.879753 46 H 7.303289 6.571234 2.669326 8.570146 7.942595 47 H 11.224287 11.150645 4.665677 12.599262 12.536305 48 H 9.720956 8.773195 4.634984 10.959907 10.111952 21 22 23 24 25 21 C 0.000000 22 C 6.799643 0.000000 23 C 4.802275 8.831988 0.000000 24 C 7.782580 2.547429 9.785170 0.000000 25 C 2.095237 7.638132 5.354518 7.957416 0.000000 26 C 8.841253 3.046801 11.091331 1.405814 9.085934 27 C 7.934619 3.782333 9.731142 1.406225 7.753389 28 C 9.879855 4.431852 12.188688 2.430582 9.908537 29 C 9.074970 4.968304 10.960925 2.429880 8.698444 30 C 9.993199 5.239150 12.137907 2.812378 9.738797 31 C 11.223502 6.648201 13.405439 4.244772 10.816438 32 H 4.850312 4.248601 4.831252 5.704791 5.982324 33 H 3.258658 3.754735 6.126887 4.537675 3.891754 34 H 2.666633 4.413976 5.171033 5.878394 4.151175 35 H 6.344772 4.897674 5.795639 4.893758 6.503722 36 H 6.048691 5.830751 4.391750 6.405523 6.500075 37 H 6.937867 4.731176 5.994089 5.409056 7.564076 38 H 3.708570 5.625882 5.113819 5.559616 3.182338 39 H 4.644055 7.257942 3.380893 7.391409 4.244116 40 H 4.684464 8.485850 2.164223 9.958885 5.999547 41 H 5.630165 9.423623 2.142623 9.829286 5.373242 42 H 1.080813 6.845860 4.864278 8.155122 3.155362 43 H 7.522829 1.079974 9.797364 2.951212 8.425713 44 H 3.139092 8.481030 5.919878 8.552254 1.080918 45 H 9.003834 2.754178 11.343442 2.165749 9.474137 46 H 7.317862 4.038961 8.822385 2.148288 7.031941 47 H 10.740917 5.096188 13.181680 3.414240 10.827604 48 H 9.395986 5.908329 11.107283 3.413451 8.791013 26 27 28 29 30 26 C 0.000000 27 C 2.419094 0.000000 28 C 1.387814 2.794538 0.000000 29 C 2.791977 1.388720 2.428597 0.000000 30 C 2.418819 2.420283 1.405724 1.404790 0.000000 31 C 3.728047 3.730965 2.459254 2.461180 1.432396 32 H 6.839555 6.138941 8.103657 7.519675 8.409574 33 H 5.629985 4.819689 6.715741 6.050308 6.904288 34 H 6.906282 6.341827 8.123849 7.648418 8.459297 35 H 6.236763 4.663964 7.170152 5.847896 7.011294 36 H 7.711514 6.346687 8.761566 7.583167 8.713414 37 H 6.580526 5.577495 7.671870 6.827451 7.787661 38 H 6.887140 5.189707 7.727690 6.256294 7.460341 39 H 8.782725 6.976584 9.660502 8.047040 9.340617 40 H 11.131784 10.206047 12.362482 11.533182 12.554966 41 H 11.212498 9.469734 12.139761 10.544974 11.843391 42 H 9.150242 8.468630 10.272671 9.668799 10.516345 43 H 2.937080 4.323457 4.275578 5.327820 5.316723 44 H 9.679960 8.200465 10.393001 9.025943 10.098958 45 H 1.084966 3.408253 2.134174 3.876828 3.395422 46 H 3.396586 1.083753 3.878195 2.152333 3.406838 47 H 2.150769 3.879176 1.084659 3.410305 2.158879 48 H 3.876706 2.150626 3.410372 1.084743 2.157844 31 32 33 34 35 31 C 0.000000 32 H 9.810932 0.000000 33 H 8.218639 3.336804 0.000000 34 H 9.822980 2.612567 1.779618 0.000000 35 H 8.252094 3.062854 4.238011 4.715119 0.000000 36 H 9.989823 2.507813 4.737540 4.559241 1.776829 37 H 9.095639 2.494592 4.896989 4.873841 1.776717 38 H 8.623150 4.044158 2.558071 3.479055 3.464978 39 H 10.486439 4.274286 4.527588 4.643272 3.508274 40 H 13.910197 4.516586 6.141185 4.682608 6.534995 41 H 12.985106 5.767253 6.600520 6.192605 5.582151 42 H 11.795509 4.769254 3.658333 2.565787 6.742365 43 H 6.655709 5.189794 4.583318 5.183795 5.958100 44 H 11.080639 6.918743 4.780989 5.202869 7.110976 45 H 4.591475 6.883071 5.847771 6.924214 6.712233 46 H 4.610629 5.556388 4.339145 5.852222 3.793412 47 H 2.677173 8.988970 7.606770 8.960789 8.194283 48 H 2.680297 8.039567 6.540921 8.184355 6.054115 36 37 38 39 40 36 H 0.000000 37 H 1.776252 0.000000 38 H 3.963900 4.817533 0.000000 39 H 3.086680 4.653012 2.439441 0.000000 40 H 5.074537 6.259064 6.029247 4.957014 0.000000 41 H 4.506364 6.278613 4.781910 2.510519 4.299213 42 H 6.276780 7.070060 4.523259 5.283917 4.260060 43 H 6.875997 5.706622 6.607043 8.313381 9.319182 44 H 7.182141 8.317626 3.708156 4.623475 6.799874 45 H 8.037784 6.807149 7.421298 9.295042 11.177261 46 H 5.498038 4.943860 4.284396 5.956993 9.447404 47 H 9.755290 8.594359 8.757243 10.719110 13.267729 48 H 7.813089 7.224053 6.340474 8.015834 11.870055 41 42 43 44 45 41 H 0.000000 42 H 6.064857 0.000000 43 H 10.463157 7.502417 0.000000 44 H 5.611603 4.170785 9.270221 0.000000 45 H 11.656933 9.190941 2.284344 10.148635 0.000000 46 H 8.449809 7.912147 4.787186 7.453725 4.299500 47 H 13.191798 11.089181 4.731282 11.318777 2.459634 48 H 10.483104 10.078946 6.347715 9.000590 4.961528 46 47 48 46 H 0.000000 47 H 4.962848 0.000000 48 H 2.486661 4.304476 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2825022 0.0627732 0.0599850 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3099.5135305573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3099.4546548213 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.82D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= 0.001790 -0.001130 -0.001774 Rot= 0.999999 -0.001667 -0.000047 -0.000339 Ang= -0.20 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48329202 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000375656 -0.000395453 0.000095284 2 9 0.000154797 0.000241989 -0.000070519 3 9 0.000042973 0.000019179 0.000013018 4 8 -0.000124369 -0.001169902 -0.000099546 5 7 0.000132434 -0.000104849 0.000481882 6 7 0.000374988 -0.000023543 0.000011172 7 7 -0.000234528 0.001095041 0.000173317 8 7 0.000116639 -0.000240899 -0.000204696 9 7 0.000055727 0.000018343 -0.000021923 10 6 -0.000325681 0.000017130 -0.000335191 11 6 -0.000262950 0.000252905 0.000279144 12 6 -0.000295965 -0.000655365 -0.000372331 13 6 0.000296164 -0.000229592 0.000146097 14 6 0.000112401 0.000515826 0.000021068 15 6 0.000251559 -0.000179882 -0.000071124 16 6 -0.000131376 -0.000060292 0.000098869 17 6 -0.000176654 0.000065594 -0.000011605 18 6 -0.000284079 -0.000400875 -0.000002870 19 6 -0.000040543 -0.000014402 -0.000073433 20 6 -0.000079857 0.000003435 -0.000010764 21 6 -0.000235213 0.000134314 -0.000221343 22 6 -0.000151375 0.000305351 -0.000128966 23 6 -0.000047514 -0.000064638 0.000007737 24 6 0.000125890 0.000078715 -0.000105081 25 6 -0.000263090 0.000016522 0.000052321 26 6 0.000029881 -0.000029065 -0.000064714 27 6 0.000059127 0.000074344 0.000089979 28 6 -0.000072371 -0.000002511 -0.000015235 29 6 -0.000056754 -0.000025550 0.000050406 30 6 0.000032407 -0.000003697 -0.000000972 31 6 0.000012560 0.000005552 -0.000014414 32 1 0.000159947 -0.000131565 0.000082954 33 1 0.000092207 -0.000079572 -0.000137323 34 1 -0.000253089 0.000195384 0.000307413 35 1 0.000009772 -0.000145710 -0.000073263 36 1 0.000043186 -0.000094349 0.000007374 37 1 0.000005980 -0.000033577 0.000019167 38 1 0.000457667 0.000737625 -0.000093543 39 1 0.000069455 0.000004083 -0.000112346 40 1 -0.000030616 -0.000030649 0.000051576 41 1 0.000086004 0.000022741 -0.000067113 42 1 0.000103453 0.000309045 0.000233041 43 1 -0.000142899 0.000078060 0.000083540 44 1 -0.000001201 0.000015263 -0.000021270 45 1 -0.000016547 -0.000041923 0.000021875 46 1 0.000020736 -0.000049933 0.000002111 47 1 -0.000003222 -0.000001814 -0.000000749 48 1 0.000008289 0.000003167 0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169902 RMS 0.000224572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001746632 RMS 0.000250493 Search for a local minimum. Step number 7 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.74D-04 DEPred=-1.73D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 2.0145D-01 6.9439D-01 Trust test= 1.01D+00 RLast= 2.31D-01 DXMaxT set to 2.01D-01 ITU= 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00232 0.00243 0.00343 0.00635 0.00736 Eigenvalues --- 0.00989 0.01088 0.01201 0.01349 0.01421 Eigenvalues --- 0.01654 0.01655 0.01703 0.01734 0.01822 Eigenvalues --- 0.01983 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02112 0.02119 0.02130 0.02131 0.02143 Eigenvalues --- 0.02164 0.02169 0.02190 0.02196 0.02227 Eigenvalues --- 0.02228 0.02239 0.02302 0.02333 0.02430 Eigenvalues --- 0.02505 0.02536 0.02634 0.03988 0.04731 Eigenvalues --- 0.04874 0.05439 0.05537 0.05586 0.05649 Eigenvalues --- 0.05837 0.06643 0.07675 0.09235 0.12940 Eigenvalues --- 0.15962 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16017 0.16032 0.16489 0.16969 Eigenvalues --- 0.17240 0.18186 0.19381 0.22000 0.22424 Eigenvalues --- 0.22964 0.23188 0.23480 0.23517 0.23712 Eigenvalues --- 0.24005 0.24358 0.24686 0.24830 0.24999 Eigenvalues --- 0.25000 0.25000 0.25001 0.25020 0.25137 Eigenvalues --- 0.26334 0.27086 0.28246 0.28502 0.29213 Eigenvalues --- 0.30795 0.31624 0.32276 0.33919 0.34419 Eigenvalues --- 0.34487 0.34546 0.34753 0.34833 0.35251 Eigenvalues --- 0.35386 0.35427 0.35440 0.35534 0.35562 Eigenvalues --- 0.35615 0.35643 0.35863 0.35879 0.36019 Eigenvalues --- 0.36291 0.40588 0.40636 0.41111 0.41848 Eigenvalues --- 0.42452 0.43273 0.44591 0.44681 0.44757 Eigenvalues --- 0.46101 0.46468 0.46677 0.46956 0.47105 Eigenvalues --- 0.47431 0.47583 0.47632 0.48271 0.50353 Eigenvalues --- 0.52145 0.52444 0.54015 0.55984 0.57160 Eigenvalues --- 0.60511 0.65120 1.25382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.28116639D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68992 -0.30274 -0.20744 0.49766 -0.49346 RFO-DIIS coefs: -0.18721 0.00328 Iteration 1 RMS(Cart)= 0.01479440 RMS(Int)= 0.00004025 Iteration 2 RMS(Cart)= 0.00005898 RMS(Int)= 0.00003078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34223 0.00012 0.00005 0.00019 0.00024 3.34247 R2 3.26686 -0.00027 0.00011 -0.00075 -0.00065 3.26621 R3 2.57821 -0.00005 0.00007 -0.00016 -0.00009 2.57812 R4 2.54250 -0.00005 0.00001 -0.00008 -0.00007 2.54243 R5 2.66857 0.00017 -0.00020 0.00074 0.00055 2.66912 R6 1.84567 0.00064 -0.00006 0.00077 0.00072 1.84639 R7 2.57256 0.00056 -0.00009 0.00065 0.00059 2.57315 R8 2.74326 0.00113 0.00104 -0.00002 0.00101 2.74427 R9 2.54914 0.00037 -0.00002 0.00045 0.00047 2.54961 R10 2.44953 0.00025 0.00010 0.00021 0.00030 2.44983 R11 2.61557 -0.00011 0.00026 -0.00042 -0.00016 2.61541 R12 2.51033 -0.00005 0.00018 -0.00024 -0.00008 2.51026 R13 2.50415 -0.00010 0.00014 -0.00036 -0.00023 2.50392 R14 2.56866 -0.00037 -0.00024 -0.00012 -0.00041 2.56825 R15 2.19889 0.00006 0.00001 0.00003 0.00004 2.19893 R16 2.96038 0.00053 0.00251 -0.00156 0.00095 2.96132 R17 2.93831 0.00057 0.00276 -0.00235 0.00042 2.93872 R18 2.90745 -0.00013 0.00132 -0.00179 -0.00047 2.90697 R19 2.90446 -0.00012 0.00040 -0.00067 -0.00027 2.90419 R20 2.84769 0.00046 0.00085 0.00031 0.00115 2.84885 R21 2.06798 0.00001 -0.00031 0.00077 0.00046 2.06844 R22 2.06207 0.00006 -0.00018 0.00039 0.00021 2.06228 R23 2.05652 0.00028 -0.00015 0.00064 0.00048 2.05701 R24 2.63889 -0.00005 0.00061 -0.00097 -0.00036 2.63853 R25 2.64379 0.00015 0.00012 0.00011 0.00023 2.64402 R26 2.06039 0.00000 -0.00005 0.00007 0.00002 2.06041 R27 2.06537 -0.00003 0.00000 -0.00013 -0.00013 2.06525 R28 2.06559 0.00004 -0.00001 0.00005 0.00004 2.06563 R29 2.62040 0.00008 0.00008 0.00004 0.00012 2.62052 R30 2.63482 0.00001 0.00003 0.00003 0.00006 2.63487 R31 2.04641 0.00013 -0.00004 0.00033 0.00030 2.04671 R32 2.59845 -0.00008 -0.00008 -0.00007 -0.00016 2.59829 R33 2.78288 0.00020 0.00012 0.00040 0.00052 2.78339 R34 2.62735 0.00007 -0.00011 0.00026 0.00015 2.62750 R35 2.04560 0.00006 0.00004 0.00011 0.00015 2.04575 R36 2.62528 0.00009 -0.00019 0.00036 0.00017 2.62545 R37 2.04770 0.00004 0.00002 0.00007 0.00009 2.04779 R38 2.04244 0.00003 -0.00005 0.00016 0.00010 2.04254 R39 2.04085 -0.00002 -0.00001 -0.00006 -0.00006 2.04079 R40 2.65660 -0.00003 0.00001 -0.00006 -0.00005 2.65655 R41 2.65738 -0.00008 0.00000 -0.00014 -0.00013 2.65725 R42 2.04264 0.00003 -0.00001 0.00006 0.00004 2.04268 R43 2.62259 -0.00001 0.00004 -0.00003 0.00000 2.62259 R44 2.05029 0.00003 -0.00000 0.00008 0.00007 2.05036 R45 2.62430 -0.00001 0.00004 -0.00005 -0.00001 2.62429 R46 2.04800 -0.00002 -0.00002 -0.00004 -0.00006 2.04794 R47 2.65643 -0.00001 -0.00002 0.00000 -0.00002 2.65642 R48 2.04971 -0.00000 -0.00001 -0.00000 -0.00001 2.04970 R49 2.65467 0.00001 -0.00001 0.00001 0.00000 2.65467 R50 2.04987 0.00000 -0.00001 0.00001 -0.00000 2.04987 R51 2.70684 0.00008 0.00005 0.00013 0.00018 2.70702 A1 1.55240 0.00000 0.00042 -0.00048 -0.00007 1.55233 A2 1.86995 0.00070 -0.00093 0.00312 0.00218 1.87214 A3 2.09178 0.00108 0.00138 -0.00004 0.00103 2.09281 A4 1.90913 -0.00064 -0.00078 0.00023 -0.00069 1.90843 A5 2.27406 -0.00043 0.00020 -0.00056 -0.00067 2.27339 A6 1.96411 -0.00006 0.00039 -0.00053 -0.00015 1.96396 A7 1.78772 0.00032 0.00051 -0.00023 0.00036 1.78808 A8 1.79086 0.00017 -0.00041 0.00065 0.00022 1.79108 A9 1.87554 -0.00056 -0.00112 -0.00006 -0.00116 1.87437 A10 1.89586 0.00042 -0.00049 0.00143 0.00094 1.89681 A11 1.93479 0.00019 -0.00188 0.00325 0.00137 1.93616 A12 1.92308 0.00021 0.00237 -0.00284 -0.00047 1.92261 A13 1.90920 0.00005 -0.00007 -0.00110 -0.00120 1.90800 A14 1.92479 -0.00031 0.00118 -0.00067 0.00049 1.92528 A15 1.94194 -0.00048 0.00038 -0.00146 -0.00109 1.94085 A16 1.94528 0.00098 0.00217 0.00135 0.00351 1.94879 A17 1.85146 -0.00002 -0.00045 0.00071 0.00026 1.85172 A18 1.93030 -0.00053 0.00011 -0.00223 -0.00214 1.92817 A19 1.90965 0.00025 -0.00129 0.00136 0.00007 1.90972 A20 1.88234 -0.00017 -0.00103 0.00049 -0.00054 1.88179 A21 1.92894 0.00175 0.00416 -0.00150 0.00265 1.93159 A22 1.89937 -0.00023 -0.00165 0.00199 0.00036 1.89973 A23 1.88513 -0.00098 -0.00067 -0.00168 -0.00238 1.88275 A24 1.89265 -0.00060 -0.00010 -0.00220 -0.00229 1.89036 A25 1.94649 -0.00022 -0.00074 0.00222 0.00146 1.94795 A26 1.91078 0.00028 -0.00104 0.00123 0.00020 1.91098 A27 2.14223 -0.00015 0.00148 -0.00269 -0.00122 2.14101 A28 2.10978 0.00017 -0.00088 0.00200 0.00112 2.11090 A29 2.03118 -0.00001 -0.00060 0.00069 0.00010 2.03127 A30 1.91412 0.00023 0.00012 0.00129 0.00141 1.91553 A31 1.92723 0.00007 -0.00002 0.00056 0.00053 1.92776 A32 1.92245 -0.00009 0.00032 -0.00109 -0.00077 1.92167 A33 1.90147 -0.00009 -0.00016 0.00026 0.00010 1.90156 A34 1.90114 -0.00009 -0.00007 -0.00056 -0.00063 1.90051 A35 1.89704 -0.00005 -0.00019 -0.00047 -0.00066 1.89638 A36 1.98275 -0.00009 -0.00054 0.00046 -0.00010 1.98265 A37 2.11657 -0.00013 0.00031 -0.00056 -0.00026 2.11632 A38 2.18360 0.00022 0.00038 0.00012 0.00049 2.18408 A39 2.07999 -0.00030 0.00078 -0.00217 -0.00139 2.07860 A40 2.04202 0.00026 -0.00090 0.00212 0.00122 2.04325 A41 2.16116 0.00004 0.00012 0.00005 0.00017 2.16133 A42 2.12984 0.00001 0.00041 -0.00054 -0.00013 2.12972 A43 2.05484 0.00002 -0.00017 0.00031 0.00014 2.05497 A44 2.09849 -0.00003 -0.00024 0.00023 -0.00001 2.09848 A45 1.99730 0.00004 -0.00002 0.00003 0.00001 1.99731 A46 2.07151 0.00010 0.00002 0.00031 0.00033 2.07184 A47 2.21432 -0.00014 0.00000 -0.00038 -0.00038 2.21395 A48 2.04660 -0.00003 0.00015 -0.00034 -0.00019 2.04642 A49 2.11355 0.00000 0.00003 0.00002 0.00006 2.11360 A50 2.12303 0.00003 -0.00018 0.00032 0.00013 2.12317 A51 2.07027 -0.00001 0.00001 -0.00002 -0.00001 2.07025 A52 2.12568 -0.00010 0.00010 -0.00058 -0.00048 2.12521 A53 2.08724 0.00011 -0.00011 0.00061 0.00049 2.08773 A54 1.92969 0.00024 0.00078 -0.00057 0.00028 1.92997 A55 2.13784 0.00003 -0.00046 0.00095 0.00045 2.13829 A56 2.21564 -0.00027 -0.00031 -0.00037 -0.00072 2.21492 A57 1.92822 0.00011 -0.00025 0.00053 0.00026 1.92848 A58 2.11066 -0.00019 0.00021 -0.00098 -0.00076 2.10990 A59 2.24429 0.00008 0.00005 0.00046 0.00051 2.24480 A60 2.06994 -0.00001 0.00005 -0.00008 -0.00003 2.06991 A61 2.08595 -0.00000 0.00004 -0.00008 -0.00004 2.08591 A62 2.12729 0.00001 -0.00009 0.00017 0.00007 2.12736 A63 2.12838 -0.00006 0.00009 -0.00025 -0.00016 2.12822 A64 2.08323 0.00011 -0.00002 0.00038 0.00036 2.08359 A65 2.07157 -0.00004 -0.00007 -0.00013 -0.00020 2.07137 A66 2.00712 -0.00008 -0.00005 -0.00002 -0.00008 2.00704 A67 2.12251 0.00004 0.00016 -0.00014 0.00003 2.12254 A68 2.15354 0.00004 -0.00012 0.00016 0.00005 2.15359 A69 2.11056 0.00003 0.00004 0.00005 0.00010 2.11066 A70 2.09885 -0.00004 -0.00005 -0.00011 -0.00016 2.09868 A71 2.07373 0.00001 0.00001 0.00005 0.00007 2.07380 A72 2.10789 0.00004 0.00002 0.00010 0.00013 2.10801 A73 2.07149 -0.00003 -0.00008 -0.00005 -0.00013 2.07136 A74 2.10380 -0.00001 0.00006 -0.00005 0.00000 2.10380 A75 2.09372 0.00003 0.00002 0.00010 0.00012 2.09384 A76 2.10131 -0.00002 0.00003 -0.00008 -0.00005 2.10126 A77 2.08815 -0.00001 -0.00005 -0.00002 -0.00007 2.08808 A78 2.09586 0.00003 0.00004 0.00007 0.00011 2.09597 A79 2.09961 -0.00001 0.00002 -0.00001 0.00000 2.09961 A80 2.08772 -0.00002 -0.00005 -0.00006 -0.00012 2.08761 A81 2.08676 -0.00008 -0.00005 -0.00021 -0.00026 2.08650 A82 2.09628 0.00004 0.00003 0.00012 0.00014 2.09642 A83 2.10014 0.00004 0.00003 0.00009 0.00012 2.10026 A84 3.14035 -0.00001 -0.00005 -0.00006 -0.00011 3.14024 A85 3.14117 -0.00000 0.00002 -0.00018 -0.00017 3.14100 D1 0.00111 0.00019 0.00443 0.00253 0.00696 0.00807 D2 -3.11697 0.00003 -0.00148 0.00164 0.00014 -3.11682 D3 -0.00015 -0.00022 -0.00305 -0.00480 -0.00785 -0.00800 D4 3.13579 -0.00010 -0.00085 -0.00331 -0.00416 3.13163 D5 -2.84084 0.00016 -0.00490 0.00983 0.00492 -2.83591 D6 -0.76058 0.00032 -0.00298 0.00720 0.00422 -0.75636 D7 1.35688 0.00033 -0.00304 0.00934 0.00631 1.36319 D8 3.03434 -0.00017 -0.00111 -0.00537 -0.00652 3.02782 D9 0.01641 -0.00021 -0.00146 -0.00250 -0.00397 0.01244 D10 -1.02971 -0.00005 -0.00600 0.00348 -0.00252 -1.03223 D11 1.04683 0.00012 -0.00464 0.00112 -0.00352 1.04331 D12 3.11977 -0.00023 -0.00718 0.00276 -0.00443 3.11535 D13 1.95874 0.00001 -0.00564 -0.00000 -0.00564 1.95309 D14 -2.24792 0.00018 -0.00428 -0.00236 -0.00664 -2.25455 D15 -0.17497 -0.00017 -0.00682 -0.00073 -0.00755 -0.18251 D16 -0.02287 0.00022 0.00123 0.00295 0.00418 -0.01869 D17 3.11190 0.00030 0.00117 0.00534 0.00653 3.11843 D18 -3.02374 0.00004 0.00080 0.00616 0.00692 -3.01682 D19 0.11104 0.00013 0.00074 0.00856 0.00927 0.12031 D20 -0.00174 -0.00011 -0.00450 0.00050 -0.00399 -0.00573 D21 3.11528 0.00006 0.00171 0.00143 0.00312 3.11840 D22 0.00164 -0.00007 0.00209 -0.00442 -0.00232 -0.00068 D23 -3.12953 -0.00000 0.00152 -0.00041 0.00111 -3.12842 D24 -0.00525 0.00013 0.00129 0.00135 0.00263 -0.00262 D25 3.13098 0.00006 -0.00022 0.00109 0.00086 3.13185 D26 0.01817 -0.00012 -0.00041 -0.00196 -0.00237 0.01581 D27 -3.11623 -0.00021 -0.00034 -0.00449 -0.00485 -3.12108 D28 -0.00786 -0.00001 -0.00059 0.00033 -0.00025 -0.00811 D29 3.13920 0.00006 0.00096 0.00060 0.00155 3.14075 D30 -0.89047 0.00019 -0.00356 -0.00080 -0.00436 -0.89483 D31 1.27301 -0.00014 -0.00158 -0.00379 -0.00537 1.26765 D32 -2.96581 0.00016 -0.00194 -0.00207 -0.00401 -2.96982 D33 -2.95320 -0.00010 -0.00364 -0.00091 -0.00455 -2.95775 D34 -0.78972 -0.00043 -0.00166 -0.00389 -0.00556 -0.79528 D35 1.25464 -0.00013 -0.00202 -0.00218 -0.00420 1.25044 D36 1.21127 0.00012 -0.00653 0.00244 -0.00408 1.20719 D37 -2.90843 -0.00021 -0.00455 -0.00054 -0.00509 -2.91352 D38 -0.86407 0.00009 -0.00491 0.00117 -0.00374 -0.86781 D39 1.23922 0.00052 0.00360 0.00213 0.00573 1.24495 D40 -0.84139 0.00013 0.00319 0.00194 0.00514 -0.83625 D41 -2.94667 0.00032 0.00500 0.00047 0.00548 -2.94119 D42 -2.99378 0.00021 0.00336 0.00128 0.00461 -2.98917 D43 1.20880 -0.00018 0.00295 0.00108 0.00402 1.21282 D44 -0.89648 0.00001 0.00475 -0.00039 0.00436 -0.89212 D45 -0.88437 0.00021 0.00550 -0.00238 0.00312 -0.88125 D46 -2.96498 -0.00018 0.00509 -0.00257 0.00253 -2.96245 D47 1.21293 0.00000 0.00690 -0.00404 0.00287 1.21580 D48 -3.04359 -0.00022 0.00618 -0.00141 0.00478 -3.03881 D49 0.09906 -0.00024 0.00631 -0.00005 0.00627 0.10533 D50 1.17444 0.00033 0.00874 -0.00261 0.00613 1.18057 D51 -1.96610 0.00031 0.00887 -0.00125 0.00762 -1.95848 D52 -0.94324 0.00023 0.00512 0.00206 0.00718 -0.93606 D53 2.19941 0.00021 0.00525 0.00342 0.00867 2.20808 D54 1.11566 0.00026 0.00252 -0.00258 -0.00006 1.11560 D55 -0.97992 0.00017 0.00266 -0.00408 -0.00141 -0.98133 D56 -3.07534 0.00024 0.00271 -0.00314 -0.00043 -3.07577 D57 -1.05630 -0.00027 -0.00060 -0.00165 -0.00225 -1.05855 D58 3.13131 -0.00036 -0.00046 -0.00315 -0.00361 3.12770 D59 1.03589 -0.00029 -0.00041 -0.00221 -0.00262 1.03327 D60 -3.12737 0.00010 0.00141 -0.00174 -0.00033 -3.12770 D61 1.06024 0.00002 0.00155 -0.00324 -0.00169 1.05855 D62 -1.03518 0.00009 0.00159 -0.00230 -0.00071 -1.03589 D63 1.87505 0.00035 0.00036 0.00218 0.00255 1.87760 D64 -1.24019 0.00017 -0.00626 0.00117 -0.00509 -1.24528 D65 -2.23808 0.00004 0.00247 -0.00036 0.00210 -2.23598 D66 0.92986 -0.00014 -0.00416 -0.00137 -0.00553 0.92433 D67 -0.15049 -0.00007 0.00032 0.00029 0.00062 -0.14987 D68 3.01745 -0.00025 -0.00630 -0.00072 -0.00702 3.01043 D69 -0.00219 0.00012 0.00094 0.00177 0.00270 0.00052 D70 3.13434 0.00004 -0.00016 0.00266 0.00251 3.13685 D71 3.13840 0.00014 0.00081 0.00047 0.00128 3.13967 D72 -0.00826 0.00006 -0.00028 0.00136 0.00108 -0.00718 D73 -3.13696 -0.00004 0.00003 -0.00240 -0.00236 -3.13932 D74 0.00977 0.00001 0.00026 -0.00183 -0.00156 0.00820 D75 0.00562 -0.00006 0.00016 -0.00112 -0.00096 0.00466 D76 -3.13084 -0.00001 0.00039 -0.00055 -0.00016 -3.13100 D77 3.14131 -0.00010 -0.00089 0.00032 -0.00056 3.14074 D78 0.00126 -0.00008 -0.00073 0.00025 -0.00048 0.00078 D79 0.00468 -0.00002 0.00018 -0.00055 -0.00037 0.00431 D80 -3.13537 -0.00000 0.00034 -0.00062 -0.00028 -3.13565 D81 0.00027 0.00002 0.00005 0.00011 0.00015 0.00043 D82 3.14043 0.00003 0.00006 0.00043 0.00049 3.14092 D83 3.13660 -0.00003 -0.00019 -0.00048 -0.00066 3.13594 D84 -0.00642 -0.00002 -0.00017 -0.00015 -0.00033 -0.00675 D85 -0.00077 0.00021 0.00131 0.00624 0.00754 0.00677 D86 -3.13616 0.00009 -0.00111 0.00461 0.00350 -3.13266 D87 3.12939 0.00014 0.00194 0.00185 0.00379 3.13318 D88 -0.00599 0.00001 -0.00048 0.00022 -0.00026 -0.00625 D89 -3.02001 0.00003 0.00118 0.00230 0.00348 -3.01653 D90 0.12592 0.00002 0.00127 0.00193 0.00319 0.12912 D91 0.13344 0.00010 0.00052 0.00685 0.00738 0.14082 D92 -3.00381 0.00009 0.00061 0.00648 0.00709 -2.99672 D93 3.14116 0.00001 -0.00009 0.00032 0.00023 3.14139 D94 0.00183 -0.00003 0.00005 -0.00057 -0.00052 0.00131 D95 -0.00198 -0.00001 -0.00024 0.00039 0.00015 -0.00183 D96 -3.14132 -0.00005 -0.00011 -0.00050 -0.00061 3.14126 D97 3.13968 -0.00001 -0.00002 -0.00011 -0.00014 3.13955 D98 -0.00419 0.00003 -0.00016 0.00078 0.00062 -0.00356 D99 -0.00051 -0.00002 -0.00004 -0.00043 -0.00046 -0.00098 D100 3.13880 0.00002 -0.00017 0.00047 0.00030 3.13910 D101 -3.13226 0.00000 0.00009 0.00020 0.00029 -3.13197 D102 0.01942 0.00001 0.00016 0.00044 0.00060 0.02002 D103 0.00502 0.00001 0.00001 0.00057 0.00057 0.00560 D104 -3.12649 0.00002 0.00007 0.00081 0.00088 -3.12560 D105 3.13306 -0.00000 -0.00012 -0.00012 -0.00024 3.13283 D106 -0.00415 -0.00002 0.00007 -0.00087 -0.00080 -0.00495 D107 -0.00433 -0.00001 -0.00004 -0.00047 -0.00051 -0.00484 D108 -3.14155 -0.00003 0.00016 -0.00122 -0.00107 3.14057 D109 -0.00236 -0.00000 0.00001 -0.00025 -0.00024 -0.00260 D110 -3.13953 -0.00000 0.00003 -0.00007 -0.00005 -3.13958 D111 3.12929 -0.00001 -0.00005 -0.00049 -0.00055 3.12875 D112 -0.00788 -0.00001 -0.00004 -0.00032 -0.00036 -0.00823 D113 0.00100 0.00000 0.00005 0.00007 0.00012 0.00111 D114 -3.13907 -0.00000 0.00005 -0.00005 0.00001 -3.13906 D115 3.13813 0.00002 -0.00015 0.00083 0.00069 3.13881 D116 -0.00194 0.00002 -0.00014 0.00072 0.00058 -0.00136 D117 -0.00107 -0.00000 -0.00000 -0.00016 -0.00016 -0.00123 D118 -3.14099 0.00000 -0.00000 0.00005 0.00004 -3.14095 D119 3.13613 -0.00001 -0.00002 -0.00034 -0.00036 3.13578 D120 -0.00379 -0.00000 -0.00002 -0.00013 -0.00015 -0.00394 D121 0.00175 0.00000 -0.00003 0.00026 0.00023 0.00197 D122 -3.14152 -0.00000 -0.00003 0.00005 0.00002 -3.14150 D123 -3.14136 0.00001 -0.00003 0.00037 0.00033 -3.14103 D124 -0.00144 0.00000 -0.00003 0.00016 0.00013 -0.00132 Item Value Threshold Converged? Maximum Force 0.001747 0.000002 NO RMS Force 0.000250 0.000001 NO Maximum Displacement 0.069263 0.000006 NO RMS Displacement 0.014780 0.000004 NO Predicted change in Energy=-3.839850D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.722102 -1.704787 2.603766 2 9 0 -3.539984 -0.951955 1.776752 3 9 0 -7.017336 -0.929153 -1.383076 4 8 0 -0.804859 0.248910 -1.278710 5 7 0 -2.093119 2.000657 0.744967 6 7 0 1.552500 -1.089631 0.242197 7 7 0 -1.826367 2.733751 -0.371061 8 7 0 -3.644636 3.557493 0.702528 9 7 0 8.633611 0.992290 -1.676903 10 6 0 -1.510675 -0.230093 -0.152942 11 6 0 -0.882937 -1.610873 0.240861 12 6 0 -1.341140 0.787135 1.011042 13 6 0 -3.001274 -0.423482 -0.480197 14 6 0 -0.801130 -2.550539 -0.972476 15 6 0 0.476163 -1.444531 0.871631 16 6 0 -3.946018 -0.773077 0.486632 17 6 0 -3.479033 -0.256703 -1.784639 18 6 0 2.648790 -0.989819 1.081059 19 6 0 -5.295497 -0.948195 0.219737 20 6 0 -4.825515 -0.423734 -2.105885 21 6 0 -3.185796 2.501293 1.357947 22 6 0 2.385277 -1.281531 2.398621 23 6 0 -5.713623 -0.765794 -1.093714 24 6 0 3.942184 -0.578238 0.509054 25 6 0 -2.784965 3.653000 -0.345749 26 6 0 5.128450 -0.596734 1.263154 27 6 0 3.999454 -0.148356 -0.828555 28 6 0 6.334060 -0.193602 0.706358 29 6 0 5.201559 0.255977 -1.394231 30 6 0 6.380556 0.238054 -0.630633 31 6 0 7.623403 0.654106 -1.208789 32 1 0 -1.550254 -2.044293 0.992475 33 1 0 -0.282674 1.039443 1.094420 34 1 0 -1.692291 0.376978 1.956211 35 1 0 -0.126412 -2.130583 -1.718932 36 1 0 -1.789037 -2.682008 -1.420969 37 1 0 -0.423699 -3.529224 -0.664978 38 1 0 -0.991178 1.205207 -1.352467 39 1 0 -2.763139 0.004787 -2.554162 40 1 0 -5.990969 -1.214425 1.005477 41 1 0 -5.191113 -0.292912 -3.117569 42 1 0 -3.598705 2.065384 2.256705 43 1 0 3.062051 -1.269104 3.240103 44 1 0 -2.857212 4.417378 -1.106630 45 1 0 5.116085 -0.937846 2.293070 46 1 0 3.085126 -0.135014 -1.410172 47 1 0 7.244456 -0.213176 1.295652 48 1 0 5.236357 0.588383 -2.426201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.406368 0.000000 3 F 8.740447 4.698619 0.000000 4 O 4.606751 4.273035 6.324049 0.000000 5 N 5.011079 3.446145 6.112305 2.970437 0.000000 6 N 2.577786 5.320452 8.724068 3.108375 4.805538 7 N 5.919873 4.597174 6.433289 2.835796 1.361654 8 N 7.097513 4.636813 5.987892 4.789192 2.198351 9 N 9.390971 12.802509 15.771190 9.476069 11.042871 10 C 3.841803 2.891867 5.685528 1.412435 2.474212 11 C 2.858022 3.138954 6.382223 2.402912 3.842110 12 C 3.606024 2.906142 6.395049 2.412519 1.452206 13 C 5.001609 2.379772 4.147246 2.431865 2.863952 14 C 3.978070 4.197028 6.437290 2.816151 5.033113 15 C 1.768759 4.146241 7.842312 3.022040 4.299602 16 C 5.209768 1.364285 3.599050 3.745366 3.345680 17 C 6.245364 3.629132 3.623953 2.768178 3.662695 18 C 2.557722 6.227868 9.975451 4.362413 5.616191 19 C 6.516711 2.346516 2.352468 4.883055 4.384839 20 C 7.389044 4.123892 2.362622 4.159608 4.633683 21 C 5.874933 3.496537 5.827681 4.206430 1.349194 22 C 1.728404 5.966913 10.140736 5.103134 5.793389 23 C 7.481418 3.605404 1.345394 5.015956 4.913456 24 C 4.003232 7.597997 11.127191 5.139523 6.567438 25 C 7.050179 5.126468 6.323381 4.047105 2.097272 26 C 4.737185 8.690898 12.435158 6.510019 7.691945 27 C 4.994431 8.017264 11.058337 4.841683 6.649337 28 C 6.113748 9.960802 13.533904 7.422970 8.708249 29 C 6.316178 9.377036 12.276239 6.007533 7.799513 30 C 6.801035 10.277584 13.469672 7.214591 8.763688 31 C 8.229696 11.666794 14.727128 8.438286 10.002058 32 H 2.806265 2.401524 6.064303 3.312503 4.088714 33 H 3.289148 3.878313 7.441037 2.555262 2.079366 34 H 3.253055 2.283033 6.419730 3.356881 2.064972 35 H 4.425720 5.026076 7.002933 2.513180 5.196718 36 H 4.843477 4.035383 5.514440 3.095016 5.168278 37 H 3.914859 4.723938 7.124050 3.846589 5.945964 38 H 5.201459 4.576218 6.393044 0.977067 2.499248 39 H 6.455522 4.502850 4.510197 2.349731 3.913652 40 H 6.918114 2.582845 2.615339 5.852743 5.059432 41 H 8.348244 5.207201 2.597760 4.786878 5.456850 42 H 5.744912 3.055837 5.822568 4.858427 2.134556 43 H 2.463759 6.769700 11.094296 6.138162 6.594908 44 H 8.003713 6.132684 6.780004 4.649504 3.138916 45 H 4.471221 8.671465 12.678092 7.015951 7.937508 46 H 4.915259 7.397024 10.133663 3.911095 6.001661 47 H 6.817417 10.820416 14.528831 8.463589 9.612212 48 H 7.137065 9.851985 12.391288 6.158593 8.109996 6 7 8 9 10 6 N 0.000000 7 N 5.139171 0.000000 8 N 6.986981 2.266549 0.000000 9 N 7.626236 10.684056 12.767040 0.000000 10 C 3.205930 2.988579 4.430736 10.330693 0.000000 11 C 2.490592 4.487791 5.878106 10.050819 1.567064 12 C 3.533629 2.436179 3.616097 10.332609 1.555106 13 C 4.658591 3.370525 4.202490 11.781641 1.538304 14 C 3.024774 5.416321 6.942566 10.102584 2.561164 15 C 1.296396 4.929905 6.483042 8.886905 2.544040 16 C 5.513044 4.186455 4.346411 12.885825 2.575807 17 C 5.488001 3.697610 4.556480 12.177345 2.556868 18 C 1.384016 6.000054 7.773579 6.881366 4.404667 19 C 6.849494 5.093195 4.822827 14.190940 3.870327 20 C 6.829055 4.687666 5.013166 13.540208 3.852226 21 C 6.049057 2.211686 1.325016 12.295764 3.542497 22 C 2.319592 6.444499 7.915348 7.798836 4.774352 23 C 7.395004 5.280133 5.118399 14.466309 4.340138 24 C 2.458318 6.709698 8.643005 5.408738 5.503919 25 C 6.453823 1.328371 1.359059 11.799797 4.091381 26 C 3.751362 7.882402 9.723114 4.843045 6.798363 27 C 2.831977 6.515829 8.631897 4.847285 5.551996 28 C 4.886883 8.736292 10.660446 3.517699 7.891743 29 C 4.219501 7.521833 9.672206 3.521512 6.843329 30 C 5.082785 8.581927 10.644270 2.596114 7.919526 31 C 6.480882 9.712098 11.792009 1.163624 9.237316 32 H 3.331873 4.976462 5.987530 10.957076 2.145896 33 H 2.937193 2.720533 4.218643 9.337162 2.162318 34 H 3.951893 3.314898 3.936883 10.963685 2.202282 35 H 2.783587 5.326194 7.113057 9.300113 2.824955 36 H 4.058036 5.516715 6.847179 11.054300 2.774395 37 H 3.268019 6.424852 7.903548 10.173640 3.511121 38 H 3.778828 1.999286 4.098425 9.632609 1.941346 39 H 5.257578 3.618110 4.899468 11.473041 2.718399 40 H 7.583014 5.901429 5.326187 15.031404 4.731161 41 H 7.576220 5.293913 5.640067 13.958877 4.726371 42 H 6.367675 3.239298 2.154986 12.893966 3.928801 43 H 3.361308 7.277360 8.643782 7.767440 5.788102 44 H 7.182761 2.106728 2.152322 12.003977 4.931700 45 H 4.114395 8.293120 9.974373 5.644387 7.099143 46 H 2.447562 5.782069 7.961646 5.668126 4.765612 47 H 5.854597 9.682052 11.538720 3.495566 8.874178 48 H 4.848390 7.662132 9.873023 3.502274 7.166593 11 12 13 14 15 11 C 0.000000 12 C 2.559995 0.000000 13 C 2.533214 2.538786 0.000000 14 C 1.536831 3.919952 3.099571 0.000000 15 C 1.507546 2.881382 3.868145 2.501093 0.000000 16 C 3.185086 3.081340 1.396251 3.895983 4.489406 17 C 3.560357 3.670969 1.399156 3.618350 4.910222 18 C 3.683033 4.368296 5.889098 4.307528 2.229558 19 C 4.462093 4.390270 2.455340 4.918151 5.829526 20 C 4.739245 4.829318 2.443505 4.690799 6.165665 21 C 4.843651 2.541936 3.459355 6.052976 5.405181 22 C 3.930091 4.482292 6.167558 4.809144 2.450098 23 C 5.082399 5.095115 2.801860 5.228059 6.529680 24 C 4.941665 5.479941 7.015282 5.346395 3.590993 25 C 5.627627 3.484063 4.084430 6.543110 6.172665 26 C 6.181451 6.620744 8.316351 6.631389 4.745084 27 C 5.207720 5.725488 7.014787 5.369992 4.121199 28 C 7.369558 7.743602 9.413247 7.699648 5.992253 29 C 6.571129 6.991021 8.281520 6.639780 5.509557 30 C 7.545619 7.913355 9.406327 7.711662 6.320582 31 C 8.921291 9.236253 10.704008 9.016560 7.734045 32 H 1.094572 2.839201 2.627023 2.162985 2.116763 33 H 2.848342 1.091312 3.465596 4.174785 2.606836 34 H 2.747551 1.088522 2.879281 4.235769 3.032557 35 H 2.164074 4.176291 3.565598 1.090323 2.746777 36 H 2.174862 4.260311 2.730478 1.092881 3.452318 37 H 2.170602 4.720350 4.040256 1.093085 2.741691 38 H 3.237394 2.425579 2.730195 3.779702 3.757768 39 H 3.735997 3.917248 2.131068 3.588997 4.932510 40 H 5.180136 5.062330 3.430904 5.712437 6.472609 41 H 5.619293 5.747541 3.430477 5.382402 7.025522 42 H 4.995387 2.877880 3.747268 6.289736 5.553601 43 H 4.967413 5.346487 7.163771 5.857650 3.511018 44 H 6.484852 4.467849 4.883349 7.266178 7.027580 45 H 6.375954 6.805506 8.593433 6.948237 4.879148 46 H 4.544182 5.128789 6.163791 4.596665 3.705152 47 H 8.313884 8.648358 10.400618 8.679812 6.892447 48 H 7.028207 7.424124 8.524632 6.958261 6.137416 16 17 18 19 20 16 C 0.000000 17 C 2.375581 0.000000 18 C 6.625089 6.804402 0.000000 19 C 1.386720 2.791993 7.990951 0.000000 20 C 2.759837 1.394315 8.145078 2.429910 0.000000 21 C 3.472554 4.191465 6.804919 4.200634 4.821057 22 C 6.633214 7.275992 1.374957 7.990803 8.545286 23 C 2.371070 2.393731 8.643481 1.390415 1.389328 24 C 7.890640 7.774244 1.472908 9.249612 9.150647 25 C 4.650921 4.223495 7.288157 5.271958 4.886889 26 C 9.109339 9.137473 2.517219 10.481932 10.510080 27 C 8.077780 7.540133 2.485756 9.388012 8.921182 28 C 10.298742 10.124517 3.788876 11.664168 11.510769 29 C 9.395465 8.704477 3.767718 10.688456 10.075250 30 C 10.435938 9.939216 4.285283 11.766926 11.322119 31 C 11.779762 11.154606 5.717750 13.096031 12.527652 32 H 2.758904 3.824660 4.330327 3.978115 4.790969 33 H 4.132158 4.492848 3.565327 5.462981 5.746324 34 H 2.926018 4.193800 4.634545 4.213611 5.192192 35 H 4.614837 3.841329 4.104027 5.645876 5.014443 36 H 3.454783 2.978330 5.368235 4.241849 3.845662 37 H 4.618363 4.614986 4.351714 5.583802 5.576403 38 H 4.003370 2.917768 4.897913 5.063213 4.233583 39 H 3.354206 1.083072 6.594925 3.874987 2.153596 40 H 2.155415 3.874507 8.643008 1.082566 3.415268 41 H 3.843316 2.170077 8.920663 3.402632 1.083642 42 H 3.363131 4.662496 7.053198 4.013726 5.170393 43 H 7.545905 8.310160 2.215910 8.892367 9.565978 44 H 5.537582 4.763758 8.021210 6.041015 5.320629 45 H 9.241865 9.537699 2.749403 10.616018 10.883498 46 H 7.310402 6.575957 2.669703 8.576287 7.946422 47 H 11.233642 11.157208 4.665767 12.607469 12.541890 48 H 9.729038 8.779737 4.635418 10.967315 10.117720 21 22 23 24 25 21 C 0.000000 22 C 6.813928 0.000000 23 C 4.803583 8.834850 0.000000 24 C 7.811033 2.547361 9.789722 0.000000 25 C 2.095155 7.655884 5.353712 7.993034 0.000000 26 C 8.873187 3.046840 11.096574 1.405786 9.125291 27 C 7.964249 3.782105 9.736294 1.406156 7.791774 28 C 9.915377 4.431731 12.194849 2.430626 9.952883 29 C 9.108439 4.968008 10.967020 2.429903 8.742061 30 C 10.029547 5.239063 12.144601 2.812628 9.785182 31 C 11.262283 6.648162 13.412890 4.245118 10.866108 32 H 4.844680 4.248230 4.829118 5.705251 5.981179 33 H 3.261070 3.769061 6.127154 4.561685 3.894384 34 H 2.664806 4.424131 5.174851 5.895254 4.150334 35 H 6.346755 4.897317 5.785367 4.891541 6.511786 36 H 6.044826 5.828851 4.379652 6.402947 6.502330 37 H 6.934591 4.725263 5.983616 5.398853 7.567155 38 H 3.720555 5.626276 5.123796 5.566328 3.197317 39 H 4.660019 7.258847 3.381133 7.394902 4.264625 40 H 4.669025 8.491575 2.164439 9.965878 5.982985 41 H 5.644389 9.423768 2.143041 9.831120 5.389134 42 H 1.080868 6.857844 4.869677 8.179733 3.155228 43 H 7.536179 1.079940 9.800395 2.951365 8.442335 44 H 3.139027 8.499885 5.918152 8.590600 1.080941 45 H 9.034565 2.754373 11.348237 2.165657 9.511351 46 H 7.344186 4.038713 8.827005 2.148121 7.066825 47 H 10.777866 5.096033 13.188111 3.414236 10.873399 48 H 9.429298 5.907973 11.113567 3.413445 8.835256 26 27 28 29 30 26 C 0.000000 27 C 2.418868 0.000000 28 C 1.387816 2.794350 0.000000 29 C 2.791802 1.388715 2.428406 0.000000 30 C 2.418899 2.420358 1.405715 1.404791 0.000000 31 C 3.728256 3.731156 2.459431 2.461346 1.432491 32 H 6.839136 6.140846 8.103662 7.521608 8.410787 33 H 5.655600 4.842037 6.741822 6.073221 6.929406 34 H 6.924662 6.358212 8.143096 7.665851 8.478321 35 H 6.233707 4.663128 7.167400 5.847082 7.009670 36 H 7.707432 6.346415 8.757990 7.582935 8.711696 37 H 6.568376 5.569679 7.659912 6.819317 7.777626 38 H 6.894804 5.197406 7.736572 6.265203 7.469866 39 H 8.786974 6.980963 9.665888 8.052636 9.346740 40 H 11.139543 10.213165 12.370849 11.540943 12.563487 41 H 11.215009 9.472434 12.143389 10.548877 11.847798 42 H 9.178086 8.494204 10.303709 9.697831 10.548058 43 H 2.937756 4.323052 4.275817 5.327327 5.316634 44 H 9.722551 8.242398 10.441626 9.074346 10.150354 45 H 1.085005 3.408034 2.134249 3.876687 3.395536 46 H 3.396326 1.083722 3.877977 2.152305 3.406864 47 H 2.150734 3.878981 1.084653 3.410132 2.158820 48 H 3.876530 2.150624 3.410188 1.084743 2.157774 31 32 33 34 35 31 C 0.000000 32 H 9.812385 0.000000 33 H 8.243743 3.335653 0.000000 34 H 9.842569 2.609889 1.780046 0.000000 35 H 8.250719 3.063739 4.241277 4.716622 0.000000 36 H 9.988428 2.507670 4.737669 4.557643 1.776844 37 H 9.085804 2.494253 4.897764 4.872205 1.776344 38 H 8.633386 4.046056 2.552785 3.482079 3.465489 39 H 10.493421 4.271820 4.531597 4.650667 3.494244 40 H 13.919250 4.517610 6.137790 4.681356 6.531063 41 H 12.990462 5.763302 6.603696 6.199496 5.566365 42 H 11.829500 4.762760 3.660536 2.564260 6.743045 43 H 6.655622 5.189038 4.595707 5.192469 5.958227 44 H 11.136244 6.918640 4.783651 5.202199 7.120953 45 H 4.591728 6.881558 5.873076 6.942349 6.708394 46 H 4.610772 5.559209 4.358257 5.866719 3.793626 47 H 2.677313 8.988428 7.633298 8.980539 8.191084 48 H 2.680373 8.042165 6.561854 8.200999 6.054114 36 37 38 39 40 36 H 0.000000 37 H 1.775794 0.000000 38 H 3.968843 4.817626 0.000000 39 H 3.074389 4.640176 2.454572 0.000000 40 H 5.069288 6.256454 6.034272 4.957459 0.000000 41 H 4.490028 6.262360 4.795769 2.510201 4.299822 42 H 6.271995 7.065164 4.534889 5.299874 4.248017 43 H 6.874223 5.701602 6.606253 8.314394 9.324898 44 H 7.186174 8.322592 3.722977 4.644907 6.782230 45 H 8.032241 6.793710 7.428410 9.298730 11.184858 46 H 5.499523 4.938404 4.291361 5.960743 9.453888 47 H 9.750854 8.581425 8.766414 10.724763 13.276415 48 H 7.814224 7.217536 6.349454 8.021776 11.877684 41 42 43 44 45 41 H 0.000000 42 H 6.081130 0.000000 43 H 10.463635 7.513425 0.000000 44 H 5.628304 4.170577 9.288048 0.000000 45 H 11.658871 9.217824 2.285970 10.188711 0.000000 46 H 8.451998 7.934818 4.786622 7.491848 4.299225 47 H 13.195691 11.121583 4.731637 11.369111 2.459666 48 H 10.487459 10.107891 6.347035 9.050322 4.961386 46 47 48 46 H 0.000000 47 H 4.962623 0.000000 48 H 2.486647 4.304317 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2825672 0.0625643 0.0598801 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3098.1463520057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3098.0875127244 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= 0.000147 -0.000233 -0.000496 Rot= 1.000000 0.000268 0.000009 0.000019 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48332687 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000043410 0.000277992 0.000102772 2 9 -0.000204144 0.000008796 0.000059863 3 9 0.000029256 -0.000006869 0.000008625 4 8 -0.000346681 -0.000389112 -0.000085904 5 7 0.000384116 0.000190909 0.000323997 6 7 0.000148039 0.000091145 0.000066240 7 7 -0.000244629 0.000243457 -0.000279612 8 7 0.000109058 -0.000070842 0.000133074 9 7 0.000002965 -0.000003170 -0.000003439 10 6 -0.000200967 0.000145936 0.000034609 11 6 -0.000098415 0.000189936 0.000221372 12 6 -0.000028668 -0.000289732 -0.000157181 13 6 0.000276564 -0.000058815 -0.000104082 14 6 0.000043734 0.000144415 -0.000021091 15 6 0.000118192 -0.000372021 -0.000237682 16 6 -0.000107259 -0.000062224 0.000007975 17 6 0.000013501 0.000024978 0.000007994 18 6 -0.000214158 0.000167621 -0.000006099 19 6 0.000005513 -0.000019880 0.000007710 20 6 -0.000021470 0.000003589 0.000004061 21 6 -0.000425130 -0.000116958 -0.000224688 22 6 0.000072803 -0.000286174 -0.000105164 23 6 -0.000005384 0.000002877 0.000027781 24 6 0.000030347 0.000052257 -0.000034476 25 6 0.000083831 0.000006218 0.000089988 26 6 0.000016422 -0.000038931 0.000002488 27 6 0.000017079 0.000035074 0.000064281 28 6 -0.000024296 0.000008943 -0.000002720 29 6 -0.000028847 -0.000021020 0.000002208 30 6 0.000019001 -0.000005807 -0.000002344 31 6 -0.000001682 0.000006689 0.000004922 32 1 0.000164713 -0.000034425 -0.000029304 33 1 0.000060927 -0.000000596 -0.000030480 34 1 0.000016700 0.000095611 0.000026099 35 1 0.000007422 -0.000048007 0.000013838 36 1 0.000016041 -0.000072845 -0.000014194 37 1 0.000019880 -0.000051842 -0.000015296 38 1 0.000175065 0.000116844 0.000096881 39 1 0.000057148 0.000038825 -0.000018413 40 1 -0.000008414 -0.000003090 0.000002067 41 1 0.000044591 0.000014751 -0.000013074 42 1 0.000028181 0.000136136 0.000063714 43 1 -0.000038362 0.000001958 0.000042998 44 1 0.000007801 0.000002133 -0.000017902 45 1 -0.000009708 -0.000038715 -0.000000434 46 1 -0.000002013 -0.000015629 -0.000016882 47 1 0.000000617 -0.000004381 0.000007603 48 1 -0.000002691 0.000003993 -0.000002701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425130 RMS 0.000122808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000671978 RMS 0.000106083 Search for a local minimum. Step number 8 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.48D-05 DEPred=-3.84D-05 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 3.3879D-01 1.2772D-01 Trust test= 9.08D-01 RLast= 4.26D-02 DXMaxT set to 2.01D-01 ITU= 1 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00234 0.00243 0.00356 0.00636 0.00730 Eigenvalues --- 0.00945 0.01075 0.01226 0.01360 0.01417 Eigenvalues --- 0.01654 0.01655 0.01732 0.01746 0.01808 Eigenvalues --- 0.01974 0.02017 0.02019 0.02085 0.02092 Eigenvalues --- 0.02111 0.02115 0.02129 0.02131 0.02144 Eigenvalues --- 0.02163 0.02169 0.02187 0.02196 0.02227 Eigenvalues --- 0.02228 0.02239 0.02310 0.02384 0.02430 Eigenvalues --- 0.02451 0.02616 0.03417 0.04004 0.04741 Eigenvalues --- 0.04915 0.05506 0.05560 0.05627 0.05675 Eigenvalues --- 0.05833 0.06675 0.07869 0.09264 0.12817 Eigenvalues --- 0.15526 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16022 0.16024 0.16460 0.16514 Eigenvalues --- 0.17352 0.18182 0.19373 0.22000 0.22424 Eigenvalues --- 0.22963 0.23202 0.23495 0.23511 0.23725 Eigenvalues --- 0.23999 0.24247 0.24616 0.24851 0.24954 Eigenvalues --- 0.25000 0.25000 0.25000 0.25043 0.25094 Eigenvalues --- 0.26504 0.26700 0.28234 0.28438 0.28931 Eigenvalues --- 0.31230 0.32150 0.32898 0.34075 0.34414 Eigenvalues --- 0.34487 0.34541 0.34741 0.34826 0.35258 Eigenvalues --- 0.35385 0.35427 0.35440 0.35534 0.35557 Eigenvalues --- 0.35571 0.35643 0.35867 0.35878 0.36019 Eigenvalues --- 0.37048 0.40590 0.40967 0.41146 0.41847 Eigenvalues --- 0.42460 0.43292 0.44674 0.44753 0.44874 Eigenvalues --- 0.46101 0.46524 0.46587 0.46748 0.47083 Eigenvalues --- 0.47533 0.47629 0.48121 0.48421 0.50266 Eigenvalues --- 0.52145 0.52364 0.53987 0.55981 0.57160 Eigenvalues --- 0.60500 0.65091 1.25382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.66102524D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24502 2.79396 -1.11184 -0.79377 -0.44760 RFO-DIIS coefs: -0.75609 0.06568 0.00464 Iteration 1 RMS(Cart)= 0.00634041 RMS(Int)= 0.00009936 Iteration 2 RMS(Cart)= 0.00002652 RMS(Int)= 0.00009811 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34247 0.00005 -0.00001 0.00011 0.00010 3.34257 R2 3.26621 -0.00012 -0.00010 -0.00042 -0.00052 3.26569 R3 2.57812 -0.00001 -0.00002 -0.00005 -0.00007 2.57805 R4 2.54243 -0.00003 -0.00004 -0.00004 -0.00008 2.54235 R5 2.66912 -0.00019 0.00040 -0.00079 -0.00039 2.66872 R6 1.84639 0.00007 0.00021 0.00008 0.00029 1.84668 R7 2.57315 0.00028 0.00006 0.00035 0.00052 2.57367 R8 2.74427 0.00034 -0.00019 0.00058 0.00039 2.74466 R9 2.54961 0.00023 0.00001 0.00022 0.00036 2.54997 R10 2.44983 0.00007 0.00006 0.00009 0.00016 2.44999 R11 2.61541 -0.00008 -0.00002 -0.00022 -0.00024 2.61517 R12 2.51026 -0.00008 0.00009 -0.00009 -0.00008 2.51018 R13 2.50392 -0.00015 -0.00006 -0.00015 -0.00023 2.50369 R14 2.56825 -0.00002 0.00013 -0.00032 -0.00035 2.56790 R15 2.19893 0.00000 0.00001 0.00000 0.00001 2.19894 R16 2.96132 0.00013 -0.00003 -0.00023 -0.00027 2.96105 R17 2.93872 0.00007 -0.00018 -0.00091 -0.00109 2.93763 R18 2.90697 -0.00007 -0.00014 -0.00191 -0.00205 2.90492 R19 2.90419 0.00005 -0.00020 0.00006 -0.00014 2.90405 R20 2.84885 0.00007 0.00023 -0.00004 0.00018 2.84903 R21 2.06844 -0.00011 0.00027 -0.00016 0.00011 2.06855 R22 2.06228 0.00006 0.00001 0.00034 0.00035 2.06263 R23 2.05701 -0.00002 0.00013 0.00004 0.00017 2.05718 R24 2.63853 0.00031 -0.00024 0.00016 -0.00008 2.63845 R25 2.64402 -0.00002 0.00010 -0.00041 -0.00030 2.64372 R26 2.06041 -0.00002 0.00002 -0.00009 -0.00007 2.06034 R27 2.06525 -0.00000 -0.00007 0.00006 -0.00001 2.06524 R28 2.06563 0.00005 -0.00003 0.00020 0.00017 2.06580 R29 2.62052 0.00000 0.00000 -0.00002 -0.00002 2.62050 R30 2.63487 -0.00005 0.00004 -0.00007 -0.00003 2.63484 R31 2.04671 0.00006 0.00006 0.00027 0.00033 2.04704 R32 2.59829 -0.00003 -0.00004 -0.00005 -0.00009 2.59820 R33 2.78339 0.00000 0.00012 0.00003 0.00016 2.78355 R34 2.62750 -0.00003 0.00006 0.00010 0.00016 2.62767 R35 2.04575 0.00001 0.00004 0.00002 0.00006 2.04581 R36 2.62545 -0.00001 0.00006 0.00014 0.00019 2.62564 R37 2.04779 -0.00000 0.00002 -0.00001 0.00001 2.04780 R38 2.04254 -0.00001 0.00003 0.00004 0.00007 2.04262 R39 2.04079 0.00001 -0.00002 0.00003 0.00001 2.04080 R40 2.65655 -0.00001 -0.00003 -0.00001 -0.00004 2.65651 R41 2.65725 -0.00005 -0.00002 -0.00012 -0.00014 2.65711 R42 2.04268 0.00001 0.00001 0.00003 0.00004 2.04273 R43 2.62259 -0.00001 0.00001 -0.00004 -0.00003 2.62257 R44 2.05036 0.00001 0.00002 0.00003 0.00005 2.05041 R45 2.62429 -0.00002 -0.00000 -0.00006 -0.00006 2.62423 R46 2.04794 0.00001 -0.00002 0.00004 0.00002 2.04795 R47 2.65642 0.00001 -0.00001 0.00003 0.00002 2.65643 R48 2.04970 0.00000 -0.00001 0.00002 0.00001 2.04971 R49 2.65467 0.00002 0.00000 0.00003 0.00004 2.65471 R50 2.04987 0.00000 -0.00000 0.00002 0.00001 2.04988 R51 2.70702 0.00000 0.00005 -0.00000 0.00005 2.70707 A1 1.55233 0.00001 -0.00007 0.00002 -0.00005 1.55228 A2 1.87214 0.00005 0.00057 -0.00055 0.00002 1.87215 A3 2.09281 0.00032 0.00059 0.00086 0.00043 2.09324 A4 1.90843 -0.00017 0.00052 -0.00070 -0.00066 1.90777 A5 2.27339 -0.00016 0.00055 -0.00043 -0.00087 2.27252 A6 1.96396 -0.00004 -0.00009 -0.00018 -0.00027 1.96369 A7 1.78808 0.00002 -0.00039 0.00042 0.00028 1.78837 A8 1.79108 0.00007 0.00012 0.00009 0.00014 1.79123 A9 1.87437 -0.00010 0.00013 -0.00062 -0.00047 1.87391 A10 1.89681 0.00010 -0.00068 0.00075 0.00008 1.89689 A11 1.93616 -0.00021 0.00131 -0.00270 -0.00139 1.93478 A12 1.92261 -0.00010 -0.00027 -0.00027 -0.00055 1.92206 A13 1.90800 0.00012 -0.00034 0.00154 0.00117 1.90917 A14 1.92528 0.00019 -0.00013 0.00123 0.00109 1.92637 A15 1.94085 -0.00005 -0.00006 -0.00039 -0.00047 1.94038 A16 1.94879 0.00022 0.00027 0.00018 0.00041 1.94921 A17 1.85172 0.00002 -0.00032 0.00143 0.00111 1.85283 A18 1.92817 -0.00019 -0.00014 -0.00123 -0.00139 1.92677 A19 1.90972 0.00005 0.00028 0.00043 0.00071 1.91044 A20 1.88179 -0.00004 0.00004 -0.00029 -0.00025 1.88155 A21 1.93159 0.00050 -0.00084 0.00091 0.00005 1.93164 A22 1.89973 -0.00010 0.00028 0.00073 0.00100 1.90073 A23 1.88275 -0.00025 0.00002 -0.00118 -0.00118 1.88157 A24 1.89036 -0.00018 -0.00104 -0.00022 -0.00126 1.88910 A25 1.94795 -0.00004 0.00134 -0.00041 0.00092 1.94887 A26 1.91098 0.00006 0.00030 0.00019 0.00051 1.91149 A27 2.14101 0.00067 -0.00092 0.00065 -0.00028 2.14073 A28 2.11090 -0.00059 0.00088 -0.00126 -0.00038 2.11052 A29 2.03127 -0.00008 0.00006 0.00061 0.00067 2.03194 A30 1.91553 0.00003 0.00042 0.00009 0.00051 1.91604 A31 1.92776 0.00008 0.00013 0.00045 0.00058 1.92834 A32 1.92167 0.00001 -0.00031 0.00012 -0.00019 1.92148 A33 1.90156 -0.00002 0.00004 0.00013 0.00017 1.90173 A34 1.90051 -0.00004 -0.00018 -0.00042 -0.00060 1.89991 A35 1.89638 -0.00006 -0.00011 -0.00038 -0.00049 1.89589 A36 1.98265 -0.00004 0.00008 0.00001 0.00007 1.98272 A37 2.11632 -0.00011 0.00018 -0.00057 -0.00041 2.11591 A38 2.18408 0.00015 -0.00021 0.00048 0.00025 2.18433 A39 2.07860 0.00029 -0.00068 0.00011 -0.00057 2.07802 A40 2.04325 -0.00024 0.00056 0.00027 0.00084 2.04408 A41 2.16133 -0.00006 0.00012 -0.00038 -0.00026 2.16107 A42 2.12972 0.00008 -0.00011 -0.00028 -0.00039 2.12932 A43 2.05497 -0.00007 0.00020 -0.00040 -0.00020 2.05477 A44 2.09848 -0.00001 -0.00009 0.00068 0.00060 2.09908 A45 1.99731 0.00006 -0.00000 0.00019 0.00018 1.99749 A46 2.07184 0.00006 0.00010 0.00019 0.00030 2.07214 A47 2.21395 -0.00011 -0.00011 -0.00036 -0.00046 2.21348 A48 2.04642 0.00004 -0.00011 -0.00009 -0.00020 2.04621 A49 2.11360 -0.00002 0.00006 0.00006 0.00012 2.11372 A50 2.12317 -0.00003 0.00005 0.00003 0.00009 2.12325 A51 2.07025 0.00000 0.00002 -0.00005 -0.00003 2.07022 A52 2.12521 -0.00005 -0.00007 -0.00035 -0.00042 2.12478 A53 2.08773 0.00005 0.00005 0.00040 0.00045 2.08818 A54 1.92997 0.00004 -0.00028 0.00032 0.00024 1.93021 A55 2.13829 0.00006 0.00016 0.00040 0.00042 2.13871 A56 2.21492 -0.00010 0.00018 -0.00070 -0.00065 2.21426 A57 1.92848 0.00001 0.00010 0.00002 0.00011 1.92859 A58 2.10990 -0.00006 -0.00013 -0.00045 -0.00057 2.10932 A59 2.24480 0.00005 0.00003 0.00041 0.00044 2.24525 A60 2.06991 -0.00001 -0.00000 -0.00015 -0.00015 2.06976 A61 2.08591 -0.00000 -0.00003 -0.00005 -0.00008 2.08584 A62 2.12736 0.00002 0.00003 0.00020 0.00023 2.12759 A63 2.12822 -0.00006 -0.00006 -0.00018 -0.00024 2.12798 A64 2.08359 0.00004 0.00010 0.00012 0.00022 2.08381 A65 2.07137 0.00002 -0.00004 0.00006 0.00002 2.07139 A66 2.00704 0.00003 0.00017 -0.00017 -0.00007 2.00697 A67 2.12254 -0.00003 -0.00007 0.00003 -0.00002 2.12252 A68 2.15359 -0.00000 -0.00009 0.00015 0.00009 2.15368 A69 2.11066 -0.00001 0.00002 -0.00005 -0.00003 2.11063 A70 2.09868 -0.00001 -0.00007 -0.00004 -0.00011 2.09857 A71 2.07380 0.00002 0.00004 0.00009 0.00013 2.07393 A72 2.10801 -0.00000 0.00002 0.00001 0.00003 2.10804 A73 2.07136 0.00001 -0.00004 0.00006 0.00002 2.07139 A74 2.10380 -0.00001 0.00002 -0.00007 -0.00005 2.10375 A75 2.09384 -0.00000 0.00002 0.00002 0.00004 2.09388 A76 2.10126 -0.00001 0.00000 -0.00006 -0.00006 2.10119 A77 2.08808 0.00001 -0.00002 0.00004 0.00002 2.08810 A78 2.09597 0.00000 0.00002 -0.00000 0.00002 2.09599 A79 2.09961 -0.00000 0.00001 -0.00002 -0.00001 2.09960 A80 2.08761 0.00000 -0.00004 0.00003 -0.00001 2.08760 A81 2.08650 -0.00001 -0.00005 -0.00004 -0.00009 2.08641 A82 2.09642 0.00001 0.00003 0.00003 0.00006 2.09649 A83 2.10026 0.00000 0.00002 0.00000 0.00002 2.10028 A84 3.14024 0.00000 -0.00001 0.00024 0.00023 3.14047 A85 3.14100 0.00001 -0.00003 0.00023 0.00020 3.14120 D1 0.00807 -0.00016 -0.00051 -0.00500 -0.00551 0.00255 D2 -3.11682 -0.00013 -0.00070 -0.00002 -0.00073 -3.11755 D3 -0.00800 0.00016 -0.00004 0.00542 0.00539 -0.00261 D4 3.13163 0.00003 -0.00027 0.00041 0.00015 3.13178 D5 -2.83591 0.00016 0.00034 0.00421 0.00454 -2.83138 D6 -0.75636 0.00003 -0.00030 0.00395 0.00367 -0.75269 D7 1.36319 0.00019 -0.00008 0.00428 0.00420 1.36739 D8 3.02782 0.00004 -0.00478 -0.00001 -0.00491 3.02291 D9 0.01244 0.00009 0.00096 0.00199 0.00294 0.01539 D10 -1.03223 0.00005 0.00059 -0.00168 -0.00114 -1.03337 D11 1.04331 0.00008 -0.00104 -0.00095 -0.00203 1.04128 D12 3.11535 -0.00005 -0.00053 -0.00097 -0.00154 3.11381 D13 1.95309 -0.00000 -0.00670 -0.00415 -0.01081 1.94229 D14 -2.25455 0.00002 -0.00833 -0.00341 -0.01170 -2.26625 D15 -0.18251 -0.00010 -0.00781 -0.00344 -0.01121 -0.19372 D16 -0.01869 -0.00010 -0.00108 -0.00215 -0.00325 -0.02194 D17 3.11843 0.00005 0.00050 0.00292 0.00342 3.12185 D18 -3.01682 -0.00009 0.00561 -0.00000 0.00555 -3.01127 D19 0.12031 0.00007 0.00719 0.00507 0.01221 0.13252 D20 -0.00573 0.00011 0.00091 0.00309 0.00400 -0.00173 D21 3.11840 0.00007 0.00114 -0.00213 -0.00101 3.11739 D22 -0.00068 0.00002 -0.00096 0.00127 0.00032 -0.00036 D23 -3.12842 -0.00003 -0.00017 -0.00080 -0.00097 -3.12939 D24 -0.00262 -0.00005 -0.00053 -0.00126 -0.00181 -0.00443 D25 3.13185 -0.00003 -0.00064 -0.00050 -0.00115 3.13070 D26 0.01581 0.00007 0.00069 0.00129 0.00199 0.01779 D27 -3.12108 -0.00010 -0.00094 -0.00406 -0.00504 -3.12612 D28 -0.00811 -0.00001 -0.00010 0.00002 -0.00005 -0.00816 D29 3.14075 -0.00003 0.00003 -0.00075 -0.00072 3.14002 D30 -0.89483 0.00013 0.00012 0.00180 0.00192 -0.89291 D31 1.26765 -0.00000 0.00003 0.00003 0.00006 1.26771 D32 -2.96982 0.00008 0.00001 0.00063 0.00065 -2.96917 D33 -2.95775 0.00013 0.00099 0.00141 0.00240 -2.95536 D34 -0.79528 -0.00000 0.00090 -0.00036 0.00054 -0.79474 D35 1.25044 0.00008 0.00088 0.00024 0.00112 1.25156 D36 1.20719 -0.00012 0.00158 -0.00094 0.00064 1.20783 D37 -2.91352 -0.00025 0.00149 -0.00270 -0.00122 -2.91474 D38 -0.86781 -0.00017 0.00147 -0.00211 -0.00063 -0.86844 D39 1.24495 0.00007 0.00147 -0.00034 0.00114 1.24608 D40 -0.83625 -0.00000 0.00230 -0.00164 0.00066 -0.83559 D41 -2.94119 0.00006 0.00175 -0.00149 0.00029 -2.94090 D42 -2.98917 -0.00006 0.00113 -0.00080 0.00031 -2.98886 D43 1.21282 -0.00013 0.00197 -0.00210 -0.00017 1.21265 D44 -0.89212 -0.00006 0.00142 -0.00195 -0.00054 -0.89266 D45 -0.88125 0.00015 0.00037 0.00174 0.00211 -0.87914 D46 -2.96245 0.00008 0.00120 0.00044 0.00164 -2.96081 D47 1.21580 0.00015 0.00066 0.00059 0.00127 1.21706 D48 -3.03881 -0.00011 0.00312 -0.00075 0.00238 -3.03643 D49 0.10533 -0.00011 0.00401 -0.00333 0.00068 0.10601 D50 1.18057 0.00007 0.00238 0.00069 0.00306 1.18363 D51 -1.95848 0.00006 0.00326 -0.00190 0.00136 -1.95712 D52 -0.93606 -0.00000 0.00305 -0.00075 0.00229 -0.93377 D53 2.20808 -0.00001 0.00393 -0.00334 0.00059 2.20867 D54 1.11560 0.00004 -0.00054 -0.00055 -0.00108 1.11452 D55 -0.98133 0.00001 -0.00094 -0.00105 -0.00198 -0.98331 D56 -3.07577 0.00002 -0.00069 -0.00094 -0.00162 -3.07739 D57 -1.05855 -0.00006 -0.00066 0.00040 -0.00026 -1.05881 D58 3.12770 -0.00010 -0.00106 -0.00010 -0.00117 3.12654 D59 1.03327 -0.00009 -0.00081 0.00001 -0.00081 1.03246 D60 -3.12770 0.00007 -0.00080 0.00124 0.00044 -3.12726 D61 1.05855 0.00003 -0.00120 0.00074 -0.00046 1.05809 D62 -1.03589 0.00004 -0.00095 0.00085 -0.00010 -1.03599 D63 1.87760 0.00005 -0.00376 0.00094 -0.00282 1.87478 D64 -1.24528 0.00008 -0.00398 0.00653 0.00255 -1.24273 D65 -2.23598 -0.00001 -0.00381 -0.00035 -0.00415 -2.24013 D66 0.92433 0.00003 -0.00403 0.00524 0.00121 0.92554 D67 -0.14987 -0.00008 -0.00354 -0.00071 -0.00425 -0.15412 D68 3.01043 -0.00004 -0.00375 0.00487 0.00112 3.01156 D69 0.00052 0.00003 0.00088 -0.00049 0.00039 0.00090 D70 3.13685 0.00002 0.00091 -0.00032 0.00058 3.13743 D71 3.13967 0.00004 0.00002 0.00198 0.00201 -3.14150 D72 -0.00718 0.00002 0.00005 0.00215 0.00220 -0.00498 D73 -3.13932 -0.00001 -0.00090 0.00070 -0.00021 -3.13953 D74 0.00820 -0.00001 -0.00054 0.00027 -0.00027 0.00793 D75 0.00466 -0.00001 -0.00007 -0.00173 -0.00180 0.00286 D76 -3.13100 -0.00002 0.00029 -0.00216 -0.00186 -3.13286 D77 3.14074 -0.00003 0.00007 -0.00103 -0.00096 3.13978 D78 0.00078 -0.00002 0.00005 -0.00066 -0.00061 0.00017 D79 0.00431 -0.00001 0.00005 -0.00120 -0.00114 0.00317 D80 -3.13565 -0.00001 0.00003 -0.00082 -0.00079 -3.13644 D81 0.00043 -0.00000 -0.00002 0.00044 0.00042 0.00084 D82 3.14092 0.00000 0.00015 0.00024 0.00039 3.14132 D83 3.13594 0.00000 -0.00039 0.00087 0.00048 3.13642 D84 -0.00675 0.00001 -0.00022 0.00068 0.00046 -0.00629 D85 0.00677 -0.00014 0.00054 -0.00504 -0.00449 0.00229 D86 -3.13266 -0.00000 0.00080 0.00047 0.00127 -3.13138 D87 3.13318 -0.00008 -0.00031 -0.00276 -0.00307 3.13011 D88 -0.00625 0.00006 -0.00006 0.00275 0.00269 -0.00356 D89 -3.01653 0.00010 0.00271 0.00692 0.00962 -3.00691 D90 0.12912 0.00008 0.00267 0.00654 0.00921 0.13832 D91 0.14082 0.00003 0.00360 0.00455 0.00815 0.14897 D92 -2.99672 0.00002 0.00356 0.00418 0.00774 -2.98898 D93 3.14139 -0.00000 0.00005 0.00001 0.00006 3.14145 D94 0.00131 -0.00001 -0.00015 -0.00025 -0.00040 0.00091 D95 -0.00183 -0.00001 0.00007 -0.00037 -0.00029 -0.00213 D96 3.14126 -0.00001 -0.00013 -0.00063 -0.00075 3.14051 D97 3.13955 0.00001 -0.00007 0.00035 0.00028 3.13982 D98 -0.00356 0.00001 0.00013 0.00061 0.00074 -0.00282 D99 -0.00098 0.00001 -0.00024 0.00053 0.00030 -0.00068 D100 3.13910 0.00001 -0.00003 0.00080 0.00076 3.13986 D101 -3.13197 -0.00000 0.00019 0.00040 0.00059 -3.13138 D102 0.02002 0.00001 0.00039 0.00082 0.00120 0.02122 D103 0.00560 0.00001 0.00022 0.00078 0.00100 0.00660 D104 -3.12560 0.00002 0.00042 0.00119 0.00161 -3.12399 D105 3.13283 0.00000 -0.00013 -0.00031 -0.00044 3.13238 D106 -0.00495 -0.00000 -0.00023 -0.00055 -0.00078 -0.00573 D107 -0.00484 -0.00001 -0.00017 -0.00068 -0.00084 -0.00569 D108 3.14057 -0.00002 -0.00026 -0.00092 -0.00118 3.13939 D109 -0.00260 -0.00001 -0.00012 -0.00033 -0.00044 -0.00304 D110 -3.13958 0.00000 0.00001 -0.00010 -0.00009 -3.13967 D111 3.12875 -0.00002 -0.00032 -0.00073 -0.00105 3.12770 D112 -0.00823 -0.00001 -0.00019 -0.00051 -0.00070 -0.00893 D113 0.00111 -0.00000 0.00001 0.00012 0.00013 0.00124 D114 -3.13906 0.00000 0.00002 0.00023 0.00025 -3.13881 D115 3.13881 0.00001 0.00011 0.00037 0.00048 3.13929 D116 -0.00136 0.00001 0.00012 0.00048 0.00060 -0.00076 D117 -0.00123 -0.00000 -0.00004 -0.00024 -0.00028 -0.00152 D118 -3.14095 0.00000 0.00004 -0.00009 -0.00004 -3.14099 D119 3.13578 -0.00001 -0.00017 -0.00046 -0.00063 3.13515 D120 -0.00394 -0.00001 -0.00008 -0.00031 -0.00039 -0.00433 D121 0.00197 0.00001 0.00010 0.00034 0.00044 0.00241 D122 -3.14150 0.00000 0.00001 0.00019 0.00020 -3.14131 D123 -3.14103 0.00000 0.00008 0.00024 0.00032 -3.14071 D124 -0.00132 -0.00000 -0.00000 0.00008 0.00008 -0.00124 Item Value Threshold Converged? Maximum Force 0.000672 0.000002 NO RMS Force 0.000106 0.000001 NO Maximum Displacement 0.036755 0.000006 NO RMS Displacement 0.006340 0.000004 NO Predicted change in Energy=-5.318213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.722148 -1.699984 2.605785 2 9 0 -3.540743 -0.942002 1.779262 3 9 0 -7.016468 -0.925568 -1.383104 4 8 0 -0.806036 0.245001 -1.278766 5 7 0 -2.091217 2.000262 0.744273 6 7 0 1.552028 -1.089655 0.242597 7 7 0 -1.825598 2.733293 -0.372403 8 7 0 -3.650008 3.549981 0.695631 9 7 0 8.632988 0.995463 -1.676117 10 6 0 -1.511163 -0.231552 -0.151789 11 6 0 -0.883536 -1.611846 0.243332 12 6 0 -1.339197 0.786515 1.010332 13 6 0 -3.000817 -0.423349 -0.479178 14 6 0 -0.801033 -2.551747 -0.969683 15 6 0 0.476340 -1.445644 0.872699 16 6 0 -3.946554 -0.767767 0.488476 17 6 0 -3.477142 -0.258370 -1.784201 18 6 0 2.648490 -0.989273 1.080955 19 6 0 -5.296040 -0.942105 0.221155 20 6 0 -4.823647 -0.424370 -2.105821 21 6 0 -3.189243 2.495608 1.352399 22 6 0 2.386093 -1.281962 2.398472 23 6 0 -5.712808 -0.762958 -1.093268 24 6 0 3.941864 -0.577695 0.508685 25 6 0 -2.787744 3.648841 -0.349965 26 6 0 5.129928 -0.606653 1.259582 27 6 0 3.997412 -0.137669 -0.825614 28 6 0 6.335460 -0.202757 0.703204 29 6 0 5.199424 0.267337 -1.390930 30 6 0 6.380176 0.239757 -0.630302 31 6 0 7.622946 0.656698 -1.208050 32 1 0 -1.549916 -2.045278 0.995854 33 1 0 -0.279953 1.037296 1.090835 34 1 0 -1.689408 0.378687 1.956958 35 1 0 -0.126909 -2.131846 -1.716654 36 1 0 -1.788776 -2.685359 -1.417892 37 1 0 -0.422102 -3.529836 -0.661820 38 1 0 -0.988503 1.202267 -1.351615 39 1 0 -2.759958 0.000884 -2.553524 40 1 0 -5.992530 -1.204949 1.007177 41 1 0 -5.188084 -0.295281 -3.118154 42 1 0 -3.601242 2.061246 2.252368 43 1 0 3.062776 -1.268416 3.240015 44 1 0 -2.860983 4.412583 -1.111424 45 1 0 5.118978 -0.957156 2.286383 46 1 0 3.081867 -0.117309 -1.405127 47 1 0 7.247226 -0.230383 1.290062 48 1 0 5.232814 0.607833 -2.420313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.407937 0.000000 3 F 8.740545 4.699095 0.000000 4 O 4.605220 4.270730 6.320647 0.000000 5 N 5.007202 3.439367 6.110999 2.970744 0.000000 6 N 2.577957 5.321603 8.722898 3.107461 4.803384 7 N 5.917310 4.591207 6.430700 2.837710 1.361930 8 N 7.094123 4.622133 5.973669 4.786368 2.198597 9 N 9.390502 12.802076 15.769645 9.477144 11.039769 10 C 3.840336 2.890137 5.683852 1.412227 2.473941 11 C 2.857827 3.141420 6.381937 2.402222 3.841453 12 C 3.602401 2.902728 6.394620 2.411943 1.452413 13 C 5.000726 2.379301 4.146656 2.429629 2.863231 14 C 3.978636 4.201665 6.437935 2.813779 5.032197 15 C 1.768813 4.148790 7.842275 3.021848 4.299198 16 C 5.210451 1.364247 3.598900 3.743221 3.342109 17 C 6.243738 3.629004 3.623928 2.764716 3.662702 18 C 2.557540 6.228681 9.974320 4.361819 5.613867 19 C 6.517624 2.347076 2.352401 4.880484 4.382016 20 C 7.387980 4.124034 2.362622 4.156113 4.633362 21 C 5.871367 3.481800 5.816792 4.203325 1.349388 22 C 1.728130 5.968783 10.140783 5.103271 5.792726 23 C 7.481287 3.605739 1.345354 5.012664 4.912011 24 C 4.002990 7.598453 11.125867 5.139490 6.565015 25 C 7.047392 5.116294 6.314641 4.046723 2.097694 26 C 4.736682 8.692701 12.434646 6.511850 7.694575 27 C 4.994265 8.015991 11.056090 4.839927 6.641288 28 C 6.113164 9.962116 13.533259 7.424934 8.709986 29 C 6.315860 9.375667 12.274000 6.006548 7.792019 30 C 6.800599 10.277509 13.468287 7.215413 8.760899 31 C 8.229235 11.666526 14.725713 8.439326 9.999085 32 H 2.805955 2.407142 6.066001 3.312496 4.089339 33 H 3.285116 3.876120 7.440016 2.553332 2.080405 34 H 3.249223 2.281060 6.421422 3.356804 2.064355 35 H 4.426159 5.029057 7.002312 2.510450 5.195092 36 H 4.844139 4.041098 5.516052 3.093888 5.169281 37 H 3.915981 4.730928 7.126578 3.844141 5.945168 38 H 5.197154 4.573206 6.392577 0.977221 2.499104 39 H 6.452634 4.502410 4.510661 2.345723 3.914102 40 H 6.920080 2.583896 2.615329 5.850437 5.055961 41 H 8.346706 5.207366 2.598200 4.783053 5.456962 42 H 5.741381 3.040886 5.813903 4.856010 2.135005 43 H 2.463136 6.771027 11.094230 6.138202 6.593681 44 H 8.001247 6.122885 6.770356 4.649683 3.139338 45 H 4.470562 8.674570 12.678137 7.018636 7.944264 46 H 4.915339 7.394553 10.130653 3.906792 5.988725 47 H 6.816707 10.822476 14.528663 8.466398 9.616662 48 H 7.136792 9.849554 12.388382 6.156499 8.099067 6 7 8 9 10 6 N 0.000000 7 N 5.138240 0.000000 8 N 6.985173 2.266308 0.000000 9 N 7.626872 10.681842 12.768037 0.000000 10 C 3.205467 2.989623 4.426373 10.331164 0.000000 11 C 2.490915 4.488523 5.873875 10.052193 1.566923 12 C 3.531093 2.436901 3.616024 10.329819 1.554528 13 C 4.657609 3.370004 4.193921 11.780964 1.537218 14 C 3.023943 5.416467 6.936931 10.103588 2.560574 15 C 1.296481 4.930791 6.481849 8.887429 2.544358 16 C 5.513481 4.182940 4.332875 12.885625 2.574606 17 C 5.485572 3.697407 4.547855 12.175346 2.555497 18 C 1.383889 5.998934 7.773313 6.881486 4.404147 19 C 6.849691 5.089679 4.807638 14.190548 3.869014 20 C 6.826924 4.686563 5.002102 13.538154 3.850710 21 C 6.046935 2.211553 1.324897 12.295833 3.537787 22 C 2.319579 6.445025 7.917187 7.798247 4.774494 23 C 7.393856 5.277671 5.104580 14.464910 4.338501 24 C 2.458500 6.708395 8.643447 5.408774 5.503775 25 C 6.452759 1.328330 1.358876 11.799671 4.089791 26 C 3.750855 7.886567 9.730515 4.843196 6.799761 27 C 2.833241 6.508092 8.625311 4.847258 5.550428 28 C 4.886713 8.739575 10.667365 3.517889 7.893119 29 C 4.220584 7.514603 9.666537 3.521486 6.842246 30 C 5.083336 8.580149 10.645200 2.596148 7.919870 31 C 6.481525 9.710073 11.792989 1.163630 9.237782 32 H 3.332067 4.978239 5.983932 10.957969 2.146669 33 H 2.932505 2.721486 4.222208 9.332647 2.161011 34 H 3.949933 3.314912 3.935989 10.960453 2.202493 35 H 2.782743 5.325610 7.107356 9.301479 2.824195 36 H 4.057643 5.518712 6.841829 11.055691 2.775113 37 H 3.266442 6.424978 7.898472 10.173583 3.510678 38 H 3.774747 2.000905 4.097144 9.629183 1.941287 39 H 5.253646 3.618892 4.893393 11.469885 2.716956 40 H 7.584078 5.897145 5.309787 15.031556 4.730048 41 H 7.573294 5.293176 5.629979 13.955913 4.724736 42 H 6.365811 3.239442 2.154563 12.893614 3.924962 43 H 3.361374 7.277324 8.645943 7.766645 5.787948 44 H 7.182107 2.106701 2.152229 12.004456 4.930609 45 H 4.113119 8.301547 9.986986 5.644679 7.101404 46 H 2.449665 5.768506 7.948607 5.668037 4.762335 47 H 5.854128 9.688307 11.549641 3.495892 8.876278 48 H 4.849818 7.650666 9.862549 3.502181 7.164635 11 12 13 14 15 11 C 0.000000 12 C 2.558916 0.000000 13 C 2.533264 2.538383 0.000000 14 C 1.536758 3.918427 3.099956 0.000000 15 C 1.507643 2.880564 3.868239 2.499903 0.000000 16 C 3.186635 3.080006 1.396209 3.899118 4.491006 17 C 3.559436 3.670423 1.398996 3.617262 4.909048 18 C 3.682990 4.365783 5.888035 4.306465 2.229323 19 C 4.463098 4.389480 2.455122 4.920786 5.830817 20 C 4.738469 4.828876 2.443087 4.690199 6.164773 21 C 4.839163 2.541787 3.451157 6.047430 5.403710 22 C 3.929876 4.481441 6.167405 4.807763 2.449884 23 C 5.082221 5.094552 2.801309 5.228821 6.529673 24 C 4.942101 5.477438 7.014308 5.345795 3.591058 25 C 5.626086 3.484481 4.079807 6.540517 6.172757 26 C 6.181013 6.622131 8.316604 6.627918 4.744414 27 C 5.209559 5.718760 7.012620 5.373416 4.122259 28 C 7.369594 7.744246 9.413435 7.697131 5.991893 29 C 6.573016 6.984925 8.279631 6.643054 5.510521 30 C 7.546734 7.910712 9.405615 7.712162 6.320987 31 C 8.922614 9.233531 10.703368 9.017447 7.734555 32 H 1.094630 2.839659 2.628971 2.163486 2.116705 33 H 2.846143 1.091499 3.464322 4.171150 2.604718 34 H 2.747393 1.088610 2.880593 4.235786 3.032204 35 H 2.164354 4.174078 3.565060 1.090287 2.745820 36 H 2.175214 4.260552 2.732566 1.092877 3.451731 37 H 2.170462 4.718903 4.041459 1.093172 2.739672 38 H 3.236373 2.423764 2.730052 3.778047 3.755631 39 H 3.734202 3.916229 2.130938 3.586344 4.930017 40 H 5.181780 5.061566 3.430816 5.716073 6.474743 41 H 5.618012 5.747052 3.429975 5.380872 7.023954 42 H 4.991368 2.878270 3.740997 6.285100 5.552336 43 H 4.967035 5.345241 7.163358 5.856408 3.510734 44 H 6.483780 4.468338 4.879090 7.263978 7.028036 45 H 6.374390 6.810045 8.594437 6.941989 4.877624 46 H 4.547030 5.118315 6.160364 4.603587 3.706985 47 H 8.313445 8.650953 10.401434 8.675808 6.891731 48 H 7.030769 7.415699 8.521973 6.963805 6.138790 16 17 18 19 20 16 C 0.000000 17 C 2.375899 0.000000 18 C 6.625308 6.801964 0.000000 19 C 1.386711 2.792371 7.991060 0.000000 20 C 2.759998 1.394299 8.142941 2.430231 0.000000 21 C 3.459696 4.183962 6.804206 4.187622 4.812154 22 C 6.634372 7.274615 1.374908 7.991957 8.544265 23 C 2.370989 2.393783 8.642324 1.390502 1.389429 24 C 7.890733 7.771805 1.472992 9.249559 9.148406 25 C 4.642440 4.218839 7.287818 5.262557 4.880469 26 C 9.110603 9.136059 2.517109 10.482923 10.508702 27 C 8.076538 7.536738 2.485926 9.386752 8.918083 28 C 10.299765 10.123114 3.788806 11.664939 11.509361 29 C 9.394281 8.701369 3.767831 10.687204 10.072312 30 C 10.435906 9.937120 4.285370 11.766725 11.320065 31 C 11.779670 11.152635 5.717865 13.095763 12.525669 32 H 2.762850 3.825695 4.330012 3.981280 4.792185 33 H 4.130987 4.490724 3.561301 5.462188 5.744583 34 H 2.926688 4.195010 4.632068 4.214890 5.193701 35 H 4.616600 3.839080 4.103039 5.647168 5.012611 36 H 3.459394 2.979100 5.367520 4.245741 3.846525 37 H 4.623199 4.614705 4.349742 5.588495 5.576975 38 H 4.002130 2.917862 4.893666 5.062294 4.233569 39 H 3.354490 1.083247 6.590991 3.875537 2.154087 40 H 2.155504 3.874917 8.644026 1.082597 3.415604 41 H 3.843491 2.169818 8.917736 3.403090 1.083650 42 H 3.351696 4.657242 7.052449 4.002284 5.163948 43 H 7.546676 8.308639 2.216099 8.893245 9.564834 44 H 5.529392 4.759210 8.021276 6.031414 5.313849 45 H 9.244036 9.536836 2.749072 10.617815 10.882605 46 H 7.308046 6.571469 2.669970 8.574055 7.942444 47 H 11.235303 11.156341 4.665620 12.608832 12.540958 48 H 9.726980 8.776006 4.635553 10.965238 10.114186 21 22 23 24 25 21 C 0.000000 22 C 6.815326 0.000000 23 C 4.792485 8.834806 0.000000 24 C 7.810873 2.547098 9.788425 0.000000 25 C 2.095040 7.657370 5.345322 7.993029 0.000000 26 C 8.879259 3.046595 11.096181 1.405767 9.131780 27 C 7.957758 3.781599 9.734012 1.406081 7.784745 28 C 9.920816 4.431266 12.194338 2.430580 9.958756 29 C 9.102790 4.967366 10.964803 2.429830 8.735733 30 C 10.029644 5.238493 12.143312 2.812630 9.785255 31 C 11.262368 6.647559 13.411597 4.245147 10.866080 32 H 4.840885 4.247606 4.830987 5.705329 5.980505 33 H 3.264821 3.767847 6.125939 4.557503 3.896805 34 H 2.663898 4.422939 5.176386 5.892655 4.149958 35 H 6.341160 4.896095 5.784871 4.891057 6.508781 36 H 6.039722 5.827837 4.381670 6.402670 6.500807 37 H 6.929655 4.722741 5.986094 5.397168 7.564848 38 H 3.718559 5.623383 5.123271 5.562149 3.197858 39 H 4.654478 7.256018 3.381586 7.390961 4.261929 40 H 4.655290 8.493701 2.164595 9.966651 5.972585 41 H 5.636512 9.422040 2.143413 9.828004 5.383363 42 H 1.080906 6.859050 4.860875 8.179418 3.155055 43 H 7.537820 1.079944 9.800189 2.951280 8.443694 44 H 3.138944 8.501706 5.909268 8.591062 1.080964 45 H 9.045465 2.754401 11.348450 2.165594 9.522699 46 H 7.331992 4.038302 8.823855 2.148075 7.053339 47 H 10.786788 5.095587 13.188114 3.414175 10.882955 48 H 9.419559 5.907270 11.110659 3.413365 8.824026 26 27 28 29 30 26 C 0.000000 27 C 2.418798 0.000000 28 C 1.387803 2.794278 0.000000 29 C 2.791757 1.388684 2.428367 0.000000 30 C 2.418925 2.420364 1.405723 1.404810 0.000000 31 C 3.728325 3.731189 2.459508 2.461403 1.432518 32 H 6.838093 6.142440 8.103066 7.523199 8.411429 33 H 5.656665 4.832099 6.741786 6.064286 6.925006 34 H 6.925357 6.352107 8.143002 7.660076 8.475341 35 H 6.230452 4.666982 7.165146 5.850812 7.010480 36 H 7.704437 6.349921 8.755888 7.586440 8.712542 37 H 6.562151 5.573664 7.654893 6.822879 7.777006 38 H 6.893891 5.189553 7.735425 6.258280 7.466200 39 H 8.784030 6.976169 9.663042 8.048254 9.343335 40 H 11.141398 10.212598 12.372394 11.540294 12.563932 41 H 11.212622 9.468575 12.140980 10.545148 11.844843 42 H 9.183498 8.488154 10.308427 9.692443 10.547812 43 H 2.938224 4.322207 4.275687 5.326298 5.315928 44 H 9.729803 8.235537 10.448387 9.068150 10.151009 45 H 1.085031 3.407931 2.134339 3.876659 3.395626 46 H 3.396275 1.083731 3.877915 2.152255 3.406860 47 H 2.150688 3.878913 1.084658 3.410123 2.158844 48 H 3.876493 2.150594 3.410168 1.084750 2.157790 31 32 33 34 35 31 C 0.000000 32 H 9.813219 0.000000 33 H 8.239269 3.335280 0.000000 34 H 9.839436 2.611280 1.780589 0.000000 35 H 8.251964 3.064334 4.236612 4.715889 0.000000 36 H 9.989689 2.508571 4.735866 4.559371 1.776918 37 H 9.085606 2.494747 4.893946 4.872434 1.776004 38 H 8.629908 4.046276 2.548494 3.480835 3.462934 39 H 10.490238 4.271892 4.528348 4.651157 3.490248 40 H 13.919560 4.521404 6.137443 4.682611 6.533292 41 H 12.987580 5.764010 6.601598 6.200945 5.563511 42 H 11.829186 4.759233 3.664504 2.563861 6.738408 43 H 6.654810 5.188131 4.594467 5.190611 5.957195 44 H 11.136821 6.918344 4.785835 5.201911 7.118358 45 H 4.591889 6.879217 5.878404 6.946014 6.702502 46 H 4.610783 5.561942 4.343360 5.857875 3.801533 47 H 2.677432 8.987219 7.635779 8.982157 8.187415 48 H 2.680429 8.044540 6.550054 8.193300 6.060331 36 37 38 39 40 36 H 0.000000 37 H 1.775552 0.000000 38 H 3.969693 4.815540 0.000000 39 H 3.073882 4.637898 2.454784 0.000000 40 H 5.073867 6.262613 6.033149 4.958039 0.000000 41 H 4.489839 6.261829 4.795810 2.510441 4.300347 42 H 6.267862 7.061134 4.533535 5.296173 4.235184 43 H 6.873237 5.699361 6.603045 8.311465 9.326745 44 H 7.185007 8.320595 3.724245 4.642516 6.771390 45 H 8.026544 6.783373 7.429634 9.296245 11.187644 46 H 5.506197 4.947287 4.279259 5.954806 9.452347 47 H 9.747269 8.574079 8.766879 10.722424 13.278590 48 H 7.820018 7.224311 6.340367 8.016891 11.876120 41 42 43 44 45 41 H 0.000000 42 H 6.075671 0.000000 43 H 10.461835 7.514735 0.000000 44 H 5.621952 4.170355 9.289763 0.000000 45 H 11.656870 9.227900 2.287851 10.200929 0.000000 46 H 8.447379 7.923845 4.785683 7.478212 4.299117 47 H 13.193692 11.129549 4.731749 11.379814 2.459735 48 H 10.483210 10.098857 6.345762 9.038743 4.961365 46 47 48 46 H 0.000000 47 H 4.962564 0.000000 48 H 2.486565 4.304341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2829902 0.0625784 0.0598868 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3098.7863217779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3098.7274337926 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.82D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= -0.000372 0.001123 0.000049 Rot= 1.000000 0.000234 0.000018 -0.000012 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48333148 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000060720 -0.000226623 -0.000038593 2 9 -0.000314442 -0.000085410 0.000087653 3 9 -0.000008273 -0.000014832 -0.000001488 4 8 -0.000012805 0.000043638 -0.000181364 5 7 0.000105788 0.000183468 0.000029505 6 7 0.000084811 -0.000126201 0.000055002 7 7 0.000060061 0.000178909 -0.000161593 8 7 -0.000050160 -0.000071396 0.000204977 9 7 -0.000010004 -0.000001815 0.000013418 10 6 0.000055812 0.000057712 0.000035136 11 6 0.000089793 0.000025137 0.000097543 12 6 -0.000016394 0.000052804 0.000015103 13 6 -0.000001733 -0.000060040 0.000058426 14 6 -0.000022964 -0.000159654 -0.000007710 15 6 -0.000078381 0.000229722 -0.000064378 16 6 -0.000108036 -0.000160041 -0.000137664 17 6 -0.000037797 -0.000029025 -0.000108312 18 6 0.000024542 -0.000059355 -0.000062451 19 6 0.000029033 0.000001454 0.000038999 20 6 -0.000030904 -0.000004882 0.000030112 21 6 -0.000122847 0.000146366 0.000189581 22 6 0.000029044 0.000150359 0.000079322 23 6 0.000036539 0.000034945 -0.000002981 24 6 0.000008195 -0.000036181 0.000008830 25 6 0.000127094 -0.000142113 -0.000078730 26 6 0.000003940 -0.000015404 0.000032308 27 6 -0.000038370 0.000019586 0.000036469 28 6 0.000013451 0.000013055 -0.000005920 29 6 0.000009598 0.000011411 -0.000019743 30 6 0.000005945 -0.000006320 0.000012060 31 6 -0.000011830 -0.000009032 -0.000011905 32 1 0.000089714 0.000000401 -0.000101604 33 1 -0.000130079 0.000133252 0.000047328 34 1 0.000146651 0.000039114 -0.000059631 35 1 -0.000003960 0.000017096 0.000031809 36 1 -0.000004900 -0.000020088 -0.000015142 37 1 -0.000007202 -0.000024349 -0.000017154 38 1 0.000152369 -0.000051882 0.000034150 39 1 -0.000080523 -0.000031465 0.000050707 40 1 -0.000008264 0.000011664 -0.000023887 41 1 -0.000010530 0.000003705 0.000014224 42 1 -0.000023223 -0.000006871 -0.000065501 43 1 0.000013282 0.000034019 0.000003400 44 1 0.000011794 -0.000011153 -0.000012192 45 1 -0.000011504 -0.000022036 -0.000011031 46 1 -0.000014372 -0.000005527 -0.000018587 47 1 0.000002201 -0.000004670 0.000001353 48 1 -0.000000878 -0.000001451 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314442 RMS 0.000078299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000726946 RMS 0.000112441 Search for a local minimum. Step number 9 out of a maximum of 200 All quantities printed in internal units (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= -4.61D-06 DEPred=-5.32D-06 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-02 DXNew= 3.3879D-01 1.0825D-01 Trust test= 8.66D-01 RLast= 3.61D-02 DXMaxT set to 2.01D-01 ITU= 1 1 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00235 0.00244 0.00341 0.00602 0.00636 Eigenvalues --- 0.00898 0.01056 0.01247 0.01367 0.01423 Eigenvalues --- 0.01649 0.01655 0.01656 0.01735 0.01810 Eigenvalues --- 0.02006 0.02019 0.02062 0.02085 0.02091 Eigenvalues --- 0.02106 0.02129 0.02130 0.02144 0.02147 Eigenvalues --- 0.02163 0.02168 0.02191 0.02196 0.02226 Eigenvalues --- 0.02228 0.02239 0.02322 0.02379 0.02442 Eigenvalues --- 0.02512 0.02693 0.03879 0.04081 0.04760 Eigenvalues --- 0.04968 0.05498 0.05578 0.05620 0.05712 Eigenvalues --- 0.05809 0.06702 0.07900 0.09283 0.13144 Eigenvalues --- 0.15587 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16010 0.16027 0.16091 0.16487 0.16787 Eigenvalues --- 0.17600 0.18210 0.19331 0.21999 0.22438 Eigenvalues --- 0.22961 0.23201 0.23508 0.23536 0.23719 Eigenvalues --- 0.24031 0.24368 0.24650 0.24806 0.24988 Eigenvalues --- 0.25000 0.25000 0.25010 0.25040 0.25328 Eigenvalues --- 0.26482 0.26997 0.28228 0.28510 0.30196 Eigenvalues --- 0.31650 0.32253 0.32701 0.33846 0.34410 Eigenvalues --- 0.34488 0.34580 0.34742 0.34859 0.35273 Eigenvalues --- 0.35386 0.35427 0.35440 0.35533 0.35557 Eigenvalues --- 0.35643 0.35813 0.35866 0.35882 0.36017 Eigenvalues --- 0.36922 0.40595 0.41098 0.41255 0.41845 Eigenvalues --- 0.42586 0.44409 0.44671 0.44759 0.44906 Eigenvalues --- 0.46101 0.46561 0.46588 0.47084 0.47241 Eigenvalues --- 0.47584 0.47640 0.48174 0.48530 0.50268 Eigenvalues --- 0.52154 0.52520 0.54032 0.55989 0.57161 Eigenvalues --- 0.60521 0.65100 1.25386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.57492022D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08964 0.26201 1.84117 -0.82522 -0.64692 RFO-DIIS coefs: -0.19624 -0.54865 0.01224 0.01197 Iteration 1 RMS(Cart)= 0.00346715 RMS(Int)= 0.00006685 Iteration 2 RMS(Cart)= 0.00000626 RMS(Int)= 0.00006675 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34257 0.00005 0.00010 -0.00003 0.00007 3.34264 R2 3.26569 0.00003 -0.00032 0.00030 -0.00002 3.26567 R3 2.57805 0.00000 -0.00005 0.00001 -0.00004 2.57801 R4 2.54235 0.00001 -0.00003 0.00003 0.00000 2.54235 R5 2.66872 0.00018 0.00016 0.00006 0.00022 2.66894 R6 1.84668 -0.00008 0.00028 -0.00033 -0.00005 1.84663 R7 2.57367 0.00013 0.00018 -0.00011 0.00014 2.57382 R8 2.74466 0.00015 0.00029 -0.00037 -0.00008 2.74458 R9 2.54997 0.00016 0.00010 -0.00004 0.00016 2.55013 R10 2.44999 0.00001 0.00011 -0.00010 0.00002 2.45001 R11 2.61517 0.00000 -0.00012 0.00006 -0.00007 2.61510 R12 2.51018 -0.00009 -0.00001 -0.00003 -0.00010 2.51008 R13 2.50369 -0.00013 -0.00011 -0.00004 -0.00016 2.50353 R14 2.56790 0.00019 -0.00003 0.00027 0.00013 2.56804 R15 2.19894 -0.00001 0.00002 -0.00002 -0.00001 2.19894 R16 2.96105 0.00028 -0.00001 0.00015 0.00014 2.96120 R17 2.93763 0.00042 -0.00032 0.00016 -0.00017 2.93747 R18 2.90492 0.00056 -0.00051 0.00079 0.00028 2.90520 R19 2.90405 0.00012 -0.00014 0.00034 0.00020 2.90425 R20 2.84903 0.00008 0.00034 -0.00031 0.00003 2.84906 R21 2.06855 -0.00012 0.00022 -0.00034 -0.00013 2.06843 R22 2.06263 -0.00009 0.00015 -0.00020 -0.00005 2.06258 R23 2.05718 -0.00011 0.00020 -0.00025 -0.00005 2.05713 R24 2.63845 0.00042 -0.00019 0.00044 0.00025 2.63870 R25 2.64372 0.00016 0.00004 0.00008 0.00011 2.64383 R26 2.06034 -0.00002 0.00001 -0.00005 -0.00004 2.06030 R27 2.06524 0.00001 -0.00004 0.00008 0.00003 2.06527 R28 2.06580 0.00001 0.00004 0.00002 0.00006 2.06585 R29 2.62050 -0.00001 0.00004 -0.00007 -0.00004 2.62047 R30 2.63484 -0.00001 0.00001 0.00001 0.00002 2.63486 R31 2.04704 -0.00010 0.00015 -0.00028 -0.00013 2.04691 R32 2.59820 -0.00000 -0.00005 0.00005 0.00000 2.59820 R33 2.78355 -0.00007 0.00019 -0.00029 -0.00009 2.78346 R34 2.62767 -0.00011 0.00008 -0.00014 -0.00006 2.62761 R35 2.04581 -0.00001 0.00006 -0.00008 -0.00002 2.04579 R36 2.62564 -0.00014 0.00010 -0.00020 -0.00010 2.62554 R37 2.04780 -0.00001 0.00003 -0.00005 -0.00002 2.04778 R38 2.04262 -0.00004 0.00005 -0.00007 -0.00002 2.04259 R39 2.04080 0.00001 -0.00002 0.00004 0.00002 2.04082 R40 2.65651 -0.00000 -0.00002 0.00002 -0.00000 2.65651 R41 2.65711 -0.00001 -0.00006 0.00002 -0.00004 2.65707 R42 2.04273 -0.00000 0.00002 -0.00002 0.00000 2.04273 R43 2.62257 0.00001 -0.00001 0.00001 0.00000 2.62257 R44 2.05041 -0.00000 0.00003 -0.00003 -0.00000 2.05041 R45 2.62423 0.00001 -0.00001 0.00001 -0.00000 2.62423 R46 2.04795 0.00002 -0.00002 0.00006 0.00004 2.04800 R47 2.65643 0.00000 -0.00000 0.00001 0.00001 2.65644 R48 2.04971 0.00000 -0.00000 0.00001 0.00001 2.04971 R49 2.65471 0.00001 0.00000 0.00002 0.00002 2.65473 R50 2.04988 -0.00000 0.00000 0.00000 0.00000 2.04988 R51 2.70707 -0.00002 0.00006 -0.00009 -0.00003 2.70704 A1 1.55228 0.00006 -0.00008 0.00016 0.00008 1.55236 A2 1.87215 0.00011 0.00091 -0.00061 0.00030 1.87245 A3 2.09324 0.00004 0.00098 -0.00061 -0.00032 2.09293 A4 1.90777 0.00006 0.00016 0.00040 0.00023 1.90800 A5 2.27252 -0.00009 0.00045 -0.00001 -0.00024 2.27228 A6 1.96369 0.00005 -0.00013 0.00015 0.00002 1.96372 A7 1.78837 -0.00010 -0.00010 -0.00037 -0.00029 1.78807 A8 1.79123 0.00001 0.00020 -0.00014 0.00002 1.79125 A9 1.87391 -0.00001 -0.00034 0.00029 -0.00002 1.87388 A10 1.89689 -0.00010 0.00046 -0.00100 -0.00054 1.89635 A11 1.93478 -0.00003 0.00042 -0.00006 0.00035 1.93513 A12 1.92206 0.00004 -0.00058 0.00037 -0.00022 1.92184 A13 1.90917 -0.00016 -0.00030 0.00025 -0.00008 1.90909 A14 1.92637 0.00025 0.00034 0.00016 0.00048 1.92685 A15 1.94038 0.00001 -0.00047 0.00067 0.00019 1.94058 A16 1.94921 0.00017 0.00115 -0.00084 0.00029 1.94950 A17 1.85283 -0.00003 0.00027 -0.00021 0.00006 1.85290 A18 1.92677 -0.00011 -0.00096 0.00082 -0.00016 1.92662 A19 1.91044 -0.00002 0.00023 -0.00056 -0.00032 1.91011 A20 1.88155 -0.00001 -0.00012 0.00004 -0.00008 1.88147 A21 1.93164 0.00052 0.00057 -0.00061 -0.00006 1.93159 A22 1.90073 -0.00029 0.00035 -0.00101 -0.00067 1.90006 A23 1.88157 -0.00011 -0.00083 0.00124 0.00038 1.88195 A24 1.88910 -0.00003 -0.00093 0.00099 0.00006 1.88916 A25 1.94887 -0.00012 0.00069 -0.00042 0.00026 1.94913 A26 1.91149 0.00002 0.00021 -0.00023 -0.00001 1.91148 A27 2.14073 0.00073 -0.00049 0.00076 0.00026 2.14099 A28 2.11052 -0.00041 0.00035 -0.00036 -0.00002 2.11050 A29 2.03194 -0.00032 0.00016 -0.00040 -0.00024 2.03169 A30 1.91604 -0.00006 0.00054 -0.00074 -0.00019 1.91585 A31 1.92834 0.00003 0.00027 -0.00005 0.00022 1.92855 A32 1.92148 0.00004 -0.00034 0.00047 0.00013 1.92161 A33 1.90173 0.00001 0.00008 -0.00004 0.00003 1.90176 A34 1.89991 0.00001 -0.00028 0.00020 -0.00008 1.89983 A35 1.89589 -0.00003 -0.00028 0.00017 -0.00011 1.89578 A36 1.98272 -0.00009 0.00004 -0.00014 -0.00010 1.98262 A37 2.11591 -0.00001 -0.00021 0.00017 -0.00006 2.11585 A38 2.18433 0.00010 0.00023 -0.00000 0.00022 2.18455 A39 2.07802 0.00042 -0.00059 0.00080 0.00022 2.07824 A40 2.04408 -0.00045 0.00058 -0.00088 -0.00030 2.04378 A41 2.16107 0.00003 0.00001 0.00007 0.00008 2.16115 A42 2.12932 0.00017 -0.00011 0.00022 0.00011 2.12943 A43 2.05477 -0.00006 0.00002 -0.00005 -0.00004 2.05473 A44 2.09908 -0.00011 0.00010 -0.00017 -0.00007 2.09901 A45 1.99749 0.00003 0.00003 0.00007 0.00010 1.99758 A46 2.07214 -0.00001 0.00014 -0.00014 0.00001 2.07214 A47 2.21348 -0.00003 -0.00018 0.00007 -0.00011 2.21337 A48 2.04621 0.00010 -0.00009 0.00013 0.00005 2.04626 A49 2.11372 -0.00003 0.00001 0.00004 0.00006 2.11378 A50 2.12325 -0.00007 0.00007 -0.00018 -0.00010 2.12315 A51 2.07022 0.00003 -0.00002 0.00005 0.00004 2.07026 A52 2.12478 -0.00000 -0.00024 0.00020 -0.00004 2.12474 A53 2.08818 -0.00003 0.00026 -0.00025 0.00001 2.08818 A54 1.93021 -0.00004 -0.00014 -0.00017 -0.00018 1.93003 A55 2.13871 0.00003 0.00040 -0.00007 0.00023 2.13894 A56 2.21426 0.00001 -0.00021 0.00025 -0.00006 2.21421 A57 1.92859 -0.00006 0.00015 -0.00025 -0.00011 1.92848 A58 2.10932 0.00005 -0.00038 0.00042 0.00004 2.10936 A59 2.24525 0.00001 0.00024 -0.00017 0.00008 2.24532 A60 2.06976 0.00000 -0.00003 0.00002 -0.00001 2.06974 A61 2.08584 0.00001 -0.00002 0.00006 0.00004 2.08587 A62 2.12759 -0.00002 0.00006 -0.00008 -0.00003 2.12757 A63 2.12798 -0.00001 -0.00009 0.00006 -0.00003 2.12795 A64 2.08381 -0.00003 0.00016 -0.00023 -0.00007 2.08374 A65 2.07139 0.00004 -0.00007 0.00017 0.00010 2.07149 A66 2.00697 0.00008 0.00002 0.00023 0.00020 2.00717 A67 2.12252 -0.00006 -0.00004 -0.00017 -0.00019 2.12233 A68 2.15368 -0.00002 0.00003 -0.00006 -0.00001 2.15367 A69 2.11063 -0.00002 0.00003 -0.00009 -0.00006 2.11057 A70 2.09857 -0.00001 -0.00006 0.00001 -0.00005 2.09853 A71 2.07393 0.00003 0.00003 0.00008 0.00010 2.07403 A72 2.10804 -0.00002 0.00005 -0.00009 -0.00004 2.10800 A73 2.07139 0.00002 -0.00003 0.00009 0.00005 2.07144 A74 2.10375 0.00000 -0.00001 0.00000 -0.00001 2.10374 A75 2.09388 -0.00001 0.00005 -0.00007 -0.00002 2.09387 A76 2.10119 0.00000 -0.00003 0.00003 -0.00000 2.10119 A77 2.08810 0.00001 -0.00002 0.00004 0.00002 2.08812 A78 2.09599 -0.00001 0.00004 -0.00007 -0.00003 2.09596 A79 2.09960 0.00000 -0.00000 0.00001 0.00001 2.09960 A80 2.08760 0.00001 -0.00004 0.00006 0.00002 2.08762 A81 2.08641 0.00002 -0.00010 0.00015 0.00005 2.08646 A82 2.09649 -0.00001 0.00006 -0.00007 -0.00001 2.09648 A83 2.10028 -0.00001 0.00004 -0.00008 -0.00004 2.10025 A84 3.14047 -0.00001 -0.00001 -0.00051 -0.00052 3.13996 A85 3.14120 -0.00001 -0.00005 -0.00031 -0.00036 3.14084 D1 0.00255 0.00010 0.00167 0.00100 0.00267 0.00522 D2 -3.11755 -0.00001 0.00013 -0.00028 -0.00016 -3.11771 D3 -0.00261 -0.00010 -0.00216 -0.00037 -0.00253 -0.00514 D4 3.13178 -0.00003 -0.00147 -0.00008 -0.00155 3.13023 D5 -2.83138 0.00001 0.00296 0.00069 0.00363 -2.82775 D6 -0.75269 -0.00001 0.00232 0.00074 0.00307 -0.74962 D7 1.36739 0.00023 0.00330 0.00024 0.00354 1.37093 D8 3.02291 -0.00001 -0.00185 0.00018 -0.00175 3.02116 D9 0.01539 -0.00002 -0.00122 0.00171 0.00049 0.01588 D10 -1.03337 -0.00001 -0.00007 0.00110 0.00100 -1.03237 D11 1.04128 0.00009 -0.00067 0.00132 0.00063 1.04191 D12 3.11381 -0.00011 -0.00070 0.00119 0.00047 3.11428 D13 1.94229 0.00002 -0.00098 -0.00078 -0.00173 1.94055 D14 -2.26625 0.00012 -0.00158 -0.00056 -0.00211 -2.26836 D15 -0.19372 -0.00007 -0.00161 -0.00069 -0.00227 -0.19599 D16 -0.02194 0.00001 0.00136 -0.00220 -0.00085 -0.02279 D17 3.12185 -0.00002 0.00268 -0.00277 -0.00009 3.12176 D18 -3.01127 -0.00002 0.00215 -0.00041 0.00170 -3.00957 D19 0.13252 -0.00004 0.00346 -0.00097 0.00245 0.13498 D20 -0.00173 -0.00007 -0.00067 -0.00134 -0.00201 -0.00375 D21 3.11739 0.00005 0.00095 0.00000 0.00094 3.11833 D22 -0.00036 -0.00001 -0.00108 0.00107 -0.00001 -0.00037 D23 -3.12939 -0.00000 0.00013 0.00043 0.00056 -3.12883 D24 -0.00443 0.00003 0.00076 -0.00073 0.00001 -0.00442 D25 3.13070 0.00001 0.00038 -0.00057 -0.00019 3.13051 D26 0.01779 0.00000 -0.00083 0.00162 0.00079 0.01858 D27 -3.12612 0.00003 -0.00220 0.00222 -0.00001 -3.12613 D28 -0.00816 -0.00002 0.00001 -0.00053 -0.00050 -0.00866 D29 3.14002 -0.00000 0.00040 -0.00070 -0.00030 3.13973 D30 -0.89291 -0.00002 -0.00090 -0.00124 -0.00214 -0.89504 D31 1.26771 -0.00004 -0.00170 -0.00029 -0.00199 1.26572 D32 -2.96917 0.00002 -0.00109 -0.00081 -0.00189 -2.97107 D33 -2.95536 0.00009 -0.00095 -0.00041 -0.00136 -2.95671 D34 -0.79474 0.00007 -0.00175 0.00054 -0.00121 -0.79595 D35 1.25156 0.00013 -0.00114 0.00002 -0.00111 1.25045 D36 1.20783 -0.00015 -0.00076 -0.00100 -0.00177 1.20606 D37 -2.91474 -0.00017 -0.00157 -0.00005 -0.00162 -2.91636 D38 -0.86844 -0.00011 -0.00095 -0.00057 -0.00152 -0.86996 D39 1.24608 -0.00002 0.00005 -0.00100 -0.00095 1.24514 D40 -0.83559 0.00005 -0.00012 -0.00002 -0.00013 -0.83572 D41 -2.94090 0.00011 -0.00021 -0.00013 -0.00033 -2.94122 D42 -2.98886 -0.00007 -0.00036 -0.00103 -0.00141 -2.99027 D43 1.21265 -0.00001 -0.00053 -0.00005 -0.00060 1.21205 D44 -0.89266 0.00006 -0.00062 -0.00016 -0.00079 -0.89345 D45 -0.87914 -0.00007 -0.00097 -0.00037 -0.00134 -0.88048 D46 -2.96081 -0.00001 -0.00114 0.00061 -0.00053 -2.96134 D47 1.21706 0.00005 -0.00123 0.00050 -0.00072 1.21634 D48 -3.03643 -0.00013 -0.00165 0.00003 -0.00162 -3.03805 D49 0.10601 -0.00008 -0.00110 0.00006 -0.00104 0.10497 D50 1.18363 0.00001 -0.00130 -0.00044 -0.00175 1.18188 D51 -1.95712 0.00005 -0.00076 -0.00041 -0.00117 -1.95829 D52 -0.93377 -0.00010 -0.00057 -0.00117 -0.00174 -0.93551 D53 2.20867 -0.00006 -0.00003 -0.00114 -0.00116 2.20751 D54 1.11452 0.00006 -0.00045 0.00121 0.00076 1.11529 D55 -0.98331 0.00007 -0.00106 0.00177 0.00071 -0.98260 D56 -3.07739 0.00006 -0.00067 0.00128 0.00062 -3.07677 D57 -1.05881 -0.00008 -0.00084 0.00121 0.00037 -1.05845 D58 3.12654 -0.00007 -0.00145 0.00177 0.00031 3.12685 D59 1.03246 -0.00008 -0.00105 0.00129 0.00023 1.03269 D60 -3.12726 0.00002 -0.00025 0.00101 0.00076 -3.12650 D61 1.05809 0.00002 -0.00087 0.00157 0.00070 1.05879 D62 -1.03599 0.00001 -0.00047 0.00109 0.00062 -1.03537 D63 1.87478 0.00008 0.00146 0.00122 0.00268 1.87746 D64 -1.24273 -0.00004 -0.00026 -0.00022 -0.00049 -1.24322 D65 -2.24013 0.00012 0.00093 0.00209 0.00302 -2.23711 D66 0.92554 -0.00000 -0.00079 0.00065 -0.00015 0.92540 D67 -0.15412 0.00003 0.00058 0.00191 0.00249 -0.15163 D68 3.01156 -0.00010 -0.00115 0.00047 -0.00068 3.01088 D69 0.00090 0.00001 0.00080 -0.00036 0.00044 0.00134 D70 3.13743 0.00001 0.00108 -0.00096 0.00013 3.13755 D71 -3.14150 -0.00003 0.00027 -0.00040 -0.00012 3.14156 D72 -0.00498 -0.00004 0.00055 -0.00099 -0.00043 -0.00541 D73 -3.13953 -0.00000 -0.00096 0.00095 -0.00001 -3.13954 D74 0.00793 -0.00002 -0.00082 0.00078 -0.00003 0.00790 D75 0.00286 0.00004 -0.00044 0.00098 0.00054 0.00340 D76 -3.13286 0.00003 -0.00030 0.00082 0.00052 -3.13235 D77 3.13978 0.00001 0.00002 -0.00025 -0.00023 3.13956 D78 0.00017 0.00001 0.00002 -0.00017 -0.00016 0.00001 D79 0.00317 0.00001 -0.00025 0.00033 0.00008 0.00325 D80 -3.13644 0.00001 -0.00025 0.00040 0.00015 -3.13630 D81 0.00084 -0.00002 0.00004 -0.00033 -0.00029 0.00055 D82 3.14132 -0.00001 0.00015 -0.00035 -0.00020 3.14112 D83 3.13642 -0.00000 -0.00011 -0.00016 -0.00027 3.13615 D84 -0.00629 -0.00000 0.00000 -0.00018 -0.00018 -0.00647 D85 0.00229 0.00008 0.00231 -0.00029 0.00203 0.00432 D86 -3.13138 0.00001 0.00155 -0.00060 0.00096 -3.13043 D87 3.13011 0.00008 0.00100 0.00041 0.00141 3.13153 D88 -0.00356 0.00000 0.00024 0.00010 0.00034 -0.00322 D89 -3.00691 0.00003 0.00161 0.00218 0.00379 -3.00313 D90 0.13832 0.00003 0.00144 0.00245 0.00389 0.14222 D91 0.14897 0.00004 0.00297 0.00145 0.00443 0.15340 D92 -2.98898 0.00004 0.00281 0.00173 0.00453 -2.98445 D93 3.14145 -0.00001 0.00009 -0.00030 -0.00021 3.14125 D94 0.00091 0.00001 -0.00020 0.00039 0.00020 0.00110 D95 -0.00213 -0.00001 0.00010 -0.00037 -0.00028 -0.00241 D96 3.14051 0.00001 -0.00019 0.00032 0.00013 3.14063 D97 3.13982 0.00001 0.00000 0.00031 0.00031 3.14014 D98 -0.00282 -0.00001 0.00030 -0.00039 -0.00009 -0.00292 D99 -0.00068 0.00001 -0.00010 0.00033 0.00023 -0.00045 D100 3.13986 -0.00001 0.00019 -0.00037 -0.00018 3.13968 D101 -3.13138 0.00000 0.00012 0.00021 0.00033 -3.13105 D102 0.02122 0.00001 0.00025 0.00050 0.00075 0.02197 D103 0.00660 0.00000 0.00028 -0.00006 0.00022 0.00682 D104 -3.12399 0.00001 0.00042 0.00023 0.00064 -3.12334 D105 3.13238 -0.00000 -0.00009 -0.00023 -0.00031 3.13207 D106 -0.00573 -0.00000 -0.00036 -0.00004 -0.00040 -0.00613 D107 -0.00569 -0.00000 -0.00025 0.00004 -0.00021 -0.00590 D108 3.13939 -0.00000 -0.00053 0.00022 -0.00030 3.13909 D109 -0.00304 0.00000 -0.00012 0.00004 -0.00008 -0.00312 D110 -3.13967 0.00001 -0.00003 0.00014 0.00011 -3.13956 D111 3.12770 -0.00001 -0.00025 -0.00025 -0.00050 3.12720 D112 -0.00893 -0.00001 -0.00017 -0.00014 -0.00031 -0.00924 D113 0.00124 0.00000 0.00005 0.00002 0.00007 0.00131 D114 -3.13881 -0.00000 0.00001 0.00005 0.00006 -3.13875 D115 3.13929 0.00000 0.00033 -0.00018 0.00016 3.13944 D116 -0.00076 0.00000 0.00029 -0.00015 0.00015 -0.00062 D117 -0.00152 0.00000 -0.00008 0.00001 -0.00007 -0.00159 D118 -3.14099 0.00000 0.00001 -0.00002 -0.00001 -3.14100 D119 3.13515 -0.00000 -0.00017 -0.00009 -0.00026 3.13489 D120 -0.00433 -0.00000 -0.00008 -0.00012 -0.00020 -0.00453 D121 0.00241 -0.00000 0.00012 -0.00004 0.00008 0.00249 D122 -3.14131 -0.00000 0.00003 -0.00001 0.00002 -3.14129 D123 -3.14071 0.00000 0.00016 -0.00007 0.00009 -3.14063 D124 -0.00124 0.00000 0.00006 -0.00004 0.00002 -0.00122 Item Value Threshold Converged? Maximum Force 0.000727 0.000002 NO RMS Force 0.000112 0.000001 NO Maximum Displacement 0.017946 0.000006 NO RMS Displacement 0.003467 0.000004 NO Predicted change in Energy=-3.805817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.724081 -1.701005 2.606885 2 9 0 -3.542986 -0.945614 1.778782 3 9 0 -7.015649 -0.928856 -1.386533 4 8 0 -0.805536 0.246682 -1.276176 5 7 0 -2.091556 2.001916 0.744626 6 7 0 1.552266 -1.088857 0.243621 7 7 0 -1.824415 2.733574 -0.372681 8 7 0 -3.651038 3.550603 0.691648 9 7 0 8.632754 0.995287 -1.677772 10 6 0 -1.511743 -0.230385 -0.149949 11 6 0 -0.883618 -1.610328 0.245898 12 6 0 -1.340693 0.787808 1.012078 13 6 0 -3.001137 -0.423230 -0.478596 14 6 0 -0.801712 -2.551503 -0.966303 15 6 0 0.476635 -1.443831 0.874411 16 6 0 -3.947469 -0.770161 0.487768 17 6 0 -3.476702 -0.257377 -1.783850 18 6 0 2.649257 -0.989112 1.081305 19 6 0 -5.296524 -0.945562 0.219069 20 6 0 -4.822803 -0.424260 -2.106743 21 6 0 -3.191214 2.497026 1.350176 22 6 0 2.387506 -1.281203 2.399084 23 6 0 -5.712432 -0.765006 -1.095399 24 6 0 3.942427 -0.578031 0.508346 25 6 0 -2.787121 3.648519 -0.352762 26 6 0 5.131650 -0.611914 1.257194 27 6 0 3.996493 -0.133348 -0.824446 28 6 0 6.336950 -0.208016 0.700310 29 6 0 5.198260 0.271687 -1.390255 30 6 0 6.380193 0.239348 -0.631633 31 6 0 7.622695 0.656313 -1.209900 32 1 0 -1.549464 -2.043368 0.999022 33 1 0 -0.281543 1.038581 1.093462 34 1 0 -1.691804 0.380476 1.958555 35 1 0 -0.127515 -2.132455 -1.713656 36 1 0 -1.789520 -2.685320 -1.414352 37 1 0 -0.423009 -3.529485 -0.657711 38 1 0 -0.985690 1.204475 -1.347508 39 1 0 -2.759224 0.003305 -2.552321 40 1 0 -5.993441 -1.210208 1.004094 41 1 0 -5.186514 -0.294280 -3.119213 42 1 0 -3.604608 2.063592 2.249937 43 1 0 3.064519 -1.267180 3.240368 44 1 0 -2.859442 4.411327 -1.115245 45 1 0 5.121766 -0.966652 2.282550 46 1 0 3.080049 -0.109477 -1.402447 47 1 0 7.249668 -0.239535 1.285496 48 1 0 5.230552 0.615855 -2.418453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.411828 0.000000 3 F 8.743399 4.698818 0.000000 4 O 4.605580 4.271765 6.321359 0.000000 5 N 5.010732 3.444425 6.113751 2.969568 0.000000 6 N 2.577912 5.323423 8.723083 3.106875 4.804302 7 N 5.919301 4.595509 6.433521 2.835322 1.362006 8 N 7.098534 4.627041 5.975366 4.783839 2.198459 9 N 9.390175 12.804824 15.768946 9.476444 11.040477 10 C 3.842104 2.890936 5.684187 1.412341 2.473785 11 C 2.857828 3.140672 6.382087 2.402351 3.841374 12 C 3.605674 2.905630 6.395733 2.411497 1.452372 13 C 5.003014 2.379546 4.146844 2.430140 2.864427 14 C 3.977319 4.198685 6.436038 2.815293 5.032355 15 C 1.768850 4.150115 7.842919 3.021062 4.299490 16 C 5.213492 1.364224 3.598878 3.743956 3.345863 17 C 6.245733 3.629106 3.623933 2.765310 3.662816 18 C 2.557437 6.231552 9.975182 4.361249 5.615595 19 C 6.520739 2.346828 2.352367 4.881207 4.385847 20 C 7.390283 4.123960 2.362603 4.156735 4.634257 21 C 5.876420 3.487007 5.818294 4.201575 1.349472 22 C 1.728119 5.972280 10.142700 5.102693 5.794660 23 C 7.484096 3.605556 1.345355 5.013365 4.914498 24 C 4.002834 7.601351 11.126233 5.138853 6.566651 25 C 7.050209 5.120633 6.316763 4.043745 2.097468 26 C 4.736502 8.696707 12.435699 6.511937 7.698671 27 C 4.994022 8.017501 11.055136 4.838177 6.639704 28 C 6.112965 9.965957 13.533899 7.424846 8.713522 29 C 6.315609 9.377313 12.272770 6.004931 7.790559 30 C 6.800336 10.280259 13.467857 7.214582 8.761921 31 C 8.228953 11.669226 14.724981 8.438440 9.999875 32 H 2.805609 2.405665 6.067305 3.312745 4.089365 33 H 3.287409 3.878622 7.441059 2.552813 2.079867 34 H 3.254135 2.284231 6.422405 3.356613 2.064580 35 H 4.424752 5.027042 7.000146 2.512248 5.195539 36 H 4.843285 4.036995 5.513471 3.095795 5.169390 37 H 3.913661 4.727276 7.124419 3.845550 5.945333 38 H 5.196379 4.575625 6.396330 0.977196 2.497174 39 H 6.454106 4.502576 4.510559 2.346205 3.912810 40 H 6.923505 2.583579 2.615180 5.851198 5.060610 41 H 8.348784 5.207281 2.598191 4.783555 5.457154 42 H 5.747795 3.046491 5.814968 4.854837 2.135204 43 H 2.463160 6.774863 11.096507 6.137448 6.595516 44 H 8.003530 6.126945 6.772386 4.646365 3.139114 45 H 4.470358 8.679410 12.679923 7.019231 7.950448 46 H 4.915108 7.394859 10.128907 3.903916 5.984430 47 H 6.816542 10.826970 14.529768 8.466692 9.621596 48 H 7.136536 9.850378 12.386300 6.154302 8.095646 6 7 8 9 10 6 N 0.000000 7 N 5.137390 0.000000 8 N 6.985678 2.266470 0.000000 9 N 7.626842 10.680696 12.768529 0.000000 10 C 3.206248 2.988716 4.425013 10.331860 0.000000 11 C 2.491078 4.487452 5.873033 10.052416 1.566997 12 C 3.532932 2.436708 3.615717 10.331891 1.554440 13 C 4.658126 3.370654 4.193232 11.781241 1.537366 14 C 3.023982 5.415750 6.935645 10.104210 2.560892 15 C 1.296490 4.929582 6.481933 8.887363 2.544683 16 C 5.514368 4.186154 4.335717 12.886752 2.575034 17 C 5.485664 3.696923 4.545239 12.174536 2.555665 18 C 1.383854 5.998850 7.775253 6.881322 4.405175 19 C 6.850333 5.093305 4.811077 14.191184 3.869396 20 C 6.826961 4.687133 5.000356 13.537028 3.850941 21 C 6.048440 2.211861 1.324810 12.297557 3.536915 22 C 2.319621 6.445260 7.919955 7.797839 4.775555 23 C 7.394166 5.280062 5.105621 14.464513 4.338834 24 C 2.458432 6.708159 8.645226 5.408661 5.504741 25 C 6.452029 1.328279 1.358946 11.798679 4.088229 26 C 3.750572 7.888955 9.735604 4.843021 6.801491 27 C 2.833374 6.504329 8.622921 4.847360 5.550227 28 C 4.886476 8.741403 10.671794 3.517660 7.894645 29 C 4.220652 7.510945 9.664144 3.521649 6.842117 30 C 5.083215 8.579266 10.646177 2.596128 7.920563 31 C 6.481393 9.708957 11.793637 1.163626 9.238381 32 H 3.332034 4.977584 5.983612 10.957929 2.146734 33 H 2.934464 2.720850 4.221991 9.335218 2.160957 34 H 3.952711 3.315013 3.936160 10.963455 2.202581 35 H 2.782390 5.325027 7.106184 9.301955 2.824736 36 H 4.057721 5.518216 6.840119 11.056222 2.775352 37 H 3.266615 6.424257 7.897378 10.174524 3.511015 38 H 3.772570 1.997972 4.094699 9.626385 1.941572 39 H 5.253480 3.616499 4.888967 11.468479 2.717022 40 H 7.584903 5.901669 5.315054 15.032704 4.730485 41 H 7.573055 5.292924 5.627031 13.953956 4.724886 42 H 6.368406 3.239767 2.154443 12.896558 3.924521 43 H 3.361429 7.277488 8.649030 7.766086 5.788901 44 H 7.180649 2.106547 2.152286 12.002347 4.928852 45 H 4.112602 8.306103 9.994931 5.644501 7.103702 46 H 2.450070 5.761694 7.942856 5.668230 4.761084 47 H 5.853823 9.691641 11.556089 3.495521 8.878227 48 H 4.849997 7.644767 9.857389 3.502507 7.163852 11 12 13 14 15 11 C 0.000000 12 C 2.558712 0.000000 13 C 2.533373 2.538858 0.000000 14 C 1.536864 3.918609 3.099173 0.000000 15 C 1.507660 2.881292 3.868740 2.499868 0.000000 16 C 3.186152 3.081793 1.396339 3.896574 4.491772 17 C 3.560117 3.670444 1.399056 3.617591 4.909470 18 C 3.683072 4.368287 5.889012 4.306152 2.229318 19 C 4.462777 4.391132 2.455274 4.918078 5.831561 20 C 4.739077 4.829208 2.443221 4.689876 6.165293 21 C 4.838883 2.541686 3.450860 6.046771 5.404611 22 C 3.929985 4.483754 6.168843 4.807349 2.450001 23 C 5.082429 5.095566 2.801495 5.227179 6.530352 24 C 4.942188 5.480020 7.015062 5.345656 3.591007 25 C 5.624695 3.484051 4.079311 6.539003 6.171717 26 C 6.180858 6.626501 8.318100 6.626517 4.744236 27 C 5.209855 5.718994 7.012166 5.374976 4.122242 28 C 7.369503 7.748230 9.414670 7.696105 5.991731 29 C 6.573296 6.985377 8.279139 6.644532 5.510487 30 C 7.546809 7.912944 9.405945 7.712368 6.320860 31 C 8.922689 9.235627 10.703553 9.017764 7.734413 32 H 1.094564 2.838894 2.629745 2.163293 2.116612 33 H 2.845624 1.091470 3.464744 4.171560 2.604839 34 H 2.747665 1.088584 2.880972 4.235984 3.034071 35 H 2.164291 4.174849 3.564341 1.090265 2.745413 36 H 2.175475 4.260473 2.731429 1.092894 3.451838 37 H 2.170675 4.719042 4.040748 1.093203 2.739837 38 H 3.236121 2.422248 2.732483 3.779754 3.753511 39 H 3.735203 3.915689 2.130914 3.588085 4.930262 40 H 5.181240 5.063616 3.430975 5.712757 6.475591 41 H 5.618796 5.747071 3.430067 5.381130 7.024369 42 H 4.991758 2.878408 3.740769 6.284865 5.554334 43 H 4.967131 5.347349 7.164854 5.856049 3.510855 44 H 6.482047 4.467885 4.878355 7.262055 7.026452 45 H 6.373924 6.815835 8.596557 6.939337 4.877274 46 H 4.547555 5.116445 6.158958 4.606711 3.707068 47 H 8.313253 8.655893 10.403114 8.674129 6.891539 48 H 7.031197 7.414807 8.520766 6.966284 6.138811 16 17 18 19 20 16 C 0.000000 17 C 2.375882 0.000000 18 C 6.626991 6.802346 0.000000 19 C 1.386692 2.792318 7.992545 0.000000 20 C 2.759953 1.394309 8.143364 2.430138 0.000000 21 C 3.462683 4.182147 6.807096 4.190841 4.811058 22 C 6.636731 7.275581 1.374908 7.994338 8.545489 23 C 2.370979 2.393771 8.643269 1.390470 1.389375 24 C 7.892261 7.771772 1.472942 9.250782 9.148311 25 C 4.645173 4.216582 7.288235 5.265898 4.879342 26 C 9.113037 9.136595 2.517040 10.485029 10.509159 27 C 8.076754 7.535547 2.485812 9.386628 8.916776 28 C 10.301963 10.123302 3.788713 11.666760 11.509404 29 C 9.394507 8.699987 3.767710 10.687007 10.070720 30 C 10.437086 9.936434 4.285226 11.767474 11.319163 31 C 11.780730 11.151720 5.717704 13.096343 12.524472 32 H 2.762764 3.827321 4.329836 3.981704 4.793958 33 H 4.132484 4.490820 3.563885 5.463645 5.744933 34 H 2.928345 4.195034 4.635746 4.216420 5.193977 35 H 4.614559 3.838997 4.102377 5.644714 5.011803 36 H 3.455812 2.979600 5.367323 4.241922 3.846115 37 H 4.620368 4.615183 4.349308 5.585387 5.576764 38 H 4.004942 2.921053 4.891195 5.065582 4.237057 39 H 3.354447 1.083180 6.590887 3.875416 2.153999 40 H 2.155514 3.874854 8.645870 1.082587 3.415467 41 H 3.843437 2.169796 8.917760 3.402998 1.083640 42 H 3.354541 4.655609 7.056595 4.005248 5.162757 43 H 7.549292 8.309635 2.216149 8.895995 9.566188 44 H 5.531841 4.756558 8.020932 6.034569 5.312321 45 H 9.247209 9.537941 2.748963 10.620695 10.883682 46 H 7.307217 6.569500 2.669899 8.572942 7.940415 47 H 11.238052 11.156891 4.665549 12.611213 12.541370 48 H 9.726419 8.773911 4.635441 10.964209 10.111822 21 22 23 24 25 21 C 0.000000 22 C 6.818896 0.000000 23 C 4.793561 8.836677 0.000000 24 C 7.813673 2.546983 9.788935 0.000000 25 C 2.095048 7.658431 5.346790 7.993250 0.000000 26 C 8.885056 3.046668 11.097398 1.405764 9.135107 27 C 7.956820 3.781211 9.733222 1.406059 7.780901 28 C 9.926001 4.431216 12.195180 2.430535 9.961450 29 C 9.101943 4.966981 10.963798 2.429779 8.731878 30 C 10.031776 5.238213 12.143121 2.812538 9.784675 31 C 11.264229 6.647251 13.411147 4.245038 10.865185 32 H 4.840851 4.247446 4.832299 5.705159 5.979691 33 H 3.264836 3.769598 6.126874 4.560451 3.896314 34 H 2.664233 4.426738 5.177279 5.896304 4.149941 35 H 6.340774 4.895364 5.783031 4.890598 6.507318 36 H 6.038549 5.827639 4.379335 6.402550 6.499208 37 H 6.929170 4.722051 5.984305 5.397017 7.563449 38 H 3.716521 5.620854 5.126842 5.559483 3.195000 39 H 4.651316 7.256390 3.381473 7.390383 4.257514 40 H 4.660025 8.496547 2.164496 9.968294 5.977356 41 H 5.634540 9.422918 2.143360 9.827373 5.381078 42 H 1.080893 6.864060 4.861601 8.183462 3.155048 43 H 7.541636 1.079955 9.802343 2.951202 8.444902 44 H 3.138937 8.502110 5.910531 8.590412 1.080966 45 H 9.053841 2.754760 11.350376 2.165564 9.528650 46 H 7.327997 4.037845 8.822229 2.148108 7.046138 47 H 10.793747 5.095662 13.189421 3.414145 10.887515 48 H 9.416343 5.906810 11.108832 3.413325 8.817437 26 27 28 29 30 26 C 0.000000 27 C 2.418850 0.000000 28 C 1.387805 2.794315 0.000000 29 C 2.791805 1.388682 2.428414 0.000000 30 C 2.418920 2.420353 1.405730 1.404821 0.000000 31 C 3.728305 3.731151 2.459493 2.461372 1.432503 32 H 6.837616 6.142544 8.102670 7.523290 8.411260 33 H 5.661590 4.832533 6.746334 6.065082 6.927731 34 H 6.930820 6.353410 8.148030 7.661549 8.478569 35 H 6.228709 4.668464 7.163798 5.852210 7.010456 36 H 7.703166 6.351258 8.754903 7.587722 8.712665 37 H 6.559979 5.576158 7.653327 6.825261 7.777425 38 H 6.892430 5.185123 7.733676 6.254051 7.463255 39 H 8.783894 6.974520 9.662538 8.046364 9.342040 40 H 11.144042 10.212833 12.374782 11.540498 12.565176 41 H 11.212419 9.466756 12.140281 10.542919 11.843206 42 H 9.190543 8.488528 10.314850 9.692905 10.551188 43 H 2.938602 4.321673 4.275807 5.325752 5.315610 44 H 9.732367 8.230582 10.450273 9.063046 10.149392 45 H 1.085030 3.407941 2.134405 3.876704 3.395664 46 H 3.396351 1.083754 3.877976 2.152266 3.406873 47 H 2.150690 3.878954 1.084662 3.410171 2.158865 48 H 3.876543 2.150597 3.410215 1.084751 2.157814 31 32 33 34 35 31 C 0.000000 32 H 9.813058 0.000000 33 H 8.241880 3.333909 0.000000 34 H 9.842514 2.610745 1.780540 0.000000 35 H 8.252076 3.064065 4.237818 4.716667 0.000000 36 H 9.989900 2.508805 4.736091 4.559074 1.776936 37 H 9.086208 2.494434 4.894266 4.872625 1.775959 38 H 8.626918 4.046299 2.545914 3.479601 3.464914 39 H 10.488697 4.273690 4.527961 4.650769 3.491521 40 H 13.920663 4.521407 6.139285 4.684587 6.530375 41 H 12.985567 5.766047 6.601657 6.200969 5.563088 42 H 11.832297 4.759783 3.664812 2.564489 6.738475 43 H 6.654448 5.187961 4.595854 5.194268 5.956520 44 H 11.134824 6.917316 4.785329 5.201864 7.116362 45 H 4.591935 6.878377 5.884780 6.953018 6.699530 46 H 4.610764 5.562317 4.341417 5.857215 3.804965 47 H 2.677441 8.986690 7.641309 8.988178 8.185407 48 H 2.680408 8.044825 6.549461 8.193449 6.062906 36 37 38 39 40 36 H 0.000000 37 H 1.775520 0.000000 38 H 3.972545 4.816929 0.000000 39 H 3.076362 4.639833 2.457602 0.000000 40 H 5.069299 6.258622 6.036415 4.957909 0.000000 41 H 4.490344 6.262309 4.799180 2.510311 4.300199 42 H 6.266875 7.061125 4.531934 5.293500 4.239860 43 H 6.873080 5.698763 6.600142 8.311761 9.330103 44 H 7.183077 8.318776 3.721397 4.637445 6.776076 45 H 8.024137 6.779217 7.429141 9.296601 11.191140 46 H 5.508884 4.952020 4.273139 5.952482 9.451523 47 H 9.745663 8.571453 8.765785 10.722207 13.281617 48 H 7.822236 7.228196 6.335223 8.014341 11.875452 41 42 43 44 45 41 H 0.000000 42 H 6.073694 0.000000 43 H 10.462808 7.520123 0.000000 44 H 5.619065 4.170322 9.290324 0.000000 45 H 11.657262 9.237589 2.289104 10.206241 0.000000 46 H 8.444969 7.921287 4.785002 7.469787 4.299135 47 H 13.193297 11.137767 4.732129 11.383681 2.459834 48 H 10.480204 10.097023 6.345059 9.030612 4.961411 46 47 48 46 H 0.000000 47 H 4.962628 0.000000 48 H 2.486572 4.304389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2828506 0.0625761 0.0598718 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3098.5588648028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3098.4999922709 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.82D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= 0.000148 -0.000403 -0.000407 Rot= 1.000000 0.000053 0.000013 -0.000035 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. SCF Done: E(RB3LYP) = -1795.48333506 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000027098 0.000008911 0.000009930 2 9 -0.000220441 -0.000045595 0.000081559 3 9 -0.000012768 0.000001566 -0.000002840 4 8 -0.000055474 -0.000136770 -0.000185058 5 7 -0.000006664 0.000008529 0.000059986 6 7 0.000029142 -0.000000129 0.000059422 7 7 -0.000047410 0.000213617 0.000031097 8 7 -0.000086191 -0.000043793 0.000072605 9 7 -0.000009276 -0.000006426 -0.000010156 10 6 0.000188003 0.000017391 0.000004209 11 6 0.000076781 -0.000024807 0.000046892 12 6 -0.000015527 0.000077495 0.000023707 13 6 -0.000030242 -0.000060837 0.000069843 14 6 -0.000014916 -0.000124068 -0.000011213 15 6 -0.000011851 -0.000011542 -0.000086037 16 6 -0.000037353 -0.000086362 -0.000124240 17 6 -0.000025397 -0.000008732 -0.000048183 18 6 0.000013563 0.000003852 -0.000029244 19 6 0.000014722 0.000009217 0.000016616 20 6 0.000002339 0.000002643 0.000007254 21 6 0.000037978 0.000186269 0.000139607 22 6 0.000051026 -0.000025934 0.000039431 23 6 0.000017899 -0.000006106 -0.000001776 24 6 0.000003164 -0.000002989 0.000020235 25 6 0.000091056 -0.000003586 -0.000106497 26 6 0.000001078 -0.000017412 0.000016200 27 6 -0.000031433 0.000021546 0.000009498 28 6 0.000020432 0.000011838 -0.000007723 29 6 0.000011429 0.000001831 -0.000013874 30 6 -0.000010636 -0.000008478 -0.000006826 31 6 0.000008033 0.000004014 0.000029160 32 1 0.000054692 0.000005972 -0.000066871 33 1 -0.000084606 0.000066616 0.000067970 34 1 0.000090437 0.000019586 -0.000029918 35 1 0.000001876 0.000024738 0.000002560 36 1 0.000001942 -0.000006821 0.000000407 37 1 -0.000006123 0.000002433 -0.000004942 38 1 0.000071641 -0.000034495 -0.000007759 39 1 -0.000036842 -0.000003442 0.000027577 40 1 -0.000000979 0.000007079 -0.000010635 41 1 -0.000010158 0.000000334 0.000006157 42 1 -0.000009929 -0.000025287 -0.000058707 43 1 0.000021824 0.000013716 -0.000011643 44 1 0.000000430 0.000000368 -0.000003337 45 1 -0.000014296 -0.000019114 -0.000007868 46 1 -0.000007571 -0.000003396 -0.000005426 47 1 0.000001756 -0.000001775 -0.000002520 48 1 0.000001939 -0.000001663 0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220441 RMS 0.000054832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000667778 RMS 0.000093416 Search for a local minimum. Step number 10 out of a maximum of 200 All quantities printed in internal units (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= -3.58D-06 DEPred=-3.81D-06 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 3.3879D-01 4.6376D-02 Trust test= 9.42D-01 RLast= 1.55D-02 DXMaxT set to 2.01D-01 ITU= 1 1 1 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00241 0.00252 0.00293 0.00442 0.00641 Eigenvalues --- 0.00897 0.01044 0.01254 0.01417 0.01428 Eigenvalues --- 0.01648 0.01655 0.01735 0.01809 0.01826 Eigenvalues --- 0.02010 0.02019 0.02084 0.02091 0.02102 Eigenvalues --- 0.02124 0.02129 0.02131 0.02144 0.02162 Eigenvalues --- 0.02168 0.02189 0.02196 0.02218 0.02227 Eigenvalues --- 0.02238 0.02268 0.02309 0.02442 0.02482 Eigenvalues --- 0.02669 0.02814 0.04036 0.04125 0.04764 Eigenvalues --- 0.05005 0.05551 0.05585 0.05618 0.05805 Eigenvalues --- 0.06385 0.06595 0.07993 0.09259 0.13117 Eigenvalues --- 0.15640 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16018 0.16027 0.16090 0.16426 0.16871 Eigenvalues --- 0.18181 0.18968 0.19358 0.22000 0.22424 Eigenvalues --- 0.22957 0.23176 0.23331 0.23520 0.23716 Eigenvalues --- 0.24019 0.24625 0.24659 0.24971 0.24987 Eigenvalues --- 0.25000 0.25008 0.25012 0.25137 0.25310 Eigenvalues --- 0.26727 0.26984 0.28226 0.28520 0.30254 Eigenvalues --- 0.31896 0.32250 0.33175 0.34170 0.34421 Eigenvalues --- 0.34488 0.34588 0.34767 0.34860 0.35284 Eigenvalues --- 0.35387 0.35428 0.35440 0.35534 0.35559 Eigenvalues --- 0.35644 0.35751 0.35874 0.35885 0.36020 Eigenvalues --- 0.37281 0.40594 0.41090 0.41632 0.41855 Eigenvalues --- 0.42662 0.43954 0.44675 0.44755 0.45056 Eigenvalues --- 0.46103 0.46575 0.46605 0.47043 0.47106 Eigenvalues --- 0.47567 0.47639 0.48181 0.49058 0.50308 Eigenvalues --- 0.52160 0.52484 0.53914 0.55993 0.57259 Eigenvalues --- 0.60716 0.65116 1.25385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.09348446D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15360 0.05046 -0.06307 1.14602 -0.48439 RFO-DIIS coefs: -0.40455 -0.09427 -0.34118 0.00081 0.03658 Iteration 1 RMS(Cart)= 0.00450525 RMS(Int)= 0.00003359 Iteration 2 RMS(Cart)= 0.00001053 RMS(Int)= 0.00003300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34264 0.00004 0.00015 -0.00003 0.00012 3.34276 R2 3.26567 0.00004 -0.00033 0.00032 -0.00000 3.26567 R3 2.57801 0.00002 -0.00005 0.00002 -0.00003 2.57798 R4 2.54235 0.00001 -0.00002 0.00004 0.00002 2.54237 R5 2.66894 0.00010 0.00001 0.00023 0.00025 2.66918 R6 1.84663 -0.00005 0.00022 -0.00026 -0.00004 1.84659 R7 2.57382 0.00011 0.00019 -0.00007 0.00015 2.57397 R8 2.74458 0.00027 0.00043 -0.00022 0.00021 2.74480 R9 2.55013 0.00009 0.00015 -0.00006 0.00014 2.55027 R10 2.45001 0.00001 0.00012 -0.00010 0.00002 2.45003 R11 2.61510 0.00000 -0.00011 0.00002 -0.00009 2.61501 R12 2.51008 -0.00004 -0.00005 -0.00003 -0.00011 2.50997 R13 2.50353 -0.00001 -0.00014 0.00004 -0.00011 2.50342 R14 2.56804 0.00009 -0.00011 0.00030 0.00014 2.56818 R15 2.19894 -0.00001 0.00001 -0.00002 -0.00000 2.19893 R16 2.96120 0.00019 0.00037 -0.00026 0.00010 2.96130 R17 2.93747 0.00047 -0.00023 0.00038 0.00015 2.93762 R18 2.90520 0.00035 -0.00026 0.00063 0.00037 2.90557 R19 2.90425 0.00007 0.00009 0.00015 0.00025 2.90450 R20 2.84906 0.00004 0.00043 -0.00040 0.00003 2.84910 R21 2.06843 -0.00008 0.00008 -0.00020 -0.00012 2.06830 R22 2.06258 -0.00006 0.00015 -0.00019 -0.00005 2.06253 R23 2.05713 -0.00006 0.00015 -0.00015 0.00000 2.05713 R24 2.63870 0.00025 0.00003 0.00017 0.00020 2.63890 R25 2.64383 0.00009 0.00006 0.00008 0.00014 2.64397 R26 2.06030 0.00001 -0.00001 0.00002 0.00001 2.06031 R27 2.06527 -0.00000 -0.00002 0.00004 0.00001 2.06529 R28 2.06585 -0.00001 0.00007 -0.00004 0.00003 2.06589 R29 2.62047 0.00001 0.00005 -0.00006 -0.00001 2.62046 R30 2.63486 -0.00002 0.00000 -0.00000 0.00000 2.63486 R31 2.04691 -0.00004 0.00012 -0.00023 -0.00011 2.04680 R32 2.59820 -0.00000 -0.00005 0.00006 0.00001 2.59821 R33 2.78346 -0.00003 0.00018 -0.00025 -0.00007 2.78339 R34 2.62761 -0.00006 0.00003 -0.00009 -0.00006 2.62755 R35 2.04579 -0.00001 0.00005 -0.00007 -0.00002 2.04578 R36 2.62554 -0.00009 0.00004 -0.00014 -0.00010 2.62544 R37 2.04778 -0.00000 0.00003 -0.00004 -0.00001 2.04777 R38 2.04259 -0.00003 0.00004 -0.00007 -0.00003 2.04256 R39 2.04082 0.00000 -0.00001 0.00003 0.00001 2.04083 R40 2.65651 -0.00000 -0.00001 0.00001 -0.00001 2.65650 R41 2.65707 0.00000 -0.00008 0.00005 -0.00003 2.65704 R42 2.04273 0.00000 0.00002 -0.00001 0.00001 2.04274 R43 2.62257 0.00001 -0.00001 0.00002 0.00001 2.62258 R44 2.05041 -0.00000 0.00003 -0.00003 0.00000 2.05041 R45 2.62423 0.00001 -0.00001 0.00002 0.00001 2.62424 R46 2.04800 0.00001 -0.00001 0.00004 0.00004 2.04804 R47 2.65644 -0.00000 0.00000 0.00000 0.00001 2.65645 R48 2.04971 0.00000 0.00000 0.00000 0.00000 2.04972 R49 2.65473 0.00001 0.00001 0.00001 0.00002 2.65475 R50 2.04988 -0.00000 0.00000 -0.00000 0.00000 2.04988 R51 2.70704 -0.00001 0.00005 -0.00008 -0.00002 2.70702 A1 1.55236 0.00003 0.00003 0.00004 0.00007 1.55242 A2 1.87245 0.00008 0.00067 -0.00007 0.00060 1.87305 A3 2.09293 0.00017 0.00076 -0.00030 0.00012 2.09305 A4 1.90800 -0.00009 -0.00008 0.00029 0.00004 1.90804 A5 2.27228 -0.00006 0.00024 0.00012 0.00003 2.27231 A6 1.96372 0.00004 -0.00004 0.00009 0.00005 1.96376 A7 1.78807 0.00007 0.00001 -0.00013 -0.00004 1.78803 A8 1.79125 0.00000 0.00011 -0.00001 0.00007 1.79132 A9 1.87388 -0.00008 -0.00039 0.00006 -0.00032 1.87356 A10 1.89635 0.00010 0.00028 0.00043 0.00072 1.89707 A11 1.93513 -0.00010 -0.00017 0.00022 0.00005 1.93518 A12 1.92184 -0.00002 -0.00040 -0.00016 -0.00056 1.92128 A13 1.90909 -0.00003 -0.00002 -0.00022 -0.00025 1.90883 A14 1.92685 0.00012 0.00067 -0.00032 0.00034 1.92719 A15 1.94058 -0.00001 -0.00024 0.00037 0.00012 1.94070 A16 1.94950 0.00011 0.00146 -0.00099 0.00046 1.94996 A17 1.85290 -0.00002 0.00031 -0.00024 0.00007 1.85296 A18 1.92662 -0.00007 -0.00101 0.00074 -0.00028 1.92634 A19 1.91011 -0.00001 -0.00006 -0.00023 -0.00029 1.90982 A20 1.88147 -0.00001 -0.00042 0.00032 -0.00009 1.88137 A21 1.93159 0.00067 0.00104 0.00007 0.00111 1.93269 A22 1.90006 -0.00026 -0.00006 -0.00056 -0.00062 1.89944 A23 1.88195 -0.00019 -0.00076 0.00071 -0.00007 1.88188 A24 1.88916 -0.00007 -0.00068 0.00095 0.00027 1.88944 A25 1.94913 -0.00019 0.00038 -0.00077 -0.00040 1.94873 A26 1.91148 0.00005 0.00009 -0.00041 -0.00032 1.91116 A27 2.14099 0.00056 0.00006 0.00045 0.00052 2.14151 A28 2.11050 -0.00037 -0.00006 -0.00017 -0.00024 2.11026 A29 2.03169 -0.00019 0.00001 -0.00029 -0.00028 2.03142 A30 1.91585 -0.00003 0.00045 -0.00061 -0.00017 1.91568 A31 1.92855 0.00001 0.00039 -0.00019 0.00021 1.92876 A32 1.92161 0.00001 -0.00021 0.00026 0.00005 1.92166 A33 1.90176 0.00001 0.00006 -0.00002 0.00004 1.90180 A34 1.89983 0.00001 -0.00032 0.00030 -0.00002 1.89980 A35 1.89578 -0.00001 -0.00038 0.00028 -0.00010 1.89568 A36 1.98262 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-0.00007 1.92996 A55 2.13894 -0.00003 0.00041 -0.00019 0.00017 2.13911 A56 2.21421 -0.00001 -0.00040 0.00034 -0.00010 2.21411 A57 1.92848 -0.00003 0.00006 -0.00015 -0.00009 1.92839 A58 2.10936 0.00005 -0.00037 0.00043 0.00006 2.10942 A59 2.24532 -0.00001 0.00031 -0.00028 0.00003 2.24535 A60 2.06974 0.00001 -0.00003 0.00004 0.00001 2.06976 A61 2.08587 0.00001 0.00000 0.00005 0.00005 2.08592 A62 2.12757 -0.00002 0.00003 -0.00009 -0.00006 2.12750 A63 2.12795 -0.00001 -0.00008 0.00003 -0.00005 2.12790 A64 2.08374 -0.00001 0.00014 -0.00018 -0.00004 2.08370 A65 2.07149 0.00002 -0.00005 0.00015 0.00009 2.07158 A66 2.00717 -0.00002 0.00003 0.00002 0.00002 2.00719 A67 2.12233 0.00001 -0.00005 -0.00003 -0.00008 2.12226 A68 2.15367 0.00001 0.00003 0.00001 0.00005 2.15372 A69 2.11057 -0.00001 0.00002 -0.00007 -0.00005 2.11052 A70 2.09853 -0.00001 -0.00006 -0.00002 -0.00008 2.09845 A71 2.07403 0.00002 0.00004 0.00009 0.00013 2.07416 A72 2.10800 -0.00002 0.00005 -0.00009 -0.00005 2.10795 A73 2.07144 0.00001 -0.00003 0.00007 0.00004 2.07148 A74 2.10374 0.00001 -0.00001 0.00002 0.00001 2.10375 A75 2.09387 -0.00001 0.00005 -0.00007 -0.00002 2.09385 A76 2.10119 0.00001 -0.00003 0.00004 0.00001 2.10120 A77 2.08812 0.00000 -0.00002 0.00002 0.00001 2.08812 A78 2.09596 -0.00001 0.00004 -0.00006 -0.00002 2.09595 A79 2.09960 0.00000 -0.00001 0.00002 0.00001 2.09962 A80 2.08762 0.00000 -0.00003 0.00004 0.00001 2.08762 A81 2.08646 0.00002 -0.00010 0.00014 0.00004 2.08650 A82 2.09648 -0.00001 0.00006 -0.00009 -0.00003 2.09644 A83 2.10025 -0.00000 0.00004 -0.00005 -0.00001 2.10024 A84 3.13996 0.00003 -0.00005 0.00103 0.00098 3.14094 A85 3.14084 0.00001 -0.00004 0.00037 0.00032 3.14117 D1 0.00522 -0.00003 0.00046 -0.00112 -0.00067 0.00455 D2 -3.11771 -0.00006 -0.00138 -0.00062 -0.00201 -3.11973 D3 -0.00514 0.00002 -0.00061 0.00108 0.00047 -0.00467 D4 3.13023 0.00001 -0.00093 0.00050 -0.00042 3.12980 D5 -2.82775 -0.00002 0.00419 -0.00071 0.00348 -2.82427 D6 -0.74962 -0.00003 0.00365 -0.00063 0.00303 -0.74660 D7 1.37093 0.00012 0.00455 -0.00061 0.00395 1.37488 D8 3.02116 0.00001 0.00020 0.00020 0.00036 3.02151 D9 0.01588 -0.00004 -0.00038 -0.00053 -0.00092 0.01496 D10 -1.03237 -0.00008 0.00047 -0.00131 -0.00085 -1.03321 D11 1.04191 0.00007 0.00022 -0.00045 -0.00024 1.04167 D12 3.11428 -0.00012 -0.00013 -0.00086 -0.00100 3.11328 D13 1.94055 -0.00001 0.00113 -0.00041 0.00073 1.94128 D14 -2.26836 0.00014 0.00088 0.00045 0.00134 -2.26702 D15 -0.19599 -0.00006 0.00053 0.00004 0.00058 -0.19541 D16 -0.02279 0.00005 0.00037 0.00078 0.00115 -0.02163 D17 3.12176 0.00000 0.00248 -0.00207 0.00041 3.12218 D18 -3.00957 -0.00002 -0.00027 -0.00000 -0.00030 -3.00987 D19 0.13498 -0.00008 0.00183 -0.00285 -0.00104 0.13394 D20 -0.00375 0.00002 -0.00017 0.00084 0.00067 -0.00308 D21 3.11833 0.00006 0.00177 0.00031 0.00207 3.12040 D22 -0.00037 -0.00001 -0.00032 0.00003 -0.00030 -0.00066 D23 -3.12883 -0.00001 -0.00009 -0.00022 -0.00031 -3.12914 D24 -0.00442 0.00002 0.00030 0.00013 0.00042 -0.00400 D25 3.13051 0.00002 0.00018 0.00026 0.00043 3.13094 D26 0.01858 -0.00004 -0.00018 -0.00066 -0.00083 0.01775 D27 -3.12613 0.00002 -0.00238 0.00234 -0.00005 -3.12618 D28 -0.00866 0.00001 -0.00009 0.00032 0.00024 -0.00841 D29 3.13973 0.00001 0.00004 0.00019 0.00023 3.13996 D30 -0.89504 0.00007 -0.00056 0.00002 -0.00053 -0.89558 D31 1.26572 0.00005 -0.00100 0.00053 -0.00046 1.26526 D32 -2.97107 0.00009 -0.00054 0.00025 -0.00029 -2.97136 D33 -2.95671 0.00001 -0.00046 -0.00044 -0.00090 -2.95762 D34 -0.79595 -0.00001 -0.00090 0.00007 -0.00083 -0.79678 D35 1.25045 0.00003 -0.00045 -0.00022 -0.00066 1.24979 D36 1.20606 -0.00011 -0.00100 0.00020 -0.00080 1.20526 D37 -2.91636 -0.00013 -0.00144 0.00071 -0.00074 -2.91709 D38 -0.86996 -0.00009 -0.00099 0.00042 -0.00056 -0.87053 D39 1.24514 0.00002 -0.00166 -0.00009 -0.00175 1.24339 D40 -0.83572 -0.00001 -0.00179 -0.00003 -0.00181 -0.83753 D41 -2.94122 0.00010 -0.00170 0.00034 -0.00135 -2.94257 D42 -2.99027 -0.00003 -0.00217 0.00015 -0.00203 -2.99230 D43 1.21205 -0.00006 -0.00229 0.00021 -0.00209 1.20996 D44 -0.89345 0.00005 -0.00221 0.00058 -0.00163 -0.89508 D45 -0.88048 -0.00000 -0.00206 -0.00043 -0.00249 -0.88297 D46 -2.96134 -0.00003 -0.00218 -0.00037 -0.00255 -2.96389 D47 1.21634 0.00008 -0.00210 -0.00001 -0.00209 1.21425 D48 -3.03805 -0.00015 -0.00287 0.00005 -0.00281 -3.04086 D49 0.10497 -0.00012 -0.00247 0.00010 -0.00237 0.10261 D50 1.18188 0.00003 -0.00227 -0.00002 -0.00229 1.17958 D51 -1.95829 0.00005 -0.00187 0.00003 -0.00185 -1.96013 D52 -0.93551 -0.00000 -0.00218 0.00053 -0.00165 -0.93716 D53 2.20751 0.00002 -0.00178 0.00058 -0.00120 2.20631 D54 1.11529 0.00003 -0.00000 -0.00014 -0.00014 1.11515 D55 -0.98260 0.00004 -0.00061 0.00040 -0.00020 -0.98281 D56 -3.07677 0.00004 -0.00026 0.00001 -0.00024 -3.07701 D57 -1.05845 -0.00005 -0.00095 0.00033 -0.00062 -1.05907 D58 3.12685 -0.00005 -0.00156 0.00087 -0.00069 3.12616 D59 1.03269 -0.00005 -0.00120 0.00048 -0.00073 1.03196 D60 -3.12650 0.00000 0.00020 -0.00036 -0.00016 -3.12666 D61 1.05879 0.00001 -0.00041 0.00018 -0.00023 1.05856 D62 -1.03537 0.00001 -0.00005 -0.00021 -0.00026 -1.03564 D63 1.87746 0.00003 0.00293 0.00006 0.00299 1.88045 D64 -1.24322 -0.00001 0.00086 0.00063 0.00149 -1.24173 D65 -2.23711 0.00005 0.00290 0.00037 0.00328 -2.23383 D66 0.92540 0.00001 0.00083 0.00094 0.00177 0.92717 D67 -0.15163 -0.00000 0.00200 0.00071 0.00271 -0.14892 D68 3.01088 -0.00004 -0.00007 0.00128 0.00120 3.01208 D69 0.00134 0.00002 0.00062 0.00001 0.00063 0.00197 D70 3.13755 0.00001 0.00093 -0.00070 0.00023 3.13778 D71 3.14156 -0.00000 0.00024 -0.00004 0.00020 -3.14142 D72 -0.00541 -0.00001 0.00055 -0.00075 -0.00020 -0.00561 D73 -3.13954 -0.00001 -0.00074 0.00056 -0.00018 -3.13972 D74 0.00790 -0.00002 -0.00065 0.00044 -0.00021 0.00769 D75 0.00340 0.00001 -0.00037 0.00060 0.00024 0.00363 D76 -3.13235 0.00000 -0.00028 0.00049 0.00021 -3.13214 D77 3.13956 -0.00000 -0.00002 -0.00028 -0.00030 3.13925 D78 0.00001 -0.00000 -0.00001 -0.00022 -0.00023 -0.00022 D79 0.00325 0.00001 -0.00033 0.00042 0.00009 0.00334 D80 -3.13630 0.00001 -0.00031 0.00047 0.00016 -3.13613 D81 0.00055 -0.00001 -0.00001 -0.00015 -0.00017 0.00038 D82 3.14112 -0.00001 0.00009 -0.00025 -0.00016 3.14096 D83 3.13615 0.00000 -0.00010 -0.00003 -0.00014 3.13601 D84 -0.00647 0.00000 0.00000 -0.00013 -0.00013 -0.00660 D85 0.00432 -0.00001 0.00066 -0.00088 -0.00022 0.00410 D86 -3.13043 0.00000 0.00101 -0.00025 0.00076 -3.12966 D87 3.13153 -0.00001 0.00041 -0.00061 -0.00020 3.13133 D88 -0.00322 0.00001 0.00076 0.00002 0.00078 -0.00244 D89 -3.00313 0.00004 0.00223 0.00184 0.00407 -2.99905 D90 0.14222 0.00004 0.00203 0.00198 0.00401 0.14623 D91 0.15340 0.00003 0.00249 0.00156 0.00405 0.15745 D92 -2.98445 0.00003 0.00229 0.00170 0.00399 -2.98045 D93 3.14125 0.00000 0.00001 -0.00004 -0.00003 3.14122 D94 0.00110 -0.00000 -0.00010 0.00009 -0.00001 0.00110 D95 -0.00241 0.00000 0.00000 -0.00010 -0.00010 -0.00251 D96 3.14063 -0.00000 -0.00011 0.00003 -0.00008 3.14056 D97 3.14014 -0.00000 0.00015 -0.00008 0.00006 3.14020 D98 -0.00292 -0.00000 0.00026 -0.00021 0.00005 -0.00287 D99 -0.00045 -0.00000 0.00004 0.00002 0.00006 -0.00039 D100 3.13968 0.00000 0.00015 -0.00012 0.00004 3.13972 D101 -3.13105 -0.00000 0.00011 0.00006 0.00018 -3.13087 D102 0.02197 0.00001 0.00029 0.00032 0.00061 0.02258 D103 0.00682 0.00000 0.00031 -0.00008 0.00023 0.00705 D104 -3.12334 0.00001 0.00049 0.00018 0.00066 -3.12268 D105 3.13207 0.00000 -0.00008 -0.00005 -0.00013 3.13194 D106 -0.00613 0.00000 -0.00032 0.00004 -0.00028 -0.00641 D107 -0.00590 -0.00000 -0.00027 0.00009 -0.00019 -0.00609 D108 3.13909 -0.00000 -0.00052 0.00018 -0.00034 3.13875 D109 -0.00312 -0.00000 -0.00013 0.00003 -0.00010 -0.00323 D110 -3.13956 0.00000 -0.00003 0.00013 0.00010 -3.13946 D111 3.12720 -0.00001 -0.00030 -0.00022 -0.00053 3.12667 D112 -0.00924 -0.00001 -0.00020 -0.00012 -0.00032 -0.00956 D113 0.00131 -0.00000 0.00005 -0.00004 0.00001 0.00132 D114 -3.13875 -0.00000 0.00004 -0.00002 0.00002 -3.13874 D115 3.13944 0.00000 0.00030 -0.00014 0.00016 3.13961 D116 -0.00062 0.00000 0.00029 -0.00012 0.00017 -0.00045 D117 -0.00159 -0.00000 -0.00009 0.00002 -0.00008 -0.00167 D118 -3.14100 0.00000 -0.00001 0.00002 0.00001 -3.14099 D119 3.13489 -0.00000 -0.00020 -0.00008 -0.00028 3.13460 D120 -0.00453 -0.00000 -0.00011 -0.00008 -0.00020 -0.00472 D121 0.00249 0.00000 0.00013 -0.00001 0.00012 0.00261 D122 -3.14129 -0.00000 0.00005 -0.00001 0.00004 -3.14125 D123 -3.14063 0.00000 0.00015 -0.00003 0.00012 -3.14051 D124 -0.00122 -0.00000 0.00006 -0.00003 0.00003 -0.00119 Item Value Threshold Converged? Maximum Force 0.000668 0.000002 NO RMS Force 0.000093 0.000001 NO Maximum Displacement 0.023323 0.000006 NO RMS Displacement 0.004505 0.000004 NO Predicted change in Energy=-3.823241D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.725008 -1.701272 2.607837 2 9 0 -3.545021 -0.949207 1.778447 3 9 0 -7.015955 -0.935062 -1.388355 4 8 0 -0.806566 0.245452 -1.276728 5 7 0 -2.090983 2.004501 0.743265 6 7 0 1.551773 -1.086430 0.244804 7 7 0 -1.820846 2.736319 -0.373314 8 7 0 -3.647371 3.556204 0.689054 9 7 0 8.631570 0.996603 -1.679301 10 6 0 -1.512882 -0.230085 -0.149760 11 6 0 -0.884085 -1.609239 0.247989 12 6 0 -1.342380 0.789063 1.011620 13 6 0 -3.002247 -0.424555 -0.478497 14 6 0 -0.802333 -2.552511 -0.962757 15 6 0 0.476427 -1.441971 0.875780 16 6 0 -3.948641 -0.773587 0.487204 17 6 0 -3.477761 -0.258562 -1.783830 18 6 0 2.649444 -0.988726 1.081756 19 6 0 -5.297343 -0.950580 0.217794 20 6 0 -4.823522 -0.426964 -2.107357 21 6 0 -3.190082 2.501921 1.348103 22 6 0 2.388634 -1.282632 2.399324 23 6 0 -5.713054 -0.769638 -1.096650 24 6 0 3.942436 -0.577688 0.508457 25 6 0 -2.781961 3.652872 -0.354334 26 6 0 5.132950 -0.618125 1.254917 27 6 0 3.994958 -0.126418 -0.822165 28 6 0 6.338089 -0.213944 0.697872 29 6 0 5.196562 0.278900 -1.388133 30 6 0 6.379802 0.240189 -0.631830 31 6 0 7.622127 0.657448 -1.210237 32 1 0 -1.549487 -2.041463 1.001880 33 1 0 -0.283139 1.038808 1.094622 34 1 0 -1.695125 0.382520 1.957829 35 1 0 -0.128677 -2.134266 -1.711051 36 1 0 -1.790230 -2.687748 -1.410200 37 1 0 -0.422908 -3.529788 -0.652760 38 1 0 -0.984058 1.203711 -1.348194 39 1 0 -2.760421 0.003510 -2.551873 40 1 0 -5.994242 -1.216668 1.002335 41 1 0 -5.186980 -0.296685 -3.119874 42 1 0 -3.605363 2.069221 2.247326 43 1 0 3.066221 -1.269725 3.240174 44 1 0 -2.851992 4.415955 -1.116762 45 1 0 5.124150 -0.978615 2.278275 46 1 0 3.077518 -0.097811 -1.398403 47 1 0 7.251859 -0.250616 1.281116 48 1 0 5.227727 0.628197 -2.414634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414367 0.000000 3 F 8.745235 4.698533 0.000000 4 O 4.607092 4.273224 6.321596 0.000000 5 N 5.013899 3.451119 6.118838 2.970581 0.000000 6 N 2.577886 5.324303 8.723306 3.106562 4.803331 7 N 5.921221 4.602821 6.441932 2.837136 1.362087 8 N 7.102146 4.636376 5.986189 4.784929 2.198423 9 N 9.389984 12.806700 15.768989 9.476534 11.038923 10 C 3.844071 2.892181 5.684621 1.412471 2.474888 11 C 2.857715 3.139829 6.382159 2.402217 3.842007 12 C 3.608846 2.908820 6.397025 2.412290 1.452484 13 C 5.004787 2.379845 4.147084 2.430452 2.867650 14 C 3.975741 4.196084 6.434778 2.815527 5.033636 15 C 1.768913 4.150864 7.843408 3.021052 4.299688 16 C 5.215427 1.364207 3.598918 3.744667 3.351751 17 C 6.247513 3.629233 3.623929 2.765225 3.664808 18 C 2.557362 6.233646 9.976185 4.362298 5.616550 19 C 6.522619 2.346544 2.352357 4.881718 4.391967 20 C 7.392097 4.123927 2.362602 4.156684 4.637331 21 C 5.880620 3.495921 5.825664 4.202682 1.349546 22 C 1.728118 5.975360 10.144635 5.104674 5.797822 23 C 7.485974 3.605384 1.345365 5.013628 4.919404 24 C 4.002710 7.603481 11.127082 5.139792 6.566961 25 C 7.052670 5.129342 6.328115 4.045184 2.097451 26 C 4.736407 8.700051 12.437171 6.514049 7.702283 27 C 4.993761 8.018195 11.055074 4.837308 6.635515 28 C 6.112838 9.969158 13.535244 7.426720 8.716238 29 C 6.315350 9.378206 12.272704 6.004255 7.786454 30 C 6.800104 10.282326 13.468476 7.215248 8.761157 31 C 8.228700 11.671280 14.725531 8.439018 9.998761 32 H 2.805023 2.403796 6.067917 3.312697 4.090223 33 H 3.288498 3.880682 7.442590 2.554738 2.079499 34 H 3.259102 2.286436 6.422164 3.357184 2.064628 35 H 4.423693 5.025174 6.998344 2.512215 5.196509 36 H 4.841919 4.033521 5.511858 3.096622 5.171563 37 H 3.910585 4.724167 7.123340 3.845642 5.946403 38 H 5.197116 4.579244 6.399979 0.977176 2.498148 39 H 6.455781 4.502770 4.510461 2.345651 3.912805 40 H 6.925374 2.583132 2.615072 5.851830 5.067394 41 H 8.350518 5.207242 2.598236 4.783213 5.459350 42 H 5.753147 3.055224 5.820312 4.855755 2.135354 43 H 2.463201 6.778488 11.098898 6.139758 6.599383 44 H 8.005500 6.135755 6.785700 4.647844 3.139099 45 H 4.470268 8.683618 12.681806 7.022091 7.956970 46 H 4.914809 7.394273 10.128142 3.901120 5.976608 47 H 6.816479 10.830882 14.531520 8.469171 9.626190 48 H 7.136254 9.850444 12.385667 6.152561 8.088884 6 7 8 9 10 6 N 0.000000 7 N 5.135177 0.000000 8 N 6.984447 2.266501 0.000000 9 N 7.626581 10.676386 12.764523 0.000000 10 C 3.206418 2.990715 4.426696 10.332191 0.000000 11 C 2.491334 4.488587 5.874698 10.052490 1.567052 12 C 3.532931 2.436961 3.615813 10.332657 1.554521 13 C 4.658362 3.376077 4.198309 11.781652 1.537561 14 C 3.024799 5.418167 6.938236 10.104859 2.561153 15 C 1.296498 4.929078 6.482463 8.887150 2.545142 16 C 5.514634 4.193738 4.344950 12.887553 2.575663 17 C 5.486067 3.701923 4.549326 12.174657 2.555728 18 C 1.383805 5.998057 7.775634 6.881191 4.406487 19 C 6.850516 5.101829 4.822406 14.191727 3.869929 20 C 6.827294 4.693540 5.006882 13.536959 3.851141 21 C 6.048034 2.212018 1.324753 12.295633 3.538425 22 C 2.319652 6.446644 7.922923 7.797713 4.777814 23 C 7.394428 5.288121 5.115534 14.464692 4.339258 24 C 2.458374 6.706384 8.644469 5.408572 5.505867 25 C 6.449900 1.328221 1.359020 11.793218 4.090205 26 C 3.750263 7.890419 9.738545 4.843276 6.803733 27 C 2.833584 6.497716 8.616883 4.847064 5.549701 28 C 4.886238 8.741837 10.673495 3.518015 7.896612 29 C 4.220794 7.504185 9.657669 3.521244 6.841730 30 C 5.083136 8.576021 10.643537 2.596115 7.921364 31 C 6.481316 9.705251 11.790321 1.163624 9.239087 32 H 3.332126 4.979156 5.986054 10.957759 2.146789 33 H 2.933552 2.720464 4.221353 9.336405 2.161213 34 H 3.954063 3.315178 3.936156 10.965694 2.202368 35 H 2.783387 5.326873 7.107964 9.302971 2.824812 36 H 4.058601 5.522370 6.844178 11.057159 2.775921 37 H 3.267259 6.426229 7.899931 10.174752 3.511281 38 H 3.769991 1.999873 4.096075 9.623556 1.942079 39 H 5.253988 3.619000 4.889981 11.468438 2.716812 40 H 7.585062 5.910647 5.327876 15.033434 4.731095 41 H 7.573345 5.298449 5.632324 13.953500 4.724935 42 H 6.369009 3.239950 2.154320 12.896179 3.925723 43 H 3.361456 7.279362 8.652752 7.765989 5.791432 44 H 7.177970 2.106455 2.152386 11.995025 4.930923 45 H 4.111995 8.310513 10.001489 5.644987 7.106746 46 H 2.450591 5.751267 7.933059 5.667816 4.759031 47 H 5.853505 9.693963 11.560088 3.496173 8.880795 48 H 4.850278 7.635021 9.847510 3.501798 7.162549 11 12 13 14 15 11 C 0.000000 12 C 2.558323 0.000000 13 C 2.533351 2.539385 0.000000 14 C 1.536994 3.918664 3.098762 0.000000 15 C 1.507678 2.881670 3.869157 2.499749 0.000000 16 C 3.185442 3.083745 1.396447 3.894383 4.492099 17 C 3.560866 3.670410 1.399129 3.618602 4.910151 18 C 3.683210 4.370367 5.890186 4.305836 2.229319 19 C 4.462240 4.392977 2.455400 4.915791 5.831880 20 C 4.739682 4.829605 2.443406 4.690205 6.165939 21 C 4.840404 2.541871 3.454853 6.048860 5.405614 22 C 3.930090 4.487550 6.170879 4.806085 2.450125 23 C 5.082511 5.096777 2.801726 5.226064 6.530864 24 C 4.942393 5.481830 7.016135 5.345768 3.590979 25 C 5.626237 3.484197 4.085261 6.541857 6.171524 26 C 6.180690 6.630933 8.320074 6.624765 4.744015 27 C 5.210475 5.717346 7.011981 5.377703 4.122348 28 C 7.369467 7.752036 9.416479 7.694947 5.991559 29 C 6.573905 6.984042 8.279055 6.647148 5.510569 30 C 7.547087 7.914183 9.406819 7.713090 6.320790 31 C 8.923001 9.236686 10.704369 9.018681 7.734343 32 H 1.094499 2.838109 2.629908 2.163147 2.116511 33 H 2.844305 1.091446 3.465499 4.171323 2.603669 34 H 2.747443 1.088585 2.880212 4.235718 3.035661 35 H 2.164286 4.175148 3.563665 1.090269 2.745381 36 H 2.175746 4.260750 2.731135 1.092902 3.451869 37 H 2.170839 4.718905 4.040524 1.093221 2.739383 38 H 3.235812 2.422612 2.735089 3.780317 3.752161 39 H 3.736418 3.914896 2.130870 3.590633 4.931065 40 H 5.180430 5.065853 3.431085 5.709815 6.475827 41 H 5.619626 5.747090 3.430201 5.382104 7.025035 42 H 4.993372 2.878692 3.743364 6.286654 5.556133 43 H 4.967229 5.351712 7.167226 5.854560 3.510991 44 H 6.483684 4.468029 4.884720 7.265283 7.025944 45 H 6.373275 6.822397 8.599134 6.935750 4.876784 46 H 4.548551 5.111775 6.157640 4.611787 3.707337 47 H 8.313050 8.661092 10.405441 8.672007 6.891307 48 H 7.032064 7.411572 8.519940 6.970400 6.138996 16 17 18 19 20 16 C 0.000000 17 C 2.375831 0.000000 18 C 6.628311 6.803482 0.000000 19 C 1.386688 2.792179 7.993705 0.000000 20 C 2.759947 1.394310 8.144399 2.430022 0.000000 21 C 3.470664 4.184738 6.808496 4.199752 4.815257 22 C 6.639005 7.277506 1.374914 7.996473 8.547370 23 C 2.371025 2.393731 8.644353 1.390439 1.389324 24 C 7.893538 7.772757 1.472906 9.251868 9.149165 25 C 4.654339 4.222194 7.287452 5.276955 4.887343 26 C 9.115309 9.138251 2.516969 10.487000 10.510602 27 C 8.076760 7.535502 2.485738 9.386566 8.916705 28 C 10.304096 10.124808 3.788634 11.668606 11.510701 29 C 9.394645 8.699961 3.767629 10.687032 10.070631 30 C 10.438234 9.937173 4.285111 11.768412 11.319750 31 C 11.781844 11.152382 5.717578 13.097242 12.524973 32 H 2.761945 3.828466 4.329626 3.981361 4.795129 33 H 4.133961 4.491577 3.565263 5.465229 5.745975 34 H 2.928763 4.193899 4.639300 4.216734 5.193059 35 H 4.612581 3.839262 4.102437 5.642399 5.011338 36 H 3.452955 2.981326 5.367237 4.238863 3.846821 37 H 4.618112 4.616532 4.347976 5.583036 5.577524 38 H 4.008385 2.923453 4.890172 5.069292 4.239919 39 H 3.354361 1.083120 6.591998 3.875218 2.153901 40 H 2.155496 3.874708 8.647056 1.082579 3.415319 41 H 3.843427 2.169769 8.918641 3.402909 1.083636 42 H 3.361164 4.656724 7.059193 4.012604 5.165086 43 H 7.552038 8.311845 2.216175 8.898642 9.568405 44 H 5.541361 4.763158 8.019343 6.046526 5.321848 45 H 9.250163 9.540023 2.748805 10.623271 10.885507 46 H 7.306100 6.568567 2.669862 8.571907 7.939608 47 H 11.240775 11.158796 4.665488 12.613607 12.543033 48 H 9.725811 8.773242 4.635378 10.963545 10.111151 21 22 23 24 25 21 C 0.000000 22 C 6.822755 0.000000 23 C 4.800552 8.838685 0.000000 24 C 7.814206 2.546885 9.789878 0.000000 25 C 2.095123 7.660084 5.357325 7.991219 0.000000 26 C 8.889107 3.046720 11.099037 1.405760 9.136571 27 C 7.952548 3.780885 9.733169 1.406043 7.773580 28 C 9.928985 4.431165 12.196686 2.430502 9.961662 29 C 9.097505 4.966655 10.963764 2.429738 8.724063 30 C 10.030864 5.237967 12.143845 2.812460 9.780661 31 C 11.262817 6.646975 13.411806 4.244949 10.860488 32 H 4.842908 4.247055 4.832873 5.705026 5.981953 33 H 3.264241 3.772228 6.128305 4.562032 3.895757 34 H 2.664305 4.432239 5.176974 5.899558 4.150001 35 H 6.342307 4.894621 5.781433 4.891126 6.509345 36 H 6.041563 5.826640 4.377900 6.402895 6.503987 37 H 6.931249 4.719078 5.983403 5.396253 7.566030 38 H 3.717782 5.621463 5.130378 5.557957 3.196655 39 H 4.651502 7.258187 3.381342 7.391326 4.259986 40 H 4.670201 8.498738 2.164403 9.969443 5.989301 41 H 5.637607 9.424626 2.143333 9.828021 5.388073 42 H 1.080875 6.869208 4.866585 8.185296 3.155087 43 H 7.546295 1.079962 9.804784 2.951092 8.447111 44 H 3.139010 8.502994 5.922537 8.587320 1.080970 45 H 9.061225 2.755018 11.352479 2.165512 9.533514 46 H 7.320157 4.037461 8.821369 2.148134 7.034998 47 H 10.798846 5.095724 13.191366 3.414126 10.889880 48 H 9.408960 5.906429 11.108182 3.413297 8.806168 26 27 28 29 30 26 C 0.000000 27 C 2.418899 0.000000 28 C 1.387811 2.794357 0.000000 29 C 2.791847 1.388688 2.428455 0.000000 30 C 2.418916 2.420353 1.405732 1.404831 0.000000 31 C 3.728280 3.731140 2.459463 2.461364 1.432491 32 H 6.837023 6.142915 8.102228 7.523657 8.411217 33 H 5.666140 4.830521 6.750367 6.063716 6.929157 34 H 6.936713 6.353301 8.153269 7.661694 8.481217 35 H 6.227389 4.671823 7.163072 5.855409 7.011637 36 H 7.701728 6.354101 8.754041 7.590570 8.713673 37 H 6.556262 5.579352 7.650497 6.828273 7.777534 38 H 6.892972 5.180401 7.733690 6.249555 7.461098 39 H 8.785408 6.974519 9.663902 8.046348 9.342712 40 H 11.146141 10.212814 12.376774 11.540588 12.566221 41 H 11.213522 9.466596 12.141221 10.542683 11.843523 42 H 9.195913 8.485722 10.319199 9.689979 10.551702 43 H 2.938911 4.321146 4.275873 5.325205 5.315268 44 H 9.732735 8.221962 10.449232 9.053623 10.143875 45 H 1.085031 3.407938 2.134489 3.876742 3.395711 46 H 3.396415 1.083774 3.878038 2.152293 3.406899 47 H 2.150703 3.878998 1.084664 3.410209 2.158874 48 H 3.876585 2.150610 3.410249 1.084752 2.157828 31 32 33 34 35 31 C 0.000000 32 H 9.813057 0.000000 33 H 8.243242 3.331712 0.000000 34 H 9.844969 2.609740 1.780322 0.000000 35 H 8.253450 3.063872 4.238403 4.716848 0.000000 36 H 9.991136 2.508739 4.736314 4.558422 1.776968 37 H 9.086601 2.494419 4.893357 4.872357 1.775961 38 H 8.624608 4.046444 2.546729 3.479908 3.464886 39 H 10.489277 4.275211 4.528321 4.649291 3.493300 40 H 13.921685 4.520635 6.141041 4.685379 6.527581 41 H 12.985773 5.767535 6.602513 6.199793 5.563085 42 H 11.832345 4.761878 3.664376 2.564717 6.739837 43 H 6.654054 5.187513 4.599013 5.200456 5.955622 44 H 11.128445 6.919783 4.784804 5.201927 7.118639 45 H 4.591983 6.877227 5.891502 6.961170 6.696450 46 H 4.610781 5.563121 4.336022 5.854326 3.811113 47 H 2.677408 8.986034 7.646803 8.994851 8.183735 48 H 2.680407 8.045513 6.546229 8.191744 6.067725 36 37 38 39 40 36 H 0.000000 37 H 1.775477 0.000000 38 H 3.974571 4.817109 0.000000 39 H 3.080188 4.642714 2.458615 0.000000 40 H 5.065385 6.255368 6.040296 4.957704 0.000000 41 H 4.492002 6.263864 4.801520 2.510166 4.300076 42 H 6.269047 7.063102 4.533002 5.292768 4.248978 43 H 6.871818 5.695335 6.601194 8.313765 9.332884 44 H 7.188604 8.321693 3.723069 4.640861 6.789017 45 H 8.020887 6.772688 7.431287 9.298460 11.193897 46 H 5.513881 4.958572 4.265311 5.951662 9.450514 47 H 9.743828 8.567082 8.766908 10.723905 13.284208 48 H 7.826627 7.233445 6.328885 8.013711 11.874839 41 42 43 44 45 41 H 0.000000 42 H 6.075019 0.000000 43 H 10.464814 7.526243 0.000000 44 H 5.627930 4.170349 9.291667 0.000000 45 H 11.658664 9.246332 2.290211 10.210117 0.000000 46 H 8.444225 7.915065 4.784339 7.457378 4.299125 47 H 13.194528 11.144258 4.732448 11.384837 2.459971 48 H 10.479450 10.091278 6.344373 9.017396 4.961448 46 47 48 46 H 0.000000 47 H 4.962691 0.000000 48 H 2.486607 4.304416 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2824450 0.0625800 0.0598557 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3098.0010495176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.9422205526 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= 0.000038 -0.000136 -0.000354 Rot= 1.000000 0.000099 0.000013 -0.000051 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48333852 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000032151 -0.000028653 -0.000000322 2 9 -0.000122724 -0.000021244 0.000069063 3 9 -0.000006478 0.000005542 -0.000003008 4 8 -0.000103366 -0.000057544 -0.000071130 5 7 0.000003444 -0.000051605 0.000055538 6 7 -0.000002258 -0.000046371 0.000011998 7 7 -0.000080563 0.000042530 0.000027467 8 7 -0.000042488 0.000053601 0.000067603 9 7 0.000009577 -0.000001081 0.000022458 10 6 0.000175092 0.000001440 0.000002626 11 6 0.000069646 -0.000050691 -0.000002042 12 6 0.000001024 0.000152747 -0.000003980 13 6 -0.000048345 -0.000007343 0.000050263 14 6 0.000000774 -0.000087198 -0.000006232 15 6 0.000000079 -0.000002595 -0.000028836 16 6 0.000012518 -0.000000838 -0.000092426 17 6 -0.000014202 0.000001890 0.000006233 18 6 0.000024273 0.000004576 -0.000000699 19 6 0.000001672 0.000007593 -0.000003496 20 6 0.000030241 0.000011165 -0.000014698 21 6 0.000020379 0.000081640 -0.000009365 22 6 0.000019919 0.000011216 0.000034743 23 6 -0.000006415 -0.000018446 0.000005335 24 6 0.000004109 0.000005103 0.000025460 25 6 0.000050046 0.000014935 -0.000070700 26 6 -0.000000996 -0.000018436 0.000005572 27 6 -0.000018661 0.000018670 -0.000007229 28 6 0.000011423 0.000008722 -0.000008271 29 6 0.000010404 0.000005800 -0.000014385 30 6 0.000002414 -0.000008488 0.000037752 31 6 -0.000019411 -0.000000684 -0.000047377 32 1 0.000037494 0.000002370 -0.000037113 33 1 -0.000047026 0.000027434 0.000043820 34 1 0.000049676 -0.000010403 -0.000019367 35 1 0.000001779 0.000017724 -0.000007187 36 1 0.000000790 0.000011060 0.000010725 37 1 -0.000006352 0.000018072 0.000003833 38 1 0.000026917 -0.000059917 0.000025693 39 1 -0.000009058 0.000004286 -0.000001013 40 1 0.000004721 0.000002501 0.000000856 41 1 -0.000009976 -0.000002522 0.000001645 42 1 -0.000005656 -0.000041474 -0.000043790 43 1 0.000023375 0.000016139 -0.000018726 44 1 -0.000005678 0.000006908 0.000007128 45 1 -0.000013474 -0.000013597 -0.000004312 46 1 -0.000001041 -0.000004189 0.000000746 47 1 0.000000505 0.000000637 -0.000003047 48 1 0.000004031 -0.000000983 0.000002191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175092 RMS 0.000037246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335527 RMS 0.000049467 Search for a local minimum. Step number 11 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -3.46D-06 DEPred=-3.82D-06 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 3.3879D-01 4.5877D-02 Trust test= 9.04D-01 RLast= 1.53D-02 DXMaxT set to 2.01D-01 ITU= 1 1 1 1 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00239 0.00253 0.00284 0.00381 0.00645 Eigenvalues --- 0.00861 0.01038 0.01244 0.01391 0.01438 Eigenvalues --- 0.01655 0.01704 0.01734 0.01797 0.01904 Eigenvalues --- 0.02017 0.02019 0.02084 0.02091 0.02101 Eigenvalues --- 0.02128 0.02131 0.02139 0.02158 0.02162 Eigenvalues --- 0.02168 0.02188 0.02196 0.02225 0.02227 Eigenvalues --- 0.02238 0.02263 0.02374 0.02439 0.02475 Eigenvalues --- 0.02685 0.02895 0.04043 0.04129 0.04797 Eigenvalues --- 0.05037 0.05560 0.05573 0.05624 0.05792 Eigenvalues --- 0.06249 0.07302 0.08080 0.09344 0.12888 Eigenvalues --- 0.15770 0.15978 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16019 0.16030 0.16072 0.16493 0.16699 Eigenvalues --- 0.18183 0.18514 0.19562 0.21999 0.22426 Eigenvalues --- 0.22959 0.23216 0.23501 0.23697 0.23980 Eigenvalues --- 0.24203 0.24635 0.24748 0.24958 0.24986 Eigenvalues --- 0.25000 0.25008 0.25038 0.25082 0.25691 Eigenvalues --- 0.26859 0.27050 0.28224 0.28520 0.30190 Eigenvalues --- 0.31841 0.32244 0.33445 0.34253 0.34438 Eigenvalues --- 0.34488 0.34593 0.34749 0.34868 0.35267 Eigenvalues --- 0.35386 0.35428 0.35440 0.35534 0.35558 Eigenvalues --- 0.35642 0.35754 0.35870 0.35880 0.36019 Eigenvalues --- 0.37186 0.40596 0.41107 0.41849 0.42507 Eigenvalues --- 0.43580 0.44436 0.44684 0.44771 0.45150 Eigenvalues --- 0.46108 0.46576 0.46612 0.47008 0.47273 Eigenvalues --- 0.47558 0.47641 0.48193 0.49713 0.50541 Eigenvalues --- 0.52153 0.52838 0.53942 0.55989 0.57263 Eigenvalues --- 0.60890 0.65119 1.25384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.12195552D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32424 -0.06741 -0.13946 -0.13789 0.55959 RFO-DIIS coefs: -0.21568 -0.16305 0.04478 -0.18844 -0.01669 Iteration 1 RMS(Cart)= 0.00309955 RMS(Int)= 0.00001787 Iteration 2 RMS(Cart)= 0.00000679 RMS(Int)= 0.00001740 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34276 0.00002 0.00008 -0.00001 0.00007 3.34283 R2 3.26567 0.00005 -0.00006 0.00016 0.00009 3.26576 R3 2.57798 0.00003 -0.00003 0.00004 0.00001 2.57799 R4 2.54237 0.00001 0.00000 0.00001 0.00002 2.54239 R5 2.66918 -0.00004 0.00003 0.00003 0.00006 2.66924 R6 1.84659 -0.00007 -0.00000 -0.00012 -0.00012 1.84647 R7 2.57397 0.00003 0.00011 -0.00008 0.00005 2.57402 R8 2.74480 0.00011 0.00023 -0.00021 0.00003 2.74482 R9 2.55027 0.00003 0.00010 -0.00006 0.00006 2.55033 R10 2.45003 -0.00001 0.00003 -0.00005 -0.00001 2.45001 R11 2.61501 0.00001 -0.00006 0.00001 -0.00005 2.61496 R12 2.50997 0.00000 -0.00005 0.00002 -0.00004 2.50993 R13 2.50342 0.00003 -0.00008 0.00006 -0.00002 2.50340 R14 2.56818 0.00004 0.00004 0.00012 0.00013 2.56830 R15 2.19893 -0.00000 -0.00000 -0.00000 -0.00000 2.19893 R16 2.96130 0.00016 0.00026 -0.00007 0.00018 2.96148 R17 2.93762 0.00022 0.00009 -0.00006 0.00004 2.93766 R18 2.90557 0.00016 0.00007 0.00016 0.00023 2.90580 R19 2.90450 0.00002 0.00018 -0.00004 0.00014 2.90464 R20 2.84910 0.00002 0.00010 -0.00013 -0.00003 2.84907 R21 2.06830 -0.00005 -0.00011 0.00004 -0.00007 2.06824 R22 2.06253 -0.00004 0.00000 -0.00006 -0.00006 2.06248 R23 2.05713 -0.00003 -0.00000 -0.00001 -0.00001 2.05711 R24 2.63890 0.00010 0.00019 -0.00012 0.00007 2.63897 R25 2.64397 0.00003 0.00004 0.00004 0.00008 2.64405 R26 2.06031 0.00001 -0.00002 0.00006 0.00004 2.06035 R27 2.06529 -0.00001 0.00002 -0.00003 -0.00001 2.06528 R28 2.06589 -0.00002 0.00005 -0.00007 -0.00002 2.06587 R29 2.62046 0.00001 -0.00000 0.00001 0.00001 2.62047 R30 2.63486 -0.00002 0.00000 -0.00002 -0.00002 2.63484 R31 2.04680 -0.00000 -0.00004 -0.00001 -0.00005 2.04675 R32 2.59821 -0.00000 -0.00001 0.00002 0.00001 2.59822 R33 2.78339 -0.00001 -0.00002 -0.00003 -0.00005 2.78334 R34 2.62755 -0.00003 -0.00003 0.00000 -0.00003 2.62752 R35 2.04578 -0.00000 -0.00000 -0.00001 -0.00001 2.04576 R36 2.62544 -0.00003 -0.00005 0.00000 -0.00005 2.62539 R37 2.04777 0.00000 -0.00001 0.00000 -0.00000 2.04777 R38 2.04256 -0.00002 -0.00001 -0.00001 -0.00003 2.04253 R39 2.04083 0.00000 0.00001 -0.00001 0.00001 2.04084 R40 2.65650 -0.00001 -0.00000 -0.00001 -0.00002 2.65648 R41 2.65704 0.00001 -0.00004 0.00005 0.00001 2.65705 R42 2.04274 -0.00000 0.00001 -0.00001 0.00000 2.04274 R43 2.62258 0.00001 0.00000 0.00002 0.00003 2.62261 R44 2.05041 0.00000 0.00000 -0.00000 0.00000 2.05041 R45 2.62424 0.00001 -0.00000 0.00002 0.00002 2.62426 R46 2.04804 0.00000 0.00003 -0.00001 0.00002 2.04805 R47 2.65645 -0.00000 0.00001 -0.00001 -0.00000 2.65645 R48 2.04972 -0.00000 0.00000 -0.00001 -0.00000 2.04972 R49 2.65475 0.00000 0.00001 -0.00000 0.00001 2.65475 R50 2.04988 -0.00000 0.00000 -0.00001 -0.00000 2.04988 R51 2.70702 0.00000 -0.00001 0.00000 -0.00001 2.70701 A1 1.55242 0.00001 0.00007 -0.00006 0.00001 1.55243 A2 1.87305 -0.00002 0.00021 -0.00010 0.00011 1.87316 A3 2.09305 0.00009 0.00038 -0.00021 -0.00001 2.09303 A4 1.90804 -0.00008 -0.00002 0.00002 -0.00008 1.90796 A5 2.27231 -0.00000 0.00007 0.00026 0.00015 2.27247 A6 1.96376 0.00002 0.00003 0.00000 0.00003 1.96379 A7 1.78803 0.00007 -0.00002 0.00004 0.00006 1.78809 A8 1.79132 -0.00003 0.00002 -0.00005 -0.00004 1.79128 A9 1.87356 -0.00006 -0.00031 0.00033 0.00002 1.87359 A10 1.89707 0.00006 0.00022 0.00028 0.00050 1.89757 A11 1.93518 -0.00007 -0.00031 -0.00013 -0.00044 1.93474 A12 1.92128 0.00005 -0.00012 0.00013 0.00001 1.92129 A13 1.90883 0.00003 0.00007 0.00003 0.00009 1.90892 A14 1.92719 -0.00001 0.00044 -0.00060 -0.00017 1.92702 A15 1.94070 -0.00002 0.00005 0.00007 0.00011 1.94081 A16 1.94996 0.00008 0.00052 -0.00023 0.00029 1.95024 A17 1.85296 -0.00001 0.00020 -0.00025 -0.00005 1.85291 A18 1.92634 -0.00004 -0.00033 0.00021 -0.00012 1.92622 A19 1.90982 0.00000 -0.00023 0.00003 -0.00020 1.90962 A20 1.88137 -0.00001 -0.00019 0.00015 -0.00004 1.88133 A21 1.93269 0.00027 0.00086 -0.00047 0.00038 1.93307 A22 1.89944 -0.00010 -0.00038 0.00017 -0.00021 1.89923 A23 1.88188 -0.00007 -0.00020 0.00031 0.00010 1.88198 A24 1.88944 -0.00001 0.00007 0.00033 0.00041 1.88985 A25 1.94873 -0.00010 -0.00020 -0.00023 -0.00043 1.94830 A26 1.91116 0.00001 -0.00015 -0.00010 -0.00025 1.91091 A27 2.14151 0.00034 0.00041 0.00011 0.00053 2.14203 A28 2.11026 -0.00025 -0.00028 -0.00007 -0.00036 2.10991 A29 2.03142 -0.00009 -0.00013 -0.00004 -0.00017 2.03125 A30 1.91568 -0.00001 -0.00006 -0.00006 -0.00012 1.91556 A31 1.92876 -0.00002 0.00019 -0.00019 -0.00000 1.92876 A32 1.92166 -0.00001 0.00007 -0.00009 -0.00002 1.92165 A33 1.90180 0.00001 0.00002 0.00001 0.00003 1.90183 A34 1.89980 0.00001 -0.00009 0.00017 0.00007 1.89987 A35 1.89568 0.00001 -0.00014 0.00017 0.00003 1.89571 A36 1.98251 -0.00002 -0.00011 0.00008 -0.00004 1.98247 A37 2.11562 0.00000 -0.00016 0.00006 -0.00011 2.11552 A38 2.18491 0.00001 0.00030 -0.00014 0.00015 2.18507 A39 2.07855 0.00018 0.00021 0.00011 0.00032 2.07887 A40 2.04342 -0.00017 -0.00022 -0.00009 -0.00031 2.04310 A41 2.16120 -0.00001 0.00000 -0.00001 -0.00001 2.16119 A42 2.12961 0.00007 0.00009 0.00007 0.00016 2.12977 A43 2.05464 -0.00003 -0.00010 0.00003 -0.00008 2.05456 A44 2.09893 -0.00004 0.00002 -0.00010 -0.00008 2.09884 A45 1.99767 0.00000 0.00008 -0.00002 0.00005 1.99773 A46 2.07216 0.00000 0.00004 -0.00003 0.00001 2.07217 A47 2.21326 -0.00001 -0.00011 0.00004 -0.00007 2.21319 A48 2.04636 0.00005 0.00005 0.00007 0.00012 2.04648 A49 2.11377 -0.00003 0.00002 -0.00009 -0.00007 2.11370 A50 2.12305 -0.00002 -0.00007 0.00002 -0.00005 2.12300 A51 2.07026 -0.00000 0.00001 -0.00003 -0.00003 2.07023 A52 2.12470 0.00001 -0.00007 0.00010 0.00003 2.12473 A53 2.08822 -0.00001 0.00007 -0.00007 -0.00000 2.08822 A54 1.92996 0.00007 0.00001 0.00002 0.00007 1.93003 A55 2.13911 -0.00006 0.00017 -0.00023 -0.00008 2.13903 A56 2.21411 -0.00001 -0.00016 0.00021 0.00002 2.21413 A57 1.92839 -0.00002 -0.00007 0.00001 -0.00006 1.92833 A58 2.10942 0.00004 -0.00003 0.00022 0.00019 2.10960 A59 2.24535 -0.00003 0.00010 -0.00022 -0.00013 2.24522 A60 2.06976 0.00001 -0.00001 0.00005 0.00003 2.06979 A61 2.08592 0.00001 0.00002 0.00001 0.00004 2.08596 A62 2.12750 -0.00002 -0.00001 -0.00006 -0.00007 2.12743 A63 2.12790 -0.00001 -0.00004 -0.00001 -0.00005 2.12785 A64 2.08370 -0.00000 -0.00001 -0.00002 -0.00003 2.08367 A65 2.07158 0.00001 0.00005 0.00003 0.00008 2.07166 A66 2.00719 -0.00002 0.00004 -0.00004 -0.00002 2.00717 A67 2.12226 0.00002 -0.00006 0.00008 0.00003 2.12228 A68 2.15372 -0.00000 0.00002 -0.00004 -0.00001 2.15371 A69 2.11052 -0.00000 -0.00003 -0.00001 -0.00004 2.11047 A70 2.09845 -0.00001 -0.00005 -0.00006 -0.00010 2.09834 A71 2.07416 0.00002 0.00008 0.00007 0.00015 2.07430 A72 2.10795 -0.00001 -0.00002 -0.00002 -0.00004 2.10791 A73 2.07148 0.00000 0.00002 -0.00001 0.00002 2.07150 A74 2.10375 0.00001 -0.00000 0.00003 0.00002 2.10377 A75 2.09385 -0.00000 -0.00000 -0.00002 -0.00002 2.09383 A76 2.10120 0.00001 -0.00001 0.00003 0.00002 2.10122 A77 2.08812 -0.00000 0.00001 -0.00001 -0.00001 2.08812 A78 2.09595 -0.00000 -0.00001 -0.00002 -0.00003 2.09592 A79 2.09962 0.00001 0.00000 0.00003 0.00003 2.09965 A80 2.08762 -0.00000 0.00000 -0.00001 -0.00001 2.08762 A81 2.08650 0.00001 0.00001 0.00004 0.00005 2.08656 A82 2.09644 0.00000 -0.00000 0.00001 0.00001 2.09645 A83 2.10024 -0.00002 -0.00001 -0.00005 -0.00006 2.10018 A84 3.14094 -0.00005 0.00021 -0.00253 -0.00232 3.13861 A85 3.14117 -0.00001 0.00004 -0.00049 -0.00044 3.14072 D1 0.00455 0.00001 0.00026 -0.00010 0.00016 0.00471 D2 -3.11973 -0.00001 -0.00090 0.00032 -0.00058 -3.12031 D3 -0.00467 -0.00000 -0.00015 -0.00009 -0.00024 -0.00490 D4 3.12980 -0.00001 -0.00059 -0.00011 -0.00069 3.12911 D5 -2.82427 -0.00002 0.00259 -0.00090 0.00168 -2.82259 D6 -0.74660 0.00004 0.00239 -0.00041 0.00198 -0.74462 D7 1.37488 0.00002 0.00288 -0.00106 0.00182 1.37670 D8 3.02151 0.00004 -0.00019 0.00114 0.00093 3.02244 D9 0.01496 0.00001 -0.00014 0.00061 0.00048 0.01543 D10 -1.03321 -0.00005 -0.00059 -0.00064 -0.00123 -1.03444 D11 1.04167 0.00004 -0.00022 -0.00040 -0.00063 1.04104 D12 3.11328 -0.00004 -0.00073 -0.00026 -0.00099 3.11229 D13 1.94128 -0.00002 -0.00068 -0.00002 -0.00069 1.94059 D14 -2.26702 0.00006 -0.00032 0.00022 -0.00010 -2.26711 D15 -0.19541 -0.00002 -0.00083 0.00036 -0.00046 -0.19587 D16 -0.02163 -0.00002 0.00009 -0.00060 -0.00052 -0.02215 D17 3.12218 -0.00002 0.00068 -0.00132 -0.00063 3.12154 D18 -3.00987 -0.00005 0.00016 -0.00115 -0.00101 -3.01088 D19 0.13394 -0.00005 0.00076 -0.00187 -0.00113 0.13281 D20 -0.00308 -0.00001 -0.00029 0.00026 -0.00003 -0.00311 D21 3.12040 0.00001 0.00092 -0.00018 0.00073 3.12113 D22 -0.00066 0.00000 0.00018 -0.00034 -0.00016 -0.00082 D23 -3.12914 0.00000 0.00005 0.00010 0.00015 -3.12899 D24 -0.00400 -0.00000 0.00015 -0.00045 -0.00030 -0.00431 D25 3.13094 -0.00001 0.00006 -0.00031 -0.00025 3.13070 D26 0.01775 0.00001 0.00000 0.00030 0.00031 0.01806 D27 -3.12618 0.00002 -0.00062 0.00106 0.00043 -3.12575 D28 -0.00841 -0.00001 -0.00010 0.00011 0.00001 -0.00841 D29 3.13996 -0.00000 -0.00001 -0.00004 -0.00005 3.13991 D30 -0.89558 0.00005 -0.00085 0.00066 -0.00019 -0.89577 D31 1.26526 0.00004 -0.00088 0.00082 -0.00006 1.26520 D32 -2.97136 0.00006 -0.00071 0.00073 0.00002 -2.97134 D33 -2.95762 -0.00002 -0.00087 0.00006 -0.00081 -2.95842 D34 -0.79678 -0.00003 -0.00089 0.00022 -0.00067 -0.79745 D35 1.24979 -0.00001 -0.00073 0.00014 -0.00060 1.24919 D36 1.20526 -0.00006 -0.00137 0.00071 -0.00066 1.20459 D37 -2.91709 -0.00007 -0.00140 0.00087 -0.00053 -2.91762 D38 -0.87053 -0.00004 -0.00124 0.00078 -0.00045 -0.87098 D39 1.24339 0.00000 -0.00010 -0.00024 -0.00034 1.24305 D40 -0.83753 -0.00003 -0.00018 -0.00038 -0.00056 -0.83809 D41 -2.94257 0.00002 0.00008 -0.00033 -0.00025 -2.94282 D42 -2.99230 -0.00001 -0.00040 0.00039 -0.00001 -2.99232 D43 1.20996 -0.00004 -0.00048 0.00025 -0.00023 1.20972 D44 -0.89508 0.00002 -0.00022 0.00030 0.00008 -0.89500 D45 -0.88297 0.00006 -0.00013 0.00012 -0.00001 -0.88298 D46 -2.96389 0.00002 -0.00021 -0.00002 -0.00023 -2.96412 D47 1.21425 0.00008 0.00005 0.00003 0.00009 1.21434 D48 -3.04086 -0.00004 -0.00075 0.00042 -0.00033 -3.04119 D49 0.10261 -0.00004 -0.00076 0.00034 -0.00042 0.10218 D50 1.17958 0.00006 -0.00021 0.00007 -0.00014 1.17944 D51 -1.96013 0.00006 -0.00023 -0.00000 -0.00024 -1.96037 D52 -0.93716 -0.00002 -0.00038 0.00028 -0.00011 -0.93726 D53 2.20631 -0.00002 -0.00040 0.00020 -0.00020 2.20611 D54 1.11515 0.00002 0.00028 -0.00069 -0.00040 1.11475 D55 -0.98281 0.00003 0.00017 -0.00054 -0.00037 -0.98318 D56 -3.07701 0.00003 0.00018 -0.00057 -0.00040 -3.07741 D57 -1.05907 -0.00004 -0.00016 -0.00060 -0.00076 -1.05983 D58 3.12616 -0.00003 -0.00028 -0.00045 -0.00073 3.12543 D59 1.03196 -0.00003 -0.00027 -0.00049 -0.00076 1.03120 D60 -3.12666 0.00000 0.00041 -0.00093 -0.00052 -3.12718 D61 1.05856 0.00001 0.00030 -0.00079 -0.00049 1.05808 D62 -1.03564 0.00001 0.00030 -0.00082 -0.00052 -1.03615 D63 1.88045 0.00002 0.00210 -0.00050 0.00160 1.88205 D64 -1.24173 0.00000 0.00081 -0.00003 0.00078 -1.24096 D65 -2.23383 0.00002 0.00228 -0.00042 0.00187 -2.23197 D66 0.92717 0.00000 0.00099 0.00005 0.00104 0.92821 D67 -0.14892 -0.00001 0.00169 -0.00017 0.00153 -0.14740 D68 3.01208 -0.00003 0.00040 0.00030 0.00070 3.01278 D69 0.00197 0.00001 0.00036 -0.00018 0.00018 0.00215 D70 3.13778 0.00000 0.00008 -0.00002 0.00007 3.13784 D71 -3.14142 0.00001 0.00037 -0.00011 0.00027 -3.14115 D72 -0.00561 0.00000 0.00010 0.00006 0.00015 -0.00546 D73 -3.13972 -0.00000 0.00000 -0.00009 -0.00008 -3.13980 D74 0.00769 -0.00000 -0.00002 -0.00006 -0.00008 0.00761 D75 0.00363 -0.00000 -0.00001 -0.00016 -0.00017 0.00346 D76 -3.13214 -0.00000 -0.00003 -0.00014 -0.00017 -3.13231 D77 3.13925 -0.00000 -0.00037 0.00026 -0.00010 3.13915 D78 -0.00022 -0.00000 -0.00027 0.00019 -0.00008 -0.00030 D79 0.00334 0.00000 -0.00010 0.00010 0.00000 0.00334 D80 -3.13613 0.00000 0.00000 0.00003 0.00003 -3.13610 D81 0.00038 0.00000 -0.00007 0.00010 0.00003 0.00042 D82 3.14096 0.00000 -0.00005 0.00004 -0.00001 3.14095 D83 3.13601 0.00000 -0.00005 0.00008 0.00003 3.13604 D84 -0.00660 0.00000 -0.00004 0.00002 -0.00002 -0.00661 D85 0.00410 0.00000 0.00002 0.00025 0.00028 0.00438 D86 -3.12966 0.00000 0.00051 0.00027 0.00078 -3.12889 D87 3.13133 0.00000 0.00016 -0.00022 -0.00006 3.13127 D88 -0.00244 0.00000 0.00065 -0.00021 0.00044 -0.00200 D89 -2.99905 0.00003 0.00312 0.00093 0.00406 -2.99500 D90 0.14623 0.00003 0.00308 0.00089 0.00397 0.15020 D91 0.15745 0.00003 0.00298 0.00143 0.00441 0.16186 D92 -2.98045 0.00002 0.00293 0.00138 0.00432 -2.97613 D93 3.14122 0.00000 -0.00006 0.00014 0.00008 3.14130 D94 0.00110 -0.00000 0.00001 -0.00017 -0.00016 0.00094 D95 -0.00251 0.00000 -0.00016 0.00021 0.00005 -0.00245 D96 3.14056 -0.00000 -0.00009 -0.00010 -0.00018 3.14037 D97 3.14020 -0.00000 0.00014 -0.00024 -0.00010 3.14010 D98 -0.00287 0.00000 0.00007 0.00007 0.00014 -0.00273 D99 -0.00039 -0.00000 0.00013 -0.00019 -0.00006 -0.00045 D100 3.13972 0.00000 0.00005 0.00012 0.00018 3.13990 D101 -3.13087 -0.00000 0.00019 -0.00001 0.00018 -3.13070 D102 0.02258 0.00000 0.00048 0.00007 0.00056 0.02313 D103 0.00705 0.00000 0.00023 0.00004 0.00027 0.00732 D104 -3.12268 0.00001 0.00052 0.00012 0.00064 -3.12204 D105 3.13194 0.00000 -0.00016 0.00003 -0.00013 3.13180 D106 -0.00641 0.00000 -0.00026 0.00002 -0.00024 -0.00666 D107 -0.00609 -0.00000 -0.00020 -0.00002 -0.00022 -0.00630 D108 3.13875 -0.00000 -0.00030 -0.00003 -0.00033 3.13843 D109 -0.00323 -0.00000 -0.00009 -0.00004 -0.00013 -0.00335 D110 -3.13946 0.00000 0.00005 0.00002 0.00007 -3.13939 D111 3.12667 -0.00001 -0.00039 -0.00012 -0.00050 3.12617 D112 -0.00956 -0.00000 -0.00024 -0.00006 -0.00031 -0.00987 D113 0.00132 0.00000 0.00004 -0.00001 0.00003 0.00135 D114 -3.13874 -0.00000 0.00005 -0.00003 0.00002 -3.13872 D115 3.13961 0.00000 0.00014 0.00001 0.00014 3.13975 D116 -0.00045 0.00000 0.00015 -0.00002 0.00013 -0.00032 D117 -0.00167 0.00000 -0.00007 0.00001 -0.00006 -0.00173 D118 -3.14099 0.00000 -0.00001 0.00008 0.00007 -3.14093 D119 3.13460 -0.00000 -0.00021 -0.00004 -0.00025 3.13435 D120 -0.00472 -0.00000 -0.00015 0.00002 -0.00013 -0.00485 D121 0.00261 0.00000 0.00010 0.00001 0.00011 0.00272 D122 -3.14125 -0.00000 0.00004 -0.00006 -0.00002 -3.14127 D123 -3.14051 0.00000 0.00009 0.00003 0.00012 -3.14039 D124 -0.00119 -0.00000 0.00003 -0.00003 -0.00001 -0.00119 Item Value Threshold Converged? Maximum Force 0.000336 0.000002 NO RMS Force 0.000049 0.000001 NO Maximum Displacement 0.018628 0.000006 NO RMS Displacement 0.003100 0.000004 NO Predicted change in Energy=-1.452408D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726166 -1.701516 2.608738 2 9 0 -3.547060 -0.948297 1.778986 3 9 0 -7.015714 -0.936428 -1.390041 4 8 0 -0.807052 0.244329 -1.276986 5 7 0 -2.091654 2.005258 0.742308 6 7 0 1.551917 -1.085857 0.245563 7 7 0 -1.820423 2.737319 -0.373879 8 7 0 -3.647471 3.557598 0.687341 9 7 0 8.632140 0.997627 -1.678017 10 6 0 -1.513004 -0.230141 -0.149301 11 6 0 -0.883962 -1.608933 0.249693 12 6 0 -1.343024 0.789969 1.011336 13 6 0 -3.002422 -0.425045 -0.478110 14 6 0 -0.802675 -2.553699 -0.960011 15 6 0 0.476774 -1.441372 0.876884 16 6 0 -3.949434 -0.773556 0.487227 17 6 0 -3.477377 -0.259771 -1.783783 18 6 0 2.650006 -0.988794 1.081998 19 6 0 -5.297950 -0.950826 0.217050 20 6 0 -4.822905 -0.428506 -2.108055 21 6 0 -3.191279 2.502743 1.346207 22 6 0 2.389793 -1.282978 2.399627 23 6 0 -5.712970 -0.770783 -1.097719 24 6 0 3.942765 -0.577686 0.508292 25 6 0 -2.781050 3.654360 -0.355286 26 6 0 5.134372 -0.623296 1.252687 27 6 0 3.993899 -0.121162 -0.820596 28 6 0 6.339294 -0.218747 0.695407 29 6 0 5.195286 0.284509 -1.386795 30 6 0 6.379620 0.240815 -0.632470 31 6 0 7.621698 0.658396 -1.211168 32 1 0 -1.549137 -2.040382 1.004175 33 1 0 -0.283951 1.040103 1.094904 34 1 0 -1.695956 0.383660 1.957568 35 1 0 -0.129634 -2.136018 -1.709202 36 1 0 -1.790812 -2.689807 -1.406649 37 1 0 -0.422699 -3.530447 -0.649061 38 1 0 -0.983321 1.202743 -1.348537 39 1 0 -2.759682 0.002028 -2.551551 40 1 0 -5.995282 -1.216447 1.001356 41 1 0 -5.185792 -0.298749 -3.120843 42 1 0 -3.607743 2.069534 2.244620 43 1 0 3.067788 -1.269877 3.240149 44 1 0 -2.850047 4.417850 -1.117401 45 1 0 5.126522 -0.988472 2.274390 46 1 0 3.075614 -0.088876 -1.395310 47 1 0 7.253966 -0.259465 1.276967 48 1 0 5.225461 0.637903 -2.411922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417724 0.000000 3 F 8.747131 4.698344 0.000000 4 O 4.608244 4.274221 6.320953 0.000000 5 N 5.016357 3.452013 6.119379 2.971299 0.000000 6 N 2.577887 5.326338 8.723636 3.106812 4.803889 7 N 5.923206 4.604332 6.443606 2.838578 1.362114 8 N 7.104840 4.637334 5.988059 4.785845 2.198488 9 N 9.389679 12.808996 15.769554 9.477691 11.039612 10 C 3.845205 2.893341 5.684901 1.412502 2.475240 11 C 2.857652 3.141221 6.382740 2.402340 3.842338 12 C 3.611196 2.910091 6.397380 2.412759 1.452498 13 C 5.006033 2.380106 4.147245 2.430209 2.867977 14 C 3.974864 4.196555 6.434466 2.815928 5.034228 15 C 1.768952 4.153089 7.844188 3.021415 4.300487 16 C 5.217581 1.364214 3.598991 3.744743 3.352346 17 C 6.248411 3.629359 3.623910 2.764343 3.664931 18 C 2.557356 6.236270 9.976966 4.363100 5.618102 19 C 6.524850 2.346330 2.352374 4.881465 4.392570 20 C 7.393299 4.123961 2.362613 4.155774 4.637619 21 C 5.883549 3.496220 5.825912 4.203107 1.349578 22 C 1.728166 5.978581 10.146194 5.105876 5.800222 23 C 7.487761 3.605290 1.345374 5.013045 4.919963 24 C 4.002671 7.605885 11.127471 5.140397 6.568148 25 C 7.054885 5.130920 6.330753 4.046543 2.097503 26 C 4.736424 8.703440 12.438113 6.515561 7.706181 27 C 4.993589 8.019229 11.054433 4.836425 6.633120 28 C 6.112827 9.972281 13.535893 7.427990 8.719477 29 C 6.315189 9.379264 12.271887 6.003477 7.784186 30 C 6.799972 10.284361 13.468288 7.215516 8.761607 31 C 8.228562 11.673201 14.725124 8.439171 9.998965 32 H 2.804720 2.405136 6.069139 3.312746 4.090245 33 H 3.290670 3.881956 7.443001 2.555925 2.079336 34 H 3.261695 2.287484 6.422534 3.357365 2.064706 35 H 4.423324 5.025629 6.997069 2.512321 5.197075 36 H 4.840994 4.033055 5.511280 3.097378 5.172249 37 H 3.908725 4.724885 7.123610 3.845900 5.946877 38 H 5.197797 4.580516 6.400588 0.977112 2.498813 39 H 6.456143 4.502958 4.510389 2.344353 3.912633 40 H 6.927975 2.582713 2.615047 5.851704 5.068018 41 H 8.351473 5.207273 2.598254 4.782061 5.459494 42 H 5.756402 3.054145 5.819007 4.855610 2.135322 43 H 2.463369 6.781933 11.100759 6.140986 6.601936 44 H 8.007500 6.137623 6.789360 4.649471 3.139153 45 H 4.470275 8.687811 12.683243 7.024199 7.963150 46 H 4.914561 7.394225 10.126858 3.898733 5.971219 47 H 6.816546 10.834605 14.532549 8.470921 9.630963 48 H 7.136075 9.850729 12.384228 6.150950 8.084490 6 7 8 9 10 6 N 0.000000 7 N 5.135470 0.000000 8 N 6.985018 2.266529 0.000000 9 N 7.626966 10.676299 12.764686 0.000000 10 C 3.206541 2.991782 4.427515 10.332876 0.000000 11 C 2.491411 4.489511 5.875505 10.053179 1.567149 12 C 3.533527 2.436987 3.615968 10.333423 1.554540 13 C 4.658581 3.377652 4.199502 11.782478 1.537683 14 C 3.025239 5.419800 6.939351 10.106591 2.561394 15 C 1.296492 4.929805 6.483443 8.887420 2.545457 16 C 5.515505 4.195288 4.346277 12.888808 2.576172 17 C 5.485842 3.703495 4.550571 12.175082 2.555616 18 C 1.383779 5.999019 7.777124 6.881095 4.407074 19 C 6.851257 5.103412 4.824018 14.192785 3.870325 20 C 6.827150 4.695180 5.008484 13.537246 3.851170 21 C 6.048749 2.212005 1.324740 12.296525 3.538616 22 C 2.319674 6.448337 7.925381 7.797129 4.778842 23 C 7.394746 5.289863 5.117383 14.465345 4.339529 24 C 2.458336 6.706848 8.645480 5.408493 5.506235 25 C 6.450215 1.328199 1.359088 11.792741 4.091420 26 C 3.749966 7.893581 9.742703 4.842602 6.804979 27 C 2.833832 6.494367 8.613808 4.847694 5.548738 28 C 4.886023 8.744294 10.676907 3.517079 7.897610 29 C 4.220975 7.500830 9.654507 3.522118 6.840863 30 C 5.083081 8.575553 10.643567 2.596108 7.921412 31 C 6.481259 9.704464 11.789991 1.163623 9.239038 32 H 3.332138 4.979865 5.986717 10.958195 2.146808 33 H 2.934535 2.720039 4.221038 9.337428 2.161513 34 H 3.954633 3.315245 3.936467 10.966494 2.202072 35 H 2.784162 5.328346 7.108858 9.305341 2.824778 36 H 4.059101 5.524599 6.845586 11.059328 2.776339 37 H 3.267336 6.427616 7.900981 10.176066 3.511487 38 H 3.769121 2.001405 4.097297 9.623291 1.942135 39 H 5.253306 3.620260 4.890876 11.468561 2.716416 40 H 7.586073 5.912106 5.329384 15.034714 4.731557 41 H 7.572909 5.299928 5.633836 13.953408 4.724844 42 H 6.369836 3.239906 2.154306 12.897704 3.925213 43 H 3.361439 7.281032 8.655406 7.764789 5.792501 44 H 7.178144 2.106451 2.152443 11.993866 4.932416 45 H 4.111378 8.315942 10.008419 5.644065 7.108632 46 H 2.451140 5.744725 7.926795 5.668809 4.756880 47 H 5.853211 9.697966 11.565421 3.494506 8.882278 48 H 4.850618 7.629262 9.841695 3.503353 7.160995 11 12 13 14 15 11 C 0.000000 12 C 2.558430 0.000000 13 C 2.533606 2.539352 0.000000 14 C 1.537067 3.918967 3.098755 0.000000 15 C 1.507663 2.882468 3.869590 2.499689 0.000000 16 C 3.186126 3.084262 1.396484 3.894291 4.493231 17 C 3.561048 3.670164 1.399171 3.618665 4.910258 18 C 3.683237 4.371874 5.890814 4.305779 2.229313 19 C 4.462898 4.393483 2.455431 4.915503 5.832962 20 C 4.740006 4.829581 2.443541 4.690064 6.166227 21 C 4.840654 2.542003 3.454814 6.049105 5.406562 22 C 3.930132 4.489809 6.171985 4.805596 2.450200 23 C 5.083044 5.097106 2.801879 5.225778 6.531591 24 C 4.942431 5.482982 7.016545 5.346002 3.590948 25 C 5.627361 3.484295 4.087253 6.543673 6.172369 26 C 6.180438 6.634171 8.321200 6.623520 4.743806 27 C 5.210806 5.715670 7.011287 5.379943 4.122446 28 C 7.369308 7.754698 9.417397 7.694162 5.991402 29 C 6.574227 6.982551 8.278381 6.649293 5.510650 30 C 7.547145 7.914727 9.406907 7.713751 6.320720 31 C 8.923068 9.237049 10.704351 9.019461 7.734269 32 H 1.094463 2.837855 2.630308 2.163037 2.116442 33 H 2.844606 1.091415 3.465706 4.172190 2.604602 34 H 2.747107 1.088578 2.879823 4.235363 3.036342 35 H 2.164278 4.175529 3.563135 1.090288 2.745561 36 H 2.175807 4.260987 2.731177 1.092898 3.451819 37 H 2.170884 4.719100 4.040756 1.093210 2.738940 38 H 3.235696 2.422555 2.735709 3.780799 3.751762 39 H 3.736374 3.914324 2.130838 3.590908 4.930742 40 H 5.181181 5.066489 3.431086 5.709499 6.477159 41 H 5.619861 5.746919 3.430320 5.381981 7.025102 42 H 4.992979 2.878754 3.742004 6.285885 5.557017 43 H 4.967304 5.354048 7.168447 5.854061 3.511095 44 H 6.485102 4.468128 4.887284 7.267669 7.026763 45 H 6.372620 6.827385 8.600781 6.933013 4.876300 46 H 4.549159 5.107707 6.156036 4.615838 3.707571 47 H 8.312775 8.664878 10.406787 8.670470 6.891104 48 H 7.032603 7.408563 8.518658 6.973721 6.139190 16 17 18 19 20 16 C 0.000000 17 C 2.375774 0.000000 18 C 6.629682 6.803601 0.000000 19 C 1.386692 2.792020 7.994972 0.000000 20 C 2.759982 1.394299 8.144615 2.429938 0.000000 21 C 3.470847 4.184515 6.810378 4.200023 4.815220 22 C 6.640978 7.278156 1.374919 7.998460 8.548236 23 C 2.371102 2.393678 8.645118 1.390423 1.389298 24 C 7.894657 7.772591 1.472879 9.252830 9.149016 25 C 4.656328 4.224441 7.288418 5.279214 4.889904 26 C 9.117238 9.138628 2.516902 10.488716 10.510942 27 C 8.076668 7.534381 2.485698 9.386347 8.915607 28 C 10.305779 10.124974 3.788571 11.670057 11.510782 29 C 9.394539 8.698788 3.767584 10.686738 10.069397 30 C 10.438967 9.936624 4.285015 11.768914 11.319095 31 C 11.782450 11.151698 5.717479 13.097584 12.524133 32 H 2.762881 3.829020 4.329514 3.982499 4.796007 33 H 4.134537 4.491601 3.567169 5.465768 5.746117 34 H 2.929029 4.193467 4.640867 4.217181 5.192948 35 H 4.612102 3.838391 4.102842 5.641509 5.010137 36 H 3.452309 2.981913 5.367278 4.237979 3.846953 37 H 4.618382 4.616922 4.347192 5.583248 5.577859 38 H 4.009191 2.923816 4.889929 5.070004 4.240311 39 H 3.354283 1.083094 6.591595 3.875034 2.153819 40 H 2.155453 3.874542 8.648661 1.082572 3.415224 41 H 3.843462 2.169777 8.918507 3.402840 1.083635 42 H 3.359813 4.655179 7.061479 4.011286 5.163584 43 H 7.554225 8.312604 2.216115 8.900926 9.569442 44 H 5.543842 4.766314 8.019959 6.049436 5.325479 45 H 9.252736 9.540799 2.748624 10.625614 10.886252 46 H 7.305069 6.566719 2.669840 8.570836 7.937881 47 H 11.242960 11.159297 4.665446 12.615546 12.543435 48 H 9.725018 8.771531 4.635362 10.962560 10.109363 21 22 23 24 25 21 C 0.000000 22 C 6.825668 0.000000 23 C 4.800799 8.840167 0.000000 24 C 7.815736 2.546822 9.790290 0.000000 25 C 2.095134 7.661884 5.359968 7.991599 0.000000 26 C 8.893668 3.046861 11.100045 1.405750 9.139902 27 C 7.950263 3.780583 9.732529 1.406048 7.769878 28 C 9.932869 4.431198 12.197423 2.430474 9.964216 29 C 9.095292 4.966366 10.962995 2.429721 8.720197 30 C 10.031629 5.237774 12.143745 2.812392 9.779928 31 C 11.263314 6.646773 13.411517 4.244878 10.859350 32 H 4.842892 4.246895 4.833979 5.704941 5.982962 33 H 3.264204 3.774642 6.128716 4.563604 3.895240 34 H 2.664632 4.434687 5.177250 5.900827 4.150205 35 H 6.342499 4.894657 5.780262 4.891841 6.510881 36 H 6.041696 5.826180 4.377376 6.403277 6.506489 37 H 6.931486 4.717598 5.983645 5.395881 7.567666 38 H 3.718430 5.621872 5.131013 5.557343 3.198250 39 H 4.651060 7.258272 3.381239 7.390636 4.261873 40 H 4.670517 8.501123 2.164355 9.970752 5.991372 41 H 5.637462 9.425169 2.143307 9.827460 5.390562 42 H 1.080860 6.872685 4.865246 8.187354 3.155092 43 H 7.549543 1.079965 9.806524 2.950890 8.448915 44 H 3.139018 8.504402 5.926098 8.587232 1.080970 45 H 9.068402 2.755377 11.353991 2.165440 9.539433 46 H 7.314803 4.037051 8.820021 2.148159 7.028084 47 H 10.804524 5.095893 13.192499 3.414115 10.894210 48 H 9.404396 5.906081 11.106791 3.413300 8.799600 26 27 28 29 30 26 C 0.000000 27 C 2.418950 0.000000 28 C 1.387826 2.794399 0.000000 29 C 2.791897 1.388698 2.428495 0.000000 30 C 2.418915 2.420348 1.405731 1.404836 0.000000 31 C 3.728285 3.731110 2.459464 2.461323 1.432488 32 H 6.836606 6.143162 8.101915 7.523901 8.411162 33 H 5.670098 4.828838 6.753642 6.062325 6.930069 34 H 6.940043 6.351967 8.156053 7.660536 8.481959 35 H 6.226626 4.674696 7.162758 5.858128 7.012779 36 H 7.700695 6.356436 8.753480 7.592925 8.714577 37 H 6.553565 5.582023 7.648497 6.830805 7.777804 38 H 6.893980 5.177274 7.734277 6.246584 7.459957 39 H 8.785178 6.972965 9.663480 8.044748 9.341667 40 H 11.148282 10.212879 12.378643 11.540578 12.567068 41 H 11.213335 9.465168 12.140749 10.541058 11.842377 42 H 9.201078 8.484082 10.323751 9.688488 10.553164 43 H 2.939190 4.320518 4.275903 5.324563 5.314847 44 H 9.735575 8.217684 10.451235 9.049004 10.142462 45 H 1.085031 3.407932 2.134592 3.876788 3.395768 46 H 3.396466 1.083783 3.878089 2.152324 3.406916 47 H 2.150731 3.879038 1.084663 3.410235 2.158868 48 H 3.876632 2.150638 3.410273 1.084750 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.813019 0.000000 33 H 8.243964 3.331413 0.000000 34 H 9.845560 2.608926 1.780131 0.000000 35 H 8.254691 3.063748 4.239643 4.716709 0.000000 36 H 9.992198 2.508432 4.737154 4.557757 1.777002 37 H 9.087062 2.494462 4.893934 4.871953 1.776012 38 H 8.623314 4.046388 2.546758 3.479810 3.464994 39 H 10.488112 4.275517 4.528076 4.648581 3.492556 40 H 13.922372 4.521846 6.141668 4.686031 6.526758 41 H 12.984405 5.768390 6.602507 6.199588 5.561747 42 H 11.833601 4.761090 3.664583 2.565053 6.739185 43 H 6.653612 5.187412 4.601330 5.203120 5.955651 44 H 11.126533 6.921143 4.784174 5.202119 7.120679 45 H 4.592079 6.876364 5.897417 6.966300 6.694255 46 H 4.610770 5.563651 4.331562 5.850894 3.816141 47 H 2.677408 8.985583 7.651289 8.998774 8.182677 48 H 2.680332 8.045999 6.543180 8.189206 6.071696 36 37 38 39 40 36 H 0.000000 37 H 1.775485 0.000000 38 H 3.975848 4.817328 0.000000 39 H 3.081475 4.643203 2.458539 0.000000 40 H 5.064271 6.255570 6.041046 4.957513 0.000000 41 H 4.492384 6.264234 4.801698 2.510094 4.299997 42 H 6.267721 7.062413 4.533177 5.291223 4.247791 43 H 6.871312 5.693824 6.601619 8.313900 9.335646 44 H 7.191971 8.323868 3.724917 4.643753 6.791682 45 H 8.018360 6.767722 7.433520 9.298549 11.196746 46 H 5.517887 4.963818 4.259744 5.949440 9.449687 47 H 9.742503 8.563884 8.768365 10.723762 13.286624 48 H 7.830218 7.237716 6.324461 8.011638 11.874096 41 42 43 44 45 41 H 0.000000 42 H 6.073484 0.000000 43 H 10.465510 7.530302 0.000000 44 H 5.631678 4.170357 9.292968 0.000000 45 H 11.658820 9.254170 2.291346 10.215588 0.000000 46 H 8.442295 7.910441 4.783545 7.449917 4.299093 47 H 13.194312 11.150664 4.732769 11.388651 2.460147 48 H 10.477312 10.087538 6.343586 9.009862 4.961493 46 47 48 46 H 0.000000 47 H 4.962741 0.000000 48 H 2.486674 4.304417 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2823222 0.0625769 0.0598427 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.7568211483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.6980068175 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= 0.000028 0.000112 -0.000138 Rot= 1.000000 0.000055 0.000017 -0.000021 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. SCF Done: E(RB3LYP) = -1795.48333981 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020513 0.000001912 0.000001068 2 9 -0.000042160 -0.000002559 0.000047033 3 9 0.000003211 0.000000251 -0.000001491 4 8 -0.000033467 -0.000033499 0.000012765 5 7 -0.000052843 -0.000065389 -0.000012055 6 7 -0.000017564 -0.000035874 -0.000018991 7 7 -0.000004620 0.000035659 0.000044930 8 7 -0.000026804 0.000023398 0.000022227 9 7 -0.000025897 0.000003498 -0.000056366 10 6 0.000111389 -0.000021884 -0.000019740 11 6 0.000035808 -0.000037691 -0.000039248 12 6 -0.000009341 0.000117832 -0.000007744 13 6 -0.000064628 -0.000015321 0.000039696 14 6 0.000000923 -0.000030096 -0.000004712 15 6 0.000006836 -0.000004223 0.000005731 16 6 0.000018281 -0.000002775 -0.000080575 17 6 -0.000016675 -0.000007847 0.000011939 18 6 0.000011087 0.000016911 0.000021156 19 6 -0.000012380 0.000003473 -0.000015524 20 6 0.000033514 0.000012182 -0.000017860 21 6 0.000052437 0.000083568 0.000023554 22 6 0.000006505 -0.000002618 0.000014045 23 6 -0.000020159 -0.000004507 0.000019735 24 6 0.000005762 0.000007980 0.000011567 25 6 0.000017491 -0.000009620 -0.000043572 26 6 -0.000000862 -0.000010319 -0.000008586 27 6 -0.000012311 0.000016399 -0.000012015 28 6 0.000024223 0.000005836 -0.000001336 29 6 -0.000005630 -0.000006425 0.000009965 30 6 -0.000045242 0.000002084 -0.000058150 31 6 0.000064892 -0.000010954 0.000119315 32 1 0.000008986 0.000002420 -0.000008617 33 1 -0.000013758 0.000010472 0.000018678 34 1 0.000023301 -0.000008115 -0.000002860 35 1 -0.000000419 0.000003689 -0.000005091 36 1 -0.000000641 0.000011944 0.000007352 37 1 -0.000002998 0.000015047 0.000004053 38 1 0.000005236 -0.000029699 0.000017155 39 1 -0.000002229 0.000001935 -0.000011295 40 1 0.000004157 0.000000329 0.000006871 41 1 -0.000004857 -0.000002302 -0.000000817 42 1 -0.000002154 -0.000032380 -0.000022439 43 1 0.000018200 0.000007665 -0.000014760 44 1 -0.000008220 0.000002528 0.000005079 45 1 -0.000007379 -0.000009029 -0.000001178 46 1 -0.000000245 -0.000004263 0.000003649 47 1 0.000000657 0.000001255 -0.000003626 48 1 0.000001099 -0.000000880 0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119315 RMS 0.000028734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145173 RMS 0.000024955 Search for a local minimum. Step number 12 out of a maximum of 200 All quantities printed in internal units (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= -1.29D-06 DEPred=-1.45D-06 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 3.3879D-01 3.2538D-02 Trust test= 8.90D-01 RLast= 1.08D-02 DXMaxT set to 2.01D-01 ITU= 1 1 1 1 1 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00203 0.00244 0.00254 0.00368 0.00645 Eigenvalues --- 0.00801 0.01015 0.01225 0.01339 0.01437 Eigenvalues --- 0.01655 0.01734 0.01787 0.01893 0.02015 Eigenvalues --- 0.02019 0.02075 0.02086 0.02090 0.02120 Eigenvalues --- 0.02130 0.02137 0.02144 0.02160 0.02167 Eigenvalues --- 0.02176 0.02190 0.02197 0.02227 0.02238 Eigenvalues --- 0.02247 0.02348 0.02402 0.02448 0.02647 Eigenvalues --- 0.02699 0.03742 0.04139 0.04216 0.04799 Eigenvalues --- 0.05007 0.05526 0.05580 0.05631 0.05880 Eigenvalues --- 0.06397 0.07413 0.08080 0.09346 0.12709 Eigenvalues --- 0.15734 0.15923 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16014 0.16031 0.16090 0.16763 0.17199 Eigenvalues --- 0.18183 0.18200 0.19475 0.22009 0.22416 Eigenvalues --- 0.22958 0.23201 0.23490 0.23690 0.23952 Eigenvalues --- 0.24013 0.24501 0.24702 0.24890 0.24982 Eigenvalues --- 0.25000 0.25006 0.25070 0.25152 0.25732 Eigenvalues --- 0.26927 0.27442 0.28230 0.28453 0.29837 Eigenvalues --- 0.31789 0.32121 0.33327 0.34099 0.34432 Eigenvalues --- 0.34490 0.34597 0.34740 0.34880 0.35292 Eigenvalues --- 0.35386 0.35427 0.35440 0.35534 0.35559 Eigenvalues --- 0.35641 0.35797 0.35876 0.35880 0.36022 Eigenvalues --- 0.37568 0.40602 0.41105 0.41845 0.42196 Eigenvalues --- 0.43070 0.44469 0.44683 0.44761 0.45403 Eigenvalues --- 0.46108 0.46578 0.46603 0.46948 0.47191 Eigenvalues --- 0.47520 0.47640 0.48220 0.50093 0.51575 Eigenvalues --- 0.52184 0.52542 0.54403 0.55989 0.57273 Eigenvalues --- 0.60945 0.65110 1.25388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.26781664D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99771 0.36523 -0.19109 -0.13691 -0.08408 RFO-DIIS coefs: 0.55487 -0.19186 -0.13962 -0.00393 -0.17032 Iteration 1 RMS(Cart)= 0.00191529 RMS(Int)= 0.00001661 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00001653 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34283 0.00001 0.00005 -0.00002 0.00003 3.34286 R2 3.26576 0.00002 0.00001 0.00005 0.00006 3.26582 R3 2.57799 0.00003 -0.00001 0.00003 0.00002 2.57801 R4 2.54239 -0.00000 0.00001 -0.00000 0.00000 2.54239 R5 2.66924 -0.00006 0.00010 -0.00013 -0.00003 2.66921 R6 1.84647 -0.00003 -0.00003 -0.00005 -0.00008 1.84639 R7 2.57402 0.00000 0.00006 -0.00007 0.00001 2.57403 R8 2.74482 0.00004 0.00011 -0.00018 -0.00006 2.74476 R9 2.55033 0.00000 0.00006 -0.00007 0.00001 2.55034 R10 2.45001 -0.00001 0.00001 -0.00003 -0.00001 2.45000 R11 2.61496 0.00002 -0.00002 0.00000 -0.00002 2.61494 R12 2.50993 0.00000 -0.00003 0.00002 -0.00002 2.50992 R13 2.50340 0.00001 -0.00005 0.00004 -0.00001 2.50338 R14 2.56830 0.00002 0.00008 0.00002 0.00008 2.56838 R15 2.19893 0.00000 -0.00000 0.00000 -0.00000 2.19893 R16 2.96148 0.00005 0.00023 -0.00021 0.00002 2.96150 R17 2.93766 0.00012 0.00017 -0.00024 -0.00007 2.93759 R18 2.90580 0.00010 0.00026 -0.00019 0.00008 2.90587 R19 2.90464 -0.00000 0.00016 -0.00011 0.00005 2.90469 R20 2.84907 0.00001 0.00006 -0.00011 -0.00006 2.84901 R21 2.06824 -0.00001 -0.00010 0.00008 -0.00002 2.06821 R22 2.06248 -0.00001 -0.00004 0.00002 -0.00002 2.06245 R23 2.05711 -0.00001 -0.00002 0.00001 -0.00001 2.05710 R24 2.63897 0.00002 0.00017 -0.00017 -0.00000 2.63897 R25 2.64405 0.00002 0.00007 -0.00005 0.00003 2.64408 R26 2.06035 0.00001 -0.00001 0.00003 0.00002 2.06036 R27 2.06528 -0.00000 0.00001 -0.00001 -0.00000 2.06528 R28 2.06587 -0.00001 0.00002 -0.00004 -0.00002 2.06585 R29 2.62047 0.00001 -0.00001 0.00001 0.00000 2.62047 R30 2.63484 -0.00002 0.00001 -0.00002 -0.00001 2.63483 R31 2.04675 0.00001 -0.00007 0.00005 -0.00002 2.04674 R32 2.59822 -0.00001 -0.00000 0.00001 0.00000 2.59822 R33 2.78334 -0.00000 -0.00004 0.00001 -0.00003 2.78330 R34 2.62752 -0.00002 -0.00004 0.00003 -0.00001 2.62751 R35 2.04576 0.00000 -0.00001 0.00000 -0.00001 2.04576 R36 2.62539 0.00000 -0.00007 0.00006 -0.00001 2.62539 R37 2.04777 0.00000 -0.00001 0.00001 -0.00000 2.04777 R38 2.04253 -0.00000 -0.00002 0.00001 -0.00001 2.04252 R39 2.04084 -0.00000 0.00001 -0.00001 0.00000 2.04084 R40 2.65648 -0.00000 -0.00000 -0.00001 -0.00001 2.65647 R41 2.65705 0.00001 -0.00002 0.00002 0.00000 2.65705 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.62261 0.00001 0.00001 0.00001 0.00002 2.62263 R44 2.05041 0.00000 -0.00000 0.00000 0.00000 2.05041 R45 2.62426 0.00000 0.00001 0.00000 0.00001 2.62426 R46 2.04805 -0.00000 0.00002 -0.00001 0.00001 2.04806 R47 2.65645 -0.00001 0.00000 -0.00001 -0.00001 2.65644 R48 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R49 2.65475 0.00001 0.00001 0.00000 0.00001 2.65477 R50 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R51 2.70701 0.00001 -0.00001 0.00001 -0.00000 2.70701 A1 1.55243 0.00000 0.00007 -0.00008 -0.00001 1.55243 A2 1.87316 -0.00002 0.00017 -0.00023 -0.00006 1.87310 A3 2.09303 0.00003 0.00022 -0.00012 -0.00007 2.09296 A4 1.90796 -0.00003 0.00006 0.00001 -0.00002 1.90795 A5 2.27247 0.00000 0.00010 0.00016 0.00009 2.27256 A6 1.96379 0.00000 0.00005 -0.00006 -0.00001 1.96379 A7 1.78809 0.00003 -0.00007 0.00003 0.00001 1.78809 A8 1.79128 -0.00002 -0.00000 -0.00002 -0.00004 1.79125 A9 1.87359 -0.00003 -0.00019 0.00027 0.00009 1.87367 A10 1.89757 0.00001 0.00006 0.00004 0.00010 1.89766 A11 1.93474 -0.00001 -0.00003 -0.00019 -0.00022 1.93452 A12 1.92129 0.00004 -0.00006 0.00011 0.00005 1.92135 A13 1.90892 0.00000 -0.00002 0.00014 0.00011 1.90903 A14 1.92702 -0.00000 0.00023 -0.00035 -0.00012 1.92690 A15 1.94081 -0.00001 0.00015 -0.00009 0.00006 1.94087 A16 1.95024 0.00002 0.00029 -0.00029 -0.00001 1.95023 A17 1.85291 -0.00000 0.00000 -0.00004 -0.00004 1.85288 A18 1.92622 -0.00001 -0.00007 0.00008 0.00000 1.92622 A19 1.90962 0.00000 -0.00024 0.00019 -0.00005 1.90957 A20 1.88133 -0.00000 -0.00013 0.00017 0.00004 1.88137 A21 1.93307 0.00015 0.00055 -0.00056 -0.00001 1.93306 A22 1.89923 -0.00005 -0.00040 0.00034 -0.00006 1.89917 A23 1.88198 -0.00004 0.00001 0.00013 0.00014 1.88212 A24 1.88985 -0.00002 0.00014 0.00008 0.00023 1.89007 A25 1.94830 -0.00005 -0.00015 -0.00005 -0.00020 1.94810 A26 1.91091 0.00001 -0.00016 0.00007 -0.00009 1.91081 A27 2.14203 0.00014 0.00033 -0.00012 0.00021 2.14224 A28 2.10991 -0.00010 -0.00015 -0.00000 -0.00015 2.10975 A29 2.03125 -0.00004 -0.00018 0.00013 -0.00005 2.03119 A30 1.91556 0.00000 -0.00011 0.00004 -0.00007 1.91549 A31 1.92876 -0.00002 0.00012 -0.00016 -0.00004 1.92872 A32 1.92165 -0.00001 0.00008 -0.00008 -0.00000 1.92164 A33 1.90183 0.00000 0.00001 0.00002 0.00002 1.90186 A34 1.89987 0.00000 -0.00003 0.00007 0.00004 1.89992 A35 1.89571 0.00001 -0.00007 0.00011 0.00005 1.89576 A36 1.98247 0.00000 -0.00009 0.00010 0.00001 1.98248 A37 2.11552 0.00002 -0.00007 0.00005 -0.00002 2.11549 A38 2.18507 -0.00002 0.00019 -0.00017 0.00001 2.18508 A39 2.07887 0.00007 0.00022 -0.00009 0.00013 2.07900 A40 2.04310 -0.00007 -0.00026 0.00014 -0.00012 2.04298 A41 2.16119 0.00000 0.00004 -0.00005 -0.00001 2.16119 A42 2.12977 0.00003 0.00011 -0.00005 0.00006 2.12983 A43 2.05456 -0.00001 -0.00005 0.00002 -0.00003 2.05453 A44 2.09884 -0.00003 -0.00006 0.00003 -0.00003 2.09881 A45 1.99773 0.00000 0.00005 -0.00002 0.00004 1.99776 A46 2.07217 0.00001 0.00001 -0.00000 0.00001 2.07218 A47 2.21319 -0.00001 -0.00006 0.00001 -0.00005 2.21314 A48 2.04648 0.00002 0.00006 -0.00001 0.00005 2.04653 A49 2.11370 -0.00002 0.00001 -0.00006 -0.00004 2.11365 A50 2.12300 -0.00000 -0.00007 0.00006 -0.00001 2.12300 A51 2.07023 -0.00000 0.00001 -0.00002 -0.00001 2.07022 A52 2.12473 0.00001 -0.00001 0.00003 0.00002 2.12475 A53 2.08822 -0.00000 -0.00000 -0.00001 -0.00001 2.08821 A54 1.93003 0.00003 -0.00002 0.00002 0.00003 1.93006 A55 2.13903 -0.00004 0.00008 -0.00014 -0.00008 2.13895 A56 2.21413 0.00001 -0.00005 0.00012 0.00005 2.21417 A57 1.92833 -0.00001 -0.00007 0.00004 -0.00003 1.92830 A58 2.10960 0.00003 0.00005 0.00009 0.00014 2.10974 A59 2.24522 -0.00002 0.00002 -0.00013 -0.00011 2.24511 A60 2.06979 0.00001 0.00000 0.00001 0.00002 2.06980 A61 2.08596 0.00000 0.00003 -0.00001 0.00002 2.08598 A62 2.12743 -0.00001 -0.00003 -0.00000 -0.00003 2.12740 A63 2.12785 -0.00001 -0.00002 -0.00002 -0.00004 2.12781 A64 2.08367 0.00000 -0.00003 0.00001 -0.00002 2.08365 A65 2.07166 0.00001 0.00005 0.00000 0.00005 2.07171 A66 2.00717 -0.00001 0.00005 -0.00004 0.00001 2.00718 A67 2.12228 0.00001 -0.00005 0.00007 0.00002 2.12230 A68 2.15371 -0.00001 0.00000 -0.00004 -0.00003 2.15368 A69 2.11047 0.00000 -0.00003 0.00001 -0.00002 2.11045 A70 2.09834 -0.00001 -0.00004 -0.00003 -0.00007 2.09828 A71 2.07430 0.00001 0.00007 0.00002 0.00009 2.07439 A72 2.10791 -0.00001 -0.00003 -0.00001 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-0.00001 0.00002 0.00001 -0.00430 D25 3.13070 0.00000 -0.00004 -0.00007 -0.00011 3.13058 D26 0.01806 -0.00000 0.00012 0.00009 0.00020 0.01826 D27 -3.12575 0.00001 -0.00004 0.00042 0.00036 -3.12538 D28 -0.00841 -0.00001 -0.00007 -0.00007 -0.00013 -0.00854 D29 3.13991 0.00000 -0.00004 0.00003 -0.00001 3.13990 D30 -0.89577 0.00001 -0.00053 0.00035 -0.00018 -0.89595 D31 1.26520 0.00001 -0.00033 0.00018 -0.00015 1.26506 D32 -2.97134 0.00002 -0.00033 0.00020 -0.00013 -2.97147 D33 -2.95842 -0.00000 -0.00046 0.00009 -0.00038 -2.95880 D34 -0.79745 -0.00000 -0.00026 -0.00009 -0.00034 -0.79779 D35 1.24919 0.00000 -0.00026 -0.00007 -0.00033 1.24887 D36 1.20459 -0.00003 -0.00069 0.00036 -0.00033 1.20426 D37 -2.91762 -0.00003 -0.00049 0.00019 -0.00030 -2.91792 D38 -0.87098 -0.00002 -0.00049 0.00021 -0.00028 -0.87126 D39 1.24305 0.00001 0.00028 -0.00031 -0.00002 1.24303 D40 -0.83809 -0.00001 0.00036 -0.00044 -0.00009 -0.83818 D41 -2.94282 0.00002 0.00056 -0.00055 0.00001 -2.94281 D42 -2.99232 -0.00001 0.00007 0.00011 0.00017 -2.99214 D43 1.20972 -0.00002 0.00015 -0.00003 0.00011 1.20983 D44 -0.89500 0.00001 0.00035 -0.00014 0.00020 -0.89480 D45 -0.88298 0.00002 0.00014 0.00012 0.00026 -0.88271 D46 -2.96412 0.00000 0.00022 -0.00002 0.00020 -2.96392 D47 1.21434 0.00004 0.00041 -0.00012 0.00029 1.21463 D48 -3.04119 -0.00001 -0.00025 0.00056 0.00031 -3.04089 D49 0.10218 -0.00001 -0.00010 0.00030 0.00020 0.10238 D50 1.17944 0.00004 0.00001 0.00025 0.00026 1.17970 D51 -1.96037 0.00004 0.00016 -0.00001 0.00015 -1.96022 D52 -0.93726 -0.00001 -0.00005 0.00025 0.00020 -0.93706 D53 2.20611 -0.00001 0.00010 -0.00001 0.00009 2.20620 D54 1.11475 0.00001 0.00023 -0.00035 -0.00012 1.11463 D55 -0.98318 0.00001 0.00022 -0.00029 -0.00008 -0.98325 D56 -3.07741 0.00001 0.00017 -0.00028 -0.00011 -3.07752 D57 -1.05983 -0.00001 -0.00018 0.00003 -0.00014 -1.05997 D58 3.12543 -0.00001 -0.00019 0.00009 -0.00010 3.12533 D59 1.03120 -0.00001 -0.00023 0.00010 -0.00014 1.03106 D60 -3.12718 -0.00000 0.00018 -0.00034 -0.00016 -3.12734 D61 1.05808 0.00000 0.00016 -0.00028 -0.00012 1.05796 D62 -1.03615 0.00000 0.00012 -0.00027 -0.00015 -1.03630 D63 1.88205 0.00001 0.00114 -0.00061 0.00053 1.88258 D64 -1.24096 0.00000 0.00012 0.00031 0.00042 -1.24053 D65 -2.23197 0.00000 0.00147 -0.00087 0.00060 -2.23137 D66 0.92821 -0.00000 0.00045 0.00004 0.00049 0.92870 D67 -0.14740 -0.00000 0.00106 -0.00050 0.00056 -0.14684 D68 3.01278 -0.00001 0.00003 0.00042 0.00045 3.01324 D69 0.00215 0.00001 0.00031 -0.00029 0.00002 0.00217 D70 3.13784 -0.00000 0.00002 -0.00005 -0.00003 3.13781 D71 -3.14115 0.00001 0.00017 -0.00004 0.00012 -3.14103 D72 -0.00546 -0.00000 -0.00012 0.00020 0.00007 -0.00538 D73 -3.13980 -0.00000 0.00001 0.00002 0.00003 -3.13977 D74 0.00761 -0.00000 0.00004 -0.00003 0.00001 0.00762 D75 0.00346 0.00000 0.00015 -0.00023 -0.00007 0.00339 D76 -3.13231 0.00000 0.00018 -0.00027 -0.00009 -3.13240 D77 3.13915 -0.00001 -0.00025 0.00019 -0.00006 3.13909 D78 -0.00030 -0.00001 -0.00019 0.00014 -0.00005 -0.00034 D79 0.00334 0.00000 0.00003 -0.00005 -0.00001 0.00333 D80 -3.13610 0.00000 0.00009 -0.00009 0.00000 -3.13610 D81 0.00042 0.00000 -0.00009 0.00011 0.00002 0.00043 D82 3.14095 0.00000 -0.00007 0.00007 0.00000 3.14095 D83 3.13604 0.00000 -0.00012 0.00016 0.00004 3.13608 D84 -0.00661 0.00000 -0.00010 0.00012 0.00002 -0.00659 D85 0.00438 -0.00001 -0.00031 0.00048 0.00017 0.00455 D86 -3.12889 -0.00000 0.00022 0.00025 0.00047 -3.12842 D87 3.13127 -0.00000 -0.00009 0.00005 -0.00004 3.13123 D88 -0.00200 0.00000 0.00043 -0.00018 0.00026 -0.00174 D89 -2.99500 0.00002 0.00251 0.00036 0.00287 -2.99213 D90 0.15020 0.00002 0.00251 0.00033 0.00284 0.15304 D91 0.16186 0.00002 0.00229 0.00080 0.00309 0.16495 D92 -2.97613 0.00001 0.00229 0.00077 0.00306 -2.97307 D93 3.14130 -0.00000 -0.00006 0.00006 -0.00000 3.14130 D94 0.00094 -0.00000 0.00003 -0.00008 -0.00005 0.00089 D95 -0.00245 -0.00000 -0.00012 0.00010 -0.00002 -0.00247 D96 3.14037 -0.00000 -0.00003 -0.00004 -0.00007 3.14031 D97 3.14010 0.00000 0.00009 -0.00009 0.00000 3.14010 D98 -0.00273 0.00000 -0.00000 0.00005 0.00005 -0.00268 D99 -0.00045 -0.00000 0.00007 -0.00005 0.00002 -0.00044 D100 3.13990 -0.00000 -0.00003 0.00009 0.00006 3.13996 D101 -3.13070 0.00000 0.00013 0.00004 0.00017 -3.13053 D102 0.02313 0.00000 0.00038 0.00003 0.00041 0.02354 D103 0.00732 0.00000 0.00014 0.00006 0.00020 0.00752 D104 -3.12204 0.00000 0.00038 0.00005 0.00044 -3.12160 D105 3.13180 0.00000 -0.00011 -0.00003 -0.00014 3.13166 D106 -0.00666 -0.00000 -0.00015 -0.00004 -0.00019 -0.00685 D107 -0.00630 -0.00000 -0.00011 -0.00006 -0.00017 -0.00647 D108 3.13843 -0.00000 -0.00015 -0.00007 -0.00022 3.13820 D109 -0.00335 -0.00000 -0.00006 -0.00003 -0.00009 -0.00344 D110 -3.13939 -0.00000 0.00006 -0.00003 0.00002 -3.13936 D111 3.12617 -0.00000 -0.00030 -0.00002 -0.00033 3.12584 D112 -0.00987 -0.00000 -0.00019 -0.00002 -0.00021 -0.01008 D113 0.00135 0.00000 0.00001 0.00002 0.00003 0.00138 D114 -3.13872 0.00000 0.00003 0.00001 0.00004 -3.13868 D115 3.13975 0.00000 0.00005 0.00003 0.00008 3.13983 D116 -0.00032 0.00000 0.00007 0.00002 0.00009 -0.00023 D117 -0.00173 -0.00000 -0.00004 -0.00001 -0.00006 -0.00178 D118 -3.14093 0.00000 0.00000 0.00001 0.00002 -3.14091 D119 3.13435 -0.00000 -0.00016 -0.00001 -0.00017 3.13418 D120 -0.00485 -0.00000 -0.00012 0.00002 -0.00010 -0.00495 D121 0.00272 0.00000 0.00006 0.00002 0.00008 0.00281 D122 -3.14127 0.00000 0.00002 -0.00001 0.00001 -3.14126 D123 -3.14039 0.00000 0.00005 0.00003 0.00008 -3.14031 D124 -0.00119 0.00000 0.00001 -0.00000 0.00001 -0.00119 Item Value Threshold Converged? Maximum Force 0.000145 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.011756 0.000006 NO RMS Displacement 0.001915 0.000004 NO Predicted change in Energy=-5.254581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726591 -1.701812 2.609385 2 9 0 -3.548041 -0.947068 1.779363 3 9 0 -7.015434 -0.935717 -1.390948 4 8 0 -0.806837 0.243423 -1.276801 5 7 0 -2.091554 2.005099 0.741785 6 7 0 1.551911 -1.086249 0.246019 7 7 0 -1.819629 2.737133 -0.374256 8 7 0 -3.647377 3.557433 0.685809 9 7 0 8.630354 0.999595 -1.680076 10 6 0 -1.512775 -0.230552 -0.148920 11 6 0 -0.883950 -1.609284 0.250653 12 6 0 -1.342910 0.789973 1.011323 13 6 0 -3.002231 -0.425230 -0.477879 14 6 0 -0.803031 -2.554748 -0.958565 15 6 0 0.476878 -1.441680 0.877559 16 6 0 -3.949714 -0.772896 0.487298 17 6 0 -3.476744 -0.260415 -1.783785 18 6 0 2.650103 -0.988989 1.082276 19 6 0 -5.298194 -0.949842 0.216715 20 6 0 -4.822203 -0.428855 -2.108462 21 6 0 -3.191662 2.502509 1.344881 22 6 0 2.390139 -1.282952 2.400006 23 6 0 -5.712731 -0.770355 -1.098276 24 6 0 3.942695 -0.577680 0.508385 25 6 0 -2.780271 3.654159 -0.356304 26 6 0 5.134929 -0.626302 1.251572 27 6 0 3.992991 -0.117915 -0.819420 28 6 0 6.339694 -0.221317 0.694246 29 6 0 5.194218 0.288182 -1.385662 30 6 0 6.379176 0.241621 -0.632478 31 6 0 7.621099 0.659635 -1.211195 32 1 0 -1.549132 -2.040208 1.005414 33 1 0 -0.283904 1.040276 1.095096 34 1 0 -1.695914 0.383806 1.957582 35 1 0 -0.130095 -2.137490 -1.708098 36 1 0 -1.791290 -2.690944 -1.404903 37 1 0 -0.423099 -3.531356 -0.647153 38 1 0 -0.982403 1.201935 -1.348183 39 1 0 -2.758718 0.000812 -2.551427 40 1 0 -5.995872 -1.214799 1.000934 41 1 0 -5.184704 -0.299450 -3.121433 42 1 0 -3.608841 2.069052 2.242837 43 1 0 3.068277 -1.269249 3.240405 44 1 0 -2.848751 4.417694 -1.118420 45 1 0 5.127649 -0.994402 2.272231 46 1 0 3.074222 -0.083514 -1.393249 47 1 0 7.254885 -0.264379 1.274820 48 1 0 5.223798 0.644124 -2.409923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.419395 0.000000 3 F 8.748058 4.698279 0.000000 4 O 4.608447 4.274530 6.320607 0.000000 5 N 5.017077 3.451553 6.118950 2.971311 0.000000 6 N 2.577900 5.327291 8.723631 3.106558 4.803858 7 N 5.923646 4.604218 6.443592 2.838824 1.362118 8 N 7.105730 4.636407 5.987080 4.785725 2.198513 9 N 9.389704 12.809001 15.767679 9.476022 11.037923 10 C 3.845466 2.893782 5.684993 1.412487 2.475172 11 C 2.857625 3.142111 6.383075 2.402414 3.842302 12 C 3.611873 2.910292 6.397378 2.412799 1.452464 13 C 5.006493 2.380203 4.147300 2.430047 2.867649 14 C 3.974608 4.197137 6.434452 2.816213 5.034252 15 C 1.768967 4.154259 7.844544 3.021385 4.300647 16 C 5.218617 1.364225 3.599022 3.744680 3.351833 17 C 6.248647 3.629408 3.623905 2.763926 3.664671 18 C 2.557358 6.237361 9.977088 4.362857 5.618168 19 C 6.525976 2.346255 2.352381 4.881266 4.392029 20 C 7.393755 4.123981 2.362625 4.155332 4.637293 21 C 5.884555 3.495048 5.824722 4.202865 1.349584 22 C 1.728200 5.979966 10.146759 5.105820 5.800564 23 C 7.488606 3.605262 1.345376 5.012725 4.919542 24 C 4.002649 7.606770 11.127275 5.139957 6.567905 25 C 7.055481 5.130482 6.330408 4.046588 2.097506 26 C 4.736436 8.704908 12.438247 6.515649 7.707543 27 C 4.993476 8.019248 11.053546 4.835092 6.630704 28 C 6.112818 9.973540 13.535799 7.427915 8.720386 29 C 6.315075 9.379249 12.270842 6.002209 7.781793 30 C 6.799877 10.284921 13.467628 7.214842 8.760806 31 C 8.228457 11.673672 14.724319 8.438463 9.998002 32 H 2.804665 2.406156 6.069837 3.312775 4.090016 33 H 3.291385 3.882312 7.443014 2.556233 2.079257 34 H 3.262388 2.287655 6.422701 3.357290 2.064772 35 H 4.423165 5.026116 6.996623 2.512518 5.197143 36 H 4.840725 4.033216 5.511143 3.097753 5.172162 37 H 3.908204 4.725652 7.123866 3.846124 5.946867 38 H 5.197572 4.580640 6.400691 0.977069 2.498651 39 H 6.456027 4.503027 4.510369 2.343794 3.912484 40 H 6.929344 2.582540 2.615051 5.851545 5.067407 41 H 8.351784 5.207291 2.598266 4.781537 5.459211 42 H 5.757581 3.052129 5.817036 4.855100 2.135277 43 H 2.463492 6.783370 11.101438 6.140834 6.602145 44 H 8.007992 6.137330 6.789295 4.649627 3.139159 45 H 4.470281 8.689808 12.683722 7.024669 7.965938 46 H 4.914401 7.393616 10.125583 3.896546 5.967070 47 H 6.816590 10.836227 14.532688 8.471127 9.632786 48 H 7.135947 9.850237 12.382771 6.149235 8.080835 6 7 8 9 10 6 N 0.000000 7 N 5.135199 0.000000 8 N 6.984969 2.266560 0.000000 9 N 7.626594 10.673628 12.762548 0.000000 10 C 3.206321 2.992004 4.427429 10.331542 0.000000 11 C 2.491387 4.489694 5.875446 10.052659 1.567158 12 C 3.533537 2.436908 3.615988 10.332161 1.554505 13 C 4.658453 3.377842 4.199046 11.781020 1.537723 14 C 3.025436 5.420230 6.939239 10.106566 2.561474 15 C 1.296484 4.929854 6.483625 8.887096 2.545430 16 C 5.515822 4.195216 4.345408 12.887876 2.576350 17 C 5.485388 3.703794 4.550162 12.172929 2.555553 18 C 1.383767 5.998665 7.777236 6.881021 4.406884 19 C 6.851526 5.103277 4.822942 14.191637 3.870460 20 C 6.826791 4.695359 5.007859 13.534965 3.851161 21 C 6.048815 2.212002 1.324733 12.295087 3.538322 22 C 2.319694 6.448237 7.925870 7.797267 4.778840 23 C 7.394724 5.289888 5.116483 14.463585 4.339619 24 C 2.458317 6.706073 8.645220 5.408447 5.505879 25 C 6.449966 1.328191 1.359128 11.789887 4.091520 26 C 3.749761 7.894422 9.744365 4.843149 6.805143 27 C 2.834026 6.491227 8.610989 4.847132 5.547587 28 C 4.885886 8.744637 10.678044 3.517834 7.897613 29 C 4.221119 7.497623 9.651570 3.521337 6.839764 30 C 5.083058 8.574070 10.642569 2.596110 7.920838 31 C 6.481252 9.702774 11.788742 1.163622 9.238427 32 H 3.332144 4.979924 5.986516 10.957836 2.146780 33 H 2.934835 2.719700 4.220965 9.336339 2.161643 34 H 3.954601 3.315256 3.936690 10.965562 2.201891 35 H 2.784390 5.328753 7.108742 9.305244 2.824757 36 H 4.059260 5.525129 6.845317 11.059225 2.776436 37 H 3.267563 6.427964 7.900867 10.176515 3.511544 38 H 3.768291 2.001578 4.097265 9.620613 1.942047 39 H 5.252517 3.620693 4.890702 11.465940 2.716237 40 H 7.586531 5.911846 5.328127 15.033890 4.731708 41 H 7.572369 5.300146 5.633295 13.950658 4.724790 42 H 6.369974 3.239874 2.154321 12.896932 3.924560 43 H 3.361429 7.280694 8.655798 7.765017 5.792448 44 H 7.177806 2.106456 2.152462 11.990358 4.932641 45 H 4.110945 8.318228 10.011844 5.644970 7.109196 46 H 2.451552 5.739702 7.922050 5.667980 4.755052 47 H 5.853017 9.699243 11.567735 3.495848 8.882569 48 H 4.850873 7.624598 9.837107 3.501951 7.159512 11 12 13 14 15 11 C 0.000000 12 C 2.558456 0.000000 13 C 2.533744 2.539248 0.000000 14 C 1.537094 3.919066 3.098772 0.000000 15 C 1.507633 2.882672 3.869701 2.499688 0.000000 16 C 3.186606 3.084248 1.396482 3.894500 4.493807 17 C 3.561035 3.670039 1.399185 3.618521 4.910119 18 C 3.683191 4.371944 5.890738 4.305900 2.229292 19 C 4.463358 4.393475 2.455428 4.915638 5.833531 20 C 4.740113 4.829500 2.443586 4.689929 6.166231 21 C 4.840424 2.542032 3.453981 6.048741 5.406774 22 C 3.930124 4.490113 6.172160 4.805601 2.450226 23 C 5.083359 5.097093 2.801930 5.225776 6.531911 24 C 4.942382 5.482794 7.016263 5.346275 3.590915 25 C 5.627457 3.484247 4.087231 6.543907 6.172440 26 C 6.180211 6.635206 8.321347 6.622913 4.743645 27 C 5.210931 5.713818 7.010294 5.381389 4.122517 28 C 7.369143 7.755363 9.417378 7.693842 5.991285 29 C 6.574347 6.980786 8.277367 6.650689 5.510707 30 C 7.547104 7.914126 9.406348 7.714280 6.320667 31 C 8.923052 9.236343 10.703730 9.020092 7.734230 32 H 1.094452 2.837690 2.630553 2.163014 2.116435 33 H 2.844874 1.091404 3.465726 4.172674 2.605037 34 H 2.746871 1.088572 2.879665 4.235121 3.036424 35 H 2.164256 4.175668 3.562926 1.090297 2.745577 36 H 2.175804 4.260983 2.731156 1.092897 3.451795 37 H 2.170898 4.719160 4.040866 1.093201 2.738878 38 H 3.235572 2.422178 2.735836 3.781091 3.751284 39 H 3.736150 3.914138 2.130824 3.590656 4.930296 40 H 5.181726 5.066486 3.431063 5.709702 6.477901 41 H 5.619886 5.746816 3.430363 5.381768 7.024966 42 H 4.992393 2.878735 3.740550 6.284988 5.557187 43 H 4.967328 5.354230 7.168617 5.854134 3.511142 44 H 6.485312 4.468078 4.887510 7.268113 7.026806 45 H 6.372141 6.829496 8.601280 6.931500 4.875944 46 H 4.549453 5.104508 6.154507 4.618337 3.707746 47 H 8.312540 8.666208 10.407028 8.669706 6.890952 48 H 7.032859 7.405933 8.517269 6.975808 6.139329 16 17 18 19 20 16 C 0.000000 17 C 2.375744 0.000000 18 C 6.630105 6.803189 0.000000 19 C 1.386695 2.791951 7.995384 0.000000 20 C 2.759995 1.394291 8.144319 2.429906 0.000000 21 C 3.469635 4.183726 6.810708 4.198685 4.814263 22 C 6.641713 7.278050 1.374921 7.999262 8.548313 23 C 2.371135 2.393659 8.645207 1.390416 1.389294 24 C 7.894851 7.771922 1.472861 9.252978 9.148414 25 C 4.655973 4.224531 7.288162 5.278741 4.889841 26 C 9.117914 9.138281 2.516856 10.489312 10.510628 27 C 8.076081 7.533077 2.485672 9.385723 8.914369 28 C 10.306260 10.124456 3.788531 11.670442 11.510265 29 C 9.393900 8.697416 3.767546 10.686020 10.068033 30 C 10.438828 9.935628 4.284947 11.768674 11.318082 31 C 11.782222 11.150627 5.717409 13.097232 12.523006 32 H 2.763570 3.829228 4.329497 3.983267 4.796424 33 H 4.134631 4.491545 3.567419 5.465823 5.746067 34 H 2.929046 4.193352 4.640968 4.217304 5.192958 35 H 4.612090 3.837863 4.103017 5.641335 5.009551 36 H 3.452264 2.981909 5.367373 4.237860 3.846879 37 H 4.618777 4.616897 4.347313 5.583640 5.577908 38 H 4.009225 2.924030 4.889006 5.070020 4.240468 39 H 3.354243 1.083086 6.590816 3.874957 2.153788 40 H 2.155426 3.874470 8.649307 1.082569 3.415193 41 H 3.843474 2.169782 8.918006 3.402811 1.083634 42 H 3.357794 4.653767 7.062075 4.009090 5.161936 43 H 7.555009 8.312493 2.216063 8.901829 9.569552 44 H 5.543706 4.766737 8.019518 6.049198 5.325761 45 H 9.253841 9.540733 2.748500 10.626633 10.886224 46 H 7.303930 6.564981 2.669828 8.569706 7.936267 47 H 11.243745 11.158984 4.665420 12.616229 12.543113 48 H 9.723948 8.769816 4.635345 10.961399 10.107636 21 22 23 24 25 21 C 0.000000 22 C 6.826383 0.000000 23 C 4.799629 8.840658 0.000000 24 C 7.815774 2.546776 9.790083 0.000000 25 C 2.095130 7.661948 5.359680 7.990895 0.000000 26 C 8.895521 3.046960 11.100192 1.405744 9.141007 27 C 7.947959 3.780364 9.731623 1.406051 7.766601 28 C 9.934249 4.431215 12.197357 2.430462 9.964775 29 C 9.092969 4.966146 10.961963 2.429700 8.716757 30 C 10.031077 5.237623 12.143117 2.812341 9.778403 31 C 11.262571 6.646605 13.410766 4.244828 10.857556 32 H 4.842460 4.246902 4.834625 5.704926 5.982959 33 H 3.264287 3.775008 6.128737 4.563567 3.894970 34 H 2.664876 4.435048 5.177371 5.900723 4.150314 35 H 6.342197 4.894726 5.779858 4.892180 6.511066 36 H 6.041052 5.826159 4.377257 6.403526 6.506764 37 H 6.931137 4.717500 5.983882 5.396260 7.567858 38 H 3.718186 5.621177 5.131119 5.556119 3.198368 39 H 4.650499 7.257787 3.381204 7.389590 4.262157 40 H 4.669076 8.502190 2.164342 9.971140 5.990738 41 H 5.636590 9.425063 2.143299 9.826617 5.390572 42 H 1.080855 6.873747 4.863293 8.187747 3.155095 43 H 7.550232 1.079967 9.807097 2.950730 8.448774 44 H 3.139008 8.504272 5.926098 8.586267 1.080969 45 H 9.071896 2.755640 11.354486 2.165393 9.542196 46 H 7.310689 4.036756 8.818691 2.148174 7.022859 47 H 10.806984 5.096007 13.192674 3.414115 10.895864 48 H 9.400644 5.905816 11.105352 3.413291 8.794474 26 27 28 29 30 26 C 0.000000 27 C 2.418985 0.000000 28 C 1.387834 2.794439 0.000000 29 C 2.791917 1.388701 2.428523 0.000000 30 C 2.418901 2.420350 1.405726 1.404842 0.000000 31 C 3.728256 3.731118 2.459427 2.461335 1.432488 32 H 6.836402 6.143318 8.101775 7.524055 8.411153 33 H 5.671484 4.826863 6.754580 6.060497 6.929574 34 H 6.941123 6.350362 8.156787 7.659004 8.481492 35 H 6.226060 4.676353 7.162482 5.859707 7.013398 36 H 7.700138 6.357766 8.753193 7.594267 8.715108 37 H 6.552570 5.584184 7.647945 6.832900 7.778593 38 H 6.893688 5.174567 7.733710 6.243957 7.458370 39 H 8.784404 6.971336 9.662548 8.043058 9.340314 40 H 11.149166 10.212455 12.379308 11.540057 12.567061 41 H 11.212709 9.463736 12.139904 10.539461 11.841072 42 H 9.203318 8.482222 10.325564 9.686658 10.553077 43 H 2.939369 4.320052 4.275892 5.324070 5.314509 44 H 9.736422 8.214048 10.451493 9.045089 10.140531 45 H 1.085032 3.407930 2.134654 3.876807 3.395792 46 H 3.396499 1.083789 3.878135 2.152347 3.406935 47 H 2.150753 3.879077 1.084663 3.410254 2.158862 48 H 3.876652 2.150649 3.410291 1.084749 2.157828 31 32 33 34 35 31 C 0.000000 32 H 9.813034 0.000000 33 H 8.243358 3.331399 0.000000 34 H 9.844997 2.608450 1.780058 0.000000 35 H 8.255413 3.063703 4.240253 4.716559 0.000000 36 H 9.992847 2.508332 4.737532 4.557356 1.777022 37 H 9.087996 2.494484 4.894346 4.871672 1.776040 38 H 8.621665 4.046244 2.546300 3.479442 3.465217 39 H 10.486700 4.275509 4.527949 4.648376 3.491876 40 H 13.922246 4.522701 6.141727 4.686188 6.526680 41 H 12.982968 5.768751 6.602410 6.199587 5.561023 42 H 11.833358 4.760214 3.664819 2.565291 6.738439 43 H 6.653234 5.187487 4.601454 5.203435 5.955763 44 H 11.124270 6.921284 4.783831 5.202218 7.121042 45 H 4.592100 6.875895 5.900040 6.968463 6.692798 46 H 4.610803 5.563958 4.328022 5.848132 3.819110 47 H 2.677346 8.985368 7.652958 9.000172 8.181948 48 H 2.680344 8.046287 6.540403 8.186896 6.074052 36 37 38 39 40 36 H 0.000000 37 H 1.775507 0.000000 38 H 3.976434 4.817500 0.000000 39 H 3.081555 4.643015 2.458819 0.000000 40 H 5.064145 6.256072 6.041012 4.957433 0.000000 41 H 4.492324 6.264197 4.801865 2.510074 4.299972 42 H 6.266344 7.061556 4.532714 5.290113 4.245459 43 H 6.871354 5.693851 6.600750 8.313378 9.336863 44 H 7.192567 8.324258 3.725204 4.644401 6.791245 45 H 8.016938 6.765334 7.433978 9.298006 11.198103 46 H 5.520148 4.967446 4.255658 5.947410 9.448732 47 H 9.741787 8.562625 8.768303 10.723000 13.287621 48 H 7.832254 7.240817 6.321026 8.009646 11.873102 41 42 43 44 45 41 H 0.000000 42 H 6.071947 0.000000 43 H 10.465428 7.531488 0.000000 44 H 5.632067 4.170360 9.292572 0.000000 45 H 11.658439 9.258071 2.292142 10.218133 0.000000 46 H 8.440564 7.906832 4.782965 7.444328 4.299072 47 H 13.193621 11.153587 4.732967 11.390033 2.460263 48 H 10.475375 10.084350 6.342987 9.004102 4.961510 46 47 48 46 H 0.000000 47 H 4.962785 0.000000 48 H 2.486717 4.304419 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2822820 0.0625860 0.0598443 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.7754400873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.7166240435 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= -0.000022 0.000152 -0.000119 Rot= 1.000000 0.000027 0.000001 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48334020 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011595 0.000027686 0.000003938 2 9 -0.000013736 0.000002361 0.000035374 3 9 0.000006972 0.000000389 -0.000000797 4 8 0.000012136 -0.000052246 0.000029411 5 7 -0.000069016 -0.000046885 -0.000020153 6 7 -0.000018771 -0.000012111 -0.000026709 7 7 0.000006123 0.000040125 0.000047788 8 7 -0.000018438 0.000000217 -0.000013997 9 7 0.000008302 -0.000007219 0.000007073 10 6 0.000083278 -0.000030149 -0.000035089 11 6 0.000017715 -0.000041350 -0.000057372 12 6 -0.000013091 0.000089720 0.000012512 13 6 -0.000067394 -0.000027436 0.000034283 14 6 -0.000001702 -0.000000530 -0.000001584 15 6 0.000011127 -0.000017941 0.000023255 16 6 0.000012321 -0.000013336 -0.000073418 17 6 -0.000018512 -0.000011081 0.000008747 18 6 0.000005289 0.000011380 0.000030584 19 6 -0.000018087 0.000002532 -0.000016740 20 6 0.000028786 0.000010653 -0.000015478 21 6 0.000064891 0.000080220 0.000044240 22 6 0.000003016 -0.000014361 0.000001601 23 6 -0.000021168 -0.000002551 0.000023015 24 6 0.000010242 0.000007880 0.000009113 25 6 0.000008374 0.000002501 -0.000020339 26 6 -0.000002097 -0.000009033 -0.000005696 27 6 0.000000064 0.000013369 -0.000007932 28 6 0.000003672 0.000003570 -0.000004274 29 6 -0.000003640 -0.000001920 -0.000001203 30 6 -0.000000752 -0.000012664 0.000020219 31 6 -0.000006911 0.000014468 -0.000019677 32 1 -0.000002972 0.000000101 0.000003258 33 1 -0.000002185 0.000002234 0.000007718 34 1 0.000012541 0.000004214 0.000007597 35 1 -0.000001526 -0.000003013 -0.000005564 36 1 0.000000917 0.000008150 0.000004605 37 1 -0.000001529 0.000011530 0.000002895 38 1 -0.000004272 0.000003402 -0.000006658 39 1 0.000000251 0.000001969 -0.000013276 40 1 0.000002346 -0.000000392 0.000008341 41 1 -0.000002397 -0.000002086 -0.000002300 42 1 -0.000000167 -0.000023242 -0.000012487 43 1 0.000013809 0.000001023 -0.000011623 44 1 -0.000008281 0.000000514 0.000002763 45 1 -0.000006893 -0.000007293 0.000001122 46 1 0.000000983 -0.000003217 0.000003280 47 1 -0.000000402 0.000000364 -0.000001469 48 1 0.000002378 -0.000000518 0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089720 RMS 0.000023140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165771 RMS 0.000020385 Search for a local minimum. Step number 13 out of a maximum of 200 All quantities printed in internal units (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= -3.91D-07 DEPred=-5.25D-07 R= 7.44D-01 Trust test= 7.44D-01 RLast= 7.02D-03 DXMaxT set to 2.01D-01 ITU= 0 1 1 1 1 1 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00179 0.00241 0.00255 0.00377 0.00641 Eigenvalues --- 0.00746 0.00999 0.01262 0.01303 0.01439 Eigenvalues --- 0.01658 0.01735 0.01808 0.01862 0.02009 Eigenvalues --- 0.02019 0.02084 0.02089 0.02104 0.02129 Eigenvalues --- 0.02131 0.02143 0.02161 0.02167 0.02172 Eigenvalues --- 0.02191 0.02197 0.02227 0.02237 0.02242 Eigenvalues --- 0.02317 0.02352 0.02374 0.02448 0.02709 Eigenvalues --- 0.03136 0.04102 0.04168 0.04794 0.05000 Eigenvalues --- 0.05512 0.05566 0.05625 0.05845 0.06131 Eigenvalues --- 0.06779 0.07586 0.08067 0.09334 0.12825 Eigenvalues --- 0.15295 0.15911 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16008 Eigenvalues --- 0.16011 0.16034 0.16125 0.16623 0.17186 Eigenvalues --- 0.18201 0.18294 0.19695 0.22030 0.22431 Eigenvalues --- 0.22958 0.23218 0.23500 0.23685 0.23916 Eigenvalues --- 0.24040 0.24449 0.24799 0.24859 0.24982 Eigenvalues --- 0.25000 0.25012 0.25066 0.25630 0.25753 Eigenvalues --- 0.26925 0.27875 0.28228 0.28475 0.29921 Eigenvalues --- 0.31774 0.32172 0.33466 0.34189 0.34419 Eigenvalues --- 0.34494 0.34595 0.34776 0.34905 0.35318 Eigenvalues --- 0.35386 0.35427 0.35440 0.35534 0.35559 Eigenvalues --- 0.35642 0.35838 0.35878 0.35911 0.36024 Eigenvalues --- 0.38270 0.40619 0.41101 0.41846 0.42202 Eigenvalues --- 0.42960 0.44614 0.44690 0.44816 0.45441 Eigenvalues --- 0.46102 0.46540 0.46624 0.46975 0.47140 Eigenvalues --- 0.47523 0.47646 0.48241 0.50138 0.51238 Eigenvalues --- 0.52145 0.52738 0.55557 0.56021 0.57323 Eigenvalues --- 0.61072 0.65093 1.25394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.20868895D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15915 0.02132 0.20953 -0.43352 -0.05437 RFO-DIIS coefs: 0.06919 -0.07137 0.03565 0.03549 0.02893 Iteration 1 RMS(Cart)= 0.00269671 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34286 0.00000 0.00005 -0.00002 0.00004 3.34290 R2 3.26582 0.00001 0.00009 -0.00002 0.00007 3.26589 R3 2.57801 0.00003 0.00001 0.00005 0.00006 2.57807 R4 2.54239 -0.00001 0.00002 -0.00002 -0.00000 2.54239 R5 2.66921 -0.00003 0.00012 -0.00017 -0.00005 2.66917 R6 1.84639 0.00000 -0.00008 0.00002 -0.00006 1.84633 R7 2.57403 0.00000 0.00000 -0.00002 -0.00002 2.57401 R8 2.74476 0.00005 0.00010 -0.00011 -0.00001 2.74475 R9 2.55034 -0.00001 0.00003 -0.00003 -0.00001 2.55033 R10 2.45000 0.00000 -0.00001 -0.00000 -0.00001 2.44999 R11 2.61494 0.00002 -0.00000 0.00002 0.00002 2.61496 R12 2.50992 0.00000 -0.00003 0.00001 -0.00001 2.50990 R13 2.50338 0.00001 -0.00001 0.00001 0.00000 2.50338 R14 2.56838 -0.00000 0.00010 -0.00001 0.00009 2.56847 R15 2.19893 0.00000 -0.00000 0.00000 0.00000 2.19893 R16 2.96150 0.00002 0.00027 -0.00023 0.00004 2.96154 R17 2.93759 0.00014 0.00032 -0.00007 0.00025 2.93784 R18 2.90587 0.00010 0.00051 -0.00011 0.00040 2.90627 R19 2.90469 -0.00001 0.00018 -0.00018 -0.00000 2.90469 R20 2.84901 0.00002 0.00003 -0.00003 -0.00000 2.84901 R21 2.06821 0.00000 -0.00010 0.00011 0.00001 2.06822 R22 2.06245 -0.00000 -0.00008 0.00006 -0.00002 2.06244 R23 2.05710 0.00000 -0.00003 0.00003 0.00001 2.05711 R24 2.63897 -0.00000 0.00013 -0.00016 -0.00003 2.63894 R25 2.64408 0.00002 0.00012 -0.00005 0.00007 2.64415 R26 2.06036 0.00000 0.00002 0.00001 0.00003 2.06039 R27 2.06528 -0.00000 0.00000 -0.00002 -0.00002 2.06526 R28 2.06585 -0.00001 -0.00001 -0.00003 -0.00004 2.06581 R29 2.62047 0.00002 0.00001 0.00003 0.00003 2.62051 R30 2.63483 -0.00001 0.00000 -0.00004 -0.00003 2.63479 R31 2.04674 0.00001 -0.00009 0.00010 0.00001 2.04674 R32 2.59822 -0.00001 0.00001 -0.00002 -0.00001 2.59821 R33 2.78330 0.00001 -0.00005 0.00005 -0.00000 2.78330 R34 2.62751 -0.00002 -0.00005 0.00002 -0.00004 2.62747 R35 2.04576 0.00000 -0.00001 0.00002 0.00001 2.04577 R36 2.62539 0.00001 -0.00008 0.00009 0.00002 2.62540 R37 2.04777 0.00000 -0.00000 0.00001 0.00001 2.04778 R38 2.04252 -0.00000 -0.00003 0.00002 -0.00001 2.04251 R39 2.04084 -0.00000 0.00001 -0.00001 -0.00000 2.04084 R40 2.65647 -0.00001 -0.00000 -0.00002 -0.00002 2.65645 R41 2.65705 0.00001 0.00001 0.00001 0.00002 2.65707 R42 2.04274 -0.00000 -0.00000 -0.00000 -0.00001 2.04273 R43 2.62263 0.00000 0.00002 -0.00000 0.00002 2.62264 R44 2.05041 0.00000 -0.00001 0.00001 0.00001 2.05042 R45 2.62426 -0.00000 0.00002 -0.00002 0.00000 2.62427 R46 2.04806 -0.00000 0.00001 -0.00002 -0.00000 2.04806 R47 2.65644 -0.00000 -0.00000 -0.00001 -0.00001 2.65642 R48 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R49 2.65477 0.00000 0.00001 0.00000 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0.00000 -0.00001 0.00002 0.00001 -3.13867 D115 3.13983 0.00000 0.00002 0.00005 0.00007 3.13990 D116 -0.00023 0.00000 0.00002 0.00005 0.00006 -0.00016 D117 -0.00178 -0.00000 -0.00001 -0.00001 -0.00002 -0.00181 D118 -3.14091 0.00000 0.00002 0.00001 0.00004 -3.14087 D119 3.13418 -0.00000 -0.00010 0.00000 -0.00010 3.13408 D120 -0.00495 -0.00000 -0.00007 0.00002 -0.00004 -0.00499 D121 0.00281 0.00000 0.00003 0.00003 0.00005 0.00286 D122 -3.14126 0.00000 -0.00001 0.00000 -0.00001 -3.14126 D123 -3.14031 0.00000 0.00003 0.00003 0.00006 -3.14025 D124 -0.00119 0.00000 -0.00000 0.00000 -0.00000 -0.00119 Item Value Threshold Converged? Maximum Force 0.000166 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.011206 0.000006 NO RMS Displacement 0.002697 0.000004 NO Predicted change in Energy=-5.017318D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.727720 -1.700259 2.611051 2 9 0 -3.551544 -0.946504 1.778868 3 9 0 -7.013850 -0.938632 -1.396878 4 8 0 -0.806076 0.243707 -1.274479 5 7 0 -2.093175 2.005847 0.742937 6 7 0 1.551844 -1.085653 0.246981 7 7 0 -1.819896 2.738243 -0.372522 8 7 0 -3.647303 3.559881 0.687174 9 7 0 8.629885 0.998166 -1.683111 10 6 0 -1.512988 -0.230199 -0.147210 11 6 0 -0.883968 -1.608677 0.253011 12 6 0 -1.344744 0.790734 1.013088 13 6 0 -3.002178 -0.425682 -0.477878 14 6 0 -0.803582 -2.554865 -0.955675 15 6 0 0.477136 -1.440771 0.879235 16 6 0 -3.951007 -0.773363 0.485946 17 6 0 -3.474883 -0.261893 -1.784609 18 6 0 2.650564 -0.988500 1.082573 19 6 0 -5.299009 -0.951043 0.213377 20 6 0 -4.819732 -0.431143 -2.111307 21 6 0 -3.192738 2.504366 1.346096 22 6 0 2.391372 -1.282250 2.400495 23 6 0 -5.711674 -0.772500 -1.102309 24 6 0 3.942914 -0.577573 0.507869 25 6 0 -2.779716 3.656119 -0.354645 26 6 0 5.135936 -0.628819 1.249594 27 6 0 3.992165 -0.115617 -0.819225 28 6 0 6.340498 -0.224105 0.691611 29 6 0 5.193182 0.290190 -1.386122 30 6 0 6.378934 0.241106 -0.634341 31 6 0 7.620647 0.658808 -1.213757 32 1 0 -1.548926 -2.039106 1.008256 33 1 0 -0.285910 1.041308 1.098079 34 1 0 -1.698489 0.384453 1.959026 35 1 0 -0.131132 -2.137988 -1.705875 36 1 0 -1.792101 -2.691392 -1.401315 37 1 0 -0.423371 -3.531189 -0.643795 38 1 0 -0.981491 1.202200 -1.346052 39 1 0 -2.755876 -0.000793 -2.551381 40 1 0 -5.997707 -1.215858 0.996740 41 1 0 -5.180726 -0.302519 -3.124919 42 1 0 -3.610811 2.070601 2.243483 43 1 0 3.070155 -1.268429 3.240370 44 1 0 -2.847235 4.420011 -1.116484 45 1 0 5.129369 -0.998905 2.269543 46 1 0 3.072783 -0.079354 -1.391953 47 1 0 7.256324 -0.269189 1.271023 48 1 0 5.222010 0.647843 -2.409807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424113 0.000000 3 F 8.750741 4.698190 0.000000 4 O 4.607480 4.275175 6.320551 0.000000 5 N 5.018219 3.452009 6.120605 2.971823 0.000000 6 N 2.577935 5.330160 8.723245 3.105129 4.805155 7 N 5.923880 4.604828 6.445609 2.839730 1.362107 8 N 7.107124 4.637723 5.992790 4.787241 2.198510 9 N 9.389650 12.812269 15.765771 9.474890 11.040160 10 C 3.845757 2.894577 5.685335 1.412461 2.475658 11 C 2.857670 3.143672 6.383302 2.402211 3.842784 12 C 3.612981 2.911079 6.398235 2.412957 1.452457 13 C 5.007811 2.380328 4.147432 2.430127 2.868625 14 C 3.974515 4.197123 6.432285 2.816673 5.034722 15 C 1.768986 4.157390 7.845234 3.020361 4.301657 16 C 5.221656 1.364256 3.599076 3.744879 3.352848 17 C 6.249207 3.629454 3.623892 2.763765 3.666095 18 C 2.557376 6.241212 9.977527 4.361465 5.620011 19 C 6.529290 2.346149 2.352394 4.881352 4.393290 20 C 7.394967 4.123998 2.362648 4.155135 4.638937 21 C 5.886338 3.496361 5.829154 4.204063 1.349578 22 C 1.728237 5.984763 10.148710 5.104669 5.802607 23 C 7.491033 3.605221 1.345374 5.012705 4.921146 24 C 4.002658 7.610416 11.126954 5.138498 6.569908 25 C 7.056079 5.131445 6.334498 4.047951 2.097480 26 C 4.736445 8.709383 12.438532 6.514579 7.710915 27 C 4.993444 8.021720 11.051850 4.833165 6.631163 28 C 6.112819 9.977799 13.535543 7.426834 8.723655 29 C 6.315032 9.381727 12.268730 6.000476 7.782505 30 C 6.799829 10.288264 13.466250 7.213469 8.762867 31 C 8.228414 11.676929 14.722562 8.437159 10.000076 32 H 2.804797 2.407924 6.071334 3.312693 4.090018 33 H 3.291310 3.883199 7.443800 2.556515 2.079103 34 H 3.264605 2.288605 6.423839 3.357345 2.064841 35 H 4.423243 5.026160 6.993264 2.512791 5.197851 36 H 4.840550 4.031605 5.508071 3.098893 5.172283 37 H 3.907856 4.726029 7.122001 3.846305 5.947271 38 H 5.196569 4.581181 6.401179 0.977037 2.499114 39 H 6.455566 4.503166 4.510295 2.343498 3.913861 40 H 6.933399 2.582246 2.615111 5.851650 5.068448 41 H 8.352530 5.207310 2.598290 4.781219 5.460937 42 H 5.759978 3.053245 5.821373 4.855938 2.135193 43 H 2.463640 6.788706 11.104053 6.139673 6.604395 44 H 8.008279 6.138289 6.793699 4.651109 3.139147 45 H 4.470240 8.694927 12.684796 7.023794 7.970208 46 H 4.914335 7.395117 10.123168 3.894061 5.965982 47 H 6.816619 10.840971 14.532849 8.470238 9.636794 48 H 7.135912 9.852014 12.379790 6.147367 8.080589 6 7 8 9 10 6 N 0.000000 7 N 5.135620 0.000000 8 N 6.986122 2.266598 0.000000 9 N 7.626678 10.674428 12.763619 0.000000 10 C 3.206304 2.992759 4.429019 10.331783 0.000000 11 C 2.491339 4.490319 5.876948 10.052740 1.567177 12 C 3.535247 2.436899 3.616100 10.334685 1.554639 13 C 4.658337 3.379248 4.202173 11.780696 1.537934 14 C 3.025393 5.421251 6.940881 10.106606 2.561434 15 C 1.296477 4.930254 6.484937 8.887145 2.545519 16 C 5.516883 4.196425 4.348533 12.888831 2.576791 17 C 5.483970 3.705913 4.554712 12.170598 2.555604 18 C 1.383776 5.999243 7.778640 6.880997 4.407102 19 C 6.852258 5.104737 4.827117 14.191905 3.870865 20 C 6.825459 4.697595 5.013418 13.532127 3.851313 21 C 6.050401 2.212022 1.324733 12.297119 3.539685 22 C 2.319715 6.448935 7.927630 7.797126 4.779293 23 C 7.394413 5.291866 5.121856 14.462119 4.339962 24 C 2.458337 6.706690 8.646507 5.408423 5.506057 25 C 6.450486 1.328184 1.359175 11.790188 4.092810 26 C 3.749619 7.896325 9.747144 4.843089 6.805743 27 C 2.834243 6.490309 8.610459 4.847190 5.547201 28 C 4.885812 8.746422 10.680578 3.517747 7.898158 29 C 4.221293 7.496907 9.651095 3.521414 6.839475 30 C 5.083091 8.574674 10.643594 2.596120 7.920975 31 C 6.481301 9.703379 11.789677 1.163623 9.238568 32 H 3.332175 4.980265 5.987899 10.957950 2.146750 33 H 2.936949 2.719443 4.220311 9.339607 2.161757 34 H 3.956890 3.315296 3.936856 10.968915 2.201917 35 H 2.784504 5.329857 7.110264 9.305449 2.824645 36 H 4.059217 5.526312 6.847042 11.059386 2.776356 37 H 3.267354 6.428814 7.902436 10.176280 3.511466 38 H 3.766937 2.002527 4.098687 9.619448 1.942030 39 H 5.250162 3.622955 4.895026 11.462433 2.716144 40 H 7.587807 5.913028 5.331783 15.034958 4.732109 41 H 7.570370 5.302556 5.639289 13.946453 4.724858 42 H 6.371889 3.239846 2.154387 12.899724 3.925551 43 H 3.361407 7.281415 8.657693 7.764580 5.792998 44 H 7.177972 2.106478 2.152467 11.989761 4.933980 45 H 4.110592 8.321001 10.015808 5.644942 7.110029 46 H 2.451937 5.737281 7.919998 5.668086 4.754096 47 H 5.852894 9.701734 11.571160 3.495678 8.883340 48 H 4.851150 7.622909 9.835446 3.502059 7.158946 11 12 13 14 15 11 C 0.000000 12 C 2.558750 0.000000 13 C 2.533869 2.539633 0.000000 14 C 1.537093 3.919428 3.097666 0.000000 15 C 1.507631 2.883882 3.870114 2.499668 0.000000 16 C 3.187278 3.084945 1.396466 3.893367 4.495393 17 C 3.560697 3.670508 1.399222 3.616725 4.909610 18 C 3.683165 4.374126 5.891117 4.305703 2.229279 19 C 4.463927 4.394262 2.455458 4.914040 5.834985 20 C 4.739918 4.830153 2.443690 4.687765 6.165995 21 C 4.841733 2.542148 3.456643 6.049962 5.408331 22 C 3.930152 4.492296 6.173259 4.805326 2.450237 23 C 5.083585 5.097910 2.802065 5.223762 6.532570 24 C 4.942359 5.485146 7.016343 5.346108 3.590911 25 C 5.628604 3.484289 4.089716 6.545431 6.173154 26 C 6.180011 6.638544 8.321918 6.621989 4.743506 27 C 5.211102 5.715019 7.009528 5.382169 4.122648 28 C 7.369010 7.758620 9.417745 7.693106 5.991201 29 C 6.574511 6.982208 8.276551 6.651376 5.510822 30 C 7.547107 7.916521 9.406080 7.714224 6.320668 31 C 8.923080 9.238748 10.703366 9.020085 7.734248 32 H 1.094456 2.837201 2.631287 2.163000 2.116501 33 H 2.845037 1.091394 3.466095 4.173530 2.605926 34 H 2.747089 1.088577 2.880005 4.235083 3.038212 35 H 2.164293 4.176484 3.561302 1.090310 2.745705 36 H 2.175723 4.260830 2.729553 1.092888 3.451724 37 H 2.170820 4.719449 4.040042 1.093178 2.738682 38 H 3.235358 2.422148 2.736220 3.781479 3.750305 39 H 3.735498 3.914492 2.130870 3.589013 4.928999 40 H 5.182449 5.067223 3.431046 5.708222 6.479814 41 H 5.619483 5.747440 3.430461 5.379412 7.024263 42 H 4.993470 2.878714 3.742682 6.285705 5.558976 43 H 4.967411 5.356517 7.169995 5.853850 3.511184 44 H 6.486525 4.468133 4.890048 7.269889 7.027311 45 H 6.371691 6.833420 8.602265 6.929860 4.875600 46 H 4.549792 5.104490 6.153099 4.620033 3.707983 47 H 8.312335 8.669967 10.407690 8.668598 6.890827 48 H 7.033168 7.406679 8.515990 6.977078 6.139539 16 17 18 19 20 16 C 0.000000 17 C 2.375651 0.000000 18 C 6.631967 6.802190 0.000000 19 C 1.386713 2.791830 7.997038 0.000000 20 C 2.759986 1.394273 8.143515 2.429847 0.000000 21 C 3.472512 4.187255 6.812763 4.202295 4.818502 22 C 6.644565 7.277992 1.374914 8.002196 8.548729 23 C 2.371182 2.393635 8.645657 1.390396 1.389303 24 C 7.896379 7.770381 1.472859 9.254153 9.146884 25 C 4.658200 4.228341 7.288760 5.281612 4.894204 26 C 9.120120 9.137134 2.516812 10.491218 10.509522 27 C 8.076514 7.530615 2.485690 9.385634 8.911709 28 C 10.308203 10.122983 3.788504 11.671986 11.508690 29 C 9.394253 8.694765 3.767547 10.685744 10.065022 30 C 10.439917 9.933470 4.284911 11.769205 11.315629 31 C 11.783178 11.148289 5.717384 13.097551 12.520248 32 H 2.764942 3.829868 4.329551 3.984825 4.797435 33 H 4.135297 4.491968 3.569767 5.466564 5.746635 34 H 2.929905 4.193822 4.644074 4.218363 5.193743 35 H 4.610610 3.834919 4.102998 5.639089 5.006063 36 H 3.449850 2.980123 5.367198 4.234909 3.844394 37 H 4.618022 4.615352 4.346802 5.582449 5.576008 38 H 4.009625 2.924535 4.887658 5.070428 4.240934 39 H 3.354185 1.083089 6.588685 3.874840 2.153687 40 H 2.155387 3.874351 8.651685 1.082573 3.415166 41 H 3.843469 2.169788 8.916426 3.402763 1.083638 42 H 3.360476 4.656665 7.064745 4.012689 5.165695 43 H 7.558351 8.312705 2.215966 8.905410 9.570362 44 H 5.545920 4.770803 8.019578 6.052103 5.330489 45 H 9.256637 9.540047 2.748360 10.629261 10.885716 46 H 7.303546 6.561968 2.669849 8.568770 7.933033 47 H 11.246102 11.157766 4.665399 12.618238 12.541831 48 H 9.723655 8.766667 4.635372 10.960355 10.103955 21 22 23 24 25 21 C 0.000000 22 C 6.828800 0.000000 23 C 4.803913 8.842445 0.000000 24 C 7.817832 2.546740 9.789879 0.000000 25 C 2.095147 7.662796 5.363585 7.991360 0.000000 26 C 8.899043 3.046995 11.100573 1.405732 9.142856 27 C 7.948318 3.780234 9.730166 1.406061 7.765321 28 C 9.937580 4.431202 12.197284 2.430454 9.966398 29 C 9.093473 4.966002 10.960189 2.429689 8.715534 30 C 10.033014 5.237508 12.142042 2.812307 9.778620 31 C 11.264468 6.646491 13.409394 4.244803 10.857693 32 H 4.843490 4.247012 4.836036 5.704978 5.983973 33 H 3.263695 3.776645 6.129480 4.566407 3.894447 34 H 2.665052 4.438441 5.178414 5.903963 4.150413 35 H 6.343454 4.894649 5.776790 4.892178 6.512487 36 H 6.042016 5.825881 4.374312 6.403406 6.508594 37 H 6.932314 4.716800 5.982202 5.395797 7.569238 38 H 3.719263 5.620081 5.131616 5.554672 3.199722 39 H 4.653707 7.256540 3.381136 7.386845 4.266054 40 H 4.672255 8.505974 2.164345 9.973081 5.993151 41 H 5.640982 9.424794 2.143302 9.824134 5.395375 42 H 1.080852 6.876952 4.867357 8.190479 3.155131 43 H 7.552887 1.079967 9.809451 2.950517 8.449634 44 H 3.139007 8.504583 5.930209 8.586064 1.080966 45 H 9.076516 2.755733 11.355565 2.165339 9.545116 46 H 7.309533 4.036575 8.816520 2.148179 7.020079 47 H 10.811158 5.096053 13.192990 3.414116 10.898300 48 H 9.400079 5.905657 11.102810 3.413293 8.792101 26 27 28 29 30 26 C 0.000000 27 C 2.419008 0.000000 28 C 1.387843 2.794470 0.000000 29 C 2.791927 1.388702 2.428540 0.000000 30 C 2.418888 2.420351 1.405719 1.404846 0.000000 31 C 3.728253 3.731122 2.459420 2.461336 1.432498 32 H 6.836266 6.143548 8.101698 7.524274 8.411210 33 H 5.675270 4.828711 6.758384 6.062663 6.932657 34 H 6.945457 6.352346 8.161004 7.661203 8.484743 35 H 6.225302 4.677361 7.161904 5.860598 7.013503 36 H 7.699300 6.358551 8.752543 7.595014 8.715136 37 H 6.550921 5.585147 7.646570 6.833715 7.778281 38 H 6.892961 5.172180 7.732912 6.241791 7.456949 39 H 8.781943 6.967755 9.659756 8.039280 9.336932 40 H 11.151976 10.213022 12.381760 11.540460 12.568389 41 H 11.210546 9.460078 12.137159 10.535306 11.837408 42 H 9.207620 8.483217 10.329692 9.687837 10.555753 43 H 2.939344 4.319652 4.275737 5.323624 5.314141 44 H 9.737557 8.212045 10.452342 9.043033 10.139916 45 H 1.085036 3.407920 2.134717 3.876819 3.395818 46 H 3.396510 1.083787 3.878163 2.152368 3.406949 47 H 2.150776 3.879105 1.084661 3.410261 2.158849 48 H 3.876660 2.150661 3.410294 1.084748 2.157820 31 32 33 34 35 31 C 0.000000 32 H 9.813111 0.000000 33 H 8.246486 3.330500 0.000000 34 H 9.848255 2.607675 1.779908 0.000000 35 H 8.255563 3.063727 4.241937 4.717077 0.000000 36 H 9.992939 2.508115 4.737999 4.556476 1.777029 37 H 9.087747 2.494485 4.894972 4.871637 1.776071 38 H 8.620299 4.046086 2.546271 3.479417 3.465463 39 H 10.483155 4.275799 4.528274 4.648683 3.488806 40 H 13.923370 4.524326 6.142451 4.687245 6.524658 41 H 12.978899 5.769648 6.602939 6.200355 5.557070 42 H 11.836018 4.760971 3.664200 2.565344 6.739274 43 H 6.652854 5.187696 4.602985 5.207094 5.955646 44 H 11.123519 6.922450 4.783337 5.202318 7.122636 45 H 4.592151 6.875500 5.904239 6.973503 6.691362 46 H 4.610825 5.564335 4.328620 5.848864 3.821203 47 H 2.677320 8.985215 7.657192 9.004958 8.181004 48 H 2.680320 8.046641 6.541961 8.188369 6.075566 36 37 38 39 40 36 H 0.000000 37 H 1.775533 0.000000 38 H 3.977461 4.817637 0.000000 39 H 3.080720 4.641461 2.459360 0.000000 40 H 5.061126 6.255025 6.041366 4.957319 0.000000 41 H 4.490023 6.262005 4.802303 2.509956 4.299968 42 H 6.266485 7.062308 4.533454 5.292665 4.248818 43 H 6.871070 5.693114 6.599630 8.312276 9.341455 44 H 7.194893 8.325871 3.726663 4.648740 6.793689 45 H 8.015389 6.762612 7.433707 9.295947 11.201738 46 H 5.521768 4.969708 4.252249 5.943375 9.448348 47 H 9.740762 8.560659 8.767877 10.720399 13.290627 48 H 7.833601 7.242475 6.318411 8.005464 11.872658 41 42 43 44 45 41 H 0.000000 42 H 6.075859 0.000000 43 H 10.465512 7.535133 0.000000 44 H 5.637489 4.170389 9.292795 0.000000 45 H 11.656897 9.263547 2.292490 10.220374 0.000000 46 H 8.436432 7.906271 4.782502 7.440886 4.299032 47 H 13.191119 11.158625 4.732950 11.391694 2.460378 48 H 10.470506 10.084448 6.342483 9.000815 4.961520 46 47 48 46 H 0.000000 47 H 4.962811 0.000000 48 H 2.486770 4.304404 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2820245 0.0625765 0.0598432 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.4919187125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4331203996 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= 0.000009 0.000103 -0.000323 Rot= 1.000000 0.000042 0.000014 -0.000014 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. SCF Done: E(RB3LYP) = -1795.48334055 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000012324 0.000000123 -0.000006142 2 9 0.000035334 0.000005669 -0.000000951 3 9 0.000007763 0.000001003 -0.000000235 4 8 0.000007361 -0.000011834 0.000026725 5 7 -0.000025719 -0.000032789 -0.000009993 6 7 0.000002687 -0.000021998 -0.000020876 7 7 -0.000020038 -0.000008175 0.000013237 8 7 0.000015461 0.000001399 -0.000026318 9 7 0.000001450 0.000004937 0.000005512 10 6 0.000001283 -0.000002917 -0.000021939 11 6 -0.000019088 -0.000000038 -0.000029873 12 6 0.000005761 0.000007113 0.000008993 13 6 -0.000017298 0.000000888 0.000020097 14 6 -0.000003482 0.000015346 0.000000136 15 6 -0.000006077 0.000022495 0.000030979 16 6 0.000019096 0.000015442 -0.000009787 17 6 -0.000001905 -0.000000705 -0.000004965 18 6 -0.000005854 -0.000008429 0.000019432 19 6 -0.000019696 -0.000002501 -0.000015217 20 6 0.000015104 0.000005131 -0.000006826 21 6 0.000019830 0.000003757 -0.000007264 22 6 -0.000005957 0.000015858 -0.000000369 23 6 -0.000013436 -0.000005135 0.000020713 24 6 0.000007144 0.000001952 -0.000000975 25 6 -0.000002040 0.000019338 0.000018057 26 6 0.000000301 -0.000005059 -0.000002721 27 6 0.000003357 0.000007059 0.000002383 28 6 -0.000000627 0.000002847 -0.000000753 29 6 -0.000006980 -0.000001605 0.000002238 30 6 0.000000248 0.000000944 0.000010401 31 6 0.000000736 -0.000010350 -0.000012888 32 1 -0.000014879 -0.000006976 0.000011258 33 1 0.000019486 -0.000011661 -0.000003338 34 1 -0.000014793 0.000002377 0.000007662 35 1 0.000000138 -0.000006757 0.000003596 36 1 0.000006691 -0.000007346 -0.000000601 37 1 0.000004287 -0.000003261 -0.000004193 38 1 -0.000014516 0.000017223 -0.000017494 39 1 0.000005485 0.000004054 -0.000004939 40 1 0.000002467 0.000000008 0.000005040 41 1 0.000002668 -0.000000297 -0.000001345 42 1 0.000000318 -0.000002970 0.000002497 43 1 0.000001738 0.000003718 -0.000000305 44 1 -0.000003708 0.000000306 0.000000399 45 1 -0.000000933 -0.000004874 0.000000115 46 1 -0.000001970 -0.000002823 0.000000175 47 1 -0.000000172 -0.000000647 0.000000600 48 1 0.000000648 0.000000158 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035334 RMS 0.000011320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074877 RMS 0.000010917 Search for a local minimum. Step number 14 out of a maximum of 200 All quantities printed in internal units (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= -3.46D-07 DEPred=-5.02D-07 R= 6.89D-01 Trust test= 6.89D-01 RLast= 8.35D-03 DXMaxT set to 2.01D-01 ITU= 0 0 1 1 1 1 1 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00192 0.00242 0.00288 0.00401 0.00657 Eigenvalues --- 0.00665 0.00997 0.01233 0.01291 0.01436 Eigenvalues --- 0.01667 0.01736 0.01799 0.01868 0.02002 Eigenvalues --- 0.02019 0.02083 0.02089 0.02101 0.02128 Eigenvalues --- 0.02131 0.02143 0.02161 0.02167 0.02170 Eigenvalues --- 0.02193 0.02198 0.02227 0.02237 0.02242 Eigenvalues --- 0.02264 0.02357 0.02445 0.02462 0.02739 Eigenvalues --- 0.03113 0.04103 0.04305 0.04768 0.05018 Eigenvalues --- 0.05521 0.05555 0.05617 0.05816 0.06373 Eigenvalues --- 0.06707 0.07612 0.08185 0.09338 0.12954 Eigenvalues --- 0.15085 0.15895 0.15978 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16008 Eigenvalues --- 0.16019 0.16036 0.16146 0.16466 0.17208 Eigenvalues --- 0.18201 0.18620 0.20268 0.22032 0.22492 Eigenvalues --- 0.22957 0.23278 0.23514 0.23687 0.23771 Eigenvalues --- 0.23958 0.24609 0.24811 0.24864 0.24990 Eigenvalues --- 0.25007 0.25040 0.25068 0.25687 0.25758 Eigenvalues --- 0.26931 0.27943 0.28219 0.28640 0.30450 Eigenvalues --- 0.31972 0.32170 0.33394 0.34234 0.34417 Eigenvalues --- 0.34496 0.34590 0.34801 0.34972 0.35359 Eigenvalues --- 0.35389 0.35428 0.35441 0.35538 0.35567 Eigenvalues --- 0.35650 0.35847 0.35878 0.35951 0.36033 Eigenvalues --- 0.38403 0.40629 0.41088 0.41833 0.42087 Eigenvalues --- 0.42691 0.44679 0.44768 0.44859 0.45417 Eigenvalues --- 0.46090 0.46477 0.46629 0.46846 0.47158 Eigenvalues --- 0.47519 0.47659 0.48240 0.50253 0.50851 Eigenvalues --- 0.52115 0.53015 0.55849 0.56242 0.57365 Eigenvalues --- 0.61129 0.65115 1.25396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.13073639D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67096 0.61523 -0.01976 -0.08311 -0.29956 RFO-DIIS coefs: 0.04560 0.03805 -0.00227 0.01674 0.01812 Iteration 1 RMS(Cart)= 0.00103477 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34290 -0.00000 0.00001 -0.00000 0.00001 3.34290 R2 3.26589 -0.00001 0.00009 -0.00007 0.00002 3.26591 R3 2.57807 0.00001 0.00000 0.00002 0.00002 2.57809 R4 2.54239 -0.00001 0.00002 -0.00002 -0.00001 2.54238 R5 2.66917 -0.00001 0.00008 -0.00011 -0.00003 2.66913 R6 1.84633 0.00002 -0.00008 0.00006 -0.00001 1.84632 R7 2.57401 -0.00001 -0.00002 0.00001 -0.00001 2.57400 R8 2.74475 -0.00001 -0.00001 -0.00003 -0.00004 2.74471 R9 2.55033 -0.00002 -0.00000 -0.00001 -0.00001 2.55032 R10 2.44999 0.00000 -0.00002 0.00001 -0.00001 2.44998 R11 2.61496 0.00001 0.00000 0.00000 0.00001 2.61496 R12 2.50990 0.00000 0.00000 -0.00000 -0.00000 2.50990 R13 2.50338 0.00001 0.00002 -0.00002 0.00000 2.50338 R14 2.56847 -0.00003 0.00006 -0.00006 0.00001 2.56848 R15 2.19893 0.00000 -0.00000 0.00000 -0.00000 2.19893 R16 2.96154 -0.00001 0.00014 -0.00018 -0.00003 2.96150 R17 2.93784 -0.00001 0.00014 -0.00014 -0.00000 2.93784 R18 2.90627 -0.00004 0.00022 -0.00022 0.00000 2.90628 R19 2.90469 0.00000 0.00010 -0.00009 0.00001 2.90470 R20 2.84901 0.00001 -0.00003 0.00001 -0.00001 2.84899 R21 2.06822 0.00002 -0.00006 0.00007 0.00001 2.06823 R22 2.06244 0.00002 -0.00006 0.00007 0.00001 2.06244 R23 2.05711 0.00001 -0.00004 0.00004 0.00000 2.05711 R24 2.63894 -0.00005 0.00007 -0.00011 -0.00004 2.63890 R25 2.64415 -0.00001 0.00005 -0.00005 0.00000 2.64415 R26 2.06039 -0.00000 0.00001 -0.00002 -0.00000 2.06039 R27 2.06526 -0.00000 0.00000 -0.00001 -0.00000 2.06525 R28 2.06581 0.00000 -0.00001 0.00001 -0.00000 2.06580 R29 2.62051 0.00001 -0.00001 0.00001 0.00001 2.62052 R30 2.63479 -0.00000 0.00001 -0.00002 -0.00001 2.63478 R31 2.04674 0.00001 -0.00006 0.00007 0.00000 2.04675 R32 2.59821 -0.00001 0.00002 -0.00002 -0.00001 2.59820 R33 2.78330 0.00000 -0.00004 0.00003 -0.00001 2.78329 R34 2.62747 -0.00000 -0.00002 0.00001 -0.00001 2.62746 R35 2.04577 0.00000 -0.00001 0.00002 0.00000 2.04577 R36 2.62540 0.00003 -0.00005 0.00008 0.00002 2.62542 R37 2.04778 0.00000 -0.00000 0.00000 -0.00000 2.04778 R38 2.04251 0.00000 -0.00002 0.00002 0.00000 2.04251 R39 2.04084 0.00000 0.00000 -0.00000 0.00000 2.04084 R40 2.65645 -0.00000 0.00000 -0.00001 -0.00001 2.65644 R41 2.65707 -0.00000 0.00001 -0.00001 -0.00000 2.65707 R42 2.04273 -0.00000 -0.00000 0.00000 -0.00000 2.04273 R43 2.62264 0.00000 0.00001 -0.00001 0.00001 2.62265 R44 2.05042 0.00000 -0.00001 0.00001 0.00000 2.05042 R45 2.62427 -0.00001 0.00002 -0.00002 -0.00000 2.62426 R46 2.04806 0.00000 0.00001 -0.00000 0.00001 2.04807 R47 2.65642 -0.00000 -0.00000 -0.00000 -0.00000 2.65642 R48 2.04971 0.00000 -0.00000 0.00000 -0.00000 2.04971 R49 2.65477 0.00000 0.00000 0.00000 0.00001 2.65478 R50 2.04988 0.00000 -0.00000 0.00000 -0.00000 2.04988 R51 2.70703 0.00000 -0.00001 0.00002 0.00000 2.70703 A1 1.55240 0.00001 0.00003 -0.00003 0.00000 1.55241 A2 1.87314 0.00001 -0.00003 0.00002 -0.00002 1.87312 A3 2.09297 0.00001 -0.00005 0.00004 -0.00001 2.09296 A4 1.90799 -0.00001 -0.00002 0.00002 0.00000 1.90799 A5 2.27277 0.00000 0.00006 -0.00003 0.00004 2.27281 A6 1.96377 -0.00001 0.00006 -0.00007 -0.00002 1.96375 A7 1.78808 0.00001 0.00003 -0.00002 0.00000 1.78808 A8 1.79122 0.00000 -0.00004 0.00004 -0.00001 1.79122 A9 1.87345 0.00001 0.00011 -0.00005 0.00006 1.87350 A10 1.89774 0.00001 0.00016 -0.00015 0.00001 1.89775 A11 1.93443 0.00001 -0.00009 0.00010 0.00001 1.93443 A12 1.92154 -0.00002 0.00005 -0.00008 -0.00004 1.92150 A13 1.90896 0.00000 -0.00002 0.00003 0.00001 1.90897 A14 1.92702 -0.00001 -0.00019 0.00015 -0.00004 1.92697 A15 1.94081 0.00002 0.00018 -0.00012 0.00006 1.94087 A16 1.95032 -0.00002 0.00001 -0.00012 -0.00011 1.95021 A17 1.85281 -0.00000 -0.00015 0.00013 -0.00003 1.85278 A18 1.92620 0.00000 0.00016 -0.00011 0.00004 1.92624 A19 1.90955 -0.00000 -0.00017 0.00019 0.00002 1.90957 A20 1.88146 0.00000 -0.00004 0.00005 0.00001 1.88147 A21 1.93351 0.00000 0.00012 -0.00011 0.00001 1.93352 A22 1.89898 0.00001 -0.00018 0.00020 0.00002 1.89900 A23 1.88222 -0.00001 0.00015 -0.00013 0.00002 1.88224 A24 1.89008 -0.00001 0.00032 -0.00030 0.00002 1.89010 A25 1.94796 0.00000 -0.00027 0.00023 -0.00005 1.94791 A26 1.91058 0.00000 -0.00014 0.00012 -0.00002 1.91056 A27 2.14262 -0.00007 0.00019 -0.00021 -0.00002 2.14260 A28 2.10952 0.00005 -0.00008 0.00009 0.00001 2.10953 A29 2.03104 0.00003 -0.00011 0.00013 0.00001 2.03105 A30 1.91553 0.00000 -0.00014 0.00011 -0.00003 1.91550 A31 1.92862 0.00001 -0.00002 0.00003 0.00000 1.92863 A32 1.92156 0.00000 0.00006 -0.00005 0.00001 1.92157 A33 1.90186 -0.00000 -0.00001 0.00001 0.00001 1.90187 A34 1.89998 -0.00001 0.00007 -0.00008 -0.00001 1.89997 A35 1.89584 -0.00001 0.00004 -0.00003 0.00001 1.89586 A36 1.98251 -0.00000 -0.00005 0.00005 0.00001 1.98252 A37 2.11553 0.00001 -0.00000 0.00003 0.00003 2.11556 A38 2.18502 -0.00001 0.00005 -0.00008 -0.00003 2.18498 A39 2.07916 -0.00005 0.00018 -0.00020 -0.00002 2.07914 A40 2.04278 0.00004 -0.00020 0.00021 0.00001 2.04279 A41 2.16123 0.00000 0.00001 -0.00001 0.00001 2.16124 A42 2.12996 -0.00002 0.00008 -0.00009 -0.00001 2.12995 A43 2.05454 0.00001 -0.00002 0.00003 0.00001 2.05455 A44 2.09867 0.00001 -0.00006 0.00006 0.00000 2.09867 A45 1.99779 0.00001 0.00001 0.00002 0.00003 1.99782 A46 2.07220 -0.00000 -0.00003 0.00002 -0.00000 2.07220 A47 2.21310 -0.00000 0.00002 -0.00004 -0.00002 2.21308 A48 2.04660 -0.00001 0.00006 -0.00006 -0.00001 2.04659 A49 2.11355 0.00000 -0.00001 -0.00001 -0.00002 2.11354 A50 2.12303 0.00001 -0.00005 0.00007 0.00002 2.12305 A51 2.07020 0.00000 -0.00000 0.00001 0.00000 2.07020 A52 2.12479 -0.00000 0.00006 -0.00006 0.00000 2.12479 A53 2.08820 0.00000 -0.00005 0.00005 -0.00000 2.08819 A54 1.93007 0.00000 0.00004 -0.00004 0.00001 1.93007 A55 2.13882 -0.00001 -0.00008 0.00004 -0.00004 2.13877 A56 2.21430 0.00000 0.00004 -0.00000 0.00004 2.21434 A57 1.92829 -0.00000 -0.00005 0.00003 -0.00002 1.92827 A58 2.10992 0.00000 0.00012 -0.00005 0.00007 2.10999 A59 2.24494 -0.00000 -0.00007 0.00002 -0.00005 2.24489 A60 2.06985 0.00000 0.00002 -0.00001 0.00001 2.06986 A61 2.08601 -0.00000 0.00002 -0.00002 -0.00000 2.08601 A62 2.12733 0.00000 -0.00004 0.00003 -0.00000 2.12732 A63 2.12777 0.00000 0.00001 -0.00002 -0.00001 2.12776 A64 2.08367 -0.00001 -0.00004 0.00003 -0.00001 2.08365 A65 2.07175 0.00000 0.00003 -0.00001 0.00002 2.07177 A66 2.00719 -0.00001 -0.00001 0.00000 -0.00000 2.00718 A67 2.12236 0.00001 0.00001 0.00002 0.00002 2.12238 A68 2.15362 0.00000 -0.00000 -0.00002 -0.00002 2.15360 A69 2.11045 -0.00000 -0.00002 0.00001 -0.00001 2.11044 A70 2.09820 -0.00000 -0.00002 -0.00000 -0.00003 2.09817 A71 2.07447 0.00000 0.00004 -0.00000 0.00004 2.07451 A72 2.10784 -0.00000 -0.00002 0.00001 -0.00001 2.10782 A73 2.07151 -0.00000 0.00001 -0.00001 0.00000 2.07151 A74 2.10384 0.00000 0.00001 -0.00000 0.00001 2.10385 A75 2.09379 -0.00000 -0.00001 0.00000 -0.00001 2.09378 A76 2.10128 0.00000 0.00002 -0.00001 0.00001 2.10128 A77 2.08811 0.00000 -0.00000 0.00001 0.00000 2.08811 A78 2.09590 0.00000 -0.00001 0.00001 -0.00001 2.09590 A79 2.09968 0.00000 0.00001 -0.00000 0.00001 2.09969 A80 2.08759 -0.00000 0.00000 -0.00000 -0.00000 2.08759 A81 2.08662 -0.00000 0.00003 -0.00001 0.00002 2.08664 A82 2.09639 0.00000 -0.00002 0.00002 -0.00000 2.09639 A83 2.10017 -0.00000 -0.00001 -0.00000 -0.00001 2.10016 A84 3.14040 -0.00001 0.00024 -0.00036 -0.00012 3.14028 A85 3.14118 -0.00001 -0.00010 -0.00007 -0.00017 3.14101 D1 0.00456 0.00001 -0.00007 0.00023 0.00015 0.00472 D2 -3.12068 0.00001 -0.00043 0.00061 0.00018 -3.12050 D3 -0.00473 -0.00001 0.00008 -0.00019 -0.00011 -0.00484 D4 3.12860 -0.00000 -0.00004 -0.00015 -0.00019 3.12841 D5 -2.82134 -0.00000 -0.00002 -0.00001 -0.00003 -2.82137 D6 -0.74306 -0.00001 0.00019 -0.00022 -0.00004 -0.74310 D7 1.37817 -0.00002 -0.00001 -0.00007 -0.00008 1.37809 D8 3.02385 0.00001 0.00024 -0.00004 0.00020 3.02405 D9 0.01493 0.00000 0.00023 -0.00024 -0.00000 0.01493 D10 -1.03551 0.00000 -0.00071 0.00048 -0.00023 -1.03574 D11 1.04036 -0.00001 -0.00036 0.00017 -0.00018 1.04018 D12 3.11121 -0.00000 -0.00054 0.00035 -0.00019 3.11102 D13 1.94185 0.00001 -0.00071 0.00073 0.00002 1.94187 D14 -2.26546 0.00000 -0.00036 0.00043 0.00007 -2.26539 D15 -0.19461 0.00001 -0.00054 0.00060 0.00006 -0.19455 D16 -0.02168 -0.00000 -0.00023 0.00026 0.00003 -0.02165 D17 3.12087 0.00000 -0.00061 0.00051 -0.00010 3.12077 D18 -3.01254 -0.00001 -0.00022 0.00003 -0.00020 -3.01274 D19 0.13001 -0.00001 -0.00060 0.00027 -0.00033 0.12968 D20 -0.00303 -0.00001 0.00004 -0.00020 -0.00015 -0.00318 D21 3.12145 -0.00000 0.00042 -0.00060 -0.00018 3.12127 D22 -0.00077 0.00000 0.00002 0.00004 0.00007 -0.00070 D23 -3.12880 0.00000 0.00004 0.00009 0.00013 -3.12867 D24 -0.00391 -0.00001 -0.00017 0.00014 -0.00002 -0.00394 D25 3.13086 0.00000 -0.00016 0.00019 0.00003 3.13089 D26 0.01784 -0.00000 0.00012 -0.00016 -0.00004 0.01780 D27 -3.12476 -0.00000 0.00052 -0.00042 0.00010 -3.12466 D28 -0.00853 0.00001 0.00004 0.00001 0.00004 -0.00849 D29 3.14002 -0.00000 0.00003 -0.00004 -0.00002 3.14001 D30 -0.89742 0.00000 0.00047 0.00025 0.00072 -0.89670 D31 1.26357 0.00001 0.00081 -0.00007 0.00074 1.26431 D32 -2.97284 -0.00000 0.00068 0.00000 0.00068 -2.97216 D33 -2.96034 -0.00000 0.00019 0.00051 0.00070 -2.95964 D34 -0.79934 0.00000 0.00053 0.00019 0.00072 -0.79863 D35 1.24743 -0.00001 0.00039 0.00026 0.00066 1.24809 D36 1.20250 0.00002 0.00042 0.00035 0.00077 1.20327 D37 -2.91968 0.00002 0.00075 0.00003 0.00078 -2.91890 D38 -0.87291 0.00001 0.00062 0.00011 0.00072 -0.87219 D39 1.24285 0.00001 -0.00004 0.00013 0.00009 1.24295 D40 -0.83839 -0.00000 -0.00009 0.00014 0.00005 -0.83834 D41 -2.94265 -0.00000 0.00005 0.00005 0.00010 -2.94256 D42 -2.99244 0.00001 0.00021 -0.00006 0.00014 -2.99230 D43 1.20950 0.00000 0.00016 -0.00006 0.00010 1.20960 D44 -0.89476 0.00000 0.00030 -0.00015 0.00015 -0.89462 D45 -0.88290 0.00000 0.00009 0.00002 0.00010 -0.88279 D46 -2.96414 -0.00001 0.00004 0.00002 0.00006 -2.96408 D47 1.21478 -0.00001 0.00018 -0.00007 0.00011 1.21489 D48 -3.04082 0.00001 0.00013 0.00003 0.00016 -3.04066 D49 0.10277 0.00000 0.00010 0.00004 0.00014 0.10291 D50 1.18015 -0.00001 0.00006 0.00002 0.00008 1.18023 D51 -1.95945 -0.00002 0.00004 0.00002 0.00006 -1.95939 D52 -0.93688 0.00001 0.00014 0.00001 0.00015 -0.93673 D53 2.20670 0.00001 0.00012 0.00001 0.00013 2.20683 D54 1.11443 -0.00000 -0.00003 -0.00005 -0.00009 1.11435 D55 -0.98342 -0.00001 0.00008 -0.00016 -0.00008 -0.98350 D56 -3.07767 -0.00001 0.00001 -0.00011 -0.00011 -3.07777 D57 -1.06022 0.00001 -0.00028 0.00026 -0.00002 -1.06024 D58 3.12511 0.00000 -0.00017 0.00016 -0.00001 3.12510 D59 1.03086 0.00000 -0.00024 0.00020 -0.00004 1.03083 D60 -3.12767 0.00000 -0.00022 0.00015 -0.00007 -3.12774 D61 1.05766 -0.00000 -0.00011 0.00005 -0.00007 1.05760 D62 -1.03658 -0.00000 -0.00018 0.00009 -0.00009 -1.03668 D63 1.88288 -0.00002 0.00031 -0.00061 -0.00031 1.88257 D64 -1.24038 -0.00002 -0.00009 -0.00018 -0.00028 -1.24066 D65 -2.23111 -0.00000 0.00065 -0.00093 -0.00028 -2.23139 D66 0.92882 -0.00000 0.00025 -0.00050 -0.00025 0.92857 D67 -0.14656 0.00000 0.00051 -0.00073 -0.00022 -0.14678 D68 3.01336 -0.00000 0.00011 -0.00030 -0.00019 3.01317 D69 0.00260 -0.00000 -0.00006 0.00007 0.00001 0.00261 D70 3.13793 0.00000 -0.00011 0.00009 -0.00001 3.13792 D71 -3.14090 -0.00000 -0.00004 0.00007 0.00003 -3.14087 D72 -0.00557 0.00000 -0.00009 0.00009 0.00000 -0.00556 D73 -3.13995 -0.00000 0.00007 -0.00005 0.00002 -3.13993 D74 0.00746 -0.00000 0.00009 -0.00009 -0.00000 0.00745 D75 0.00351 -0.00000 0.00005 -0.00005 0.00000 0.00352 D76 -3.13227 -0.00000 0.00007 -0.00009 -0.00002 -3.13229 D77 3.13893 0.00000 0.00003 -0.00006 -0.00003 3.13889 D78 -0.00050 0.00000 0.00002 -0.00005 -0.00003 -0.00053 D79 0.00347 -0.00000 0.00008 -0.00008 -0.00001 0.00346 D80 -3.13596 -0.00000 0.00007 -0.00007 0.00000 -3.13596 D81 0.00040 0.00000 -0.00001 -0.00000 -0.00001 0.00039 D82 3.14096 0.00000 -0.00004 0.00005 0.00001 3.14096 D83 3.13604 0.00000 -0.00002 0.00004 0.00002 3.13605 D84 -0.00659 0.00000 -0.00006 0.00009 0.00003 -0.00656 D85 0.00421 0.00000 -0.00008 0.00013 0.00005 0.00426 D86 -3.12831 0.00000 0.00006 0.00008 0.00014 -3.12817 D87 3.13095 0.00000 -0.00010 0.00008 -0.00002 3.13093 D88 -0.00157 -0.00000 0.00004 0.00003 0.00007 -0.00150 D89 -2.98993 0.00001 0.00100 0.00028 0.00127 -2.98866 D90 0.15514 0.00001 0.00102 0.00027 0.00129 0.15643 D91 0.16707 0.00001 0.00102 0.00033 0.00135 0.16842 D92 -2.97104 0.00001 0.00104 0.00032 0.00137 -2.96967 D93 3.14126 -0.00000 0.00003 -0.00006 -0.00003 3.14123 D94 0.00085 -0.00000 -0.00003 0.00003 0.00000 0.00086 D95 -0.00251 -0.00000 0.00004 -0.00008 -0.00004 -0.00254 D96 3.14027 -0.00000 -0.00002 0.00002 -0.00000 3.14027 D97 3.14009 0.00000 -0.00007 0.00010 0.00003 3.14012 D98 -0.00270 0.00000 -0.00001 0.00001 0.00000 -0.00269 D99 -0.00049 0.00000 -0.00003 0.00006 0.00002 -0.00047 D100 3.13991 0.00000 0.00003 -0.00004 -0.00001 3.13990 D101 -3.13048 0.00000 0.00004 0.00006 0.00010 -3.13037 D102 0.02374 0.00000 0.00016 0.00004 0.00020 0.02394 D103 0.00766 0.00000 0.00002 0.00007 0.00009 0.00774 D104 -3.12131 0.00000 0.00014 0.00004 0.00018 -3.12113 D105 3.13164 -0.00000 -0.00003 -0.00006 -0.00009 3.13155 D106 -0.00692 -0.00000 -0.00002 -0.00008 -0.00010 -0.00702 D107 -0.00658 -0.00000 -0.00001 -0.00007 -0.00008 -0.00666 D108 3.13804 -0.00000 0.00000 -0.00009 -0.00008 3.13796 D109 -0.00352 -0.00000 -0.00001 -0.00003 -0.00004 -0.00356 D110 -3.13936 0.00000 0.00004 -0.00003 0.00001 -3.13935 D111 3.12562 -0.00000 -0.00013 -0.00000 -0.00013 3.12549 D112 -0.01022 -0.00000 -0.00007 -0.00001 -0.00008 -0.01031 D113 0.00139 0.00000 -0.00001 0.00003 0.00002 0.00141 D114 -3.13867 0.00000 -0.00000 0.00003 0.00003 -3.13864 D115 3.13990 0.00000 -0.00002 0.00005 0.00003 3.13992 D116 -0.00016 0.00000 -0.00002 0.00005 0.00003 -0.00013 D117 -0.00181 0.00000 -0.00000 -0.00001 -0.00002 -0.00182 D118 -3.14087 0.00000 0.00002 -0.00001 0.00001 -3.14087 D119 3.13408 -0.00000 -0.00006 -0.00001 -0.00006 3.13402 D120 -0.00499 -0.00000 -0.00003 -0.00000 -0.00004 -0.00503 D121 0.00286 -0.00000 0.00001 0.00001 0.00003 0.00289 D122 -3.14126 -0.00000 -0.00001 0.00001 0.00000 -3.14126 D123 -3.14025 -0.00000 0.00001 0.00001 0.00002 -3.14023 D124 -0.00119 -0.00000 -0.00001 0.00001 -0.00000 -0.00119 Item Value Threshold Converged? Maximum Force 0.000075 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.004316 0.000006 NO RMS Displacement 0.001035 0.000004 NO Predicted change in Energy=-1.106507D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.727125 -1.700069 2.610730 2 9 0 -3.550697 -0.945822 1.779242 3 9 0 -7.014538 -0.938268 -1.394855 4 8 0 -0.806491 0.242990 -1.275662 5 7 0 -2.092504 2.005635 0.742087 6 7 0 1.551777 -1.086051 0.246685 7 7 0 -1.819548 2.737966 -0.373490 8 7 0 -3.646352 3.559971 0.686962 9 7 0 8.629924 0.999079 -1.681654 10 6 0 -1.512952 -0.230596 -0.147995 11 6 0 -0.884005 -1.609075 0.252267 12 6 0 -1.344040 0.790523 1.012041 13 6 0 -3.002334 -0.425873 -0.477926 14 6 0 -0.803319 -2.555254 -0.956413 15 6 0 0.476935 -1.441027 0.878787 16 6 0 -3.950762 -0.773040 0.486448 17 6 0 -3.475613 -0.262387 -1.784487 18 6 0 2.650254 -0.988478 1.082553 19 6 0 -5.298938 -0.950518 0.214589 20 6 0 -4.820651 -0.431441 -2.110486 21 6 0 -3.191698 2.504387 1.345711 22 6 0 2.390768 -1.281824 2.400502 23 6 0 -5.712195 -0.772294 -1.100950 24 6 0 3.942682 -0.577488 0.508089 25 6 0 -2.779169 3.656041 -0.355216 26 6 0 5.135739 -0.629749 1.249680 27 6 0 3.991949 -0.114416 -0.818615 28 6 0 6.340367 -0.224840 0.691975 29 6 0 5.193031 0.291583 -1.385233 30 6 0 6.378816 0.241544 -0.633562 31 6 0 7.620595 0.659442 -1.212701 32 1 0 -1.549115 -2.039515 1.007381 33 1 0 -0.285138 1.041016 1.096496 34 1 0 -1.697342 0.384381 1.958206 35 1 0 -0.130770 -2.138290 -1.706475 36 1 0 -1.791742 -2.691867 -1.402234 37 1 0 -0.423055 -3.531538 -0.644483 38 1 0 -0.981835 1.201480 -1.347344 39 1 0 -2.756916 -0.001665 -2.551680 40 1 0 -5.997298 -1.214935 0.998388 41 1 0 -5.182102 -0.303061 -3.123966 42 1 0 -3.609497 2.070627 2.243228 43 1 0 3.069351 -1.267501 3.240534 44 1 0 -2.846888 4.419931 -1.117037 45 1 0 5.129130 -1.000867 2.269255 46 1 0 3.072535 -0.077449 -1.391251 47 1 0 7.256233 -0.270712 1.271263 48 1 0 5.221891 0.650127 -2.408605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422671 0.000000 3 F 8.749765 4.698206 0.000000 4 O 4.607764 4.275088 6.320556 0.000000 5 N 5.017407 3.451539 6.120418 2.971878 0.000000 6 N 2.577940 5.329506 8.723431 3.105691 4.804656 7 N 5.923451 4.604501 6.445603 2.839913 1.362103 8 N 7.106068 4.637284 5.992728 4.787386 2.198510 9 N 9.389579 12.811245 15.766571 9.475359 11.038937 10 C 3.845498 2.894512 5.685324 1.412445 2.475653 11 C 2.857686 3.143693 6.383292 2.402232 3.842723 12 C 3.612281 2.910813 6.398157 2.412951 1.452437 13 C 5.007218 2.380306 4.147419 2.430121 2.868528 14 C 3.974684 4.197876 6.433204 2.816398 5.034740 15 C 1.768989 4.156666 7.845023 3.020719 4.301184 16 C 5.220592 1.364266 3.599073 3.744835 3.352538 17 C 6.248829 3.629447 3.623895 2.763788 3.666127 18 C 2.557364 6.240111 9.977388 4.361969 5.619108 19 C 6.528151 2.346169 2.352390 4.881331 4.392985 20 C 7.394397 4.123997 2.362656 4.155150 4.638890 21 C 5.885142 3.495822 5.828952 4.204132 1.349572 22 C 1.728246 5.983300 10.148032 5.105067 5.801505 23 C 7.490138 3.605231 1.345372 5.012710 4.920959 24 C 4.002636 7.609352 11.127086 5.139027 6.568923 25 C 7.055412 5.131112 6.334578 4.048160 2.097480 26 C 4.736446 8.708301 12.438568 6.515299 7.710408 27 C 4.993374 8.020699 11.052310 4.833390 6.629553 28 C 6.112807 9.976729 13.535780 7.427519 8.723006 29 C 6.314960 9.380717 12.269367 6.000719 7.780904 30 C 6.799772 10.287210 13.466754 7.213940 8.761717 31 C 8.228356 11.675888 14.723212 8.437605 9.998886 32 H 2.804856 2.407958 6.070776 3.312643 4.090097 33 H 3.291068 3.882982 7.443737 2.556518 2.079102 34 H 3.263244 2.288317 6.423783 3.357307 2.064840 35 H 4.423379 5.026739 6.994528 2.512507 5.197689 36 H 4.840686 4.032913 5.509334 3.098407 5.172534 37 H 3.908146 4.726787 7.122904 3.846098 5.947262 38 H 5.196718 4.580993 6.401115 0.977030 2.499194 39 H 6.455509 4.503155 4.510301 2.343552 3.914026 40 H 6.932018 2.582249 2.615134 5.851609 5.068055 41 H 8.352085 5.207309 2.598295 4.781252 5.460958 42 H 5.758428 3.052492 5.820945 4.855892 2.135162 43 H 2.463694 6.787038 11.103154 6.140013 6.603060 44 H 8.007760 6.138004 6.793879 4.651368 3.139150 45 H 4.470251 8.693823 12.684569 7.024615 7.970150 46 H 4.914234 7.394140 10.123738 3.893955 5.963891 47 H 6.816633 10.839906 14.533022 8.471023 9.636423 48 H 7.135830 9.851062 12.380666 6.147415 8.078653 6 7 8 9 10 6 N 0.000000 7 N 5.135519 0.000000 8 N 6.985693 2.266597 0.000000 9 N 7.626692 10.673636 12.762268 0.000000 10 C 3.206265 2.992860 4.429103 10.331609 0.000000 11 C 2.491309 4.490387 5.876951 10.052730 1.567159 12 C 3.534550 2.436872 3.616098 10.333414 1.554638 13 C 4.658414 3.379315 4.202223 11.780870 1.537936 14 C 3.025307 5.421319 6.941145 10.106698 2.561475 15 C 1.296474 4.930114 6.484465 8.887137 2.545403 16 C 5.516647 4.196276 4.348316 12.888551 2.576758 17 C 5.484408 3.706154 4.554956 12.171520 2.555612 18 C 1.383780 5.998798 7.777669 6.880966 4.406916 19 C 6.852130 5.104597 4.826872 14.191895 3.870846 20 C 6.825878 4.697756 5.013588 13.533228 3.851309 21 C 6.049764 2.212014 1.324734 12.295594 3.539700 22 C 2.319733 6.448296 7.926287 7.797024 4.779012 23 C 7.394582 5.291864 5.121802 14.462758 4.339954 24 C 2.458332 6.706170 8.645462 5.408399 5.505881 25 C 6.450334 1.328182 1.359180 11.789245 4.092944 26 C 3.749532 7.896341 9.746565 4.843050 6.805726 27 C 2.834322 6.489047 8.608806 4.847218 5.546816 28 C 4.885751 8.746294 10.679859 3.517693 7.898114 29 C 4.221346 7.495644 9.649406 3.521456 6.839125 30 C 5.083075 8.573969 10.642356 2.596121 7.920776 31 C 6.481289 9.702621 11.788379 1.163622 9.238368 32 H 3.332159 4.980388 5.987931 10.957957 2.146716 33 H 2.936128 2.719359 4.220262 9.337999 2.161777 34 H 3.955786 3.315284 3.936886 10.967172 2.201881 35 H 2.784422 5.329793 7.110417 9.305561 2.824638 36 H 4.059150 5.526498 6.847613 11.059489 2.776454 37 H 3.267193 6.428866 7.902652 10.176377 3.511495 38 H 3.767348 2.002734 4.098845 9.619701 1.941999 39 H 5.250864 3.623361 4.895421 11.463794 2.716166 40 H 7.587503 5.912789 5.331384 15.034631 4.732070 41 H 7.570963 5.302804 5.639567 13.948043 4.724861 42 H 6.370992 3.239826 2.154407 12.897920 3.925440 43 H 3.361411 7.280541 8.655974 7.764361 5.792650 44 H 7.178010 2.106489 2.152461 11.989089 4.934149 45 H 4.110414 8.321485 10.015688 5.644912 7.110110 46 H 2.452105 5.735406 7.917906 5.668141 4.753507 47 H 5.852808 9.701916 11.570735 3.495585 8.883383 48 H 4.851250 7.621197 9.833385 3.502130 7.158501 11 12 13 14 15 11 C 0.000000 12 C 2.558702 0.000000 13 C 2.533864 2.539598 0.000000 14 C 1.537099 3.919363 3.098206 0.000000 15 C 1.507623 2.883318 3.869951 2.499703 0.000000 16 C 3.187286 3.084798 1.396444 3.894166 4.494957 17 C 3.560669 3.670530 1.399222 3.617195 4.909670 18 C 3.683137 4.373122 5.890956 4.305733 2.229267 19 C 4.463939 4.394130 2.455447 4.914978 5.834593 20 C 4.739895 4.830134 2.443678 4.688435 6.165991 21 C 4.841656 2.542146 3.456578 6.050132 5.407696 22 C 3.930159 4.491240 6.172808 4.805487 2.450249 23 C 5.083583 5.097833 2.802055 5.224643 6.532373 24 C 4.942320 5.484054 7.016300 5.346106 3.590894 25 C 5.628688 3.484277 4.089851 6.545656 6.172932 26 C 6.179905 6.637859 8.321924 6.621694 4.743436 27 C 5.211116 5.713405 7.009499 5.382498 4.122669 28 C 7.368922 7.757803 9.417810 7.692871 5.991147 29 C 6.574517 6.980627 8.276591 6.651660 5.510833 30 C 7.547056 7.915294 9.406149 7.714232 6.320636 31 C 8.923033 9.237496 10.703477 9.020104 7.734220 32 H 1.094462 2.837462 2.630935 2.163027 2.116508 33 H 2.845057 1.091399 3.466081 4.173261 2.605512 34 H 2.746928 1.088578 2.879975 4.235061 3.037226 35 H 2.164278 4.176158 3.561963 1.090309 2.745735 36 H 2.175730 4.261010 2.730313 1.092886 3.451747 37 H 2.170830 4.719375 4.040493 1.093176 2.738717 38 H 3.235358 2.422142 2.736161 3.781235 3.750535 39 H 3.735462 3.914574 2.130878 3.589183 4.929266 40 H 5.182452 5.067037 3.431025 5.709214 6.479284 41 H 5.619453 5.747452 3.430452 5.379999 7.024365 42 H 4.993239 2.878678 3.742437 6.285787 5.558088 43 H 4.967438 5.355339 7.169424 5.854079 3.511207 44 H 6.486665 4.468125 4.890240 7.270157 7.027229 45 H 6.371496 6.833125 8.602228 6.929286 4.875455 46 H 4.549861 5.102482 6.153015 4.620697 3.708039 47 H 8.312223 8.669377 10.407782 8.668221 6.890758 48 H 7.033222 7.404862 8.516054 6.977570 6.139583 16 17 18 19 20 16 C 0.000000 17 C 2.375642 0.000000 18 C 6.631377 6.802453 0.000000 19 C 1.386717 2.791835 7.996527 0.000000 20 C 2.759975 1.394267 8.143722 2.429850 0.000000 21 C 3.472180 4.187336 6.811590 4.201936 4.818493 22 C 6.643604 7.277899 1.374909 8.001223 8.548493 23 C 2.371176 2.393643 8.645517 1.390391 1.389314 24 C 7.895896 7.770862 1.472852 9.253801 9.147364 25 C 4.658088 4.228703 7.288166 5.281506 4.894501 26 C 9.119624 9.137642 2.516795 10.490795 10.509983 27 C 8.076115 7.531221 2.485673 9.385476 8.912427 28 C 10.307769 10.123623 3.788487 11.671672 11.509335 29 C 9.393911 8.695497 3.767524 10.685675 10.065912 30 C 10.439539 9.934201 4.284878 11.769040 11.316460 31 C 11.782844 11.149105 5.717353 13.097460 12.521208 32 H 2.764640 3.829374 4.329553 3.984420 4.796868 33 H 4.135185 4.491998 3.568693 5.466457 5.746628 34 H 2.929778 4.193842 4.642532 4.218252 5.193735 35 H 4.611416 3.835762 4.103028 5.640146 5.007149 36 H 3.451143 2.980590 5.367218 4.236371 3.845184 37 H 4.618770 4.615742 4.346841 5.583360 5.576614 38 H 4.009494 2.924539 4.887983 5.070316 4.240911 39 H 3.354178 1.083091 6.589304 3.874847 2.153686 40 H 2.155380 3.874356 8.650926 1.082573 3.415180 41 H 3.843457 2.169784 8.916860 3.402763 1.083637 42 H 3.359938 4.656540 7.063269 4.012095 5.165469 43 H 7.557213 8.312499 2.215938 8.904217 9.569981 44 H 5.545868 4.771256 8.019206 6.052066 5.330900 45 H 9.256066 9.540429 2.748317 10.628678 10.885979 46 H 7.303170 6.562551 2.669831 8.568695 7.933788 47 H 11.245666 11.158414 4.665388 12.617885 12.542455 48 H 9.723389 8.767485 4.635357 10.960432 10.105015 21 22 23 24 25 21 C 0.000000 22 C 6.827291 0.000000 23 C 4.803716 8.841821 0.000000 24 C 7.816581 2.546714 9.789975 0.000000 25 C 2.095146 7.661902 5.363666 7.990704 0.000000 26 C 8.898215 3.047041 11.100606 1.405728 9.142727 27 C 7.946523 3.780124 9.730516 1.406061 7.763963 28 C 9.936615 4.431209 12.197481 2.430446 9.966132 29 C 9.091657 4.965892 10.960684 2.429676 8.714154 30 C 10.031586 5.237435 12.142441 2.812282 9.777779 31 C 11.262991 6.646415 13.409908 4.244780 10.856794 32 H 4.843510 4.247066 4.835508 5.704968 5.984067 33 H 3.263686 3.775778 6.129421 4.565112 3.894356 34 H 2.665084 4.436723 5.178357 5.902364 4.150425 35 H 6.343466 4.894789 5.777968 4.892179 6.512618 36 H 6.042527 5.826013 4.375556 6.403402 6.509010 37 H 6.932435 4.717070 5.983043 5.395785 7.569429 38 H 3.719355 5.620285 5.131549 5.555019 3.199937 39 H 4.653921 7.256830 3.381148 7.387718 4.266587 40 H 4.671764 8.504708 2.164355 9.972459 5.992913 41 H 5.641053 9.424760 2.143309 9.824908 5.395791 42 H 1.080852 6.875089 4.866936 8.188933 3.155138 43 H 7.551041 1.079968 9.808632 2.950437 8.448424 44 H 3.139002 8.503890 5.930383 8.585657 1.080965 45 H 9.076118 2.755864 11.355389 2.165321 9.545462 46 H 7.307356 4.036424 8.816948 2.148182 7.018174 47 H 10.810457 5.096104 13.193146 3.414113 10.898354 48 H 9.397960 5.905524 11.103490 3.413286 8.790273 26 27 28 29 30 26 C 0.000000 27 C 2.419022 0.000000 28 C 1.387845 2.794484 0.000000 29 C 2.791935 1.388700 2.428553 0.000000 30 C 2.418882 2.420348 1.405718 1.404849 0.000000 31 C 3.728249 3.731116 2.459416 2.461332 1.432500 32 H 6.836185 6.143588 8.101633 7.524304 8.411184 33 H 5.674578 4.826609 6.757467 6.060608 6.931129 34 H 6.944167 6.350399 8.159611 7.659271 8.483042 35 H 6.225003 4.677732 7.161667 5.860916 7.013520 36 H 7.699024 6.358849 8.752322 7.595283 8.715146 37 H 6.550452 5.585634 7.646192 6.834134 7.778285 38 H 6.893667 5.172008 7.733554 6.241660 7.457221 39 H 8.782871 6.968746 9.660832 8.040413 9.338090 40 H 11.151238 10.212625 12.381121 11.540135 12.567927 41 H 11.211304 9.461155 12.138155 10.536611 11.838646 42 H 9.206428 8.481231 10.328376 9.685826 10.554045 43 H 2.939420 4.319431 4.275727 5.323390 5.313982 44 H 9.737708 8.210911 10.452373 9.041874 10.139344 45 H 1.085037 3.407920 2.134742 3.876828 3.395828 46 H 3.396522 1.083790 3.878180 2.152376 3.406955 47 H 2.150783 3.879119 1.084661 3.410271 2.158848 48 H 3.876668 2.150663 3.410302 1.084748 2.157822 31 32 33 34 35 31 C 0.000000 32 H 9.813089 0.000000 33 H 8.244914 3.330954 0.000000 34 H 9.846535 2.607932 1.779897 0.000000 35 H 8.255591 3.063736 4.241281 4.716769 0.000000 36 H 9.992962 2.508123 4.737925 4.556839 1.777031 37 H 9.087766 2.494555 4.894720 4.871573 1.776063 38 H 8.620542 4.046057 2.546269 3.479405 3.465162 39 H 10.484401 4.275340 4.528361 4.648742 3.489438 40 H 13.922974 4.523975 6.142289 4.687077 6.525720 41 H 12.980308 5.769046 6.602961 6.200371 5.558174 42 H 11.834266 4.760856 3.664212 2.565346 6.739190 43 H 6.652686 5.187794 4.602038 5.205232 5.955833 44 H 11.122888 6.922558 4.783237 5.202331 7.122850 45 H 4.592171 6.875324 5.904148 6.972545 6.690793 46 H 4.610828 5.564422 4.325947 5.846698 3.821988 47 H 2.677316 8.985124 7.656596 9.003751 8.180623 48 H 2.680309 8.046718 6.539564 8.186297 6.076120 36 37 38 39 40 36 H 0.000000 37 H 1.775539 0.000000 38 H 3.977074 4.817438 0.000000 39 H 3.080581 4.641586 2.459450 0.000000 40 H 5.062709 6.256027 6.041224 4.957326 0.000000 41 H 4.490578 6.262542 4.802319 2.509956 4.299983 42 H 6.266976 7.062333 4.533457 5.292677 4.248075 43 H 6.871269 5.693515 6.599742 8.312489 9.339920 44 H 7.195301 8.326112 3.726915 4.649388 6.793513 45 H 8.014848 6.761725 7.434650 9.296750 11.200819 46 H 5.522363 4.970668 4.251530 5.944312 9.448075 47 H 9.740402 8.560054 8.768707 10.721494 13.289925 48 H 7.834077 7.243195 6.317950 8.006664 11.872501 41 42 43 44 45 41 H 0.000000 42 H 6.075711 0.000000 43 H 10.465346 7.532909 0.000000 44 H 5.638053 4.170394 9.291781 0.000000 45 H 11.657413 9.262740 2.292852 10.221003 0.000000 46 H 8.437549 7.904000 4.782224 7.439166 4.299022 47 H 13.192091 11.157538 4.733033 11.392066 2.460423 48 H 10.472028 10.082202 6.342200 8.999154 4.961529 46 47 48 46 H 0.000000 47 H 4.962828 0.000000 48 H 2.486787 4.304407 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2820773 0.0625814 0.0598445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5503346830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4915334082 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= -0.000060 0.000087 0.000137 Rot= 1.000000 0.000018 -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. SCF Done: E(RB3LYP) = -1795.48334066 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000012063 0.000007100 -0.000003132 2 9 0.000026956 0.000001288 -0.000004127 3 9 0.000006326 0.000002564 -0.000000558 4 8 0.000016254 -0.000009774 0.000021850 5 7 -0.000020123 -0.000019173 -0.000013545 6 7 0.000003697 -0.000002672 -0.000017368 7 7 -0.000013968 -0.000007729 0.000007701 8 7 0.000019129 0.000002479 -0.000024955 9 7 0.000000651 0.000000534 -0.000000355 10 6 -0.000016913 0.000004388 -0.000015699 11 6 -0.000016562 -0.000009947 -0.000023867 12 6 0.000004992 0.000001967 0.000017834 13 6 -0.000002216 -0.000001940 0.000005452 14 6 -0.000002834 0.000024851 0.000003550 15 6 0.000001267 -0.000005924 0.000030814 16 6 0.000007923 0.000012380 -0.000000150 17 6 -0.000000301 -0.000000545 -0.000004674 18 6 -0.000003661 -0.000013924 0.000014930 19 6 -0.000014897 -0.000001765 -0.000008967 20 6 0.000006758 0.000002290 -0.000003309 21 6 0.000013740 -0.000004720 -0.000004929 22 6 -0.000006391 0.000010291 -0.000005428 23 6 -0.000007414 -0.000006451 0.000013200 24 6 0.000007036 0.000003137 -0.000002468 25 6 -0.000010465 0.000014688 0.000019479 26 6 -0.000000486 -0.000003267 -0.000002506 27 6 0.000003524 0.000006425 0.000003536 28 6 -0.000000565 0.000001845 -0.000001002 29 6 -0.000005913 -0.000002701 0.000002289 30 6 -0.000000183 -0.000001301 0.000002838 31 6 0.000003009 -0.000002025 -0.000000778 32 1 -0.000006656 -0.000007144 0.000010138 33 1 0.000013770 -0.000009943 -0.000006792 34 1 -0.000013031 0.000009217 0.000006046 35 1 -0.000001204 -0.000008639 0.000002724 36 1 0.000002689 -0.000004989 -0.000001171 37 1 0.000001970 -0.000003940 -0.000001839 38 1 -0.000012859 0.000022742 -0.000018278 39 1 0.000005371 0.000003568 -0.000003928 40 1 0.000000912 0.000000055 0.000003462 41 1 0.000002254 -0.000000128 -0.000001659 42 1 -0.000000286 0.000002130 0.000004249 43 1 -0.000000999 0.000002019 0.000000930 44 1 -0.000001544 0.000000468 -0.000000427 45 1 -0.000000544 -0.000003980 0.000000449 46 1 -0.000000794 -0.000002697 0.000000036 47 1 -0.000000146 -0.000000927 0.000000456 48 1 0.000000661 -0.000000181 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030814 RMS 0.000009388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053944 RMS 0.000008054 Search for a local minimum. Step number 15 out of a maximum of 200 All quantities printed in internal units (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= -1.11D-07 DEPred=-1.11D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.62D-03 DXMaxT set to 2.01D-01 ITU= 0 0 0 1 1 1 1 1 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00182 0.00241 0.00384 0.00442 0.00513 Eigenvalues --- 0.00676 0.00967 0.01271 0.01337 0.01436 Eigenvalues --- 0.01718 0.01734 0.01772 0.01832 0.01993 Eigenvalues --- 0.02020 0.02083 0.02089 0.02103 0.02128 Eigenvalues --- 0.02130 0.02144 0.02160 0.02162 0.02167 Eigenvalues --- 0.02193 0.02198 0.02227 0.02237 0.02242 Eigenvalues --- 0.02340 0.02369 0.02448 0.02483 0.02766 Eigenvalues --- 0.03214 0.04138 0.04570 0.04807 0.05038 Eigenvalues --- 0.05576 0.05628 0.05646 0.05867 0.06442 Eigenvalues --- 0.06831 0.07714 0.08202 0.09333 0.12896 Eigenvalues --- 0.15582 0.15931 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16006 0.16010 Eigenvalues --- 0.16018 0.16066 0.16135 0.16689 0.17359 Eigenvalues --- 0.18181 0.19559 0.20737 0.22032 0.22449 Eigenvalues --- 0.22960 0.23285 0.23517 0.23707 0.23921 Eigenvalues --- 0.24299 0.24716 0.24783 0.24898 0.24996 Eigenvalues --- 0.25006 0.25048 0.25185 0.25614 0.25749 Eigenvalues --- 0.27132 0.28241 0.28540 0.28757 0.30617 Eigenvalues --- 0.32122 0.32241 0.33508 0.34352 0.34426 Eigenvalues --- 0.34505 0.34602 0.34805 0.34909 0.35376 Eigenvalues --- 0.35394 0.35428 0.35442 0.35538 0.35566 Eigenvalues --- 0.35649 0.35827 0.35878 0.35931 0.36038 Eigenvalues --- 0.37185 0.40613 0.41107 0.41853 0.42549 Eigenvalues --- 0.43549 0.44321 0.44694 0.44772 0.45666 Eigenvalues --- 0.46082 0.46533 0.46607 0.47037 0.47187 Eigenvalues --- 0.47575 0.47656 0.48127 0.49170 0.50300 Eigenvalues --- 0.52138 0.52578 0.54189 0.55986 0.57239 Eigenvalues --- 0.60895 0.65201 1.25393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.28519611D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.13164 -0.66389 -0.31037 -0.12482 -0.10314 RFO-DIIS coefs: 0.11137 -0.05258 -0.01547 0.01997 0.00729 Iteration 1 RMS(Cart)= 0.00147252 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34290 -0.00000 0.00001 -0.00001 0.00000 3.34291 R2 3.26591 -0.00001 0.00010 -0.00008 0.00001 3.26593 R3 2.57809 0.00000 0.00006 -0.00002 0.00004 2.57813 R4 2.54238 -0.00001 -0.00001 -0.00001 -0.00002 2.54237 R5 2.66913 0.00000 -0.00007 0.00005 -0.00002 2.66911 R6 1.84632 0.00003 -0.00008 0.00010 0.00002 1.84634 R7 2.57400 -0.00001 -0.00004 0.00003 -0.00001 2.57399 R8 2.74471 -0.00000 -0.00011 0.00006 -0.00006 2.74465 R9 2.55032 -0.00001 -0.00003 0.00000 -0.00003 2.55029 R10 2.44998 0.00001 -0.00002 0.00004 0.00001 2.44999 R11 2.61496 0.00001 0.00003 -0.00000 0.00003 2.61499 R12 2.50990 0.00000 -0.00000 -0.00000 -0.00000 2.50990 R13 2.50338 0.00001 0.00001 -0.00000 0.00001 2.50339 R14 2.56848 -0.00003 0.00008 -0.00010 -0.00002 2.56846 R15 2.19893 0.00000 -0.00000 0.00000 -0.00000 2.19893 R16 2.96150 0.00001 -0.00001 0.00005 0.00004 2.96154 R17 2.93784 -0.00000 0.00014 -0.00009 0.00005 2.93789 R18 2.90628 -0.00003 0.00025 -0.00029 -0.00004 2.90624 R19 2.90470 -0.00001 0.00002 -0.00004 -0.00002 2.90467 R20 2.84899 0.00002 -0.00005 0.00009 0.00004 2.84903 R21 2.06823 0.00001 0.00000 0.00003 0.00003 2.06827 R22 2.06244 0.00001 -0.00002 0.00005 0.00003 2.06247 R23 2.05711 0.00001 -0.00002 0.00003 0.00001 2.05713 R24 2.63890 -0.00003 -0.00005 -0.00005 -0.00010 2.63880 R25 2.64415 -0.00000 0.00004 -0.00003 0.00000 2.64415 R26 2.06039 -0.00001 0.00001 -0.00003 -0.00002 2.06037 R27 2.06525 -0.00000 -0.00001 0.00001 -0.00000 2.06525 R28 2.06580 0.00000 -0.00003 0.00004 0.00000 2.06581 R29 2.62052 0.00001 0.00002 0.00000 0.00003 2.62054 R30 2.63478 -0.00000 -0.00003 0.00001 -0.00002 2.63476 R31 2.04675 0.00001 -0.00001 0.00002 0.00002 2.04676 R32 2.59820 -0.00001 -0.00001 -0.00002 -0.00003 2.59817 R33 2.78329 0.00001 -0.00004 0.00003 -0.00001 2.78328 R34 2.62746 -0.00000 -0.00004 0.00002 -0.00002 2.62744 R35 2.04577 0.00000 -0.00000 0.00001 0.00000 2.04577 R36 2.62542 0.00002 0.00002 0.00004 0.00006 2.62549 R37 2.04778 0.00000 -0.00000 0.00000 -0.00000 2.04778 R38 2.04251 0.00000 -0.00001 0.00001 0.00001 2.04252 R39 2.04084 0.00000 0.00001 0.00000 0.00001 2.04085 R40 2.65644 -0.00000 -0.00002 0.00000 -0.00002 2.65642 R41 2.65707 -0.00000 0.00002 -0.00002 -0.00001 2.65706 R42 2.04273 0.00000 -0.00001 0.00001 -0.00000 2.04273 R43 2.62265 0.00000 0.00002 -0.00000 0.00001 2.62266 R44 2.05042 0.00000 0.00000 0.00000 0.00001 2.05043 R45 2.62426 -0.00000 -0.00000 -0.00001 -0.00001 2.62425 R46 2.04807 0.00000 0.00001 0.00000 0.00001 2.04808 R47 2.65642 -0.00000 -0.00001 0.00000 -0.00001 2.65641 R48 2.04971 0.00000 -0.00000 0.00000 -0.00000 2.04971 R49 2.65478 0.00000 0.00001 0.00000 0.00001 2.65479 R50 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R51 2.70703 0.00000 0.00001 0.00000 0.00001 2.70704 A1 1.55241 0.00000 -0.00000 0.00001 0.00001 1.55242 A2 1.87312 0.00002 -0.00012 0.00021 0.00010 1.87322 A3 2.09296 0.00001 -0.00009 0.00011 0.00002 2.09298 A4 1.90799 -0.00001 0.00004 -0.00005 -0.00001 1.90798 A5 2.27281 0.00000 0.00015 -0.00007 0.00008 2.27290 A6 1.96375 -0.00001 -0.00002 -0.00002 -0.00004 1.96371 A7 1.78808 0.00001 -0.00002 0.00004 0.00003 1.78811 A8 1.79122 0.00001 -0.00004 0.00006 0.00002 1.79123 A9 1.87350 0.00001 0.00003 0.00008 0.00011 1.87361 A10 1.89775 -0.00000 -0.00008 0.00011 0.00003 1.89778 A11 1.93443 0.00001 -0.00009 0.00014 0.00005 1.93448 A12 1.92150 -0.00000 0.00015 -0.00013 0.00003 1.92153 A13 1.90897 -0.00001 0.00002 -0.00015 -0.00012 1.90885 A14 1.92697 -0.00000 -0.00003 -0.00005 -0.00008 1.92689 A15 1.94087 0.00000 0.00010 -0.00006 0.00004 1.94090 A16 1.95021 0.00000 -0.00020 0.00014 -0.00006 1.95015 A17 1.85278 -0.00000 -0.00012 0.00009 -0.00003 1.85275 A18 1.92624 -0.00000 0.00015 -0.00010 0.00005 1.92629 A19 1.90957 0.00000 -0.00001 0.00001 -0.00000 1.90957 A20 1.88147 -0.00000 0.00008 -0.00007 0.00000 1.88147 A21 1.93352 -0.00001 0.00008 -0.00005 0.00003 1.93355 A22 1.89900 0.00001 -0.00011 0.00018 0.00007 1.89907 A23 1.88224 -0.00001 0.00021 -0.00026 -0.00005 1.88218 A24 1.89010 -0.00001 0.00011 -0.00019 -0.00008 1.89002 A25 1.94791 0.00001 -0.00014 0.00018 0.00004 1.94796 A26 1.91056 0.00000 -0.00016 0.00015 -0.00001 1.91055 A27 2.14260 -0.00005 0.00022 -0.00034 -0.00012 2.14247 A28 2.10953 0.00003 -0.00014 0.00021 0.00007 2.10960 A29 2.03105 0.00002 -0.00008 0.00013 0.00005 2.03111 A30 1.91550 0.00001 -0.00006 0.00007 0.00000 1.91551 A31 1.92863 0.00001 -0.00008 0.00010 0.00002 1.92865 A32 1.92157 0.00000 -0.00000 0.00001 0.00000 1.92157 A33 1.90187 -0.00000 0.00001 0.00000 0.00001 1.90188 A34 1.89997 -0.00001 0.00005 -0.00010 -0.00005 1.89992 A35 1.89586 -0.00000 0.00009 -0.00009 0.00000 1.89586 A36 1.98252 -0.00000 0.00002 -0.00002 0.00000 1.98252 A37 2.11556 0.00001 0.00009 0.00001 0.00010 2.11566 A38 2.18498 -0.00001 -0.00011 0.00001 -0.00010 2.18488 A39 2.07914 -0.00004 0.00012 -0.00022 -0.00010 2.07905 A40 2.04279 0.00003 -0.00015 0.00023 0.00007 2.04286 A41 2.16124 0.00000 0.00003 -0.00001 0.00002 2.16126 A42 2.12995 -0.00002 0.00007 -0.00012 -0.00006 2.12989 A43 2.05455 0.00001 0.00002 0.00002 0.00004 2.05459 A44 2.09867 0.00001 -0.00008 0.00011 0.00002 2.09869 A45 1.99782 0.00000 0.00004 0.00000 0.00005 1.99786 A46 2.07220 0.00000 -0.00000 0.00002 0.00001 2.07221 A47 2.21308 -0.00000 -0.00004 -0.00002 -0.00006 2.21301 A48 2.04659 -0.00001 0.00004 -0.00008 -0.00004 2.04655 A49 2.11354 0.00000 -0.00007 0.00004 -0.00003 2.11351 A50 2.12305 0.00001 0.00003 0.00004 0.00007 2.12312 A51 2.07020 0.00000 -0.00001 0.00002 0.00002 2.07022 A52 2.12479 -0.00000 0.00005 -0.00006 -0.00001 2.12478 A53 2.08819 0.00000 -0.00004 0.00003 -0.00001 2.08818 A54 1.93007 0.00000 0.00001 -0.00001 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1.05760 -0.00000 -0.00016 0.00025 0.00009 1.05769 D62 -1.03668 0.00000 -0.00022 0.00030 0.00007 -1.03660 D63 1.88257 -0.00001 -0.00049 -0.00049 -0.00098 1.88159 D64 -1.24066 -0.00001 -0.00046 -0.00038 -0.00085 -1.24151 D65 -2.23139 -0.00000 -0.00039 -0.00054 -0.00093 -2.23232 D66 0.92857 -0.00000 -0.00037 -0.00043 -0.00080 0.92776 D67 -0.14678 -0.00000 -0.00027 -0.00063 -0.00090 -0.14768 D68 3.01317 -0.00000 -0.00025 -0.00053 -0.00077 3.01240 D69 0.00261 -0.00000 0.00014 -0.00013 0.00001 0.00262 D70 3.13792 0.00000 -0.00004 0.00012 0.00009 3.13801 D71 -3.14087 -0.00000 0.00002 -0.00007 -0.00005 -3.14092 D72 -0.00556 0.00000 -0.00015 0.00018 0.00003 -0.00553 D73 -3.13993 -0.00000 0.00001 -0.00008 -0.00007 -3.13999 D74 0.00745 -0.00000 -0.00004 -0.00007 -0.00011 0.00735 D75 0.00352 -0.00000 0.00012 -0.00014 -0.00001 0.00351 D76 -3.13229 -0.00000 0.00008 -0.00013 -0.00005 -3.13234 D77 3.13889 0.00000 -0.00008 0.00014 0.00006 3.13895 D78 -0.00053 0.00000 -0.00008 0.00013 0.00005 -0.00048 D79 0.00346 -0.00000 0.00009 -0.00011 -0.00002 0.00344 D80 -3.13596 -0.00000 0.00009 -0.00012 -0.00003 -3.13598 D81 0.00039 0.00000 -0.00004 0.00002 -0.00002 0.00037 D82 3.14096 0.00000 -0.00001 0.00002 0.00001 3.14098 D83 3.13605 0.00000 0.00001 0.00001 0.00002 3.13608 D84 -0.00656 0.00000 0.00004 0.00002 0.00005 -0.00650 D85 0.00426 0.00000 -0.00014 0.00027 0.00013 0.00440 D86 -3.12817 0.00000 0.00016 0.00024 0.00041 -3.12777 D87 3.13093 -0.00000 -0.00018 0.00000 -0.00017 3.13076 D88 -0.00150 -0.00000 0.00013 -0.00003 0.00010 -0.00141 D89 -2.98866 0.00001 0.00285 0.00007 0.00292 -2.98574 D90 0.15643 0.00001 0.00284 0.00013 0.00297 0.15940 D91 0.16842 0.00001 0.00289 0.00035 0.00324 0.17166 D92 -2.96967 0.00001 0.00288 0.00041 0.00329 -2.96638 D93 3.14123 0.00000 -0.00006 0.00007 0.00000 3.14124 D94 0.00086 -0.00000 0.00001 -0.00002 -0.00002 0.00084 D95 -0.00254 0.00000 -0.00006 0.00007 0.00001 -0.00253 D96 3.14027 0.00000 0.00000 -0.00001 -0.00001 3.14026 D97 3.14012 -0.00000 0.00004 -0.00002 0.00001 3.14014 D98 -0.00269 0.00000 -0.00003 0.00006 0.00003 -0.00266 D99 -0.00047 -0.00000 0.00001 -0.00003 -0.00002 -0.00049 D100 3.13990 0.00000 -0.00006 0.00006 0.00000 3.13990 D101 -3.13037 0.00000 0.00017 0.00008 0.00025 -3.13013 D102 0.02394 0.00000 0.00037 0.00010 0.00047 0.02441 D103 0.00774 0.00000 0.00017 0.00002 0.00019 0.00794 D104 -3.12113 0.00000 0.00038 0.00004 0.00042 -3.12071 D105 3.13155 -0.00000 -0.00014 -0.00008 -0.00022 3.13133 D106 -0.00702 -0.00000 -0.00015 -0.00010 -0.00025 -0.00727 D107 -0.00666 -0.00000 -0.00015 -0.00002 -0.00017 -0.00683 D108 3.13796 -0.00000 -0.00016 -0.00005 -0.00020 3.13776 D109 -0.00356 -0.00000 -0.00009 -0.00000 -0.00009 -0.00364 D110 -3.13935 0.00000 0.00002 0.00001 0.00003 -3.13932 D111 3.12549 -0.00000 -0.00029 -0.00002 -0.00031 3.12518 D112 -0.01031 -0.00000 -0.00018 -0.00001 -0.00020 -0.01050 D113 0.00141 0.00000 0.00003 -0.00000 0.00003 0.00145 D114 -3.13864 0.00000 0.00004 0.00001 0.00006 -3.13859 D115 3.13992 0.00000 0.00004 0.00003 0.00007 3.13999 D116 -0.00013 0.00000 0.00005 0.00004 0.00009 -0.00004 D117 -0.00182 -0.00000 -0.00003 -0.00002 -0.00005 -0.00188 D118 -3.14087 -0.00000 0.00003 -0.00003 0.00000 -3.14086 D119 3.13402 -0.00000 -0.00013 -0.00003 -0.00017 3.13385 D120 -0.00503 -0.00000 -0.00007 -0.00004 -0.00011 -0.00514 D121 0.00289 0.00000 0.00006 0.00002 0.00008 0.00297 D122 -3.14126 0.00000 -0.00001 0.00003 0.00002 -3.14124 D123 -3.14023 0.00000 0.00005 0.00001 0.00006 -3.14017 D124 -0.00119 -0.00000 -0.00001 0.00001 0.00000 -0.00119 Item Value Threshold Converged? Maximum Force 0.000054 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.009604 0.000006 NO RMS Displacement 0.001473 0.000004 NO Predicted change in Energy=-1.136859D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726821 -1.697649 2.611301 2 9 0 -3.550169 -0.945711 1.779066 3 9 0 -7.014289 -0.939718 -1.394836 4 8 0 -0.806471 0.243216 -1.275828 5 7 0 -2.093264 2.005750 0.741715 6 7 0 1.551927 -1.086250 0.246723 7 7 0 -1.820495 2.738144 -0.373856 8 7 0 -3.646733 3.560474 0.687252 9 7 0 8.630344 0.998060 -1.681628 10 6 0 -1.512942 -0.230381 -0.148187 11 6 0 -0.883921 -1.608763 0.252373 12 6 0 -1.344424 0.790928 1.011776 13 6 0 -3.002248 -0.426007 -0.478164 14 6 0 -0.803039 -2.555178 -0.956095 15 6 0 0.476937 -1.440412 0.879042 16 6 0 -3.950493 -0.773241 0.486289 17 6 0 -3.475575 -0.262872 -1.784754 18 6 0 2.650280 -0.987988 1.082695 19 6 0 -5.298649 -0.951177 0.214560 20 6 0 -4.820574 -0.432365 -2.110641 21 6 0 -3.192152 2.504676 1.345718 22 6 0 2.390550 -1.279791 2.400920 23 6 0 -5.711998 -0.773318 -1.100988 24 6 0 3.942829 -0.577579 0.508099 25 6 0 -2.779800 3.656537 -0.355121 26 6 0 5.136266 -0.632516 1.248866 27 6 0 3.991770 -0.112290 -0.817838 28 6 0 6.340985 -0.227837 0.691174 29 6 0 5.192931 0.293465 -1.384444 30 6 0 6.379101 0.240900 -0.633539 31 6 0 7.620965 0.658569 -1.212678 32 1 0 -1.549098 -2.039100 1.007514 33 1 0 -0.285574 1.041701 1.096219 34 1 0 -1.697630 0.384805 1.957991 35 1 0 -0.130342 -2.138392 -1.706109 36 1 0 -1.791376 -2.691889 -1.402071 37 1 0 -0.422814 -3.531398 -0.643912 38 1 0 -0.982373 1.201576 -1.348021 39 1 0 -2.756980 -0.002044 -2.552019 40 1 0 -5.996849 -1.215661 0.998482 41 1 0 -5.182109 -0.304279 -3.124129 42 1 0 -3.609786 2.070811 2.243265 43 1 0 3.069019 -1.264310 3.241027 44 1 0 -2.847608 4.420546 -1.116814 45 1 0 5.129846 -1.005759 2.267671 46 1 0 3.072052 -0.073457 -1.389875 47 1 0 7.257172 -0.275794 1.269785 48 1 0 5.221579 0.653783 -2.407199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421614 0.000000 3 F 8.749193 4.698278 0.000000 4 O 4.607354 4.274788 6.320641 0.000000 5 N 5.016313 3.451056 6.120222 2.972010 0.000000 6 N 2.577952 5.329091 8.723317 3.106072 4.805507 7 N 5.922520 4.604089 6.445507 2.840152 1.362095 8 N 7.104773 4.637573 5.993935 4.788003 2.198499 9 N 9.389449 12.810915 15.766794 9.475650 11.040100 10 C 3.845021 2.894183 5.685254 1.412435 2.475678 11 C 2.857784 3.143136 6.382972 2.402338 3.842742 12 C 3.611309 2.910320 6.397991 2.412989 1.452407 13 C 5.006778 2.380210 4.147368 2.430137 2.868414 14 C 3.975190 4.197406 6.432872 2.816602 5.034809 15 C 1.768992 4.156002 7.844723 3.020796 4.301259 16 C 5.219912 1.364287 3.599054 3.744746 3.352212 17 C 6.248521 3.629414 3.623900 2.763919 3.666125 18 C 2.557332 6.239574 9.977194 4.362066 5.619604 19 C 6.527471 2.346251 2.352383 4.881342 4.392698 20 C 7.394003 4.123988 2.362662 4.155279 4.638810 21 C 5.883842 3.495875 5.829512 4.204543 1.349556 22 C 1.728253 5.982513 10.147631 5.104799 5.801063 23 C 7.489584 3.605265 1.345362 5.012794 4.920772 24 C 4.002589 7.608935 11.127028 5.139256 6.569824 25 C 7.054315 5.131170 6.335413 4.048764 2.097494 26 C 4.736447 8.708235 12.438630 6.515912 7.712571 27 C 4.993219 8.019934 11.052190 4.833141 6.629173 28 C 6.112779 9.976662 13.535936 7.428130 8.725138 29 C 6.314796 9.380040 12.269355 6.000595 7.780817 30 C 6.799648 10.286842 13.466861 7.214221 8.762819 31 C 8.228231 11.675550 14.723395 8.437901 10.000040 32 H 2.805090 2.407297 6.070275 3.312720 4.089936 33 H 3.290053 3.882482 7.443587 2.556467 2.079137 34 H 3.262115 2.287834 6.423603 3.357350 2.064780 35 H 4.423687 5.026345 6.994458 2.512837 5.197962 36 H 4.841176 4.032632 5.508991 3.098519 5.172501 37 H 3.909055 4.726198 7.122376 3.846326 5.947300 38 H 5.196448 4.580730 6.400886 0.977039 2.499554 39 H 6.455372 4.503105 4.510320 2.343780 3.914134 40 H 6.931179 2.582330 2.615205 5.851566 5.067680 41 H 8.351772 5.207301 2.598292 4.781440 5.460947 42 H 5.756988 3.052612 5.821486 4.856202 2.135117 43 H 2.463783 6.786198 11.102688 6.139547 6.602198 44 H 8.006728 6.138113 6.794921 4.652054 3.139173 45 H 4.470282 8.693964 12.684571 7.025396 7.973146 46 H 4.914012 7.393026 10.123474 3.893101 5.962153 47 H 6.816657 10.840054 14.533258 8.471827 9.639240 48 H 7.135644 9.850216 12.380654 6.147028 8.077773 6 7 8 9 10 6 N 0.000000 7 N 5.136569 0.000000 8 N 6.986571 2.266566 0.000000 9 N 7.626721 10.675121 12.763392 0.000000 10 C 3.206539 2.992934 4.429628 10.331833 0.000000 11 C 2.491267 4.490538 5.877352 10.052718 1.567180 12 C 3.535245 2.436856 3.616120 10.334086 1.554665 13 C 4.658529 3.379241 4.203045 11.781064 1.537916 14 C 3.024961 5.421574 6.941785 10.106463 2.561514 15 C 1.296481 4.930343 6.484620 8.887138 2.545387 16 C 5.516521 4.196017 4.348993 12.888555 2.576609 17 C 5.484582 3.706213 4.556104 12.171847 2.555648 18 C 1.383793 5.999453 7.777998 6.880918 4.406978 19 C 6.851983 5.104397 4.827760 14.191966 3.870750 20 C 6.825944 4.697767 5.014865 13.533564 3.851292 21 C 6.050523 2.211986 1.324737 12.296590 3.540062 22 C 2.319765 6.447953 7.925504 7.796848 4.778751 23 C 7.394516 5.291774 5.122975 14.462976 4.339894 24 C 2.458348 6.707292 8.646214 5.408358 5.506060 25 C 6.451365 1.328180 1.359170 11.790611 4.093395 26 C 3.749353 7.898804 9.748725 4.843053 6.806279 27 C 2.834558 6.488799 8.608206 4.847204 5.546551 28 C 4.885640 8.748777 10.682033 3.517695 7.898652 29 C 4.221519 7.495725 9.649089 3.521446 6.838968 30 C 5.083089 8.575374 10.643374 2.596127 7.920986 31 C 6.481316 9.704093 11.789478 1.163622 9.238594 32 H 3.332129 4.980351 5.988144 10.957959 2.146722 33 H 2.937044 2.719380 4.220055 9.338733 2.161752 34 H 3.956269 3.315239 3.936833 10.967678 2.201942 35 H 2.783988 5.330301 7.111276 9.305243 2.824749 36 H 4.058852 5.526602 6.848333 11.059210 2.776467 37 H 3.266740 6.429121 7.903183 10.176076 3.511529 38 H 3.768293 2.003119 4.099457 9.620657 1.942062 39 H 5.251204 3.623538 4.896537 11.464246 2.716280 40 H 7.587220 5.912513 5.332108 15.034570 4.731917 41 H 7.571088 5.302903 5.640950 13.948503 4.724878 42 H 6.371538 3.239787 2.154446 12.898697 3.925721 43 H 3.361417 7.279723 8.654573 7.763967 5.792249 44 H 7.179132 2.106519 2.152436 11.990655 4.934642 45 H 4.110014 8.324766 10.018810 5.644975 7.110852 46 H 2.452546 5.733622 7.915932 5.668145 4.752746 47 H 5.852632 9.705123 11.573739 3.495589 8.884121 48 H 4.851532 7.620358 9.832163 3.502093 7.158119 11 12 13 14 15 11 C 0.000000 12 C 2.558764 0.000000 13 C 2.533753 2.539534 0.000000 14 C 1.537087 3.919443 3.098113 0.000000 15 C 1.507644 2.883376 3.869852 2.499754 0.000000 16 C 3.186955 3.084535 1.396392 3.893872 4.494609 17 C 3.560615 3.670542 1.399224 3.617153 4.909660 18 C 3.683120 4.373469 5.890940 4.305596 2.229256 19 C 4.463594 4.393902 2.455428 4.914648 5.834233 20 C 4.739724 4.830067 2.443631 4.688273 6.165873 21 C 4.841871 2.542155 3.457096 6.050481 5.407747 22 C 3.930222 4.490839 6.172548 4.805744 2.450271 23 C 5.083294 5.097679 2.802014 5.224356 6.532109 24 C 4.942293 5.484665 7.016394 5.345842 3.590890 25 C 5.629102 3.484311 4.090451 6.546308 6.173199 26 C 6.179701 6.639409 8.322300 6.620711 4.743291 27 C 5.211252 5.712990 7.009285 5.383029 4.122786 28 C 7.368770 7.759264 9.418207 7.692014 5.991051 29 C 6.574631 6.980426 8.276469 6.652060 5.510926 30 C 7.547025 7.915961 9.406307 7.713963 6.320621 31 C 8.923018 9.238177 10.703665 9.019858 7.734219 32 H 1.094480 2.837423 2.630770 2.163030 2.116542 33 H 2.845181 1.091413 3.466002 4.173403 2.605662 34 H 2.746920 1.088584 2.879982 4.235055 3.037152 35 H 2.164264 4.176339 3.562015 1.090299 2.745718 36 H 2.175735 4.261037 2.730208 1.092884 3.451799 37 H 2.170823 4.719446 4.040347 1.093177 2.738825 38 H 3.235577 2.422468 2.735977 3.781397 3.750933 39 H 3.735574 3.914685 2.130910 3.589339 4.929433 40 H 5.182011 5.066718 3.430987 5.708795 6.478787 41 H 5.619329 5.747435 3.430414 5.379886 7.024313 42 H 4.993321 2.878634 3.742911 6.285977 5.557976 43 H 4.967538 5.354629 7.169059 5.854485 3.511249 44 H 6.487165 4.468174 4.890896 7.270956 7.027579 45 H 6.371063 6.835315 8.602713 6.927661 4.875118 46 H 4.550151 5.101015 6.152449 4.622059 3.708258 47 H 8.311999 8.671327 10.408342 8.667013 6.890617 48 H 7.033461 7.404093 8.515776 6.978478 6.139761 16 17 18 19 20 16 C 0.000000 17 C 2.375639 0.000000 18 C 6.631141 6.802511 0.000000 19 C 1.386731 2.791884 7.996280 0.000000 20 C 2.759943 1.394257 8.143695 2.429873 0.000000 21 C 3.472526 4.188019 6.811894 4.202353 4.819168 22 C 6.643135 7.277735 1.374892 8.000747 8.548253 23 C 2.371149 2.393674 8.645360 1.390380 1.389347 24 C 7.895777 7.771032 1.472847 9.253683 9.147465 25 C 4.658478 4.229623 7.288669 5.282060 4.895480 26 C 9.119787 9.138014 2.516763 10.490890 10.510233 27 C 8.075713 7.531191 2.485652 9.385172 8.912417 28 C 10.307957 10.124046 3.788459 11.671823 11.509666 29 C 9.393600 8.695560 3.767488 10.685466 10.066006 30 C 10.439493 9.934472 4.284825 11.769034 11.316706 31 C 11.782835 11.149418 5.717306 13.097507 12.521516 32 H 2.764195 3.829238 4.329580 3.983903 4.796566 33 H 4.134932 4.491996 3.569181 5.466243 5.746569 34 H 2.929568 4.193890 4.642739 4.218025 5.193680 35 H 4.611269 3.835928 4.102769 5.640021 5.007240 36 H 3.450928 2.980453 5.367089 4.236099 3.844940 37 H 4.618367 4.615641 4.346725 5.582856 5.576343 38 H 4.009281 2.924278 4.888633 5.070132 4.240653 39 H 3.354182 1.083100 6.589514 3.874905 2.153696 40 H 2.155376 3.874406 8.650535 1.082575 3.415234 41 H 3.843425 2.169769 8.916902 3.402778 1.083637 42 H 3.360309 4.657148 7.063399 4.012520 5.166082 43 H 7.556672 8.312224 2.215873 8.903675 9.569648 44 H 5.546324 4.772304 8.019779 6.052732 5.332075 45 H 9.256347 9.540823 2.748224 10.628817 10.886196 46 H 7.302454 6.562258 2.669805 8.568153 7.933591 47 H 11.246025 11.158953 4.665369 12.618172 12.542876 48 H 9.722941 8.767451 4.635337 10.960142 10.105073 21 22 23 24 25 21 C 0.000000 22 C 6.826582 0.000000 23 C 4.804293 8.841446 0.000000 24 C 7.817280 2.546653 9.789952 0.000000 25 C 2.095154 7.661307 5.364486 7.991660 0.000000 26 C 8.900219 3.047154 11.100741 1.405719 9.145100 27 C 7.945956 3.779863 9.730377 1.406058 7.763525 28 C 9.938600 4.431227 12.197696 2.430430 9.968542 29 C 9.091362 4.965627 10.960650 2.429649 8.714023 30 C 10.032499 5.237268 12.142562 2.812235 9.779037 31 C 11.263969 6.646244 13.410095 4.244740 10.858136 32 H 4.843543 4.247230 4.835051 5.704973 5.984286 33 H 3.263548 3.775342 6.129281 4.565889 3.894217 34 H 2.665020 4.436247 5.178199 5.902809 4.150399 35 H 6.344005 4.894873 5.777930 4.891787 6.513524 36 H 6.042914 5.826257 4.375253 6.403137 6.509654 37 H 6.932680 4.717601 5.982591 5.395463 7.570019 38 H 3.719869 5.620351 5.131333 5.555915 3.200536 39 H 4.654608 7.256812 3.381195 7.388032 4.267563 40 H 4.672023 8.504082 2.164389 9.972202 5.993325 41 H 5.641780 9.424593 2.143333 9.825084 5.396902 42 H 1.080856 6.874259 4.867483 8.189430 3.155157 43 H 7.549816 1.079971 9.808181 2.950260 8.447231 44 H 3.139001 8.503329 5.931374 8.586712 1.080964 45 H 9.079032 2.756191 11.355504 2.165281 9.548746 46 H 7.305512 4.036065 8.816621 2.148185 7.016249 47 H 10.813194 5.096222 13.193462 3.414104 10.901576 48 H 9.396865 5.905205 11.103419 3.413271 8.789176 26 27 28 29 30 26 C 0.000000 27 C 2.419044 0.000000 28 C 1.387852 2.794509 0.000000 29 C 2.791948 1.388693 2.428575 0.000000 30 C 2.418872 2.420343 1.405713 1.404857 0.000000 31 C 3.728247 3.731109 2.459413 2.461331 1.432506 32 H 6.835994 6.143754 8.101491 7.524445 8.411171 33 H 5.676499 4.826072 6.759221 6.060327 6.931900 34 H 6.945497 6.349929 8.160851 7.658985 8.483533 35 H 6.223881 4.678239 7.160675 5.861282 7.013151 36 H 7.698098 6.359279 8.751487 7.595603 8.714849 37 H 6.549007 5.586511 7.644930 6.834805 7.777943 38 H 6.895321 5.171985 7.735186 6.241824 7.458196 39 H 8.783368 6.968871 9.661380 8.040625 9.338500 40 H 11.151188 10.212196 12.381130 11.539799 12.567784 41 H 11.211587 9.461283 12.138537 10.536852 11.838996 42 H 9.208161 8.480562 10.330084 9.685405 10.554736 43 H 2.939622 4.318912 4.275721 5.322842 5.313620 44 H 9.740232 8.210546 10.454977 9.041830 10.140767 45 H 1.085042 3.407913 2.134798 3.876843 3.395853 46 H 3.396540 1.083796 3.878211 2.152391 3.406969 47 H 2.150798 3.879143 1.084660 3.410290 2.158847 48 H 3.876682 2.150667 3.410314 1.084748 2.157824 31 32 33 34 35 31 C 0.000000 32 H 9.813089 0.000000 33 H 8.245674 3.331020 0.000000 34 H 9.847045 2.607831 1.779906 0.000000 35 H 8.255254 3.063735 4.241477 4.716836 0.000000 36 H 9.992677 2.508172 4.737994 4.556846 1.777029 37 H 9.087447 2.494529 4.894908 4.871520 1.776026 38 H 8.621519 4.046195 2.546644 3.479716 3.465482 39 H 10.484846 4.275377 4.528455 4.648878 3.489810 40 H 13.922888 4.523342 6.141978 4.686729 6.525499 41 H 12.980732 5.768782 6.602958 6.200352 5.558336 42 H 11.835022 4.760766 3.664038 2.565217 6.739546 43 H 6.652304 5.188052 4.601215 5.204489 5.956012 44 H 11.124418 6.922855 4.783109 5.202315 7.123936 45 H 4.592220 6.874888 5.906874 6.974525 6.689048 46 H 4.610842 5.564733 4.324106 5.845347 3.823518 47 H 2.677312 8.984899 7.658911 9.005470 8.179277 48 H 2.680290 8.046984 6.538589 8.185517 6.077074 36 37 38 39 40 36 H 0.000000 37 H 1.775540 0.000000 38 H 3.976993 4.817667 0.000000 39 H 3.080591 4.641718 2.459176 0.000000 40 H 5.062401 6.255395 6.041032 4.957385 0.000000 41 H 4.490349 6.262321 4.802077 2.509961 4.300039 42 H 6.267249 7.062389 4.533895 5.293275 4.248347 43 H 6.871665 5.694325 6.599525 8.312338 9.339236 44 H 7.196091 8.326865 3.727509 4.650519 6.794043 45 H 8.013324 6.759305 7.436718 9.297252 11.200814 46 H 5.523520 4.972717 4.250391 5.944182 9.447425 47 H 9.739227 8.558234 8.770725 10.722144 13.290072 48 H 7.834880 7.244591 6.317512 8.006778 11.872093 41 42 43 44 45 41 H 0.000000 42 H 6.076361 0.000000 43 H 10.465084 7.531600 0.000000 44 H 5.639430 4.170408 9.290578 0.000000 45 H 11.657615 9.265369 2.293747 10.224446 0.000000 46 H 8.437541 7.902187 4.781568 7.437271 4.298994 47 H 13.192535 11.159973 4.733242 11.395527 2.460516 48 H 10.472277 10.081062 6.341534 8.998076 4.961543 46 47 48 46 H 0.000000 47 H 4.962858 0.000000 48 H 2.486824 4.304412 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2820872 0.0625774 0.0598440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5480823066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4892797408 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= -0.000005 0.000098 0.000008 Rot= 1.000000 0.000078 0.000005 -0.000006 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. SCF Done: E(RB3LYP) = -1795.48334078 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006549 0.000002390 0.000001586 2 9 -0.000005799 -0.000002536 -0.000006346 3 9 -0.000000692 0.000001163 -0.000001689 4 8 0.000022811 -0.000011722 0.000012797 5 7 -0.000012071 0.000002422 -0.000038249 6 7 0.000012341 0.000000481 -0.000003790 7 7 0.000017369 0.000006969 0.000006632 8 7 0.000010064 0.000004159 -0.000011227 9 7 0.000001259 -0.000000631 -0.000000506 10 6 -0.000042035 0.000012048 0.000001211 11 6 -0.000006727 -0.000006630 -0.000004791 12 6 0.000018896 -0.000021433 0.000012297 13 6 0.000018807 0.000007055 -0.000020072 14 6 0.000002662 0.000024006 0.000004811 15 6 0.000000959 -0.000005948 0.000012491 16 6 -0.000009997 -0.000000363 0.000019630 17 6 0.000001112 0.000003311 0.000001172 18 6 -0.000008966 -0.000005080 -0.000002381 19 6 0.000000860 -0.000000880 0.000006214 20 6 -0.000009029 -0.000004191 0.000005214 21 6 0.000012558 -0.000006237 0.000007899 22 6 -0.000003655 0.000002925 -0.000007124 23 6 0.000007056 0.000002278 -0.000005567 24 6 0.000002440 0.000003337 -0.000001930 25 6 -0.000027981 -0.000011698 0.000012195 26 6 -0.000001415 -0.000002110 -0.000000167 27 6 0.000001636 0.000000985 0.000003569 28 6 -0.000001743 0.000000325 -0.000001416 29 6 -0.000000850 -0.000001246 0.000000228 30 6 0.000003101 -0.000000031 -0.000000086 31 6 -0.000000595 -0.000000929 0.000000679 32 1 0.000005188 -0.000000564 0.000000388 33 1 0.000003836 -0.000001803 -0.000004973 34 1 -0.000005261 0.000008652 -0.000003084 35 1 0.000001038 -0.000004169 -0.000003700 36 1 0.000002068 -0.000004052 0.000000182 37 1 0.000000518 -0.000002968 -0.000000093 38 1 -0.000011929 0.000009328 0.000004007 39 1 0.000001998 -0.000001482 -0.000000539 40 1 -0.000002328 0.000000109 -0.000001583 41 1 0.000000032 0.000000150 -0.000001048 42 1 -0.000002675 0.000010352 0.000004677 43 1 -0.000005120 -0.000000148 0.000003614 44 1 0.000002930 -0.000000717 -0.000002433 45 1 -0.000000443 -0.000001756 0.000000719 46 1 0.000000921 -0.000001509 -0.000000116 47 1 -0.000000149 -0.000000847 0.000000575 48 1 0.000000450 -0.000000763 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042035 RMS 0.000008744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027807 RMS 0.000005218 Search for a local minimum. Step number 16 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.18D-07 DEPred=-1.14D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.10D-03 DXMaxT set to 2.01D-01 ITU= 0 0 0 0 1 1 1 1 1 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00151 0.00242 0.00354 0.00419 0.00455 Eigenvalues --- 0.00680 0.00967 0.01273 0.01390 0.01445 Eigenvalues --- 0.01713 0.01735 0.01766 0.01830 0.01991 Eigenvalues --- 0.02020 0.02083 0.02089 0.02104 0.02129 Eigenvalues --- 0.02130 0.02145 0.02160 0.02161 0.02167 Eigenvalues --- 0.02191 0.02198 0.02227 0.02237 0.02242 Eigenvalues --- 0.02359 0.02423 0.02449 0.02551 0.02747 Eigenvalues --- 0.03430 0.04286 0.04618 0.04820 0.05037 Eigenvalues --- 0.05573 0.05633 0.05653 0.05897 0.06951 Eigenvalues --- 0.07047 0.07765 0.08228 0.09338 0.12694 Eigenvalues --- 0.15793 0.15928 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16006 0.16012 Eigenvalues --- 0.16035 0.16055 0.16148 0.17017 0.17452 Eigenvalues --- 0.18189 0.19117 0.20915 0.22035 0.22446 Eigenvalues --- 0.22959 0.23304 0.23507 0.23735 0.23927 Eigenvalues --- 0.24388 0.24696 0.24864 0.24882 0.24987 Eigenvalues --- 0.25020 0.25044 0.25314 0.25687 0.25858 Eigenvalues --- 0.27096 0.28247 0.28689 0.28807 0.30556 Eigenvalues --- 0.31990 0.32198 0.34020 0.34427 0.34502 Eigenvalues --- 0.34605 0.34770 0.34895 0.35262 0.35382 Eigenvalues --- 0.35428 0.35440 0.35454 0.35541 0.35588 Eigenvalues --- 0.35646 0.35827 0.35879 0.35898 0.36032 Eigenvalues --- 0.37434 0.40608 0.41106 0.41855 0.42554 Eigenvalues --- 0.44072 0.44672 0.44756 0.44806 0.45875 Eigenvalues --- 0.46088 0.46573 0.46640 0.47136 0.47370 Eigenvalues --- 0.47651 0.47931 0.48452 0.50307 0.50516 Eigenvalues --- 0.52348 0.52549 0.53927 0.55995 0.57390 Eigenvalues --- 0.60878 0.65241 1.25392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-9.30330940D-08. 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: 1.17820 0.55314 -0.54892 -0.27860 -0.01344 RFO-DIIS coefs: 0.12297 -0.01336 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00068275 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34291 -0.00000 0.00000 -0.00001 -0.00000 3.34291 R2 3.26593 -0.00001 0.00001 -0.00002 -0.00001 3.26592 R3 2.57813 -0.00001 0.00003 -0.00002 0.00000 2.57813 R4 2.54237 0.00000 -0.00001 0.00001 -0.00000 2.54236 R5 2.66911 -0.00001 -0.00004 0.00001 -0.00002 2.66909 R6 1.84634 0.00001 0.00000 0.00002 0.00002 1.84636 R7 2.57399 -0.00001 -0.00002 0.00000 -0.00001 2.57397 R8 2.74465 0.00001 -0.00003 0.00004 0.00000 2.74465 R9 2.55029 0.00000 -0.00002 0.00001 -0.00001 2.55028 R10 2.44999 0.00001 -0.00000 0.00002 0.00002 2.45001 R11 2.61499 -0.00001 0.00002 -0.00002 0.00000 2.61499 R12 2.50990 0.00001 -0.00000 0.00001 0.00001 2.50990 R13 2.50339 -0.00000 0.00000 0.00000 0.00001 2.50340 R14 2.56846 -0.00002 0.00000 -0.00003 -0.00003 2.56843 R15 2.19893 0.00000 -0.00000 0.00000 0.00000 2.19893 R16 2.96154 0.00000 -0.00003 0.00007 0.00003 2.96157 R17 2.93789 -0.00002 0.00006 -0.00006 -0.00000 2.93789 R18 2.90624 -0.00000 0.00004 -0.00005 -0.00001 2.90623 R19 2.90467 -0.00001 -0.00001 -0.00002 -0.00003 2.90465 R20 2.84903 0.00001 0.00000 0.00002 0.00003 2.84906 R21 2.06827 -0.00000 0.00002 -0.00002 0.00000 2.06827 R22 2.06247 0.00000 0.00002 -0.00000 0.00001 2.06248 R23 2.05713 -0.00000 0.00001 -0.00001 -0.00000 2.05712 R24 2.63880 0.00002 -0.00006 0.00006 0.00000 2.63880 R25 2.64415 -0.00000 0.00000 -0.00000 0.00000 2.64415 R26 2.06037 0.00000 -0.00001 0.00001 0.00000 2.06037 R27 2.06525 -0.00000 -0.00001 -0.00000 -0.00001 2.06525 R28 2.06581 0.00000 -0.00001 0.00001 0.00000 2.06581 R29 2.62054 0.00000 0.00002 -0.00000 0.00001 2.62055 R30 2.63476 0.00000 -0.00001 0.00001 -0.00000 2.63476 R31 2.04676 0.00000 0.00001 -0.00000 0.00001 2.04677 R32 2.59817 -0.00000 -0.00002 0.00000 -0.00001 2.59816 R33 2.78328 0.00000 -0.00000 0.00001 0.00001 2.78328 R34 2.62744 0.00000 -0.00001 0.00001 -0.00000 2.62743 R35 2.04577 0.00000 0.00000 -0.00000 0.00000 2.04577 R36 2.62549 -0.00001 0.00004 -0.00003 0.00001 2.62549 R37 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R38 2.04252 0.00000 0.00000 -0.00000 0.00000 2.04253 R39 2.04085 -0.00000 0.00000 -0.00000 0.00000 2.04085 R40 2.65642 -0.00000 -0.00001 0.00000 -0.00001 2.65641 R41 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R42 2.04273 0.00000 -0.00000 0.00000 0.00000 2.04273 R43 2.62266 0.00000 0.00000 0.00000 0.00001 2.62267 R44 2.05043 0.00000 0.00000 0.00000 0.00000 2.05044 R45 2.62425 0.00000 -0.00001 0.00001 -0.00000 2.62425 R46 2.04808 -0.00000 0.00000 -0.00000 0.00000 2.04808 R47 2.65641 -0.00000 -0.00000 0.00000 -0.00000 2.65641 R48 2.04971 0.00000 -0.00000 0.00000 -0.00000 2.04971 R49 2.65479 0.00000 0.00001 -0.00000 0.00001 2.65480 R50 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R51 2.70704 0.00000 0.00001 -0.00000 0.00001 2.70705 A1 1.55242 -0.00000 0.00000 -0.00001 -0.00001 1.55241 A2 1.87322 -0.00002 0.00001 -0.00007 -0.00006 1.87316 A3 2.09298 0.00000 0.00001 0.00004 0.00004 2.09303 A4 1.90798 0.00000 0.00002 -0.00002 -0.00000 1.90798 A5 2.27290 -0.00001 0.00006 -0.00004 0.00001 2.27291 A6 1.96371 -0.00000 -0.00002 0.00000 -0.00002 1.96369 A7 1.78811 -0.00001 -0.00000 0.00000 0.00000 1.78811 A8 1.79123 0.00000 0.00000 -0.00000 0.00000 1.79123 A9 1.87361 -0.00000 0.00000 -0.00006 -0.00006 1.87356 A10 1.89778 -0.00002 -0.00003 -0.00008 -0.00010 1.89767 A11 1.93448 0.00000 0.00007 -0.00006 0.00001 1.93449 A12 1.92153 0.00001 -0.00000 0.00007 0.00007 1.92159 A13 1.90885 0.00000 -0.00005 0.00010 0.00004 1.90889 A14 1.92689 0.00001 0.00001 0.00003 0.00004 1.92693 A15 1.94090 -0.00001 0.00002 -0.00005 -0.00003 1.94087 A16 1.95015 0.00001 -0.00010 0.00010 0.00000 1.95015 A17 1.85275 0.00000 -0.00003 0.00006 0.00003 1.85278 A18 1.92629 -0.00001 0.00005 -0.00008 -0.00004 1.92625 A19 1.90957 0.00001 0.00004 0.00001 0.00004 1.90962 A20 1.88147 -0.00000 0.00002 -0.00003 -0.00001 1.88146 A21 1.93355 -0.00003 0.00007 -0.00014 -0.00007 1.93349 A22 1.89907 0.00001 0.00001 0.00003 0.00004 1.89911 A23 1.88218 0.00000 -0.00000 -0.00003 -0.00003 1.88215 A24 1.89002 -0.00000 -0.00006 -0.00001 -0.00007 1.88995 A25 1.94796 0.00002 0.00001 0.00009 0.00010 1.94806 A26 1.91055 -0.00000 -0.00003 0.00006 0.00003 1.91058 A27 2.14247 0.00001 -0.00004 0.00003 -0.00000 2.14247 A28 2.10960 -0.00000 0.00003 -0.00003 -0.00000 2.10960 A29 2.03111 -0.00000 0.00001 -0.00000 0.00001 2.03112 A30 1.91551 0.00001 0.00001 0.00003 0.00004 1.91555 A31 1.92865 0.00000 -0.00001 0.00002 0.00002 1.92867 A32 1.92157 -0.00000 -0.00001 -0.00001 -0.00001 1.92156 A33 1.90188 -0.00000 0.00000 -0.00000 0.00000 1.90188 A34 1.89992 -0.00000 -0.00002 -0.00001 -0.00003 1.89989 A35 1.89586 -0.00000 0.00002 -0.00004 -0.00002 1.89584 A36 1.98252 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0.00000 1.93007 A55 2.13871 0.00001 -0.00005 0.00006 0.00001 2.13873 A56 2.21440 -0.00001 0.00005 -0.00007 -0.00001 2.21439 A57 1.92824 0.00001 -0.00001 0.00002 0.00000 1.92825 A58 2.11011 -0.00001 0.00007 -0.00006 0.00002 2.11012 A59 2.24480 0.00000 -0.00006 0.00004 -0.00002 2.24477 A60 2.06987 -0.00000 0.00001 -0.00000 0.00001 2.06988 A61 2.08599 -0.00000 -0.00000 -0.00001 -0.00002 2.08597 A62 2.12733 0.00000 -0.00001 0.00001 0.00001 2.12734 A63 2.12773 -0.00000 -0.00001 -0.00001 -0.00002 2.12771 A64 2.08363 0.00001 -0.00001 0.00002 0.00001 2.08364 A65 2.07182 -0.00000 0.00002 -0.00001 0.00001 2.07183 A66 2.00715 0.00001 -0.00001 0.00001 0.00000 2.00715 A67 2.12244 -0.00001 0.00003 -0.00003 0.00000 2.12244 A68 2.15358 -0.00000 -0.00002 0.00002 -0.00000 2.15357 A69 2.11041 0.00000 -0.00001 0.00000 -0.00001 2.11041 A70 2.09812 -0.00000 -0.00003 0.00000 -0.00002 2.09809 A71 2.07458 0.00000 0.00003 -0.00000 0.00003 2.07461 A72 2.10780 0.00000 -0.00001 0.00001 -0.00001 2.10779 A73 2.07151 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-0.00009 -0.00039 -0.74401 D7 1.37751 -0.00000 -0.00026 -0.00014 -0.00040 1.37711 D8 3.02487 -0.00001 0.00041 -0.00029 0.00013 3.02500 D9 0.01505 -0.00001 -0.00017 -0.00012 -0.00029 0.01476 D10 -1.03580 0.00001 -0.00005 0.00035 0.00030 -1.03550 D11 1.04008 -0.00000 -0.00008 0.00027 0.00020 1.04028 D12 3.11092 0.00000 -0.00011 0.00035 0.00024 3.11116 D13 1.94266 0.00001 0.00067 0.00015 0.00082 1.94348 D14 -2.26464 -0.00000 0.00064 0.00007 0.00071 -2.26392 D15 -0.19380 0.00001 0.00061 0.00015 0.00076 -0.19304 D16 -0.02170 0.00001 0.00023 0.00000 0.00023 -0.02147 D17 3.12067 0.00001 -0.00004 0.00022 0.00018 3.12085 D18 -3.01357 0.00000 -0.00042 0.00018 -0.00024 -3.01382 D19 0.12879 0.00000 -0.00069 0.00039 -0.00030 0.12849 D20 -0.00315 0.00000 -0.00002 0.00004 0.00002 -0.00314 D21 3.12118 0.00000 -0.00011 0.00012 0.00001 3.12119 D22 -0.00081 -0.00000 0.00005 -0.00011 -0.00007 -0.00088 D23 -3.12849 -0.00000 0.00008 -0.00002 0.00007 -3.12843 D24 -0.00410 0.00001 0.00006 0.00021 0.00027 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Maximum Force 0.000028 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003961 0.000006 NO RMS Displacement 0.000683 0.000004 NO Predicted change in Energy=-4.307640D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726646 -1.696858 2.611379 2 9 0 -3.550130 -0.945522 1.779197 3 9 0 -7.014439 -0.940106 -1.394515 4 8 0 -0.806699 0.243215 -1.275970 5 7 0 -2.093428 2.005755 0.741392 6 7 0 1.552008 -1.086341 0.246648 7 7 0 -1.821151 2.737849 -0.374489 8 7 0 -3.646659 3.560732 0.687429 9 7 0 8.630688 0.997776 -1.681176 10 6 0 -1.513062 -0.230394 -0.148280 11 6 0 -0.883860 -1.608733 0.252214 12 6 0 -1.344437 0.791046 1.011550 13 6 0 -3.002377 -0.426098 -0.478139 14 6 0 -0.802678 -2.554955 -0.956365 15 6 0 0.476940 -1.440234 0.879006 16 6 0 -3.950556 -0.773205 0.486428 17 6 0 -3.475781 -0.263165 -1.784727 18 6 0 2.650279 -0.987848 1.082699 19 6 0 -5.298725 -0.951253 0.214807 20 6 0 -4.820788 -0.432779 -2.110506 21 6 0 -3.191793 2.505108 1.345980 22 6 0 2.390396 -1.279098 2.401009 23 6 0 -5.712143 -0.773622 -1.100748 24 6 0 3.942905 -0.577622 0.508138 25 6 0 -2.780413 3.656289 -0.355541 26 6 0 5.136451 -0.633677 1.248636 27 6 0 3.991804 -0.111380 -0.817465 28 6 0 6.341241 -0.229060 0.691043 29 6 0 5.193032 0.294306 -1.383974 30 6 0 6.379311 0.240695 -0.633308 31 6 0 7.621244 0.658301 -1.212352 32 1 0 -1.549015 -2.039269 1.007262 33 1 0 -0.285572 1.041875 1.095724 34 1 0 -1.697465 0.385098 1.957904 35 1 0 -0.130066 -2.137928 -1.706321 36 1 0 -1.790956 -2.691911 -1.402390 37 1 0 -0.422191 -3.531110 -0.644287 38 1 0 -0.982982 1.201501 -1.348337 39 1 0 -2.757236 -0.002433 -2.552079 40 1 0 -5.996863 -1.215658 0.998812 41 1 0 -5.182391 -0.304873 -3.123993 42 1 0 -3.608905 2.071644 2.243967 43 1 0 3.068766 -1.263189 3.241188 44 1 0 -2.848584 4.420066 -1.117434 45 1 0 5.130046 -1.007833 2.267110 46 1 0 3.072005 -0.071779 -1.389321 47 1 0 7.257519 -0.277890 1.269435 48 1 0 5.221659 0.655384 -2.406462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421295 0.000000 3 F 8.748958 4.698289 0.000000 4 O 4.607224 4.274758 6.320628 0.000000 5 N 5.015876 3.450950 6.120176 2.971863 0.000000 6 N 2.577965 5.329197 8.723463 3.106378 4.805728 7 N 5.922272 4.603797 6.445002 2.839891 1.362089 8 N 7.104199 4.637629 5.994496 4.788134 2.198498 9 N 9.389406 12.811047 15.767294 9.476172 11.040449 10 C 3.844806 2.894171 5.685239 1.412422 2.475621 11 C 2.857824 3.143330 6.383007 2.402292 3.842768 12 C 3.610887 2.910332 6.398044 2.412888 1.452408 13 C 5.006553 2.380211 4.147360 2.430126 2.868336 14 C 3.975419 4.197865 6.433171 2.816366 5.034729 15 C 1.768990 4.156005 7.844730 3.020869 4.301229 16 C 5.219653 1.364289 3.599053 3.744729 3.352097 17 C 6.248329 3.629421 3.623895 2.763920 3.666085 18 C 2.557327 6.239549 9.977257 4.362285 5.619688 19 C 6.527219 2.346259 2.352386 4.881338 4.392621 20 C 7.393789 4.123987 2.362653 4.155277 4.638779 21 C 5.883190 3.496130 5.830303 4.204695 1.349551 22 C 1.728248 5.982289 10.147505 5.104805 5.800799 23 C 7.489343 3.605264 1.345360 5.012787 4.920723 24 C 4.002578 7.608977 11.127214 5.139607 6.570050 25 C 7.053953 5.130910 6.335084 4.048680 2.097492 26 C 4.736432 8.708354 12.438821 6.516411 7.713303 27 C 4.993191 8.019926 11.052473 4.833383 6.628901 28 C 6.112756 9.976804 13.536223 7.428676 8.725856 29 C 6.314759 9.380070 12.269729 6.000921 7.780664 30 C 6.799612 10.286939 13.467230 7.214691 8.763135 31 C 8.228193 11.675668 14.723835 8.438399 10.000380 32 H 2.805186 2.407619 6.070219 3.312689 4.090145 33 H 3.289750 3.882554 7.443601 2.556240 2.079172 34 H 3.261577 2.287980 6.423791 3.357311 2.064756 35 H 4.423915 5.026680 6.994755 2.512544 5.197711 36 H 4.841362 4.033245 5.509416 3.098339 5.172558 37 H 3.909432 4.726790 7.122772 3.846088 5.947269 38 H 5.196409 4.580550 6.400555 0.977050 2.499377 39 H 6.455216 4.503116 4.510317 2.343798 3.914129 40 H 6.930909 2.582339 2.615226 5.851559 5.067600 41 H 8.351576 5.207300 2.598272 4.781450 5.460943 42 H 5.756180 3.053319 5.822960 4.856487 2.135122 43 H 2.463789 6.785877 11.102485 6.139479 6.601759 44 H 8.006440 6.137766 6.794304 4.651937 3.139171 45 H 4.470258 8.694102 12.684660 7.025915 7.974214 46 H 4.913978 7.392943 10.123753 3.893124 5.961357 47 H 6.816640 10.840243 14.533546 8.472441 9.640232 48 H 7.135608 9.850225 12.381104 6.147276 8.077313 6 7 8 9 10 6 N 0.000000 7 N 5.136968 0.000000 8 N 6.986824 2.266558 0.000000 9 N 7.626780 10.675965 12.763709 0.000000 10 C 3.206753 2.992750 4.429817 10.332175 0.000000 11 C 2.491260 4.490439 5.877571 10.052786 1.567198 12 C 3.535399 2.436883 3.616136 10.334245 1.554664 13 C 4.658719 3.378845 4.203387 11.781465 1.537910 14 C 3.024668 5.421222 6.942040 10.106218 2.561491 15 C 1.296490 4.930401 6.484631 8.887183 2.545416 16 C 5.516680 4.195598 4.349226 12.888855 2.576602 17 C 5.484776 3.705760 4.556638 12.172398 2.555640 18 C 1.383793 5.999825 7.777998 6.880915 4.407092 19 C 6.852138 5.103946 4.828117 14.192322 3.870751 20 C 6.826115 4.697282 5.015491 13.534143 3.851278 21 C 6.050676 2.211977 1.324740 12.296617 3.540328 22 C 2.319768 6.447975 7.925046 7.796771 4.778666 23 C 7.394670 5.291285 5.123518 14.463455 4.339881 24 C 2.458366 6.707885 8.646364 5.408353 5.506272 25 C 6.451746 1.328184 1.359154 11.791446 4.093340 26 C 3.749282 7.899997 9.749412 4.843050 6.806617 27 C 2.834694 6.488820 8.607858 4.847213 5.546667 28 C 4.885609 8.750003 10.682728 3.517687 7.899022 29 C 4.221632 7.495915 9.648854 3.521459 6.839149 30 C 5.083130 8.576150 10.643640 2.596131 7.921284 31 C 6.481365 9.704915 11.789780 1.163622 9.238917 32 H 3.332108 4.980376 5.988523 10.957997 2.146765 33 H 2.937164 2.719532 4.219983 9.338779 2.161700 34 H 3.956337 3.315237 3.936765 10.967635 2.202010 35 H 2.783755 5.329798 7.111343 9.305056 2.824687 36 H 4.058643 5.526281 6.848834 11.059031 2.776524 37 H 3.266209 6.428820 7.903473 10.175488 3.511517 38 H 3.768869 2.002816 4.099450 9.621586 1.942021 39 H 5.251411 3.623161 4.897104 11.464890 2.716281 40 H 7.587353 5.912084 5.332384 15.034855 4.731917 41 H 7.571263 5.302439 5.641659 13.949184 4.724869 42 H 6.371591 3.239785 2.154443 12.898355 3.926166 43 H 3.361413 7.279610 8.653834 7.763801 5.792091 44 H 7.179585 2.106523 2.152419 11.991812 4.934537 45 H 4.109840 8.326303 10.019867 5.644991 7.111217 46 H 2.452779 5.732964 7.915079 5.668164 4.752702 47 H 5.852568 9.706669 11.574751 3.495572 8.884552 48 H 4.851695 7.620155 9.831596 3.502106 7.158244 11 12 13 14 15 11 C 0.000000 12 C 2.558840 0.000000 13 C 2.533803 2.539563 0.000000 14 C 1.537072 3.919428 3.098292 0.000000 15 C 1.507660 2.883330 3.869879 2.499723 0.000000 16 C 3.187097 3.084557 1.396394 3.894281 4.494638 17 C 3.560581 3.670579 1.399225 3.617177 4.909681 18 C 3.683116 4.373475 5.891036 4.305406 2.229248 19 C 4.463710 4.393950 2.455438 4.915073 5.834258 20 C 4.739696 4.830114 2.443621 4.688378 6.165880 21 C 4.842165 2.542160 3.457637 6.050860 5.407716 22 C 3.930234 4.490554 6.172448 4.805778 2.450260 23 C 5.083328 5.097729 2.802007 5.224638 6.532116 24 C 4.942302 5.484766 7.016598 5.345575 3.590899 25 C 5.629097 3.484333 4.090254 6.546142 6.173249 26 C 6.179622 6.639876 8.322582 6.620165 4.743227 27 C 5.211370 5.712716 7.009476 5.383066 4.122879 28 C 7.368728 7.759703 9.418546 7.691509 5.991018 29 C 6.574746 6.980243 8.276730 6.652043 5.511010 30 C 7.547065 7.916106 9.406635 7.713689 6.320649 31 C 8.923071 9.238333 10.704033 9.019590 7.734255 32 H 1.094482 2.837702 2.630779 2.163049 2.116551 33 H 2.845203 1.091419 3.465981 4.173207 2.605620 34 H 2.747124 1.088582 2.880129 4.235271 3.037087 35 H 2.164280 4.176171 3.562158 1.090299 2.745751 36 H 2.175732 4.261159 2.730512 1.092881 3.451784 37 H 2.170803 4.719466 4.040553 1.093179 2.738726 38 H 3.235584 2.422435 2.735742 3.781153 3.751159 39 H 3.735478 3.914723 2.130918 3.589147 4.929454 40 H 5.182154 5.066763 3.430996 5.709290 6.478805 41 H 5.619269 5.747490 3.430407 5.379903 7.024320 42 H 4.993808 2.878645 3.743855 6.286689 5.557925 43 H 4.967557 5.354207 7.168884 5.854587 3.511241 44 H 6.487102 4.468201 4.890567 7.270667 7.027660 45 H 6.370868 6.836031 8.602971 6.926875 4.874956 46 H 4.550355 5.100353 6.152553 4.622422 3.708414 47 H 8.311916 8.671954 10.408720 8.666371 6.890554 48 H 7.033644 7.403703 8.516032 6.978660 6.139892 16 17 18 19 20 16 C 0.000000 17 C 2.375647 0.000000 18 C 6.631187 6.802640 0.000000 19 C 1.386736 2.791904 7.996327 0.000000 20 C 2.759938 1.394254 8.143802 2.429880 0.000000 21 C 3.473023 4.188713 6.811745 4.202993 4.819969 22 C 6.642984 7.277675 1.374885 8.000597 8.548170 23 C 2.371142 2.393681 8.645429 1.390378 1.389352 24 C 7.895914 7.771295 1.472850 9.253830 9.147710 25 C 4.658172 4.229448 7.288961 5.281727 4.895254 26 C 9.119985 9.138332 2.516748 10.491070 10.510509 27 C 8.075842 7.531497 2.485660 9.385355 8.912745 28 C 10.308203 10.124452 3.788450 11.672068 11.510042 29 C 9.393785 8.695959 3.767491 10.685714 10.066435 30 C 10.439730 9.934913 4.284820 11.769307 11.317151 31 C 11.783108 11.149918 5.717303 13.097826 12.522033 32 H 2.764342 3.829122 4.329578 3.983979 4.796434 33 H 4.134957 4.491944 3.569197 5.466286 5.746539 34 H 2.929731 4.194037 4.642612 4.218210 5.193845 35 H 4.611590 3.835974 4.102638 5.640387 5.007372 36 H 3.451513 2.980541 5.366942 4.236704 3.845126 37 H 4.618866 4.615678 4.346347 5.583394 5.576479 38 H 4.009031 2.923993 4.889148 5.069854 4.240346 39 H 3.354196 1.083105 6.589680 3.874930 2.153702 40 H 2.155382 3.874428 8.650549 1.082576 3.415246 41 H 3.843422 2.169767 8.917030 3.402782 1.083638 42 H 3.361374 4.658265 7.063032 4.013837 5.167420 43 H 7.556433 8.312098 2.215856 8.903437 9.569497 44 H 5.545880 4.771929 8.020200 6.052200 5.331593 45 H 9.256523 9.541078 2.748176 10.628942 10.886382 46 H 7.302520 6.562505 2.669816 8.568303 7.933890 47 H 11.246306 11.159384 4.665359 12.618436 12.543265 48 H 9.723128 8.767882 4.635348 10.960420 10.105565 21 22 23 24 25 21 C 0.000000 22 C 6.825990 0.000000 23 C 4.805072 8.841321 0.000000 24 C 7.817233 2.546628 9.790142 0.000000 25 C 2.095144 7.661193 5.364186 7.992180 0.000000 26 C 8.900623 3.047186 11.100954 1.405714 9.146252 27 C 7.945475 3.779768 9.730642 1.406056 7.763479 28 C 9.938982 4.431223 12.197997 2.430424 9.969746 29 C 9.090962 4.965528 10.961001 2.429642 8.714151 30 C 10.032507 5.237203 12.142924 2.812226 9.779774 31 C 11.263993 6.646177 13.410521 4.244734 10.858937 32 H 4.844049 4.247276 4.834997 5.704974 5.984392 33 H 3.263404 3.775115 6.129290 4.565966 3.894298 34 H 2.664941 4.435820 5.178380 5.902748 4.150361 35 H 6.344171 4.894944 5.778203 4.891572 6.513209 36 H 6.043583 5.826285 4.375675 6.402929 6.509574 37 H 6.933093 4.717630 5.982950 5.394927 7.569893 38 H 3.719891 5.620556 5.131021 5.556630 3.200372 39 H 4.655262 7.256795 3.381208 7.388347 4.267500 40 H 4.672584 8.503899 2.164397 9.972304 5.992970 41 H 5.642617 9.424535 2.143335 9.825365 5.396724 42 H 1.080858 6.873409 4.868909 8.189112 3.155146 43 H 7.548939 1.079972 9.807979 2.950201 8.446930 44 H 3.138992 8.503342 5.930822 8.587415 1.080964 45 H 9.079771 2.756301 11.355632 2.165263 9.550271 46 H 7.304614 4.035940 8.816865 2.148184 7.015553 47 H 10.813837 5.096250 13.193773 3.414100 10.903137 48 H 9.396195 5.905087 11.103827 3.413269 8.788905 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387856 2.794512 0.000000 29 C 2.791951 1.388692 2.428578 0.000000 30 C 2.418873 2.420344 1.405712 1.404860 0.000000 31 C 3.728253 3.731110 2.459417 2.461333 1.432509 32 H 6.835891 6.143863 8.101419 7.524545 8.411187 33 H 5.677075 4.825580 6.759711 6.059939 6.931963 34 H 6.945745 6.349562 8.161062 7.658678 8.483487 35 H 6.223402 4.678330 7.160233 5.861318 7.012931 36 H 7.697612 6.359370 8.751041 7.595651 8.714639 37 H 6.548035 5.586402 7.643994 6.834594 7.777343 38 H 6.896347 5.172424 7.736266 6.242389 7.459073 39 H 8.783746 6.969239 9.661857 8.041100 9.339020 40 H 11.151313 10.212333 12.381313 11.539992 12.567994 41 H 11.211890 9.461678 12.138959 10.537366 11.839515 42 H 9.208186 8.479901 10.330064 9.684781 10.554409 43 H 2.939705 4.318718 4.275716 5.322632 5.313482 44 H 9.741632 8.210657 10.456474 9.042153 10.141774 45 H 1.085044 3.407906 2.134822 3.876847 3.395866 46 H 3.396540 1.083797 3.878215 2.152395 3.406974 47 H 2.150802 3.879146 1.084660 3.410292 2.158845 48 H 3.876684 2.150671 3.410314 1.084748 2.157823 31 32 33 34 35 31 C 0.000000 32 H 9.813115 0.000000 33 H 8.245731 3.331300 0.000000 34 H 9.847005 2.608315 1.779931 0.000000 35 H 8.255041 3.063769 4.241083 4.716879 0.000000 36 H 9.992474 2.508167 4.737923 4.557225 1.777027 37 H 9.086842 2.494581 4.894741 4.871797 1.776009 38 H 8.622428 4.046212 2.546625 3.479689 3.465171 39 H 10.485432 4.275208 4.528374 4.649004 3.489652 40 H 13.923139 4.523467 6.142043 4.686907 6.525920 41 H 12.981338 5.768605 6.602922 6.200519 5.558405 42 H 11.834692 4.761532 3.663800 2.565126 6.740000 43 H 6.652157 5.188124 4.600861 5.203905 5.956134 44 H 11.125520 6.922876 4.783228 5.202283 7.123511 45 H 4.592246 6.874659 5.907822 6.975011 6.688351 46 H 4.610847 5.564930 4.323077 5.844698 3.823966 47 H 2.677315 8.984778 7.659646 9.005848 8.178709 48 H 2.680283 8.047154 6.537910 8.185049 6.077314 36 37 38 39 40 36 H 0.000000 37 H 1.775526 0.000000 38 H 3.976733 4.817446 0.000000 39 H 3.080386 4.641516 2.458949 0.000000 40 H 5.063078 6.256042 6.040760 4.957411 0.000000 41 H 4.490400 6.262351 4.801786 2.509966 4.300048 42 H 6.268359 7.063144 4.534013 5.294260 4.249601 43 H 6.871751 5.694485 6.599629 8.312265 9.338959 44 H 7.195832 8.326611 3.727324 4.650273 6.793492 45 H 8.012591 6.757994 7.437857 9.297560 11.200887 46 H 5.523916 4.973072 4.250393 5.944482 9.447540 47 H 9.738637 8.557085 8.771955 10.722648 13.290271 48 H 7.835133 7.244655 6.317867 8.007290 11.872318 41 42 43 44 45 41 H 0.000000 42 H 6.077721 0.000000 43 H 10.464965 7.530395 0.000000 44 H 5.638970 4.170395 9.290426 0.000000 45 H 11.657808 9.265688 2.294103 10.226229 0.000000 46 H 8.437918 7.901240 4.781326 7.436664 4.298978 47 H 13.192964 11.160161 4.733315 11.397424 2.460551 48 H 10.472879 10.080235 6.341279 8.997958 4.961547 46 47 48 46 H 0.000000 47 H 4.962861 0.000000 48 H 2.486836 4.304410 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821089 0.0625742 0.0598419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5387914752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4799895963 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= -0.000050 0.000022 0.000046 Rot= 1.000000 0.000030 0.000003 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48334082 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002701 0.000002631 0.000000021 2 9 -0.000003447 -0.000000067 -0.000011715 3 9 -0.000003616 -0.000000811 -0.000001162 4 8 0.000025149 -0.000005217 -0.000000848 5 7 0.000004084 0.000028135 -0.000013318 6 7 0.000009670 -0.000000087 0.000002131 7 7 -0.000005368 -0.000010863 -0.000011719 8 7 0.000001762 -0.000001991 -0.000010842 9 7 -0.000000171 -0.000002266 -0.000001547 10 6 -0.000034297 0.000007317 0.000005257 11 6 -0.000002342 0.000001489 0.000004335 12 6 0.000017771 -0.000022702 0.000008725 13 6 0.000017750 0.000004425 -0.000014943 14 6 0.000001217 0.000010172 0.000001921 15 6 -0.000002031 -0.000003991 0.000001261 16 6 -0.000008551 -0.000007117 0.000022374 17 6 0.000002301 -0.000000360 0.000000972 18 6 -0.000007909 0.000003580 -0.000006603 19 6 0.000006846 0.000000264 0.000006632 20 6 -0.000010712 -0.000004358 0.000004977 21 6 0.000002107 -0.000017365 0.000002530 22 6 0.000002005 -0.000001844 -0.000002670 23 6 0.000008777 0.000006900 -0.000008755 24 6 -0.000000379 0.000000794 -0.000001451 25 6 -0.000005115 0.000009082 0.000020628 26 6 -0.000000219 -0.000000936 0.000001537 27 6 -0.000000118 -0.000001242 0.000003405 28 6 -0.000001149 -0.000000481 -0.000000321 29 6 0.000000391 -0.000000700 -0.000000333 30 6 0.000002061 -0.000001099 -0.000002464 31 6 -0.000000047 0.000001242 0.000004277 32 1 0.000002886 0.000001033 -0.000000478 33 1 -0.000000770 -0.000000186 -0.000000235 34 1 -0.000004892 0.000003246 -0.000003618 35 1 -0.000000377 -0.000002247 0.000000178 36 1 -0.000001633 -0.000001360 -0.000000630 37 1 -0.000000999 -0.000002699 0.000000575 38 1 -0.000007035 0.000007238 0.000000491 39 1 -0.000000789 -0.000002118 0.000001539 40 1 -0.000002130 0.000000716 -0.000002565 41 1 -0.000000099 0.000000371 -0.000000247 42 1 -0.000002841 0.000008812 0.000002193 43 1 -0.000003939 -0.000000789 0.000003664 44 1 0.000003244 -0.000001676 -0.000003476 45 1 -0.000000121 -0.000000529 0.000000363 46 1 0.000000550 -0.000000628 -0.000000807 47 1 -0.000000078 -0.000000743 0.000000705 48 1 -0.000000099 -0.000000973 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034297 RMS 0.000007303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015172 RMS 0.000003269 Search for a local minimum. Step number 17 out of a maximum of 200 All quantities printed in internal units (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= -3.92D-08 DEPred=-4.31D-08 R= 9.09D-01 Trust test= 9.09D-01 RLast= 3.45D-03 DXMaxT set to 2.01D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00147 0.00242 0.00341 0.00389 0.00498 Eigenvalues --- 0.00679 0.00963 0.01278 0.01382 0.01442 Eigenvalues --- 0.01735 0.01737 0.01787 0.01831 0.01987 Eigenvalues --- 0.02020 0.02083 0.02089 0.02104 0.02128 Eigenvalues --- 0.02131 0.02147 0.02161 0.02167 0.02168 Eigenvalues --- 0.02197 0.02200 0.02227 0.02238 0.02249 Eigenvalues --- 0.02356 0.02377 0.02449 0.02735 0.02771 Eigenvalues --- 0.03654 0.04368 0.04778 0.04837 0.05156 Eigenvalues --- 0.05572 0.05612 0.05656 0.05927 0.06995 Eigenvalues --- 0.07155 0.07787 0.08232 0.09352 0.12450 Eigenvalues --- 0.15725 0.15921 0.15982 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16008 Eigenvalues --- 0.16033 0.16128 0.16166 0.16826 0.17400 Eigenvalues --- 0.18178 0.18912 0.20919 0.22037 0.22482 Eigenvalues --- 0.22959 0.23319 0.23506 0.23747 0.23933 Eigenvalues --- 0.24424 0.24636 0.24831 0.24881 0.24971 Eigenvalues --- 0.25016 0.25045 0.25215 0.25740 0.25968 Eigenvalues --- 0.27118 0.28246 0.28651 0.28849 0.30465 Eigenvalues --- 0.31942 0.32172 0.34131 0.34410 0.34509 Eigenvalues --- 0.34520 0.34655 0.34819 0.34939 0.35369 Eigenvalues --- 0.35389 0.35428 0.35442 0.35539 0.35574 Eigenvalues --- 0.35647 0.35852 0.35879 0.35932 0.36039 Eigenvalues --- 0.37618 0.40611 0.41105 0.41855 0.42528 Eigenvalues --- 0.43836 0.44681 0.44745 0.44786 0.46073 Eigenvalues --- 0.46257 0.46559 0.46639 0.47212 0.47289 Eigenvalues --- 0.47651 0.47911 0.48391 0.50281 0.51740 Eigenvalues --- 0.52542 0.52700 0.53760 0.56043 0.57377 Eigenvalues --- 0.60834 0.65142 1.25393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.89222560D-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: 1.50967 -0.30579 -0.73823 0.46450 0.06985 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038149 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34291 -0.00000 -0.00001 -0.00000 -0.00001 3.34290 R2 3.26592 -0.00000 -0.00002 -0.00000 -0.00002 3.26590 R3 2.57813 -0.00001 -0.00000 -0.00002 -0.00002 2.57811 R4 2.54236 0.00000 -0.00000 0.00001 0.00001 2.54237 R5 2.66909 0.00001 0.00000 0.00001 0.00001 2.66910 R6 1.84636 0.00001 0.00003 0.00000 0.00003 1.84638 R7 2.57397 -0.00000 -0.00000 -0.00001 -0.00001 2.57396 R8 2.74465 0.00001 0.00001 0.00005 0.00006 2.74471 R9 2.55028 0.00000 -0.00000 -0.00000 -0.00000 2.55028 R10 2.45001 0.00001 0.00001 -0.00000 0.00001 2.45003 R11 2.61499 -0.00001 0.00000 -0.00001 -0.00001 2.61498 R12 2.50990 0.00000 0.00001 0.00001 0.00001 2.50992 R13 2.50340 0.00000 0.00000 0.00001 0.00001 2.50340 R14 2.56843 -0.00001 -0.00003 -0.00001 -0.00004 2.56839 R15 2.19893 0.00000 0.00000 0.00000 0.00000 2.19893 R16 2.96157 -0.00000 0.00004 -0.00005 -0.00000 2.96157 R17 2.93789 -0.00001 -0.00001 -0.00000 -0.00001 2.93788 R18 2.90623 -0.00001 -0.00004 0.00002 -0.00003 2.90620 R19 2.90465 -0.00000 -0.00002 0.00000 -0.00002 2.90462 R20 2.84906 0.00000 0.00003 -0.00002 0.00001 2.84908 R21 2.06827 -0.00000 0.00000 -0.00001 -0.00000 2.06827 R22 2.06248 -0.00000 0.00001 -0.00000 0.00000 2.06249 R23 2.05712 -0.00000 -0.00000 -0.00000 -0.00001 2.05712 R24 2.63880 0.00002 0.00001 0.00002 0.00003 2.63883 R25 2.64415 -0.00000 -0.00000 0.00000 -0.00000 2.64415 R26 2.06037 -0.00000 -0.00000 0.00000 -0.00000 2.06037 R27 2.06525 0.00000 -0.00000 0.00000 0.00000 2.06525 R28 2.06581 0.00000 0.00001 -0.00000 0.00001 2.06582 R29 2.62055 -0.00000 0.00000 -0.00001 -0.00000 2.62055 R30 2.63476 0.00000 0.00000 0.00001 0.00001 2.63477 R31 2.04677 -0.00000 0.00001 -0.00001 -0.00000 2.04677 R32 2.59816 0.00000 -0.00001 0.00001 -0.00000 2.59815 R33 2.78328 0.00000 0.00001 -0.00001 0.00000 2.78329 R34 2.62743 0.00000 0.00000 0.00001 0.00001 2.62744 R35 2.04577 -0.00000 0.00000 -0.00000 -0.00000 2.04577 R36 2.62549 -0.00001 0.00000 -0.00002 -0.00002 2.62548 R37 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R38 2.04253 0.00000 0.00000 -0.00000 0.00000 2.04253 R39 2.04085 0.00000 -0.00000 0.00000 0.00000 2.04085 R40 2.65641 0.00000 -0.00000 0.00000 -0.00000 2.65641 R41 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R42 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R43 2.62267 -0.00000 0.00000 -0.00000 0.00000 2.62267 R44 2.05044 0.00000 0.00000 -0.00000 0.00000 2.05044 R45 2.62425 0.00000 -0.00000 0.00000 0.00000 2.62425 R46 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R47 2.65641 0.00000 -0.00000 0.00000 -0.00000 2.65641 R48 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R49 2.65480 0.00000 0.00000 0.00000 0.00000 2.65480 R50 2.04988 0.00000 0.00000 -0.00000 0.00000 2.04988 R51 2.70705 -0.00000 0.00000 -0.00000 -0.00000 2.70705 A1 1.55241 -0.00000 -0.00000 -0.00000 -0.00000 1.55241 A2 1.87316 -0.00001 -0.00000 -0.00008 -0.00008 1.87308 A3 2.09303 0.00001 0.00003 0.00004 0.00007 2.09310 A4 1.90798 0.00000 -0.00001 0.00000 -0.00000 1.90798 A5 2.27291 -0.00001 -0.00001 -0.00004 -0.00005 2.27286 A6 1.96369 -0.00000 -0.00001 -0.00000 -0.00001 1.96368 A7 1.78811 -0.00000 0.00000 -0.00001 -0.00000 1.78811 A8 1.79123 0.00000 0.00001 -0.00001 0.00000 1.79123 A9 1.87356 -0.00000 -0.00002 -0.00007 -0.00009 1.87347 A10 1.89767 -0.00001 -0.00006 -0.00001 -0.00007 1.89761 A11 1.93449 0.00001 0.00002 0.00008 0.00009 1.93458 A12 1.92159 0.00000 0.00005 -0.00005 -0.00001 1.92159 A13 1.90889 -0.00001 -0.00000 0.00001 0.00001 1.90889 A14 1.92693 0.00001 0.00002 0.00004 0.00006 1.92699 A15 1.94087 -0.00000 -0.00003 0.00000 -0.00003 1.94084 A16 1.95015 0.00000 0.00004 -0.00003 0.00001 1.95016 A17 1.85278 0.00000 0.00003 -0.00001 0.00002 1.85280 A18 1.92625 -0.00000 -0.00003 0.00001 -0.00002 1.92623 A19 1.90962 0.00000 0.00001 0.00002 0.00003 1.90965 A20 1.88146 -0.00000 -0.00002 0.00002 0.00000 1.88147 A21 1.93349 -0.00001 -0.00007 0.00004 -0.00003 1.93346 A22 1.89911 0.00000 0.00004 0.00001 0.00005 1.89916 A23 1.88215 -0.00000 -0.00005 -0.00003 -0.00007 1.88208 A24 1.88995 0.00000 -0.00007 0.00004 -0.00003 1.88992 A25 1.94806 0.00001 0.00010 -0.00006 0.00004 1.94809 A26 1.91058 0.00000 0.00004 -0.00000 0.00004 1.91062 A27 2.14247 -0.00000 -0.00004 0.00000 -0.00004 2.14243 A28 2.10960 0.00001 0.00002 0.00002 0.00004 2.10964 A29 2.03112 -0.00000 0.00002 -0.00002 0.00000 2.03112 A30 1.91555 0.00000 0.00003 0.00001 0.00004 1.91559 A31 1.92867 0.00000 0.00002 -0.00001 0.00001 1.92868 A32 1.92156 0.00000 -0.00000 -0.00000 -0.00001 1.92156 A33 1.90188 -0.00000 -0.00000 -0.00000 -0.00000 1.90188 A34 1.89989 -0.00000 -0.00002 0.00001 -0.00002 1.89988 A35 1.89584 -0.00000 -0.00002 -0.00000 -0.00003 1.89581 A36 1.98253 -0.00000 0.00000 0.00000 0.00000 1.98253 A37 2.11569 -0.00000 0.00002 -0.00002 0.00001 2.11570 A38 2.18483 0.00000 -0.00002 0.00001 -0.00001 2.18483 A39 2.07904 0.00000 -0.00002 0.00002 -0.00001 2.07903 A40 2.04286 0.00000 0.00002 -0.00001 0.00001 2.04288 A41 2.16127 -0.00000 0.00000 -0.00001 -0.00001 2.16126 A42 2.12987 0.00000 -0.00002 0.00002 -0.00000 2.12987 A43 2.05460 -0.00000 0.00000 -0.00000 0.00000 2.05460 A44 2.09870 0.00000 0.00002 -0.00001 0.00000 2.09870 A45 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A46 2.07223 0.00000 0.00001 0.00001 0.00002 2.07225 A47 2.21298 -0.00000 -0.00001 -0.00001 -0.00002 2.21295 A48 2.04654 0.00000 -0.00002 0.00001 -0.00000 2.04653 A49 2.11351 0.00000 0.00001 0.00001 0.00002 2.11353 A50 2.12314 -0.00000 0.00001 -0.00002 -0.00002 2.12312 A51 2.07023 0.00000 0.00001 -0.00001 0.00000 2.07023 A52 2.12478 -0.00000 -0.00001 0.00001 0.00000 2.12478 A53 2.08818 -0.00000 -0.00000 -0.00000 -0.00000 2.08817 A54 1.93007 -0.00000 -0.00000 0.00000 -0.00000 1.93007 A55 2.13873 0.00001 0.00003 0.00003 0.00006 2.13878 A56 2.21439 -0.00001 -0.00002 -0.00003 -0.00006 2.21433 A57 1.92825 0.00000 0.00001 -0.00000 0.00001 1.92825 A58 2.11012 -0.00001 -0.00002 -0.00002 -0.00003 2.11009 A59 2.24477 0.00000 0.00001 0.00002 0.00003 2.24480 A60 2.06988 -0.00000 0.00000 -0.00000 -0.00000 2.06988 A61 2.08597 -0.00000 -0.00001 0.00000 -0.00001 2.08596 A62 2.12734 0.00000 0.00001 -0.00000 0.00001 2.12735 A63 2.12771 -0.00000 -0.00001 -0.00001 -0.00002 2.12769 A64 2.08364 0.00000 0.00001 0.00001 0.00002 2.08366 A65 2.07183 -0.00000 -0.00000 0.00000 0.00000 2.07183 A66 2.00715 0.00000 -0.00000 0.00001 0.00001 2.00716 A67 2.12244 -0.00001 -0.00000 -0.00002 -0.00003 2.12241 A68 2.15357 0.00000 0.00001 0.00002 0.00002 2.15359 A69 2.11041 -0.00000 -0.00000 -0.00000 -0.00000 2.11041 A70 2.09809 0.00000 -0.00001 -0.00000 -0.00001 2.09808 A71 2.07461 0.00000 0.00001 0.00000 0.00001 2.07462 A72 2.10779 0.00000 0.00000 -0.00000 0.00000 2.10779 A73 2.07151 0.00000 -0.00000 0.00000 0.00000 2.07151 A74 2.10388 -0.00000 -0.00000 -0.00000 -0.00000 2.10388 A75 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A76 2.10130 -0.00000 -0.00000 -0.00000 -0.00000 2.10129 A77 2.08811 -0.00000 0.00000 -0.00000 0.00000 2.08811 A78 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A79 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.08758 0.00000 -0.00000 0.00000 -0.00000 2.08758 A81 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08666 A82 2.09638 0.00000 0.00000 0.00000 0.00000 2.09639 A83 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A84 3.14026 0.00000 0.00007 -0.00000 0.00006 3.14033 A85 3.14091 0.00000 0.00003 0.00002 0.00006 3.14097 D1 0.00478 -0.00000 -0.00003 0.00007 0.00004 0.00482 D2 -3.12031 -0.00000 -0.00001 0.00004 0.00003 -3.12028 D3 -0.00500 0.00000 -0.00002 0.00000 -0.00002 -0.00502 D4 3.12792 0.00000 -0.00004 0.00000 -0.00004 3.12788 D5 -2.82238 -0.00000 -0.00033 -0.00006 -0.00040 -2.82278 D6 -0.74401 -0.00001 -0.00032 -0.00017 -0.00049 -0.74450 D7 1.37711 0.00000 -0.00033 -0.00008 -0.00040 1.37670 D8 3.02500 0.00000 0.00004 0.00017 0.00020 3.02520 D9 0.01476 0.00001 -0.00008 0.00021 0.00013 0.01489 D10 -1.03550 0.00001 0.00029 0.00015 0.00044 -1.03506 D11 1.04028 0.00000 0.00019 0.00023 0.00042 1.04070 D12 3.11116 0.00000 0.00024 0.00022 0.00046 3.11162 D13 1.94348 0.00000 0.00043 0.00010 0.00054 1.94402 D14 -2.26392 -0.00000 0.00034 0.00018 0.00052 -2.26341 D15 -0.19304 0.00000 0.00038 0.00017 0.00055 -0.19249 D16 -0.02147 -0.00000 0.00004 -0.00005 -0.00000 -0.02147 D17 3.12085 0.00000 0.00015 -0.00008 0.00006 3.12091 D18 -3.01382 -0.00000 -0.00009 -0.00001 -0.00010 -3.01392 D19 0.12849 0.00000 0.00001 -0.00004 -0.00003 0.12846 D20 -0.00314 0.00000 0.00008 -0.00013 -0.00006 -0.00319 D21 3.12119 -0.00000 0.00005 -0.00009 -0.00004 3.12115 D22 -0.00088 0.00000 -0.00009 0.00014 0.00004 -0.00084 D23 -3.12843 -0.00000 -0.00000 0.00002 0.00002 -3.12841 D24 -0.00383 -0.00001 0.00009 -0.00031 -0.00022 -0.00406 D25 3.13100 0.00000 0.00001 0.00003 0.00004 3.13104 D26 0.01769 -0.00000 0.00001 -0.00013 -0.00012 0.01757 D27 -3.12466 -0.00000 -0.00010 -0.00010 -0.00020 -3.12485 D28 -0.00849 0.00000 -0.00006 0.00029 0.00022 -0.00827 D29 3.14000 -0.00000 0.00002 -0.00006 -0.00005 3.13995 D30 -0.89649 -0.00001 -0.00016 -0.00003 -0.00019 -0.89668 D31 1.26450 -0.00001 -0.00020 -0.00004 -0.00024 1.26426 D32 -2.97201 -0.00000 -0.00017 -0.00005 -0.00022 -2.97223 D33 -2.95942 0.00000 -0.00011 0.00005 -0.00006 -2.95948 D34 -0.79843 0.00000 -0.00014 0.00004 -0.00010 -0.79853 D35 1.24825 0.00000 -0.00012 0.00003 -0.00009 1.24816 D36 1.20353 -0.00000 -0.00016 0.00003 -0.00013 1.20341 D37 -2.91866 -0.00000 -0.00019 0.00002 -0.00017 -2.91883 D38 -0.87198 -0.00000 -0.00017 0.00001 -0.00016 -0.87214 D39 1.24313 0.00000 0.00002 0.00006 0.00008 1.24321 D40 -0.83818 0.00001 0.00005 0.00001 0.00005 -0.83812 D41 -2.94241 0.00000 -0.00002 0.00002 -0.00000 -2.94241 D42 -2.99204 -0.00000 -0.00002 -0.00005 -0.00007 -2.99211 D43 1.20984 0.00000 0.00002 -0.00011 -0.00009 1.20974 D44 -0.89440 -0.00000 -0.00005 -0.00010 -0.00015 -0.89455 D45 -0.88260 -0.00000 0.00002 -0.00005 -0.00003 -0.88263 D46 -2.96391 -0.00000 0.00005 -0.00011 -0.00006 -2.96396 D47 1.21505 -0.00001 -0.00002 -0.00010 -0.00011 1.21493 D48 -3.04051 -0.00000 -0.00002 -0.00006 -0.00007 -3.04059 D49 0.10311 -0.00000 -0.00002 -0.00001 -0.00003 0.10308 D50 1.18033 -0.00000 -0.00000 -0.00003 -0.00003 1.18030 D51 -1.95924 0.00000 -0.00000 0.00002 0.00002 -1.95922 D52 -0.93668 -0.00000 -0.00007 0.00001 -0.00006 -0.93674 D53 2.20694 -0.00000 -0.00007 0.00006 -0.00001 2.20693 D54 1.11436 0.00000 0.00002 -0.00001 0.00001 1.11437 D55 -0.98356 0.00000 -0.00001 -0.00001 -0.00002 -0.98357 D56 -3.07783 0.00000 0.00001 0.00001 0.00001 -3.07782 D57 -1.06017 -0.00000 0.00001 0.00003 0.00004 -1.06012 D58 3.12510 -0.00000 -0.00002 0.00003 0.00001 3.12511 D59 1.03083 0.00000 0.00000 0.00004 0.00004 1.03087 D60 -3.12770 0.00000 0.00005 -0.00001 0.00003 -3.12766 D61 1.05757 -0.00000 0.00001 -0.00001 0.00000 1.05757 D62 -1.03670 0.00000 0.00003 0.00000 0.00003 -1.03667 D63 1.88111 0.00000 -0.00030 -0.00002 -0.00033 1.88078 D64 -1.24198 0.00000 -0.00028 -0.00007 -0.00034 -1.24233 D65 -2.23287 -0.00000 -0.00034 -0.00004 -0.00038 -2.23325 D66 0.92722 -0.00000 -0.00032 -0.00008 -0.00040 0.92682 D67 -0.14821 -0.00000 -0.00035 -0.00000 -0.00036 -0.14856 D68 3.01188 -0.00000 -0.00033 -0.00004 -0.00037 3.01151 D69 0.00257 -0.00000 -0.00006 0.00002 -0.00004 0.00253 D70 3.13805 -0.00000 0.00004 -0.00005 -0.00002 3.13803 D71 -3.14096 -0.00000 -0.00006 -0.00003 -0.00009 -3.14105 D72 -0.00549 -0.00000 0.00004 -0.00010 -0.00006 -0.00555 D73 -3.14003 0.00000 -0.00003 0.00004 0.00001 -3.14003 D74 0.00734 0.00000 -0.00001 0.00004 0.00003 0.00737 D75 0.00347 0.00000 -0.00003 0.00008 0.00005 0.00352 D76 -3.13235 0.00000 -0.00001 0.00009 0.00007 -3.13227 D77 3.13902 0.00000 0.00007 -0.00004 0.00004 3.13906 D78 -0.00043 0.00000 0.00006 -0.00004 0.00003 -0.00040 D79 0.00343 0.00000 -0.00002 0.00003 0.00001 0.00344 D80 -3.13601 0.00000 -0.00003 0.00003 0.00000 -3.13601 D81 0.00039 -0.00000 0.00001 -0.00001 0.00000 0.00040 D82 3.14100 -0.00000 0.00001 -0.00002 -0.00001 3.14099 D83 3.13606 -0.00000 -0.00001 -0.00001 -0.00002 3.13604 D84 -0.00651 -0.00000 -0.00001 -0.00002 -0.00003 -0.00654 D85 0.00448 -0.00000 0.00007 -0.00008 -0.00001 0.00447 D86 -3.12758 -0.00000 0.00009 -0.00008 0.00001 -3.12757 D87 3.13070 0.00000 -0.00003 0.00005 0.00002 3.13072 D88 -0.00137 0.00000 -0.00001 0.00005 0.00004 -0.00133 D89 -2.98457 0.00000 0.00036 -0.00001 0.00035 -2.98423 D90 0.16057 0.00000 0.00036 -0.00004 0.00032 0.16089 D91 0.17298 -0.00000 0.00046 -0.00015 0.00031 0.17330 D92 -2.96506 -0.00000 0.00047 -0.00018 0.00029 -2.96477 D93 3.14126 -0.00000 0.00003 -0.00004 -0.00002 3.14124 D94 0.00084 0.00000 -0.00001 0.00005 0.00005 0.00088 D95 -0.00250 -0.00000 0.00004 -0.00005 -0.00000 -0.00250 D96 3.14026 0.00000 0.00001 0.00005 0.00006 3.14032 D97 3.14012 0.00000 -0.00003 0.00003 0.00001 3.14013 D98 -0.00266 -0.00000 0.00001 -0.00006 -0.00005 -0.00271 D99 -0.00051 0.00000 -0.00002 0.00004 0.00002 -0.00049 D100 3.13990 -0.00000 0.00001 -0.00005 -0.00004 3.13986 D101 -3.13004 -0.00000 0.00004 -0.00002 0.00001 -3.13003 D102 0.02459 0.00000 0.00007 -0.00003 0.00004 0.02462 D103 0.00803 0.00000 0.00003 0.00001 0.00004 0.00807 D104 -3.12053 0.00000 0.00006 -0.00000 0.00006 -3.12047 D105 3.13126 0.00000 -0.00003 0.00002 -0.00001 3.13124 D106 -0.00737 -0.00000 -0.00004 0.00002 -0.00002 -0.00739 D107 -0.00690 -0.00000 -0.00003 -0.00001 -0.00004 -0.00694 D108 3.13765 -0.00000 -0.00004 -0.00001 -0.00005 3.13761 D109 -0.00368 -0.00000 -0.00001 -0.00000 -0.00001 -0.00370 D110 -3.13931 -0.00000 0.00001 -0.00001 -0.00000 -3.13931 D111 3.12505 -0.00000 -0.00004 0.00001 -0.00004 3.12501 D112 -0.01058 -0.00000 -0.00003 0.00000 -0.00002 -0.01061 D113 0.00146 0.00000 0.00000 0.00001 0.00001 0.00147 D114 -3.13857 0.00000 0.00001 0.00000 0.00001 -3.13856 D115 3.14003 0.00000 0.00001 0.00000 0.00002 3.14005 D116 0.00000 0.00000 0.00002 -0.00000 0.00002 0.00002 D117 -0.00190 -0.00000 -0.00001 0.00000 -0.00001 -0.00192 D118 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D119 3.13377 -0.00000 -0.00003 0.00000 -0.00003 3.13374 D120 -0.00518 -0.00000 -0.00002 0.00000 -0.00002 -0.00520 D121 0.00301 0.00000 0.00002 -0.00000 0.00002 0.00302 D122 -3.14123 0.00000 0.00001 -0.00000 0.00001 -3.14122 D123 -3.14014 0.00000 0.00001 0.00000 0.00002 -3.14012 D124 -0.00119 0.00000 0.00000 0.00000 0.00001 -0.00118 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001636 0.000006 NO RMS Displacement 0.000381 0.000004 NO Predicted change in Energy=-1.367491D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726656 -1.696112 2.611531 2 9 0 -3.550254 -0.945891 1.779014 3 9 0 -7.014287 -0.940528 -1.395006 4 8 0 -0.806561 0.243495 -1.275642 5 7 0 -2.093764 2.005824 0.741556 6 7 0 1.552089 -1.086311 0.246637 7 7 0 -1.821818 2.737759 -0.374503 8 7 0 -3.646951 3.560860 0.687876 9 7 0 8.630973 0.996968 -1.681463 10 6 0 -1.513142 -0.230246 -0.148137 11 6 0 -0.883820 -1.608539 0.252318 12 6 0 -1.344707 0.791132 1.011768 13 6 0 -3.002376 -0.426099 -0.478206 14 6 0 -0.802546 -2.554665 -0.956315 15 6 0 0.476986 -1.439951 0.879090 16 6 0 -3.950604 -0.773444 0.486252 17 6 0 -3.475674 -0.263142 -1.784827 18 6 0 2.650335 -0.987600 1.082686 19 6 0 -5.298724 -0.951625 0.214488 20 6 0 -4.820636 -0.432897 -2.110740 21 6 0 -3.191918 2.505299 1.346424 22 6 0 2.390413 -1.278464 2.401073 23 6 0 -5.712038 -0.773901 -1.101092 24 6 0 3.943008 -0.577604 0.508063 25 6 0 -2.780944 3.656343 -0.355275 26 6 0 5.136565 -0.633877 1.248524 27 6 0 3.991955 -0.111399 -0.817549 28 6 0 6.341409 -0.229462 0.690897 29 6 0 5.193237 0.294082 -1.384093 30 6 0 6.379527 0.240288 -0.633455 31 6 0 7.621513 0.657691 -1.212531 32 1 0 -1.548920 -2.039165 1.007359 33 1 0 -0.285853 1.041976 1.096071 34 1 0 -1.697885 0.385175 1.958060 35 1 0 -0.129961 -2.137569 -1.706256 36 1 0 -1.790807 -2.691695 -1.402355 37 1 0 -0.421989 -3.530813 -0.644291 38 1 0 -0.983258 1.201710 -1.348141 39 1 0 -2.757085 -0.002299 -2.552099 40 1 0 -5.996916 -1.216208 0.998385 41 1 0 -5.182164 -0.304967 -3.124251 42 1 0 -3.608772 2.072047 2.244634 43 1 0 3.068738 -1.262324 3.241284 44 1 0 -2.849302 4.420018 -1.117254 45 1 0 5.130123 -1.008066 2.266985 46 1 0 3.072154 -0.071670 -1.389393 47 1 0 7.257695 -0.278459 1.269263 48 1 0 5.221899 0.655140 -2.406587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421298 0.000000 3 F 8.749025 4.698293 0.000000 4 O 4.606837 4.274741 6.320761 0.000000 5 N 5.015567 3.451131 6.120248 2.971832 0.000000 6 N 2.577969 5.329335 8.723477 3.106275 4.806089 7 N 5.922021 4.603738 6.444607 2.839745 1.362083 8 N 7.103847 4.637967 5.994985 4.788332 2.198500 9 N 9.389394 12.811397 15.767375 9.476258 11.041232 10 C 3.844636 2.894112 5.685224 1.412429 2.475618 11 C 2.857829 3.143211 6.382989 2.402219 3.842778 12 C 3.610564 2.910387 6.398074 2.412830 1.452439 13 C 5.006504 2.380209 4.147359 2.430198 2.868387 14 C 3.975563 4.197627 6.433009 2.816324 5.034687 15 C 1.768984 4.156034 7.844750 3.020655 4.301284 16 C 5.219663 1.364277 3.599056 3.744788 3.352218 17 C 6.248275 3.629418 3.623892 2.764076 3.666128 18 C 2.557323 6.239705 9.977279 4.362045 5.619915 19 C 6.527272 2.346257 2.352392 4.881427 4.392730 20 C 7.393781 4.123981 2.362640 4.155441 4.638834 21 C 5.882820 3.496606 5.830923 4.204868 1.349549 22 C 1.728239 5.982398 10.147551 5.104433 5.800724 23 C 7.489381 3.605260 1.345363 5.012910 4.920786 24 C 4.002570 7.609201 11.127251 5.139476 6.570483 25 C 7.053649 5.131041 6.335097 4.048802 2.097490 26 C 4.736395 8.708593 12.438870 6.516283 7.713799 27 C 4.993204 8.020189 11.052523 4.833379 6.629436 28 C 6.112721 9.977087 13.536292 7.428623 8.726466 29 C 6.314763 9.380374 12.269802 6.000992 7.781313 30 C 6.799598 10.287253 13.467314 7.214727 8.763814 31 C 8.228177 11.676009 14.723934 8.438482 10.001127 32 H 2.805227 2.407496 6.070304 3.312661 4.090165 33 H 3.289213 3.882568 7.443628 2.556116 2.079237 34 H 3.261469 2.288026 6.423758 3.357284 2.064729 35 H 4.424021 5.026490 6.994550 2.512505 5.197693 36 H 4.841497 4.032939 5.509208 3.098409 5.172507 37 H 3.909717 4.726549 7.122607 3.846024 5.947248 38 H 5.196170 4.580476 6.400366 0.977065 2.499331 39 H 6.455117 4.503112 4.510311 2.343993 3.914168 40 H 6.931015 2.582365 2.615217 5.851642 5.067746 41 H 8.351565 5.207295 2.598250 4.781638 5.460992 42 H 5.755830 3.054207 5.824098 4.856782 2.135153 43 H 2.463760 6.785973 11.102528 6.139059 6.601581 44 H 8.006145 6.137807 6.794093 4.652012 3.139162 45 H 4.470195 8.694304 12.684693 7.025726 7.974648 46 H 4.914018 7.393197 10.123796 3.893161 5.961848 47 H 6.816590 10.840529 14.533621 8.472379 9.640862 48 H 7.135623 9.850544 12.381183 6.147424 8.078000 6 7 8 9 10 6 N 0.000000 7 N 5.137370 0.000000 8 N 6.987195 2.266551 0.000000 9 N 7.626809 10.677048 12.764589 0.000000 10 C 3.206920 2.992586 4.429959 10.332484 0.000000 11 C 2.491266 4.490328 5.877694 10.052833 1.567196 12 C 3.535767 2.436953 3.616161 10.334895 1.554658 13 C 4.658801 3.378530 4.203696 11.781670 1.537895 14 C 3.024478 5.420993 6.942164 10.105999 2.561449 15 C 1.296498 4.930442 6.484715 8.887211 2.545426 16 C 5.516786 4.195375 4.349603 12.889120 2.576573 17 C 5.484784 3.705356 4.557037 12.172488 2.555654 18 C 1.383786 6.000155 7.778186 6.880921 4.407159 19 C 6.852213 5.103659 4.828558 14.192538 3.870726 20 C 6.826112 4.696859 5.015962 13.534200 3.851284 21 C 6.051016 2.211967 1.324745 12.297314 3.540509 22 C 2.319764 6.448005 7.924889 7.796748 4.778596 23 C 7.394696 5.290888 5.123978 14.463568 4.339863 24 C 2.458377 6.708486 8.646773 5.408356 5.506436 25 C 6.452150 1.328190 1.359135 11.792494 4.093384 26 C 3.749258 7.900711 9.749886 4.843074 6.806775 27 C 2.834764 6.489526 8.608406 4.847197 5.546921 28 C 4.885605 8.750872 10.683345 3.517716 7.899237 29 C 4.221697 7.496788 9.649550 3.521435 6.839447 30 C 5.083166 8.577091 10.644358 2.596131 7.921563 31 C 6.481405 9.705951 11.790598 1.163622 9.239226 32 H 3.332100 4.980263 5.988663 10.958015 2.146774 33 H 2.937546 2.719827 4.219997 9.339514 2.161675 34 H 3.956839 3.315247 3.936648 10.968397 2.202030 35 H 2.783563 5.329612 7.111482 9.304832 2.824678 36 H 4.058496 5.525976 6.848998 11.058827 2.776490 37 H 3.265935 6.428631 7.903598 10.175100 3.511485 38 H 3.769130 2.002648 4.099538 9.622186 1.941980 39 H 5.251380 3.622784 4.897489 11.464921 2.716319 40 H 7.587456 5.911862 5.332835 15.035122 4.731899 41 H 7.571232 5.302002 5.642146 13.949173 4.724887 42 H 6.371947 3.239792 2.154418 12.898892 3.926521 43 H 3.361415 7.279568 8.653523 7.763781 5.791976 44 H 7.179979 2.106513 2.152415 11.993011 4.934517 45 H 4.109775 8.326953 10.020264 5.645030 7.111314 46 H 2.452894 5.733573 7.915598 5.668135 4.752979 47 H 5.852548 9.707579 11.575391 3.495625 8.884758 48 H 4.851778 7.621064 9.832365 3.502062 7.158581 11 12 13 14 15 11 C 0.000000 12 C 2.558828 0.000000 13 C 2.533794 2.539594 0.000000 14 C 1.537060 3.919393 3.098166 0.000000 15 C 1.507666 2.883384 3.869898 2.499700 0.000000 16 C 3.187048 3.084601 1.396411 3.894100 4.494675 17 C 3.560584 3.670621 1.399223 3.617059 4.909670 18 C 3.683113 4.373703 5.891079 4.305299 2.229241 19 C 4.463670 4.393986 2.455447 4.914889 5.834294 20 C 4.739694 4.830153 2.443621 4.688245 6.165877 21 C 4.842318 2.542155 3.458077 6.051028 5.407796 22 C 3.930228 4.490492 6.172434 4.805802 2.450247 23 C 5.083309 5.097753 2.802003 5.224480 6.532133 24 C 4.942317 5.485170 7.016697 5.345415 3.590907 25 C 5.629141 3.484396 4.090290 6.546138 6.173328 26 C 6.179597 6.640300 8.322687 6.619953 4.743196 27 C 5.211451 5.713223 7.009625 5.382940 4.122941 28 C 7.368726 7.760216 9.418693 7.691292 5.991006 29 C 6.574833 6.980825 8.276918 6.651900 5.511070 30 C 7.547116 7.916690 9.406821 7.713506 6.320679 31 C 8.923131 9.238962 10.704244 9.019404 7.734290 32 H 1.094479 2.837659 2.630859 2.163060 2.116556 33 H 2.845120 1.091421 3.465990 4.173138 2.605564 34 H 2.747208 1.088579 2.880148 4.235312 3.037322 35 H 2.164298 4.176188 3.562022 1.090299 2.745736 36 H 2.175729 4.261113 2.730362 1.092881 3.451774 37 H 2.170791 4.719444 4.040449 1.093183 2.738714 38 H 3.235561 2.422476 2.735578 3.781076 3.751166 39 H 3.735490 3.914779 2.130917 3.589056 4.929414 40 H 5.182113 5.066818 3.431015 5.709098 6.478866 41 H 5.619278 5.747535 3.430409 5.379790 7.024309 42 H 4.994137 2.878662 3.744637 6.287085 5.558081 43 H 4.967544 5.354056 7.168842 5.854641 3.511223 44 H 6.487090 4.468260 4.890466 7.270578 7.027718 45 H 6.370789 6.836381 8.603040 6.926629 4.874880 46 H 4.550485 5.100849 6.152707 4.622351 3.708518 47 H 8.311892 8.672465 10.408866 8.666129 6.890523 48 H 7.033763 7.404320 8.516245 6.978544 6.139974 16 17 18 19 20 16 C 0.000000 17 C 2.375661 0.000000 18 C 6.631289 6.802607 0.000000 19 C 1.386735 2.791914 7.996412 0.000000 20 C 2.759944 1.394259 8.143775 2.429883 0.000000 21 C 3.473565 4.189215 6.811888 4.203598 4.820549 22 C 6.643047 7.277611 1.374884 8.000676 8.548138 23 C 2.371141 2.393678 8.645452 1.390383 1.389342 24 C 7.896071 7.771298 1.472852 9.253956 9.147706 25 C 4.658248 4.229496 7.289220 5.281781 4.895291 26 C 9.120152 9.138343 2.516736 10.491209 10.510513 27 C 8.076041 7.531542 2.485672 9.385510 8.912769 28 C 10.308410 10.124498 3.788443 11.672240 11.510073 29 C 9.394021 8.696040 3.767500 10.685902 10.066487 30 C 10.439971 9.934993 4.284825 11.769504 11.317208 31 C 11.783374 11.150023 5.717308 13.098046 12.522109 32 H 2.764360 3.829222 4.329574 3.984020 4.796536 33 H 4.134975 4.491978 3.569392 5.466307 5.746576 34 H 2.929736 4.194050 4.643039 4.218189 5.193837 35 H 4.611425 3.835811 4.102519 5.640199 5.007189 36 H 3.451267 2.980424 5.366853 4.236450 3.844976 37 H 4.618694 4.615570 4.346212 5.583212 5.576347 38 H 4.008911 2.923803 4.889274 5.069705 4.240161 39 H 3.354210 1.083104 6.589588 3.874939 2.153707 40 H 2.155392 3.874438 8.650684 1.082576 3.415241 41 H 3.843428 2.169773 8.916969 3.402783 1.083639 42 H 3.362376 4.659119 7.063143 4.014975 5.168427 43 H 7.556479 8.312009 2.215870 8.903508 9.569448 44 H 5.545822 4.771790 8.020478 6.052087 5.331412 45 H 9.256655 9.541060 2.748151 10.629054 10.886363 46 H 7.302716 6.562552 2.669838 8.568452 7.933912 47 H 11.246514 11.159431 4.665346 12.618612 12.543298 48 H 9.723383 8.767987 4.635360 10.960622 10.105635 21 22 23 24 25 21 C 0.000000 22 C 6.825802 0.000000 23 C 4.805673 8.841349 0.000000 24 C 7.817564 2.546615 9.790191 0.000000 25 C 2.095132 7.661117 5.364197 7.992696 0.000000 26 C 8.900991 3.047165 11.101013 1.405712 9.146863 27 C 7.945937 3.779749 9.730714 1.406054 7.764131 28 C 9.939464 4.431194 12.198083 2.430423 9.970520 29 C 9.091536 4.965502 10.961100 2.429642 8.714978 30 C 10.033083 5.237175 12.143032 2.812229 9.780647 31 C 11.264644 6.646144 13.410647 4.244737 10.859923 32 H 4.844230 4.247288 4.835081 5.704975 5.984435 33 H 3.263312 3.774900 6.129308 4.566406 3.894457 34 H 2.664800 4.436005 5.178348 5.903314 4.150310 35 H 6.344340 4.894945 5.778010 4.891398 6.513238 36 H 6.043810 5.826310 4.375471 6.402790 6.509557 37 H 6.933260 4.717724 5.982796 5.394680 7.569901 38 H 3.719973 5.620456 5.130832 5.556937 3.200419 39 H 4.655707 7.256669 3.381204 7.388290 4.267583 40 H 4.673196 8.504041 2.164392 9.972479 5.993047 41 H 5.643191 9.424480 2.143325 9.825314 5.396764 42 H 1.080859 6.873182 4.870013 8.189366 3.155125 43 H 7.548595 1.079972 9.807998 2.950201 8.446733 44 H 3.138988 8.503290 5.930625 8.587977 1.080965 45 H 9.080062 2.756285 11.355670 2.165259 9.550808 46 H 7.305071 4.035933 8.816932 2.148184 7.016141 47 H 10.814327 5.096218 13.193863 3.414097 10.903947 48 H 9.396834 5.905060 11.103939 3.413268 8.789801 26 27 28 29 30 26 C 0.000000 27 C 2.419043 0.000000 28 C 1.387858 2.794509 0.000000 29 C 2.791951 1.388693 2.428575 0.000000 30 C 2.418876 2.420346 1.405711 1.404861 0.000000 31 C 3.728257 3.731113 2.459419 2.461334 1.432509 32 H 6.835840 6.143929 8.101387 7.524611 8.411210 33 H 5.677530 4.826164 6.760275 6.060610 6.932623 34 H 6.946338 6.350186 8.161724 7.659364 8.484193 35 H 6.223191 4.678178 7.160016 5.861156 7.012741 36 H 7.697419 6.359266 8.750842 7.595530 8.714476 37 H 6.547710 5.586172 7.643638 6.834318 7.777014 38 H 6.896686 5.172864 7.736710 6.242930 7.459606 39 H 8.783697 6.969226 9.661844 8.041126 9.339044 40 H 11.151506 10.212530 12.381538 11.540222 12.568239 41 H 11.211847 9.461649 12.138937 10.537360 11.839513 42 H 9.208430 8.480298 10.330399 9.685256 10.554850 43 H 2.939718 4.318689 4.275704 5.322593 5.313451 44 H 9.742321 8.211355 10.457353 9.043063 10.142755 45 H 1.085045 3.407901 2.134829 3.876847 3.395873 46 H 3.396538 1.083797 3.878212 2.152393 3.406975 47 H 2.150801 3.879143 1.084660 3.410291 2.158845 48 H 3.876684 2.150671 3.410312 1.084748 2.157824 31 32 33 34 35 31 C 0.000000 32 H 9.813144 0.000000 33 H 8.246439 3.331162 0.000000 34 H 9.847746 2.608342 1.779957 0.000000 35 H 8.254852 3.063794 4.241089 4.716972 0.000000 36 H 9.992307 2.508191 4.737860 4.557209 1.777027 37 H 9.086495 2.494581 4.894670 4.871868 1.776001 38 H 8.623018 4.046187 2.546775 3.479711 3.465133 39 H 10.485482 4.275304 4.528426 4.649040 3.489501 40 H 13.923407 4.523495 6.142082 4.686904 6.525730 41 H 12.981353 5.768717 6.602971 6.200514 5.558228 42 H 11.835189 4.761923 3.663609 2.564986 6.740365 43 H 6.652118 5.188128 4.600545 5.204000 5.956163 44 H 11.126641 6.922862 4.783434 5.202237 7.123460 45 H 4.592255 6.874550 5.908173 6.975547 6.688116 46 H 4.610847 5.565050 4.323650 5.845291 3.823857 47 H 2.677319 8.984718 7.660200 9.006512 8.178475 48 H 2.680284 8.047254 6.538623 8.185746 6.077177 36 37 38 39 40 36 H 0.000000 37 H 1.775512 0.000000 38 H 3.976642 4.817386 0.000000 39 H 3.080334 4.641424 2.458783 0.000000 40 H 5.062803 6.255845 6.040636 4.957420 0.000000 41 H 4.490289 6.262232 4.801609 2.509974 4.300036 42 H 6.268873 7.063534 4.534186 5.294991 4.250763 43 H 6.871802 5.694639 6.599466 8.312110 9.339102 44 H 7.195704 8.326539 3.727322 4.650179 6.793412 45 H 8.012362 6.757642 7.438123 9.297483 11.201057 46 H 5.523866 4.972916 4.250832 5.944471 9.447724 47 H 9.738411 8.556696 8.772401 10.722635 13.290503 48 H 7.835039 7.244402 6.318467 8.007346 11.872556 41 42 43 44 45 41 H 0.000000 42 H 6.078708 0.000000 43 H 10.464891 7.529973 0.000000 44 H 5.638773 4.170378 9.290267 0.000000 45 H 11.657746 9.265845 2.294169 10.226846 0.000000 46 H 8.437886 7.901674 4.781300 7.437268 4.298973 47 H 13.192943 11.160481 4.733309 11.398356 2.460557 48 H 10.472887 10.080785 6.341231 8.998942 4.961547 46 47 48 46 H 0.000000 47 H 4.962858 0.000000 48 H 2.486833 4.304410 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821087 0.0625700 0.0598410 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5212603949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4624592109 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= -0.000000 -0.000012 -0.000027 Rot= 1.000000 0.000014 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48334083 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000987 0.000002980 -0.000000210 2 9 -0.000002658 0.000000963 -0.000006080 3 9 -0.000002231 0.000000503 0.000000676 4 8 0.000000266 0.000009301 -0.000008168 5 7 0.000000075 0.000011465 -0.000006929 6 7 0.000001748 0.000004787 0.000006404 7 7 0.000010990 0.000007409 0.000006278 8 7 0.000012007 0.000010436 0.000010073 9 7 0.000000069 -0.000001018 0.000001372 10 6 -0.000008676 -0.000000481 0.000009328 11 6 0.000001910 0.000000305 0.000006618 12 6 0.000001157 -0.000009432 -0.000001123 13 6 0.000009025 0.000003364 -0.000006904 14 6 -0.000000657 -0.000004233 -0.000000516 15 6 -0.000001938 -0.000004328 -0.000006363 16 6 -0.000003636 -0.000001467 0.000011763 17 6 0.000004015 0.000000272 0.000003511 18 6 -0.000002114 -0.000000961 -0.000005912 19 6 0.000005576 0.000001387 0.000002371 20 6 -0.000004576 -0.000000438 0.000000634 21 6 -0.000004641 -0.000012404 0.000001031 22 6 0.000004167 -0.000001616 0.000002634 23 6 0.000004209 0.000000354 -0.000004936 24 6 -0.000001190 -0.000001643 -0.000000544 25 6 -0.000016016 -0.000013462 -0.000013764 26 6 0.000001199 0.000000293 0.000001884 27 6 -0.000000829 -0.000001365 0.000002221 28 6 -0.000000701 -0.000000625 0.000000853 29 6 0.000000876 -0.000000326 -0.000000517 30 6 0.000001019 -0.000000546 0.000000708 31 6 -0.000001312 -0.000001397 -0.000001352 32 1 0.000001700 -0.000001136 -0.000001386 33 1 -0.000003735 0.000003098 0.000001370 34 1 -0.000001481 -0.000000684 -0.000001398 35 1 -0.000000774 0.000000024 0.000002474 36 1 -0.000001419 -0.000000222 -0.000000445 37 1 -0.000000709 -0.000000977 0.000000246 38 1 0.000000733 -0.000000678 -0.000003771 39 1 -0.000000105 -0.000000314 0.000000242 40 1 -0.000000840 0.000000873 -0.000001493 41 1 0.000000624 0.000000247 0.000000135 42 1 -0.000001241 0.000002884 -0.000000997 43 1 -0.000001344 0.000000273 0.000001602 44 1 0.000002741 -0.000000041 -0.000001562 45 1 0.000000127 0.000000152 -0.000000140 46 1 -0.000000286 -0.000000057 -0.000000563 47 1 0.000000016 -0.000000600 0.000000584 48 1 -0.000000154 -0.000000919 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016016 RMS 0.000004435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012600 RMS 0.000002227 Search for a local minimum. Step number 18 out of a maximum of 200 All quantities printed in internal units (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= -1.33D-08 DEPred=-1.37D-08 R= 9.76D-01 Trust test= 9.76D-01 RLast= 1.97D-03 DXMaxT set to 2.01D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00138 0.00242 0.00306 0.00377 0.00521 Eigenvalues --- 0.00684 0.00959 0.01223 0.01277 0.01444 Eigenvalues --- 0.01724 0.01736 0.01755 0.01832 0.01982 Eigenvalues --- 0.02020 0.02083 0.02089 0.02098 0.02129 Eigenvalues --- 0.02131 0.02151 0.02161 0.02167 0.02168 Eigenvalues --- 0.02197 0.02200 0.02227 0.02238 0.02242 Eigenvalues --- 0.02336 0.02365 0.02451 0.02742 0.03360 Eigenvalues --- 0.04204 0.04570 0.04829 0.04900 0.05312 Eigenvalues --- 0.05559 0.05600 0.05662 0.05928 0.06959 Eigenvalues --- 0.07277 0.08118 0.08268 0.09358 0.12770 Eigenvalues --- 0.15150 0.15919 0.15987 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16012 Eigenvalues --- 0.16024 0.16111 0.16175 0.16969 0.17511 Eigenvalues --- 0.18189 0.18998 0.20937 0.22037 0.22506 Eigenvalues --- 0.22958 0.23351 0.23521 0.23740 0.23895 Eigenvalues --- 0.24334 0.24555 0.24834 0.24883 0.24971 Eigenvalues --- 0.25026 0.25054 0.25401 0.25708 0.25824 Eigenvalues --- 0.27169 0.28245 0.28669 0.29222 0.30512 Eigenvalues --- 0.31990 0.32220 0.33955 0.34156 0.34435 Eigenvalues --- 0.34523 0.34631 0.34827 0.34962 0.35378 Eigenvalues --- 0.35410 0.35429 0.35443 0.35540 0.35580 Eigenvalues --- 0.35649 0.35848 0.35879 0.35959 0.36051 Eigenvalues --- 0.37718 0.40620 0.41104 0.41859 0.42564 Eigenvalues --- 0.44601 0.44681 0.44780 0.44840 0.46075 Eigenvalues --- 0.46337 0.46610 0.46675 0.47161 0.47578 Eigenvalues --- 0.47663 0.47791 0.48315 0.50219 0.50995 Eigenvalues --- 0.52106 0.52817 0.54069 0.56019 0.57343 Eigenvalues --- 0.60902 0.65097 1.25396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.70387755D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25505 -0.21900 -0.03444 -0.00162 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021330 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 3.34290 0.00000 -0.00000 0.00000 -0.00000 3.34289 R2 3.26590 0.00000 -0.00000 0.00000 -0.00000 3.26589 R3 2.57811 -0.00001 -0.00001 -0.00001 -0.00001 2.57810 R4 2.54237 0.00000 0.00000 0.00000 0.00000 2.54237 R5 2.66910 0.00001 0.00000 0.00002 0.00002 2.66912 R6 1.84638 -0.00000 0.00001 0.00000 0.00001 1.84639 R7 2.57396 -0.00000 -0.00000 -0.00000 -0.00000 2.57396 R8 2.74471 0.00000 0.00001 0.00001 0.00002 2.74474 R9 2.55028 -0.00000 -0.00000 -0.00000 -0.00000 2.55028 R10 2.45003 -0.00000 0.00000 -0.00000 0.00000 2.45003 R11 2.61498 -0.00000 -0.00000 -0.00000 -0.00001 2.61497 R12 2.50992 -0.00000 0.00000 -0.00000 0.00000 2.50992 R13 2.50340 0.00000 0.00000 0.00000 0.00000 2.50341 R14 2.56839 0.00000 -0.00001 0.00000 -0.00001 2.56838 R15 2.19893 -0.00000 0.00000 -0.00000 -0.00000 2.19893 R16 2.96157 0.00001 0.00000 0.00002 0.00002 2.96159 R17 2.93788 -0.00000 -0.00000 -0.00001 -0.00001 2.93786 R18 2.90620 -0.00001 -0.00001 -0.00003 -0.00004 2.90616 R19 2.90462 0.00000 -0.00001 0.00001 0.00000 2.90463 R20 2.84908 -0.00000 0.00000 -0.00000 0.00000 2.84908 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06826 R22 2.06249 -0.00000 0.00000 -0.00000 -0.00000 2.06248 R23 2.05712 -0.00000 -0.00000 0.00000 -0.00000 2.05712 R24 2.63883 0.00000 0.00001 0.00000 0.00001 2.63885 R25 2.64415 -0.00000 -0.00000 -0.00001 -0.00001 2.64414 R26 2.06037 -0.00000 -0.00000 -0.00000 -0.00000 2.06036 R27 2.06525 0.00000 -0.00000 0.00000 0.00000 2.06525 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.62055 -0.00000 -0.00000 -0.00001 -0.00001 2.62054 R30 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R31 2.04677 -0.00000 -0.00000 0.00000 0.00000 2.04677 R32 2.59815 0.00000 -0.00000 0.00000 0.00000 2.59816 R33 2.78329 -0.00000 0.00000 -0.00000 -0.00000 2.78328 R34 2.62744 0.00000 0.00000 0.00000 0.00001 2.62745 R35 2.04577 -0.00000 -0.00000 -0.00000 -0.00000 2.04577 R36 2.62548 -0.00000 -0.00000 -0.00000 -0.00001 2.62547 R37 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R38 2.04253 -0.00000 0.00000 -0.00000 -0.00000 2.04253 R39 2.04085 0.00000 0.00000 0.00000 0.00000 2.04085 R40 2.65641 0.00000 -0.00000 0.00000 0.00000 2.65641 R41 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65705 R42 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R43 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R44 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R45 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R46 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R47 2.65641 0.00000 -0.00000 0.00000 0.00000 2.65641 R48 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R49 2.65480 -0.00000 0.00000 0.00000 0.00000 2.65480 R50 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R51 2.70705 -0.00000 0.00000 -0.00000 -0.00000 2.70705 A1 1.55241 0.00000 -0.00000 0.00001 0.00001 1.55242 A2 1.87308 0.00001 -0.00002 0.00003 0.00000 1.87308 A3 2.09310 -0.00000 0.00002 0.00000 0.00002 2.09312 A4 1.90798 0.00000 -0.00000 0.00001 0.00001 1.90798 A5 2.27286 -0.00000 -0.00001 -0.00002 -0.00003 2.27283 A6 1.96368 0.00000 -0.00000 0.00001 0.00000 1.96368 A7 1.78811 -0.00000 -0.00000 -0.00000 -0.00000 1.78810 A8 1.79123 0.00000 0.00000 0.00001 0.00001 1.79124 A9 1.87347 0.00000 -0.00002 0.00004 0.00001 1.87348 A10 1.89761 0.00000 -0.00002 0.00002 -0.00000 1.89761 A11 1.93458 -0.00000 0.00002 -0.00002 0.00000 1.93459 A12 1.92159 0.00000 0.00000 -0.00000 -0.00000 1.92159 A13 1.90889 -0.00000 0.00000 -0.00001 -0.00001 1.90889 A14 1.92699 -0.00000 0.00002 -0.00002 -0.00001 1.92698 A15 1.94084 0.00000 -0.00001 0.00002 0.00001 1.94085 A16 1.95016 0.00000 0.00000 0.00001 0.00001 1.95017 A17 1.85280 0.00000 0.00001 -0.00000 0.00000 1.85280 A18 1.92623 0.00000 -0.00001 0.00001 0.00000 1.92623 A19 1.90965 -0.00000 0.00001 -0.00003 -0.00002 1.90963 A20 1.88147 -0.00000 0.00000 -0.00001 -0.00001 1.88146 A21 1.93346 -0.00000 -0.00001 0.00000 -0.00001 1.93345 A22 1.89916 -0.00000 0.00001 -0.00001 0.00000 1.89916 A23 1.88208 0.00000 -0.00002 -0.00001 -0.00003 1.88206 A24 1.88992 0.00000 -0.00001 0.00002 0.00001 1.88993 A25 1.94809 -0.00000 0.00001 -0.00001 -0.00000 1.94809 A26 1.91062 -0.00000 0.00001 0.00001 0.00002 1.91064 A27 2.14243 0.00000 -0.00001 -0.00001 -0.00002 2.14241 A28 2.10964 -0.00000 0.00001 -0.00000 0.00001 2.10965 A29 2.03112 0.00000 0.00000 0.00001 0.00001 2.03113 A30 1.91559 -0.00000 0.00001 -0.00001 0.00000 1.91559 A31 1.92868 0.00000 0.00000 0.00001 0.00001 1.92869 A32 1.92156 0.00000 -0.00000 0.00001 0.00001 1.92156 A33 1.90188 0.00000 -0.00000 0.00000 0.00000 1.90188 A34 1.89988 0.00000 -0.00001 -0.00000 -0.00001 1.89987 A35 1.89581 -0.00000 -0.00001 -0.00000 -0.00001 1.89580 A36 1.98253 -0.00000 0.00000 -0.00001 -0.00001 1.98253 A37 2.11570 -0.00000 0.00000 -0.00001 -0.00000 2.11569 A38 2.18483 0.00000 -0.00000 0.00002 0.00001 2.18484 A39 2.07903 0.00000 -0.00000 -0.00000 -0.00000 2.07903 A40 2.04288 0.00000 0.00000 0.00001 0.00001 2.04289 A41 2.16126 -0.00000 -0.00000 -0.00001 -0.00001 2.16125 A42 2.12987 0.00000 -0.00000 -0.00000 -0.00000 2.12987 A43 2.05460 -0.00000 0.00000 -0.00000 0.00000 2.05460 A44 2.09870 -0.00000 0.00000 0.00000 0.00000 2.09871 A45 1.99788 0.00000 0.00000 0.00000 0.00001 1.99788 A46 2.07225 -0.00000 0.00001 -0.00000 0.00000 2.07226 A47 2.21295 -0.00000 -0.00001 -0.00000 -0.00001 2.21295 A48 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04654 A49 2.11353 0.00000 0.00000 0.00000 0.00001 2.11354 A50 2.12312 -0.00000 -0.00000 -0.00001 -0.00001 2.12311 A51 2.07023 -0.00000 0.00000 -0.00000 -0.00000 2.07023 A52 2.12478 0.00000 0.00000 -0.00000 -0.00000 2.12478 A53 2.08817 0.00000 -0.00000 0.00001 0.00000 2.08818 A54 1.93007 -0.00000 0.00000 -0.00001 -0.00001 1.93006 A55 2.13878 0.00000 0.00001 0.00002 0.00003 2.13881 A56 2.21433 -0.00000 -0.00001 -0.00001 -0.00002 2.21431 A57 1.92825 -0.00000 0.00000 -0.00001 -0.00001 1.92825 A58 2.11009 -0.00000 -0.00001 -0.00000 -0.00001 2.11008 A59 2.24480 0.00000 0.00001 0.00001 0.00002 2.24482 A60 2.06988 -0.00000 0.00000 -0.00001 -0.00001 2.06987 A61 2.08596 0.00000 -0.00000 0.00000 0.00000 2.08596 A62 2.12735 0.00000 0.00000 0.00000 0.00001 2.12735 A63 2.12769 0.00000 -0.00001 0.00000 -0.00000 2.12769 A64 2.08366 -0.00000 0.00000 -0.00001 -0.00000 2.08366 A65 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A66 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A67 2.12241 -0.00000 -0.00001 -0.00001 -0.00002 2.12239 A68 2.15359 0.00000 0.00001 0.00001 0.00002 2.15361 A69 2.11041 -0.00000 -0.00000 -0.00000 -0.00000 2.11040 A70 2.09808 0.00000 -0.00000 0.00000 0.00000 2.09809 A71 2.07462 -0.00000 0.00000 -0.00000 0.00000 2.07462 A72 2.10779 -0.00000 0.00000 -0.00000 -0.00000 2.10779 A73 2.07151 0.00000 0.00000 0.00000 0.00000 2.07152 A74 2.10388 -0.00000 -0.00000 -0.00000 -0.00000 2.10387 A75 2.09376 -0.00000 0.00000 -0.00000 0.00000 2.09376 A76 2.10129 -0.00000 -0.00000 -0.00000 -0.00000 2.10129 A77 2.08811 0.00000 0.00000 0.00000 0.00000 2.08811 A78 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A79 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A80 2.08758 0.00000 -0.00000 0.00000 0.00000 2.08758 A81 2.08666 0.00000 -0.00000 0.00000 -0.00000 2.08666 A82 2.09639 0.00000 0.00000 -0.00000 0.00000 2.09639 A83 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A84 3.14033 -0.00000 0.00002 -0.00003 -0.00001 3.14031 A85 3.14097 -0.00000 0.00001 -0.00006 -0.00005 3.14092 D1 0.00482 -0.00000 0.00001 -0.00006 -0.00004 0.00478 D2 -3.12028 -0.00000 0.00001 -0.00003 -0.00002 -3.12030 D3 -0.00502 0.00000 -0.00001 0.00004 0.00003 -0.00498 D4 3.12788 0.00000 -0.00002 0.00001 -0.00001 3.12788 D5 -2.82278 -0.00000 -0.00012 -0.00006 -0.00018 -2.82295 D6 -0.74450 0.00000 -0.00014 -0.00004 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3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D98 -0.00271 0.00000 -0.00001 0.00001 -0.00001 -0.00272 D99 -0.00049 -0.00000 0.00000 -0.00000 0.00000 -0.00049 D100 3.13986 0.00000 -0.00001 0.00001 -0.00000 3.13985 D101 -3.13003 0.00000 0.00001 0.00000 0.00001 -3.13001 D102 0.02462 0.00000 0.00002 0.00000 0.00002 0.02464 D103 0.00807 -0.00000 0.00001 -0.00001 0.00000 0.00807 D104 -3.12047 -0.00000 0.00002 -0.00001 0.00001 -3.12045 D105 3.13124 -0.00000 -0.00001 -0.00000 -0.00001 3.13123 D106 -0.00739 0.00000 -0.00001 -0.00000 -0.00001 -0.00740 D107 -0.00694 0.00000 -0.00001 0.00001 -0.00000 -0.00694 D108 3.13761 0.00000 -0.00002 0.00001 -0.00000 3.13760 D109 -0.00370 0.00000 -0.00001 0.00000 -0.00000 -0.00370 D110 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D111 3.12501 -0.00000 -0.00001 0.00000 -0.00001 3.12500 D112 -0.01061 0.00000 -0.00001 0.00000 -0.00001 -0.01061 D113 0.00147 -0.00000 0.00000 -0.00000 0.00000 0.00147 D114 -3.13856 -0.00000 0.00000 -0.00000 0.00000 -3.13856 D115 3.14005 -0.00000 0.00001 -0.00000 0.00000 3.14005 D116 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00002 D117 -0.00192 0.00000 -0.00000 0.00001 0.00000 -0.00192 D118 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D119 3.13374 0.00000 -0.00001 0.00001 -0.00000 3.13374 D120 -0.00520 -0.00000 -0.00001 -0.00000 -0.00001 -0.00521 D121 0.00302 -0.00000 0.00001 -0.00001 0.00000 0.00302 D122 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D123 -3.14012 -0.00000 0.00001 -0.00001 -0.00000 -3.14012 D124 -0.00118 0.00000 0.00000 -0.00000 0.00000 -0.00118 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001049 0.000006 NO RMS Displacement 0.000213 0.000004 NO Predicted change in Energy=-6.940687D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726704 -1.695754 2.611614 2 9 0 -3.550273 -0.946098 1.778909 3 9 0 -7.014154 -0.940671 -1.395275 4 8 0 -0.806513 0.243713 -1.275498 5 7 0 -2.093994 2.005869 0.741664 6 7 0 1.552157 -1.086246 0.246657 7 7 0 -1.822159 2.737772 -0.374439 8 7 0 -3.647214 3.560863 0.688073 9 7 0 8.631127 0.996594 -1.681609 10 6 0 -1.513151 -0.230129 -0.148057 11 6 0 -0.883776 -1.608407 0.252401 12 6 0 -1.344873 0.791206 1.011898 13 6 0 -3.002328 -0.426062 -0.478236 14 6 0 -0.802521 -2.554562 -0.956212 15 6 0 0.477041 -1.439794 0.879144 16 6 0 -3.950580 -0.773556 0.486154 17 6 0 -3.475564 -0.263031 -1.784866 18 6 0 2.650407 -0.987505 1.082691 19 6 0 -5.298671 -0.951802 0.214302 20 6 0 -4.820501 -0.432843 -2.110861 21 6 0 -3.192125 2.505310 1.346598 22 6 0 2.390485 -1.278233 2.401109 23 6 0 -5.711928 -0.773987 -1.101286 24 6 0 3.943099 -0.577627 0.508027 25 6 0 -2.781409 3.656229 -0.355249 26 6 0 5.136670 -0.633990 1.248459 27 6 0 3.992046 -0.111442 -0.817589 28 6 0 6.341530 -0.229674 0.690796 29 6 0 5.193345 0.293938 -1.384170 30 6 0 6.379651 0.240059 -0.633562 31 6 0 7.621652 0.657361 -1.212674 32 1 0 -1.548843 -2.039044 1.007463 33 1 0 -0.286045 1.042115 1.096313 34 1 0 -1.698137 0.385202 1.958137 35 1 0 -0.129915 -2.137506 -1.706153 36 1 0 -1.790781 -2.691582 -1.402262 37 1 0 -0.421996 -3.530719 -0.644169 38 1 0 -0.983399 1.201893 -1.348067 39 1 0 -2.756951 -0.002079 -2.552077 40 1 0 -5.996895 -1.216501 0.998131 41 1 0 -5.181985 -0.304848 -3.124379 42 1 0 -3.608871 2.072138 2.244896 43 1 0 3.068800 -1.262028 3.241327 44 1 0 -2.849857 4.419855 -1.117271 45 1 0 5.130226 -1.008179 2.266920 46 1 0 3.072235 -0.071648 -1.389413 47 1 0 7.257828 -0.278741 1.269138 48 1 0 5.222007 0.654983 -2.406668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421303 0.000000 3 F 8.749069 4.698292 0.000000 4 O 4.606727 4.274724 6.320753 0.000000 5 N 5.015483 3.451193 6.120178 2.971824 0.000000 6 N 2.577963 5.329374 8.723464 3.106296 4.806311 7 N 5.921941 4.603714 6.444366 2.839678 1.362080 8 N 7.103746 4.638105 5.995034 4.788390 2.198493 9 N 9.389377 12.811547 15.767365 9.476329 11.041699 10 C 3.844580 2.894076 5.685197 1.412440 2.475614 11 C 2.857825 3.143101 6.382965 2.402248 3.842785 12 C 3.610471 2.910382 6.398018 2.412833 1.452451 13 C 5.006493 2.380206 4.147352 2.430191 2.868364 14 C 3.975609 4.197402 6.432869 2.816435 5.034701 15 C 1.768983 4.156028 7.844750 3.020628 4.301362 16 C 5.219676 1.364269 3.599054 3.744784 3.352222 17 C 6.248264 3.629415 3.623892 2.764069 3.666059 18 C 2.557315 6.239781 9.977287 4.362024 5.620137 19 C 6.527305 2.346257 2.352392 4.881418 4.392707 20 C 7.393795 4.123981 2.362639 4.155437 4.638755 21 C 5.882724 3.496767 5.831000 4.204920 1.349548 22 C 1.728237 5.982479 10.147597 5.104366 5.800831 23 C 7.489410 3.605259 1.345365 5.012899 4.920722 24 C 4.002559 7.609305 11.127252 5.139492 6.570809 25 C 7.053571 5.131004 6.334767 4.048745 2.097486 26 C 4.736384 8.708718 12.438887 6.516298 7.714156 27 C 4.993189 8.020288 11.052501 4.833424 6.629794 28 C 6.112708 9.977225 13.536303 7.428656 8.726873 29 C 6.314749 9.380491 12.269777 6.001053 7.781722 30 C 6.799584 10.287389 13.467306 7.214780 8.764245 31 C 8.228162 11.676154 14.723922 8.438544 10.001585 32 H 2.805221 2.407359 6.070354 3.312695 4.090129 33 H 3.289031 3.882539 7.443581 2.556133 2.079250 34 H 3.261483 2.287988 6.423655 3.357292 2.064721 35 H 4.424031 5.026326 6.994412 2.512659 5.197785 36 H 4.841551 4.032663 5.509026 3.098517 5.172465 37 H 3.909825 4.726276 7.122433 3.846137 5.947261 38 H 5.196142 4.580468 6.400220 0.977069 2.499354 39 H 6.455084 4.503107 4.510313 2.343987 3.914089 40 H 6.931075 2.582381 2.615204 5.851638 5.067748 41 H 8.351578 5.207295 2.598252 4.781635 5.460896 42 H 5.755754 3.054558 5.824415 4.856905 2.135170 43 H 2.463751 6.786060 11.102581 6.138976 6.601660 44 H 8.006063 6.137743 6.793666 4.651929 3.139155 45 H 4.470187 8.694427 12.684723 7.025726 7.974976 46 H 4.914006 7.393276 10.123758 3.893214 5.962172 47 H 6.816578 10.840677 14.533641 8.472410 9.641278 48 H 7.135606 9.850655 12.381141 6.147499 8.078413 6 7 8 9 10 6 N 0.000000 7 N 5.137595 0.000000 8 N 6.987412 2.266547 0.000000 9 N 7.626811 10.677621 12.765129 0.000000 10 C 3.207000 2.992519 4.430007 10.332618 0.000000 11 C 2.491276 4.490296 5.877733 10.052850 1.567204 12 C 3.535987 2.436976 3.616163 10.335266 1.554651 13 C 4.658825 3.378375 4.203776 11.781737 1.537874 14 C 3.024460 5.420971 6.942217 10.105970 2.561465 15 C 1.296499 4.930502 6.484795 8.887213 2.545446 16 C 5.516815 4.195261 4.349712 12.889219 2.576547 17 C 5.484774 3.705113 4.557088 12.172481 2.555639 18 C 1.383783 6.000398 7.778394 6.880916 4.407218 19 C 6.852223 5.103499 4.828655 14.192603 3.870695 20 C 6.826097 4.696596 5.016007 13.534173 3.851267 21 C 6.051228 2.211971 1.324746 12.297787 3.540561 22 C 2.319766 6.448127 7.924970 7.796732 4.778613 23 C 7.394686 5.290657 5.124039 14.463573 4.339834 24 C 2.458375 6.708861 8.647101 5.408353 5.506529 25 C 6.452376 1.328191 1.359130 11.793171 4.093310 26 C 3.749250 7.901131 9.750253 4.843070 6.806869 27 C 2.834770 6.489945 8.608783 4.847200 5.547031 28 C 4.885598 8.751359 10.683781 3.517711 7.899347 29 C 4.221701 7.497279 9.649999 3.521439 6.839569 30 C 5.083165 8.577611 10.644833 2.596130 7.921686 31 C 6.481403 9.706510 11.791120 1.163622 9.239355 32 H 3.332094 4.980193 5.988667 10.958011 2.146783 33 H 2.937826 2.719929 4.219978 9.339961 2.161677 34 H 3.957112 3.315250 3.936596 10.968831 2.202023 35 H 2.783519 5.329680 7.111619 9.304786 2.824729 36 H 4.058482 5.525874 6.849008 11.058790 2.776484 37 H 3.265930 6.428623 7.903635 10.175062 3.511502 38 H 3.769320 2.002596 4.099575 9.622500 1.941996 39 H 5.251356 3.622530 4.897520 11.464876 2.716314 40 H 7.587480 5.911737 5.332949 15.035219 4.731874 41 H 7.571205 5.301710 5.642166 13.949100 4.724873 42 H 6.372171 3.239804 2.154408 12.899294 3.926665 43 H 3.361422 7.279674 8.653568 7.763772 5.791978 44 H 7.180193 2.106505 2.152420 11.993756 4.934420 45 H 4.109760 8.327340 10.020596 5.645024 7.111394 46 H 2.452911 5.733944 7.915938 5.668139 4.753088 47 H 5.852539 9.708082 11.575842 3.495617 8.884867 48 H 4.851785 7.621564 9.832835 3.502072 7.158708 11 12 13 14 15 11 C 0.000000 12 C 2.558826 0.000000 13 C 2.533778 2.539567 0.000000 14 C 1.537062 3.919410 3.098084 0.000000 15 C 1.507667 2.883463 3.869902 2.499704 0.000000 16 C 3.186989 3.084574 1.396417 3.893928 4.494679 17 C 3.560598 3.670579 1.399219 3.617035 4.909665 18 C 3.683117 4.373910 5.891106 4.305288 2.229241 19 C 4.463617 4.393945 2.455443 4.914703 5.834295 20 C 4.739700 4.830105 2.443617 4.688184 6.165876 21 C 4.842356 2.542148 3.458177 6.051070 5.407878 22 C 3.930235 4.490588 6.172459 4.805821 2.450255 23 C 5.083283 5.097700 2.801994 5.224344 6.532131 24 C 4.942325 5.485457 7.016740 5.345388 3.590907 25 C 5.629089 3.484406 4.090115 6.546074 6.173385 26 C 6.179595 6.640598 8.322740 6.619907 4.743190 27 C 5.211470 5.713537 7.009666 5.382929 4.122946 28 C 7.368728 7.760547 9.418752 7.691243 5.991002 29 C 6.574853 6.981169 8.276967 6.651881 5.511075 30 C 7.547127 7.917043 9.406879 7.713470 6.320680 31 C 8.923142 9.239330 10.704306 9.019364 7.734290 32 H 1.094478 2.837594 2.630899 2.163048 2.116548 33 H 2.845124 1.091420 3.465969 4.173211 2.605635 34 H 2.747216 1.088579 2.880100 4.235301 3.037473 35 H 2.164298 4.176276 3.561962 1.090296 2.745716 36 H 2.175738 4.261082 2.730247 1.092883 3.451782 37 H 2.170798 4.719460 4.040364 1.093185 2.738744 38 H 3.235616 2.422553 2.735493 3.781168 3.751249 39 H 3.735528 3.914740 2.130913 3.589116 4.929402 40 H 5.182054 5.066792 3.431017 5.708886 6.478878 41 H 5.619298 5.747483 3.430404 5.379765 7.024306 42 H 4.994255 2.878673 3.744909 6.287213 5.558203 43 H 4.967546 5.354123 7.168862 5.854666 3.511229 44 H 6.487019 4.468269 4.890248 7.270490 7.027760 45 H 6.370775 6.836649 8.603091 6.926570 4.874868 46 H 4.550517 5.101142 6.152737 4.622365 3.708531 47 H 8.311888 8.672797 10.408930 8.666070 6.890516 48 H 7.033788 7.404665 8.516290 6.978535 6.139980 16 17 18 19 20 16 C 0.000000 17 C 2.375670 0.000000 18 C 6.631339 6.802593 0.000000 19 C 1.386731 2.791916 7.996450 0.000000 20 C 2.759952 1.394261 8.143764 2.429886 0.000000 21 C 3.473698 4.189285 6.812092 4.203718 4.820619 22 C 6.643106 7.277606 1.374885 8.000737 8.548150 23 C 2.371142 2.393675 8.645461 1.390386 1.389339 24 C 7.896140 7.771286 1.472851 9.254003 9.147689 25 C 4.658102 4.229214 7.289483 5.281566 4.894954 26 C 9.120235 9.138339 2.516735 10.491273 10.510506 27 C 8.076103 7.531521 2.485668 9.385543 8.912734 28 C 10.308502 10.124493 3.788440 11.672309 11.510061 29 C 9.394095 8.696020 3.767497 10.685943 10.066450 30 C 10.440060 9.934982 4.284821 11.769562 11.317182 31 C 11.783467 11.150011 5.717304 13.098107 12.522079 32 H 2.764337 3.829305 4.329561 3.984019 4.796621 33 H 4.134945 4.491951 3.569635 5.466266 5.746543 34 H 2.929667 4.193987 4.643336 4.218101 5.193756 35 H 4.611295 3.835782 4.102480 5.640042 5.007121 36 H 3.451039 2.980393 5.366845 4.236202 3.844895 37 H 4.618493 4.615545 4.346222 5.582987 5.576277 38 H 4.008856 2.923642 4.889437 5.069612 4.239997 39 H 3.354218 1.083104 6.589547 3.874941 2.153710 40 H 2.155394 3.874439 8.650747 1.082575 3.415238 41 H 3.843436 2.169773 8.916940 3.402787 1.083639 42 H 3.362724 4.659374 7.063335 4.015338 5.168713 43 H 7.556538 8.311998 2.215881 8.903577 9.569458 44 H 5.545636 4.771437 8.020740 6.051815 5.330979 45 H 9.256738 9.541060 2.748149 10.629125 10.886365 46 H 7.302763 6.562521 2.669837 8.568467 7.933866 47 H 11.246613 11.159431 4.665344 12.618690 12.543292 48 H 9.723450 8.767960 4.635355 10.960652 10.105584 21 22 23 24 25 21 C 0.000000 22 C 6.825887 0.000000 23 C 4.805760 8.841387 0.000000 24 C 7.817872 2.546609 9.790198 0.000000 25 C 2.095134 7.661261 5.363891 7.993109 0.000000 26 C 8.901329 3.047160 11.101034 1.405713 9.147340 27 C 7.946283 3.779737 9.730702 1.406052 7.764586 28 C 9.939859 4.431185 12.198101 2.430422 9.971082 29 C 9.091940 4.965489 10.961089 2.429640 8.715526 30 C 10.033509 5.237163 12.143036 2.812227 9.781242 31 C 11.265105 6.646131 13.410650 4.244734 10.860575 32 H 4.844228 4.247280 4.835128 5.704963 5.984341 33 H 3.263263 3.774959 6.129263 4.566760 3.894544 34 H 2.664740 4.436223 5.178253 5.903677 4.150284 35 H 6.344459 4.894932 5.777881 4.891345 6.513274 36 H 6.043814 5.826334 4.375288 6.402764 6.509400 37 H 6.933283 4.717781 5.982634 5.394660 7.569844 38 H 3.720025 5.620537 5.130691 5.557171 3.200358 39 H 4.655754 7.256633 3.381202 7.388245 4.267303 40 H 4.673333 8.504134 2.164388 9.972554 5.992869 41 H 5.643241 9.424479 2.143324 9.825270 5.396386 42 H 1.080859 6.873257 4.870339 8.189641 3.155122 43 H 7.548644 1.079973 9.808040 2.950209 8.446867 44 H 3.138993 8.503433 5.930236 8.588403 1.080965 45 H 9.080370 2.756286 11.355701 2.165260 9.551253 46 H 7.305387 4.035924 8.816905 2.148185 7.016531 47 H 10.814733 5.096211 13.193890 3.414096 10.904536 48 H 9.397252 5.905045 11.103914 3.413266 8.790362 26 27 28 29 30 26 C 0.000000 27 C 2.419044 0.000000 28 C 1.387857 2.794509 0.000000 29 C 2.791952 1.388693 2.428576 0.000000 30 C 2.418877 2.420347 1.405712 1.404862 0.000000 31 C 3.728257 3.731112 2.459419 2.461333 1.432508 32 H 6.835813 6.143934 8.101364 7.524615 8.411201 33 H 5.677879 4.826570 6.760669 6.061046 6.933055 34 H 6.946725 6.350551 8.162137 7.659757 8.484612 35 H 6.223119 4.678145 7.159944 5.861118 7.012683 36 H 7.697375 6.359249 8.750793 7.595504 8.714435 37 H 6.547660 5.586170 7.643580 6.834301 7.776972 38 H 6.896931 5.173133 7.736985 6.243225 7.459902 39 H 8.783657 6.969173 9.661800 8.041073 9.338995 40 H 11.151603 10.212587 12.381640 11.540288 12.568328 41 H 11.211810 9.461582 12.138889 10.537284 11.839448 42 H 9.208719 8.480612 10.330733 9.685615 10.555217 43 H 2.939736 4.318685 4.275714 5.322589 5.313452 44 H 9.742824 8.211827 10.457955 9.043646 10.143396 45 H 1.085045 3.407901 2.134829 3.876847 3.395873 46 H 3.396540 1.083798 3.878213 2.152392 3.406974 47 H 2.150800 3.879143 1.084661 3.410292 2.158846 48 H 3.876685 2.150670 3.410313 1.084748 2.157825 31 32 33 34 35 31 C 0.000000 32 H 9.813134 0.000000 33 H 8.246886 3.331080 0.000000 34 H 9.848178 2.608263 1.779967 0.000000 35 H 8.254793 3.063783 4.241247 4.717033 0.000000 36 H 9.992260 2.508210 4.737889 4.557133 1.777027 37 H 9.086446 2.494548 4.894749 4.871855 1.775997 38 H 8.623326 4.046224 2.546924 3.479774 3.465292 39 H 10.485431 4.275404 4.528407 4.648990 3.489549 40 H 13.923500 4.523475 6.142051 4.686830 6.525553 41 H 12.981279 5.768819 6.602937 6.200431 5.558184 42 H 11.835584 4.762013 3.663519 2.564934 6.740551 43 H 6.652116 5.188114 4.600559 5.204194 5.956156 44 H 11.127352 6.922753 4.783536 5.202213 7.123472 45 H 4.592255 6.874509 5.908469 6.975916 6.688031 46 H 4.610845 5.565072 4.324042 5.845619 3.823854 47 H 2.677321 8.984687 7.660584 9.006933 8.178393 48 H 2.680285 8.047266 6.539066 8.186129 6.077153 36 37 38 39 40 36 H 0.000000 37 H 1.775508 0.000000 38 H 3.976676 4.817496 0.000000 39 H 3.080420 4.641490 2.458593 0.000000 40 H 5.062523 6.255577 6.040564 4.957422 0.000000 41 H 4.490262 6.262203 4.801425 2.509978 4.300032 42 H 6.268990 7.063630 4.534293 5.295196 4.251144 43 H 6.871832 5.694708 6.599528 8.312063 9.339209 44 H 7.195512 8.326462 3.727225 4.649817 6.793179 45 H 8.012308 6.757575 7.438343 9.297447 11.201162 46 H 5.523870 4.972948 4.251092 5.944412 9.447760 47 H 9.738352 8.556623 8.772677 10.722594 13.290617 48 H 7.835019 7.244396 6.318766 8.007287 11.872609 41 42 43 44 45 41 H 0.000000 42 H 6.078969 0.000000 43 H 10.464887 7.529995 0.000000 44 H 5.638273 4.170377 9.290407 0.000000 45 H 11.657721 9.266102 2.294207 10.227317 0.000000 46 H 8.437810 7.901975 4.781294 7.437663 4.298975 47 H 13.192900 11.160819 4.733322 11.398993 2.460556 48 H 10.472795 10.081160 6.341222 8.999544 4.961548 46 47 48 46 H 0.000000 47 H 4.962859 0.000000 48 H 2.486829 4.304412 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821115 0.0625678 0.0598404 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5154738842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4566727734 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= 0.000014 0.000000 -0.000019 Rot= 1.000000 0.000006 0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48334083 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002301 -0.000001667 0.000001045 2 9 -0.000003481 0.000000475 -0.000001284 3 9 -0.000001246 0.000000641 0.000000698 4 8 -0.000000871 0.000002986 -0.000004637 5 7 0.000004125 0.000003930 0.000000197 6 7 -0.000000577 0.000001811 0.000004762 7 7 -0.000005262 -0.000007250 -0.000005689 8 7 -0.000010642 -0.000007501 -0.000007005 9 7 0.000000285 -0.000002342 0.000000289 10 6 0.000001523 -0.000000656 0.000004603 11 6 0.000002874 0.000000517 0.000003824 12 6 -0.000000955 -0.000001204 -0.000003071 13 6 0.000000987 0.000001635 -0.000002799 14 6 -0.000000518 -0.000004598 -0.000000576 15 6 -0.000001145 0.000001637 -0.000005620 16 6 -0.000002216 0.000000183 0.000003713 17 6 0.000001757 0.000000681 0.000002333 18 6 0.000000242 -0.000002060 -0.000004255 19 6 0.000002982 0.000001256 0.000000922 20 6 -0.000002048 0.000000288 -0.000000245 21 6 0.000004867 0.000003207 0.000005842 22 6 0.000001400 0.000001041 0.000002522 23 6 0.000001691 -0.000000617 -0.000003083 24 6 -0.000000822 -0.000001323 0.000000419 25 6 0.000010045 0.000010417 0.000004843 26 6 0.000000581 0.000000420 0.000001068 27 6 -0.000000794 -0.000000970 0.000000517 28 6 0.000000002 -0.000000937 0.000000746 29 6 0.000001190 -0.000000548 -0.000000290 30 6 0.000000030 -0.000001433 -0.000000213 31 6 -0.000000883 0.000001220 0.000000533 32 1 0.000000498 0.000000137 -0.000001547 33 1 -0.000002564 0.000002527 0.000001486 34 1 0.000001026 -0.000000959 -0.000000675 35 1 -0.000000066 0.000001313 0.000000534 36 1 -0.000000305 0.000000606 0.000000484 37 1 -0.000000360 0.000000568 0.000000720 38 1 0.000001503 -0.000003363 0.000000963 39 1 -0.000000949 -0.000000813 0.000000081 40 1 -0.000000636 0.000000778 -0.000000756 41 1 0.000000369 0.000000021 0.000000146 42 1 0.000000238 0.000000723 -0.000001248 43 1 -0.000000355 0.000000682 0.000000233 44 1 0.000000792 -0.000000110 -0.000001175 45 1 -0.000000119 0.000000241 0.000000121 46 1 0.000000008 -0.000000119 0.000000038 47 1 0.000000005 -0.000000506 0.000000339 48 1 0.000000094 -0.000000966 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010642 RMS 0.000002676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007859 RMS 0.000001354 Search for a local minimum. Step number 19 out of a maximum of 200 All quantities printed in internal units (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= -3.38D-09 DEPred=-6.94D-09 R= 4.87D-01 Trust test= 4.87D-01 RLast= 9.09D-04 DXMaxT set to 2.01D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00139 0.00242 0.00307 0.00384 0.00512 Eigenvalues --- 0.00689 0.00953 0.01118 0.01281 0.01450 Eigenvalues --- 0.01736 0.01747 0.01822 0.01831 0.01988 Eigenvalues --- 0.02019 0.02083 0.02088 0.02098 0.02129 Eigenvalues --- 0.02131 0.02150 0.02161 0.02167 0.02174 Eigenvalues --- 0.02198 0.02200 0.02227 0.02238 0.02244 Eigenvalues --- 0.02339 0.02409 0.02459 0.02743 0.03667 Eigenvalues --- 0.04415 0.04760 0.04830 0.05097 0.05552 Eigenvalues --- 0.05583 0.05657 0.05885 0.06555 0.07026 Eigenvalues --- 0.07372 0.08184 0.08315 0.09340 0.12884 Eigenvalues --- 0.14906 0.15921 0.15991 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16007 0.16016 Eigenvalues --- 0.16030 0.16099 0.16172 0.16985 0.17529 Eigenvalues --- 0.18190 0.19233 0.20984 0.22034 0.22462 Eigenvalues --- 0.22959 0.23348 0.23526 0.23745 0.23781 Eigenvalues --- 0.24090 0.24557 0.24860 0.24886 0.24968 Eigenvalues --- 0.25027 0.25050 0.25451 0.25574 0.25798 Eigenvalues --- 0.27219 0.28253 0.28663 0.29097 0.30560 Eigenvalues --- 0.31955 0.32275 0.33835 0.34230 0.34434 Eigenvalues --- 0.34527 0.34631 0.34842 0.34948 0.35381 Eigenvalues --- 0.35415 0.35430 0.35444 0.35541 0.35585 Eigenvalues --- 0.35652 0.35843 0.35879 0.35948 0.36048 Eigenvalues --- 0.37801 0.40615 0.41107 0.41858 0.42526 Eigenvalues --- 0.44630 0.44687 0.44743 0.44831 0.45592 Eigenvalues --- 0.46085 0.46604 0.46656 0.47108 0.47468 Eigenvalues --- 0.47554 0.47671 0.48196 0.50187 0.50814 Eigenvalues --- 0.52013 0.53015 0.54015 0.55980 0.57349 Eigenvalues --- 0.60899 0.65154 1.25396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.57691735D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47047 0.52953 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015502 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 3.34289 0.00000 0.00000 0.00000 0.00000 3.34290 R2 3.26589 0.00000 0.00000 0.00000 0.00000 3.26590 R3 2.57810 -0.00000 0.00001 -0.00001 -0.00000 2.57809 R4 2.54237 0.00000 -0.00000 0.00000 0.00000 2.54237 R5 2.66912 0.00000 -0.00001 0.00002 0.00001 2.66913 R6 1.84639 -0.00000 -0.00000 -0.00000 -0.00001 1.84639 R7 2.57396 -0.00000 0.00000 -0.00000 0.00000 2.57396 R8 2.74474 -0.00000 -0.00001 0.00001 -0.00000 2.74473 R9 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R10 2.45003 -0.00000 -0.00000 -0.00000 -0.00000 2.45002 R11 2.61497 -0.00000 0.00000 -0.00001 -0.00000 2.61497 R12 2.50992 0.00000 -0.00000 0.00000 -0.00000 2.50992 R13 2.50341 0.00000 -0.00000 0.00000 0.00000 2.50341 R14 2.56838 0.00000 0.00000 0.00000 0.00001 2.56839 R15 2.19893 -0.00000 0.00000 -0.00000 -0.00000 2.19893 R16 2.96159 0.00000 -0.00001 0.00001 0.00000 2.96159 R17 2.93786 -0.00000 0.00001 -0.00001 -0.00001 2.93786 R18 2.90616 0.00000 0.00002 -0.00002 0.00000 2.90616 R19 2.90463 0.00000 -0.00000 0.00001 0.00001 2.90463 R20 2.84908 -0.00000 -0.00000 -0.00001 -0.00001 2.84907 R21 2.06826 -0.00000 0.00000 -0.00000 -0.00000 2.06826 R22 2.06248 -0.00000 0.00000 -0.00001 -0.00000 2.06248 R23 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R24 2.63885 0.00000 -0.00001 0.00001 0.00001 2.63885 R25 2.64414 -0.00000 0.00000 -0.00001 -0.00000 2.64414 R26 2.06036 0.00000 0.00000 -0.00000 0.00000 2.06036 R27 2.06525 -0.00000 -0.00000 0.00000 0.00000 2.06525 R28 2.06582 -0.00000 -0.00000 0.00000 -0.00000 2.06582 R29 2.62054 -0.00000 0.00000 -0.00001 -0.00000 2.62054 R30 2.63477 0.00000 -0.00000 0.00000 0.00000 2.63477 R31 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R32 2.59816 0.00000 -0.00000 0.00001 0.00000 2.59816 R33 2.78328 -0.00000 0.00000 -0.00000 -0.00000 2.78328 R34 2.62745 0.00000 -0.00000 0.00000 0.00000 2.62745 R35 2.04577 -0.00000 0.00000 -0.00000 -0.00000 2.04577 R36 2.62547 -0.00000 0.00000 -0.00001 -0.00000 2.62546 R37 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R38 2.04253 -0.00000 0.00000 -0.00000 -0.00000 2.04253 R39 2.04085 -0.00000 -0.00000 -0.00000 -0.00000 2.04085 R40 2.65641 0.00000 -0.00000 0.00000 0.00000 2.65642 R41 2.65705 0.00000 0.00000 -0.00000 0.00000 2.65705 R42 2.04273 0.00000 -0.00000 0.00000 0.00000 2.04273 R43 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R44 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R45 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R46 2.04808 0.00000 -0.00000 0.00000 -0.00000 2.04808 R47 2.65641 0.00000 -0.00000 0.00000 0.00000 2.65641 R48 2.04971 0.00000 -0.00000 0.00000 0.00000 2.04971 R49 2.65480 -0.00000 -0.00000 -0.00000 -0.00000 2.65480 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Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000936 0.000006 NO RMS Displacement 0.000155 0.000004 NO Predicted change in Energy=-2.660658D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726732 -1.696056 2.611537 2 9 0 -3.550280 -0.946015 1.778957 3 9 0 -7.014191 -0.940446 -1.395179 4 8 0 -0.806527 0.243678 -1.275542 5 7 0 -2.093910 2.005843 0.741671 6 7 0 1.552148 -1.086224 0.246655 7 7 0 -1.822085 2.737738 -0.374440 8 7 0 -3.647267 3.560696 0.687962 9 7 0 8.631084 0.996715 -1.681576 10 6 0 -1.513127 -0.230153 -0.148068 11 6 0 -0.883775 -1.608449 0.252364 12 6 0 -1.344795 0.791173 1.011883 13 6 0 -3.002321 -0.426033 -0.478206 14 6 0 -0.802547 -2.554594 -0.956265 15 6 0 0.477045 -1.439875 0.879102 16 6 0 -3.950580 -0.773469 0.486203 17 6 0 -3.475573 -0.262984 -1.784827 18 6 0 2.650411 -0.987587 1.082681 19 6 0 -5.298680 -0.951650 0.214366 20 6 0 -4.820523 -0.432732 -2.110806 21 6 0 -3.192104 2.505215 1.346552 22 6 0 2.390506 -1.278482 2.401069 23 6 0 -5.711949 -0.773831 -1.101218 24 6 0 3.943089 -0.577636 0.508041 25 6 0 -2.781375 3.656154 -0.355283 26 6 0 5.136625 -0.633739 1.248552 27 6 0 3.992059 -0.111635 -0.817639 28 6 0 6.341472 -0.229379 0.690894 29 6 0 5.193346 0.293792 -1.384215 30 6 0 6.379616 0.240152 -0.633535 31 6 0 7.621603 0.657502 -1.212641 32 1 0 -1.548845 -2.039091 1.007418 33 1 0 -0.285969 1.042090 1.096273 34 1 0 -1.698029 0.385157 1.958129 35 1 0 -0.129945 -2.137525 -1.706202 36 1 0 -1.790815 -2.691587 -1.402306 37 1 0 -0.422032 -3.530760 -0.644241 38 1 0 -0.983333 1.201873 -1.348062 39 1 0 -2.756960 -0.002071 -2.552051 40 1 0 -5.996912 -1.216305 0.998202 41 1 0 -5.182013 -0.304720 -3.124319 42 1 0 -3.608871 2.072014 2.244826 43 1 0 3.068828 -1.262400 3.241283 44 1 0 -2.849839 4.419762 -1.117321 45 1 0 5.130169 -1.007740 2.267081 46 1 0 3.072274 -0.072014 -1.389517 47 1 0 7.257740 -0.278246 1.269300 48 1 0 5.222022 0.654688 -2.406766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421378 0.000000 3 F 8.749092 4.698282 0.000000 4 O 4.606825 4.274753 6.320725 0.000000 5 N 5.015623 3.451151 6.120123 2.971822 0.000000 6 N 2.577960 5.329389 8.723476 3.106295 4.806211 7 N 5.922082 4.603674 6.444293 2.839661 1.362081 8 N 7.103904 4.637901 5.994659 4.788294 2.198493 9 N 9.389389 12.811523 15.767348 9.476309 11.041557 10 C 3.844640 2.894111 5.685201 1.412443 2.475605 11 C 2.857815 3.143176 6.382996 2.402257 3.842780 12 C 3.610599 2.910394 6.398008 2.412839 1.452450 13 C 5.006527 2.380216 4.147356 2.430179 2.868333 14 C 3.975549 4.197499 6.432934 2.816430 5.034698 15 C 1.768985 4.156078 7.844769 3.020662 4.301357 16 C 5.219718 1.364267 3.599054 3.744783 3.352172 17 C 6.248286 3.629417 3.623893 2.764034 3.666028 18 C 2.557317 6.239800 9.977302 4.362070 5.620098 19 C 6.527339 2.346248 2.352390 4.881401 4.392649 20 C 7.393818 4.123982 2.362642 4.155401 4.638716 21 C 5.882868 3.496606 5.830782 4.204866 1.349549 22 C 1.728239 5.982516 10.147615 5.104454 5.800894 23 C 7.489437 3.605256 1.345366 5.012871 4.920674 24 C 4.002563 7.609304 11.127258 5.139511 6.570716 25 C 7.053721 5.130902 6.334576 4.048690 2.097485 26 C 4.736392 8.708684 12.438880 6.516285 7.713946 27 C 4.993196 8.020311 11.052513 4.833462 6.629796 28 C 6.112718 9.977184 13.536286 7.428630 8.726653 29 C 6.314758 9.380500 12.269777 6.001066 7.781685 30 C 6.799595 10.287368 13.467293 7.214765 8.764103 31 C 8.228173 11.676126 14.723901 8.438518 10.001428 32 H 2.805195 2.407453 6.070380 3.312699 4.090136 33 H 3.289230 3.882569 7.443571 2.556158 2.079234 34 H 3.261572 2.288003 6.423666 3.357293 2.064731 35 H 4.423988 5.026402 6.994468 2.512640 5.197763 36 H 4.841494 4.032763 5.509102 3.098496 5.172461 37 H 3.909718 4.726387 7.122514 3.846136 5.947260 38 H 5.196224 4.580490 6.400235 0.977066 2.499347 39 H 6.455101 4.503112 4.510313 2.343940 3.914072 40 H 6.931118 2.582371 2.615192 5.851629 5.067689 41 H 8.351595 5.207296 2.598260 4.781589 5.460857 42 H 5.755891 3.054336 5.824152 4.856843 2.135171 43 H 2.463748 6.786096 11.102600 6.139084 6.601768 44 H 8.006215 6.137639 6.793443 4.651864 3.139154 45 H 4.470200 8.694381 12.684721 7.025709 7.974702 46 H 4.914013 7.393331 10.123784 3.893296 5.962291 47 H 6.816587 10.840617 14.533616 8.472368 9.640997 48 H 7.135614 9.850675 12.381142 6.147520 8.078437 6 7 8 9 10 6 N 0.000000 7 N 5.137499 0.000000 8 N 6.987313 2.266550 0.000000 9 N 7.626798 10.677477 12.765055 0.000000 10 C 3.206957 2.992503 4.429902 10.332563 0.000000 11 C 2.491279 4.490284 5.877644 10.052837 1.567205 12 C 3.535884 2.436968 3.616153 10.335140 1.554647 13 C 4.658805 3.378339 4.203560 11.781699 1.537875 14 C 3.024519 5.420955 6.942095 10.106002 2.561470 15 C 1.296497 4.930498 6.484766 8.887204 2.545445 16 C 5.516812 4.195208 4.349447 12.889185 2.576562 17 C 5.484763 3.705070 4.556829 12.172454 2.555632 18 C 1.383782 6.000373 7.778396 6.880917 4.407210 19 C 6.852226 5.103429 4.828326 14.192570 3.870702 20 C 6.826098 4.696538 5.015685 13.534153 3.851266 21 C 6.051127 2.211975 1.324747 12.297679 3.540493 22 C 2.319764 6.448208 7.925092 7.796751 4.778644 23 C 7.394691 5.290592 5.123690 14.463548 4.339837 24 C 2.458370 6.708779 8.647061 5.408355 5.506498 25 C 6.452279 1.328191 1.359133 11.793044 4.093259 26 C 3.749269 7.900924 9.750093 4.843064 6.806808 27 C 2.834733 6.489963 8.608842 4.847203 5.547021 28 C 4.885607 8.751136 10.683613 3.517704 7.899277 29 C 4.221671 7.497252 9.650027 3.521444 6.839544 30 C 5.083154 8.577468 10.644752 2.596129 7.921632 31 C 6.481390 9.706349 11.791025 1.163622 9.239294 32 H 3.332097 4.980190 5.988576 10.958000 2.146784 33 H 2.937728 2.719903 4.220002 9.339826 2.161689 34 H 3.956988 3.315253 3.936610 10.968684 2.202013 35 H 2.783581 5.329645 7.111491 9.304821 2.824720 36 H 4.058530 5.525853 6.848845 11.058822 2.776488 37 H 3.266013 6.428609 7.903522 10.175117 3.511508 38 H 3.769241 2.002579 4.099510 9.622387 1.942001 39 H 5.251338 3.622503 4.897310 11.464852 2.716298 40 H 7.587493 5.911665 5.332619 15.035190 4.731888 41 H 7.571205 5.301651 5.641842 13.949082 4.724866 42 H 6.372070 3.239806 2.154408 12.899201 3.926583 43 H 3.361421 7.279807 8.653764 7.763815 5.792024 44 H 7.180098 2.106503 2.152425 11.993633 4.934365 45 H 4.109807 8.327069 10.020359 5.645010 7.111326 46 H 2.452849 5.734094 7.916106 5.668143 4.753116 47 H 5.852556 9.707794 11.575604 3.495606 8.884782 48 H 4.851741 7.621606 9.832930 3.502083 7.158693 11 12 13 14 15 11 C 0.000000 12 C 2.558827 0.000000 13 C 2.533788 2.539557 0.000000 14 C 1.537065 3.919412 3.098115 0.000000 15 C 1.507663 2.883454 3.869903 2.499705 0.000000 16 C 3.187031 3.084568 1.396421 3.893999 4.494700 17 C 3.560596 3.670565 1.399218 3.617051 4.909662 18 C 3.683119 4.373862 5.891103 4.305314 2.229244 19 C 4.463656 4.393936 2.455442 4.914775 5.834316 20 C 4.739712 4.830095 2.443621 4.688218 6.165883 21 C 4.842300 2.542144 3.458031 6.051001 5.407855 22 C 3.930232 4.490632 6.172477 4.805802 2.450258 23 C 5.083310 5.097692 2.801997 5.224400 6.532146 24 C 4.942323 5.485363 7.016722 5.345430 3.590905 25 C 5.629047 3.484397 4.090010 6.546016 6.173372 26 C 6.179617 6.640421 8.322697 6.620021 4.743209 27 C 5.211441 5.713512 7.009666 5.382891 4.122921 28 C 7.368740 7.760364 9.418701 7.691343 5.991012 29 C 6.574823 6.981114 8.276954 6.651855 5.511052 30 C 7.547118 7.916915 9.406842 7.713510 6.320673 31 C 8.923129 9.239192 10.704262 9.019402 7.734280 32 H 1.094476 2.837614 2.630899 2.163042 2.116543 33 H 2.845155 1.091417 3.465968 4.173235 2.605668 34 H 2.747200 1.088579 2.880093 4.235294 3.037431 35 H 2.164292 4.176256 3.561983 1.090297 2.745714 36 H 2.175740 4.261087 2.730283 1.092883 3.451781 37 H 2.170803 4.719464 4.040395 1.093184 2.738743 38 H 3.235612 2.422534 2.735515 3.781168 3.751239 39 H 3.735507 3.914725 2.130910 3.589099 4.929388 40 H 5.182106 5.066789 3.431018 5.708974 6.478911 41 H 5.619302 5.747469 3.430406 5.379787 7.024307 42 H 4.994183 2.878670 3.744736 6.287124 5.558172 43 H 4.967540 5.354200 7.168889 5.854632 3.511230 44 H 6.486970 4.468258 4.890138 7.270418 7.027746 45 H 6.370828 6.836429 8.603045 6.926748 4.874914 46 H 4.550465 5.101207 6.152766 4.622246 3.708489 47 H 8.311911 8.672573 10.408865 8.666206 6.890534 48 H 7.033740 7.404652 8.516285 6.978458 6.139945 16 17 18 19 20 16 C 0.000000 17 C 2.375669 0.000000 18 C 6.631344 6.802598 0.000000 19 C 1.386729 2.791909 7.996457 0.000000 20 C 2.759956 1.394262 8.143776 2.429884 0.000000 21 C 3.473508 4.189131 6.812069 4.203502 4.820436 22 C 6.643126 7.277626 1.374887 8.000754 8.548172 23 C 2.371145 2.393671 8.645471 1.390386 1.389336 24 C 7.896128 7.771280 1.472850 9.253995 9.147691 25 C 4.657972 4.229083 7.289470 5.281400 4.894790 26 C 9.120197 9.138315 2.516740 10.491244 10.510494 27 C 8.076110 7.531526 2.485665 9.385548 8.912743 28 C 10.308456 10.124460 3.788444 11.672270 11.510039 29 C 9.394088 8.696013 3.767496 10.685935 10.066446 30 C 10.440028 9.934957 4.284823 11.769534 11.317164 31 C 11.783428 11.149978 5.717305 13.098071 12.522053 32 H 2.764380 3.829292 4.329558 3.984059 4.796623 33 H 4.134950 4.491940 3.569609 5.466263 5.746531 34 H 2.929670 4.193980 4.643249 4.218110 5.193760 35 H 4.611349 3.835793 4.102513 5.640098 5.007149 36 H 3.451120 2.980411 5.366868 4.236287 3.844936 37 H 4.618573 4.615562 4.346251 5.583074 5.576317 38 H 4.008873 2.923667 4.889412 5.069622 4.240016 39 H 3.354217 1.083103 6.589551 3.874933 2.153708 40 H 2.155394 3.874432 8.650760 1.082575 3.415232 41 H 3.843439 2.169774 8.916952 3.402786 1.083639 42 H 3.362483 4.659193 7.063310 4.015067 5.168498 43 H 7.556561 8.312028 2.215887 8.903594 9.569486 44 H 5.545500 4.771291 8.020735 6.051635 5.330788 45 H 9.256695 9.541038 2.748164 10.629096 10.886358 46 H 7.302797 6.562549 2.669833 8.568494 7.933891 47 H 11.246552 11.159388 4.665348 12.618639 12.543262 48 H 9.723452 8.767958 4.635352 10.960649 10.105581 21 22 23 24 25 21 C 0.000000 22 C 6.825972 0.000000 23 C 4.805553 8.841406 0.000000 24 C 7.817803 2.546616 9.790197 0.000000 25 C 2.095138 7.661361 5.363716 7.993042 0.000000 26 C 8.901144 3.047156 11.101018 1.405714 9.147141 27 C 7.946309 3.779760 9.730709 1.406052 7.764626 28 C 9.939666 4.431190 12.198075 2.430423 9.970866 29 C 9.091933 4.965514 10.961084 2.429642 8.715524 30 C 10.033398 5.237181 12.143016 2.812230 9.781117 31 C 11.264980 6.646150 13.410621 4.244736 10.860430 32 H 4.844175 4.247266 4.835149 5.704960 5.984305 33 H 3.263279 3.775058 6.129257 4.566669 3.894534 34 H 2.664757 4.436215 5.178264 5.903553 4.150293 35 H 6.344380 4.894926 5.777926 4.891394 6.513200 36 H 6.043723 5.826317 4.375355 6.402802 6.509323 37 H 6.933221 4.717737 5.982701 5.394717 7.569791 38 H 3.719988 5.620581 5.130706 5.557104 3.200321 39 H 4.655635 7.256653 3.381196 7.388240 4.267200 40 H 4.673116 8.504156 2.164383 9.972551 5.992701 41 H 5.643064 9.424498 2.143323 9.825274 5.396216 42 H 1.080858 6.873336 4.870090 8.189577 3.155125 43 H 7.548788 1.079972 9.808061 2.950228 8.447031 44 H 3.138997 8.503544 5.930037 8.588345 1.080965 45 H 9.080113 2.756267 11.355689 2.165265 9.550980 46 H 7.305520 4.035952 8.816929 2.148185 7.016700 47 H 10.814474 5.096209 13.193854 3.414097 10.904247 48 H 9.397306 5.905074 11.103910 3.413267 8.790434 26 27 28 29 30 26 C 0.000000 27 C 2.419043 0.000000 28 C 1.387856 2.794508 0.000000 29 C 2.791951 1.388693 2.428575 0.000000 30 C 2.418877 2.420346 1.405712 1.404861 0.000000 31 C 3.728256 3.731111 2.459419 2.461332 1.432507 32 H 6.835837 6.143903 8.101379 7.524585 8.411193 33 H 5.677686 4.826559 6.760469 6.060995 6.932919 34 H 6.946520 6.350495 8.161930 7.659677 8.484462 35 H 6.223240 4.678108 7.160051 5.861093 7.012728 36 H 7.697481 6.359216 8.750888 7.595480 8.714473 37 H 6.547829 5.586116 7.643735 6.834269 7.777037 38 H 6.896794 5.173121 7.736833 6.243179 7.459790 39 H 8.783636 6.969178 9.661770 8.041066 9.338971 40 H 11.151579 10.212596 12.381606 11.540285 12.568305 41 H 11.211804 9.461589 12.138873 10.537279 11.839432 42 H 9.208548 8.480634 10.330558 9.685609 10.555119 43 H 2.939723 4.318734 4.275723 5.322644 5.313492 44 H 9.742630 8.211878 10.457741 9.043655 10.143275 45 H 1.085044 3.407902 2.134823 3.876847 3.395870 46 H 3.396540 1.083798 3.878211 2.152391 3.406973 47 H 2.150799 3.879142 1.084661 3.410291 2.158846 48 H 3.876685 2.150670 3.410313 1.084748 2.157825 31 32 33 34 35 31 C 0.000000 32 H 9.813124 0.000000 33 H 8.246739 3.331130 0.000000 34 H 9.848020 2.608273 1.779963 0.000000 35 H 8.254834 3.063772 4.241245 4.717005 0.000000 36 H 9.992297 2.508201 4.737911 4.557136 1.777027 37 H 9.086511 2.494546 4.894779 4.871848 1.776001 38 H 8.623202 4.046226 2.546884 3.479757 3.465273 39 H 10.485401 4.275372 4.528391 4.648978 3.489531 40 H 13.923467 4.523535 6.142054 4.686848 6.525622 41 H 12.981255 5.768814 6.602919 6.200432 5.558203 42 H 11.835475 4.761940 3.663549 2.564956 6.740457 43 H 6.652159 5.188093 4.600697 5.204215 5.956140 44 H 11.127210 6.922708 4.783523 5.202220 7.123385 45 H 4.592248 6.874566 5.908227 6.975664 6.688213 46 H 4.610843 5.565019 4.324139 5.845642 3.823720 47 H 2.677321 8.984715 7.660338 9.006686 8.178534 48 H 2.680286 8.047219 6.539061 8.186089 6.077071 36 37 38 39 40 36 H 0.000000 37 H 1.775511 0.000000 38 H 3.976683 4.817494 0.000000 39 H 3.080397 4.641473 2.458622 0.000000 40 H 5.062623 6.255686 6.040573 4.957414 0.000000 41 H 4.490288 6.262231 4.801440 2.509974 4.300027 42 H 6.268875 7.063549 4.534251 5.295055 4.250865 43 H 6.871800 5.694634 6.599601 8.312096 9.339228 44 H 7.195418 8.326395 3.727183 4.649698 6.792994 45 H 8.012475 6.757837 7.438182 9.297429 11.201137 46 H 5.523764 4.972780 4.251171 5.944438 9.447791 47 H 9.738483 8.556833 8.772492 10.722556 13.290570 48 H 7.834946 7.244295 6.318757 8.007283 11.872611 41 42 43 44 45 41 H 0.000000 42 H 6.078763 0.000000 43 H 10.464914 7.530134 0.000000 44 H 5.638068 4.170381 9.290588 0.000000 45 H 11.657724 9.265862 2.294132 10.227047 0.000000 46 H 8.437829 7.902088 4.781353 7.437847 4.298979 47 H 13.192879 11.160583 4.733314 11.398701 2.460547 48 H 10.472788 10.081209 6.341287 8.999633 4.961547 46 47 48 46 H 0.000000 47 H 4.962858 0.000000 48 H 2.486826 4.304413 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821159 0.0625684 0.0598404 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5215883023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4627868395 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= -0.000001 -0.000008 0.000004 Rot= 1.000000 -0.000008 -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. SCF Done: E(RB3LYP) = -1795.48334083 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001296 -0.000000348 0.000001116 2 9 -0.000000530 0.000000684 -0.000000732 3 9 -0.000000311 0.000000291 0.000000165 4 8 0.000002456 -0.000001287 -0.000001397 5 7 0.000001910 0.000001960 0.000000539 6 7 -0.000000276 -0.000001013 0.000001428 7 7 -0.000001093 -0.000000611 0.000000630 8 7 0.000000285 0.000002654 0.000000321 9 7 -0.000000131 -0.000000141 0.000000526 10 6 0.000001039 0.000000029 0.000000823 11 6 0.000000968 0.000000703 0.000000713 12 6 0.000000535 0.000000366 -0.000000878 13 6 -0.000001183 0.000000205 -0.000000281 14 6 -0.000000372 -0.000001332 -0.000000265 15 6 -0.000000214 0.000001404 -0.000001704 16 6 -0.000000903 -0.000000348 0.000000957 17 6 0.000000398 -0.000000137 0.000000734 18 6 -0.000000545 0.000000527 -0.000000944 19 6 0.000001125 0.000000788 -0.000000108 20 6 -0.000001082 -0.000000054 -0.000000338 21 6 -0.000000445 -0.000000852 -0.000001973 22 6 0.000000204 -0.000000019 0.000000835 23 6 0.000000247 0.000000599 -0.000001135 24 6 -0.000000023 -0.000000262 0.000000751 25 6 -0.000000215 0.000000486 -0.000001906 26 6 0.000000165 -0.000000405 0.000000292 27 6 -0.000000311 -0.000000621 -0.000000009 28 6 -0.000000042 -0.000000495 0.000000567 29 6 0.000000619 -0.000000449 0.000000058 30 6 -0.000000413 0.000000204 0.000000318 31 6 0.000000738 -0.000002771 -0.000000232 32 1 -0.000000694 0.000000626 0.000000019 33 1 -0.000000083 0.000000057 0.000000812 34 1 0.000000195 0.000000039 -0.000000162 35 1 -0.000000021 0.000000285 0.000000077 36 1 -0.000000138 0.000000397 0.000000556 37 1 -0.000000329 0.000000487 0.000000785 38 1 -0.000000194 -0.000001083 0.000000417 39 1 -0.000000443 -0.000000324 -0.000000239 40 1 -0.000000375 0.000000748 -0.000000280 41 1 0.000000344 0.000000012 -0.000000172 42 1 0.000000210 0.000000414 -0.000000913 43 1 -0.000000165 0.000000371 0.000000069 44 1 0.000000542 0.000000156 -0.000000674 45 1 -0.000000323 -0.000000209 0.000000308 46 1 0.000000060 -0.000000467 0.000000123 47 1 -0.000000075 -0.000000430 0.000000294 48 1 0.000000185 -0.000000833 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002771 RMS 0.000000776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002693 RMS 0.000000534 Search for a local minimum. Step number 20 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.39D-09 DEPred=-2.66D-09 R= 9.00D-01 Trust test= 9.00D-01 RLast= 8.05D-04 DXMaxT set to 2.01D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00172 0.00243 0.00342 0.00384 0.00517 Eigenvalues --- 0.00686 0.00960 0.01058 0.01279 0.01457 Eigenvalues --- 0.01737 0.01793 0.01830 0.01897 0.01987 Eigenvalues --- 0.02022 0.02083 0.02087 0.02098 0.02129 Eigenvalues --- 0.02131 0.02153 0.02161 0.02167 0.02178 Eigenvalues --- 0.02198 0.02200 0.02227 0.02238 0.02248 Eigenvalues --- 0.02365 0.02388 0.02455 0.02740 0.04043 Eigenvalues --- 0.04592 0.04792 0.04824 0.05253 0.05580 Eigenvalues --- 0.05622 0.05667 0.05873 0.07016 0.07165 Eigenvalues --- 0.07449 0.08205 0.08387 0.09320 0.12531 Eigenvalues --- 0.14929 0.15921 0.15943 0.15991 0.15997 Eigenvalues --- 0.16000 0.16001 0.16001 0.16007 0.16008 Eigenvalues --- 0.16021 0.16057 0.16178 0.17061 0.17596 Eigenvalues --- 0.18195 0.19201 0.20851 0.22025 0.22264 Eigenvalues --- 0.22959 0.23388 0.23444 0.23749 0.23898 Eigenvalues --- 0.24138 0.24489 0.24774 0.24876 0.24974 Eigenvalues --- 0.25026 0.25062 0.25485 0.25581 0.25821 Eigenvalues --- 0.27241 0.28249 0.28768 0.29241 0.31275 Eigenvalues --- 0.31934 0.32223 0.33937 0.34259 0.34430 Eigenvalues --- 0.34529 0.34634 0.34807 0.34957 0.35381 Eigenvalues --- 0.35424 0.35431 0.35450 0.35541 0.35590 Eigenvalues --- 0.35655 0.35833 0.35879 0.35903 0.36047 Eigenvalues --- 0.37884 0.40613 0.41106 0.41867 0.42682 Eigenvalues --- 0.43126 0.44685 0.44773 0.44837 0.45206 Eigenvalues --- 0.46081 0.46588 0.46656 0.47072 0.47370 Eigenvalues --- 0.47662 0.47859 0.48138 0.50143 0.50790 Eigenvalues --- 0.51989 0.52910 0.53972 0.55965 0.57364 Eigenvalues --- 0.60995 0.65134 1.25394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.99048566D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91711 0.03884 0.04406 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34290 0.00000 -0.00000 0.00000 0.00000 3.34290 R2 3.26590 0.00000 -0.00000 0.00000 0.00000 3.26590 R3 2.57809 -0.00000 0.00000 -0.00000 -0.00000 2.57809 R4 2.54237 0.00000 -0.00000 0.00000 0.00000 2.54237 R5 2.66913 0.00000 -0.00000 0.00000 0.00000 2.66913 R6 1.84639 -0.00000 0.00000 -0.00000 -0.00000 1.84638 R7 2.57396 -0.00000 0.00000 -0.00000 -0.00000 2.57396 R8 2.74473 0.00000 -0.00000 0.00000 0.00000 2.74474 R9 2.55028 0.00000 -0.00000 0.00000 0.00000 2.55028 R10 2.45002 -0.00000 0.00000 -0.00000 -0.00000 2.45002 R11 2.61497 -0.00000 0.00000 -0.00000 -0.00000 2.61497 R12 2.50992 0.00000 -0.00000 0.00000 0.00000 2.50992 R13 2.50341 0.00000 -0.00000 0.00000 0.00000 2.50341 R14 2.56839 0.00000 -0.00000 0.00000 0.00000 2.56839 R15 2.19893 -0.00000 0.00000 -0.00000 -0.00000 2.19893 R16 2.96159 -0.00000 -0.00000 -0.00000 -0.00001 2.96158 R17 2.93786 0.00000 0.00000 -0.00000 0.00000 2.93786 R18 2.90616 0.00000 0.00000 0.00001 0.00001 2.90617 R19 2.90463 0.00000 -0.00000 0.00000 0.00000 2.90463 R20 2.84907 -0.00000 0.00000 -0.00000 -0.00000 2.84907 R21 2.06826 0.00000 0.00000 -0.00000 -0.00000 2.06826 R22 2.06248 -0.00000 0.00000 -0.00000 -0.00000 2.06248 R23 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R24 2.63885 0.00000 -0.00000 0.00000 0.00000 2.63886 R25 2.64414 0.00000 0.00000 -0.00000 0.00000 2.64414 R26 2.06036 0.00000 0.00000 0.00000 0.00000 2.06036 R27 2.06525 -0.00000 -0.00000 -0.00000 -0.00000 2.06525 R28 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R29 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R30 2.63477 0.00000 -0.00000 0.00000 0.00000 2.63478 R31 2.04677 -0.00000 0.00000 -0.00000 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-0.00000 3.14032 D97 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14011 D98 -0.00271 -0.00000 -0.00000 0.00000 0.00000 -0.00270 D99 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D100 3.13986 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D101 -3.13003 -0.00000 0.00000 -0.00000 0.00000 -3.13003 D102 0.02460 0.00000 0.00000 0.00000 0.00000 0.02461 D103 0.00805 0.00000 0.00000 -0.00000 0.00000 0.00805 D104 -3.12050 0.00000 0.00000 0.00000 0.00001 -3.12049 D105 3.13125 0.00000 -0.00000 0.00000 -0.00000 3.13125 D106 -0.00738 0.00000 -0.00000 0.00000 0.00000 -0.00738 D107 -0.00692 -0.00000 -0.00000 0.00000 -0.00000 -0.00692 D108 3.13763 -0.00000 -0.00000 0.00000 -0.00000 3.13763 D109 -0.00369 -0.00000 -0.00000 -0.00000 -0.00000 -0.00369 D110 -3.13931 0.00000 -0.00000 0.00000 0.00000 -3.13931 D111 3.12503 -0.00000 -0.00000 -0.00000 -0.00000 3.12503 D112 -0.01059 -0.00000 -0.00000 -0.00000 -0.00000 -0.01060 D113 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D114 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D115 3.14004 0.00000 0.00000 -0.00000 0.00000 3.14004 D116 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D117 -0.00191 0.00000 -0.00000 0.00000 0.00000 -0.00191 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D120 -0.00520 0.00000 -0.00000 0.00000 0.00000 -0.00520 D121 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D122 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D123 -3.14013 0.00000 0.00000 -0.00000 0.00000 -3.14013 D124 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.658237D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726738 -1.696080 2.611550 2 9 0 -3.550304 -0.946004 1.778961 3 9 0 -7.014189 -0.940456 -1.395197 4 8 0 -0.806505 0.243645 -1.275532 5 7 0 -2.093889 2.005854 0.741666 6 7 0 1.552138 -1.086224 0.246667 7 7 0 -1.822045 2.737743 -0.374444 8 7 0 -3.647227 3.560728 0.687938 9 7 0 8.631044 0.996805 -1.681578 10 6 0 -1.513124 -0.230162 -0.148057 11 6 0 -0.883781 -1.608455 0.252388 12 6 0 -1.344794 0.791171 1.011888 13 6 0 -3.002321 -0.426040 -0.478202 14 6 0 -0.802562 -2.554608 -0.956235 15 6 0 0.477040 -1.439881 0.879117 16 6 0 -3.950589 -0.773466 0.486203 17 6 0 -3.475565 -0.263005 -1.784828 18 6 0 2.650407 -0.987594 1.082685 19 6 0 -5.298687 -0.951647 0.214356 20 6 0 -4.820514 -0.432754 -2.110817 21 6 0 -3.192091 2.505233 1.346525 22 6 0 2.390511 -1.278500 2.401072 23 6 0 -5.711947 -0.773841 -1.101234 24 6 0 3.943080 -0.577635 0.508040 25 6 0 -2.781320 3.656175 -0.355298 26 6 0 5.136628 -0.633783 1.248529 27 6 0 3.992034 -0.111581 -0.817623 28 6 0 6.341470 -0.229414 0.690868 29 6 0 5.193317 0.293854 -1.384202 30 6 0 6.379598 0.240170 -0.633543 31 6 0 7.621582 0.657523 -1.212654 32 1 0 -1.548855 -2.039087 1.007446 33 1 0 -0.285968 1.042075 1.096302 34 1 0 -1.698048 0.385160 1.958128 35 1 0 -0.129970 -2.137538 -1.706181 36 1 0 -1.790835 -2.691606 -1.402264 37 1 0 -0.422039 -3.530770 -0.644207 38 1 0 -0.983301 1.201840 -1.348061 39 1 0 -2.756948 -0.002105 -2.552051 40 1 0 -5.996927 -1.216292 0.998187 41 1 0 -5.181993 -0.304753 -3.124336 42 1 0 -3.608880 2.072030 2.244787 43 1 0 3.068839 -1.262418 3.241282 44 1 0 -2.849760 4.419788 -1.117333 45 1 0 5.130183 -1.007829 2.267041 46 1 0 3.072240 -0.071926 -1.389484 47 1 0 7.257748 -0.278317 1.269255 48 1 0 5.221980 0.654791 -2.406739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421414 0.000000 3 F 8.749110 4.698278 0.000000 4 O 4.606818 4.274766 6.320740 0.000000 5 N 5.015647 3.451173 6.120153 2.971838 0.000000 6 N 2.577961 5.329399 8.723469 3.106258 4.806191 7 N 5.922097 4.603697 6.444334 2.839684 1.362080 8 N 7.103934 4.637927 5.994710 4.788314 2.198496 9 N 9.389390 12.811521 15.767318 9.476258 11.041489 10 C 3.844649 2.894120 5.685208 1.412445 2.475613 11 C 2.857813 3.143185 6.382998 2.402246 3.842783 12 C 3.610620 2.910405 6.398018 2.412847 1.452452 13 C 5.006541 2.380218 4.147359 2.430189 2.868350 14 C 3.975540 4.197498 6.432921 2.816414 5.034700 15 C 1.768986 4.156095 7.844771 3.020639 4.301354 16 C 5.219742 1.364266 3.599055 3.744795 3.352196 17 C 6.248295 3.629417 3.623894 2.764047 3.666049 18 C 2.557319 6.239819 9.977301 4.362038 5.620086 19 C 6.527362 2.346245 2.352389 4.881411 4.392675 20 C 7.393831 4.123983 2.362643 4.155415 4.638744 21 C 5.882902 3.496621 5.830801 4.204876 1.349549 22 C 1.728240 5.982546 10.147626 5.104435 5.800901 23 C 7.489455 3.605255 1.345366 5.012884 4.920704 24 C 4.002566 7.609319 11.127250 5.139474 6.570691 25 C 7.053743 5.130931 6.334634 4.048714 2.097487 26 C 4.736394 8.708709 12.438878 6.516256 7.713946 27 C 4.993198 8.020310 11.052491 4.833409 6.629733 28 C 6.112720 9.977206 13.536279 7.428597 8.726642 29 C 6.314760 9.380498 12.269753 6.001016 7.781620 30 C 6.799597 10.287377 13.467276 7.214724 8.764064 31 C 8.228175 11.676133 14.723880 8.438478 10.001386 32 H 2.805196 2.407460 6.070384 3.312693 4.090140 33 H 3.289231 3.882573 7.443585 2.556178 2.079234 34 H 3.261610 2.288002 6.423660 3.357295 2.064732 35 H 4.423985 5.026395 6.994439 2.512606 5.197752 36 H 4.841482 4.032748 5.509084 3.098494 5.172466 37 H 3.909697 4.726394 7.122510 3.846114 5.947262 38 H 5.196218 4.580502 6.400255 0.977065 2.499360 39 H 6.455106 4.503113 4.510312 2.343954 3.914092 40 H 6.931147 2.582369 2.615186 5.851640 5.067715 41 H 8.351603 5.207296 2.598264 4.781601 5.460884 42 H 5.755932 3.054334 5.824147 4.856845 2.135170 43 H 2.463750 6.786130 11.102615 6.139066 6.601776 44 H 8.006231 6.137672 6.793519 4.651891 3.139155 45 H 4.470202 8.694417 12.684727 7.025687 7.974727 46 H 4.914014 7.393318 10.123756 3.893230 5.962203 47 H 6.816590 10.840645 14.533613 8.472341 9.641001 48 H 7.135616 9.850665 12.381109 6.147464 8.078351 6 7 8 9 10 6 N 0.000000 7 N 5.137471 0.000000 8 N 6.987294 2.266550 0.000000 9 N 7.626798 10.677384 12.764962 0.000000 10 C 3.206942 2.992514 4.429913 10.332535 0.000000 11 C 2.491277 4.490289 5.877652 10.052836 1.567202 12 C 3.535871 2.436971 3.616157 10.335104 1.554648 13 C 4.658795 3.378363 4.203582 11.781671 1.537879 14 C 3.024523 5.420960 6.942101 10.106017 2.561465 15 C 1.296496 4.930491 6.484768 8.887203 2.545438 16 C 5.516811 4.195236 4.349479 12.889167 2.576568 17 C 5.484748 3.705104 4.556860 12.172418 2.555636 18 C 1.383780 6.000349 7.778384 6.880917 4.407200 19 C 6.852222 5.103461 4.828367 14.192548 3.870707 20 C 6.826085 4.696579 5.015728 13.534116 3.851272 21 C 6.051112 2.211972 1.324748 12.297613 3.540493 22 C 2.319763 6.448204 7.925102 7.796750 4.778644 23 C 7.394683 5.290631 5.123738 14.463518 4.339844 24 C 2.458370 6.708739 8.647033 5.408354 5.506483 25 C 6.452253 1.328192 1.359134 11.792935 4.093273 26 C 3.749266 7.900908 9.750092 4.843066 6.806802 27 C 2.834737 6.489882 8.608768 4.847201 5.546994 28 C 4.885605 8.751108 10.683598 3.517707 7.899268 29 C 4.221674 7.497166 9.649945 3.521440 6.839517 30 C 5.083155 8.577409 10.644700 2.596129 7.921614 31 C 6.481390 9.706287 11.790967 1.163622 9.239275 32 H 3.332100 4.980196 5.988588 10.958003 2.146782 33 H 2.937715 2.719911 4.220005 9.339795 2.161696 34 H 3.956991 3.315255 3.936613 10.968669 2.202007 35 H 2.783589 5.329634 7.111479 9.304842 2.824703 36 H 4.058533 5.525868 6.848856 11.058840 2.776485 37 H 3.266012 6.428611 7.903531 10.175135 3.511502 38 H 3.769197 2.002603 4.099530 9.622313 1.941996 39 H 5.251320 3.622538 4.897337 11.464812 2.716302 40 H 7.587495 5.911696 5.332660 15.035174 4.731894 41 H 7.571187 5.301692 5.641886 13.949036 4.724871 42 H 6.372061 3.239803 2.154408 12.899155 3.926574 43 H 3.361420 7.279802 8.653777 7.763811 5.792025 44 H 7.180067 2.106504 2.152426 11.993500 4.934382 45 H 4.109801 8.327078 10.020390 5.645014 7.111328 46 H 2.452856 5.733984 7.916003 5.668139 4.753077 47 H 5.852554 9.707781 11.575607 3.495611 8.884778 48 H 4.851746 7.621496 9.832819 3.502078 7.158660 11 12 13 14 15 11 C 0.000000 12 C 2.558824 0.000000 13 C 2.533788 2.539561 0.000000 14 C 1.537066 3.919409 3.098106 0.000000 15 C 1.507661 2.883452 3.869902 2.499703 0.000000 16 C 3.187034 3.084576 1.396422 3.893991 4.494707 17 C 3.560594 3.670572 1.399218 3.617037 4.909656 18 C 3.683116 4.373859 5.891099 4.305313 2.229243 19 C 4.463657 4.393944 2.455442 4.914764 5.834320 20 C 4.739712 4.830105 2.443624 4.688204 6.165880 21 C 4.842299 2.542144 3.458034 6.050995 5.407857 22 C 3.930229 4.490643 6.172483 4.805797 2.450258 23 C 5.083311 5.097703 2.802000 5.224386 6.532147 24 C 4.942321 5.485353 7.016712 5.345432 3.590905 25 C 5.629056 3.484401 4.090039 6.546025 6.173368 26 C 6.179612 6.640430 8.322695 6.620010 4.743208 27 C 5.211442 5.713475 7.009643 5.382912 4.122922 28 C 7.368736 7.760367 9.418695 7.691337 5.991010 29 C 6.574825 6.981078 8.276929 6.651876 5.511054 30 C 7.547116 7.916898 9.406825 7.713517 6.320673 31 C 8.923128 9.239174 10.704244 9.019409 7.734280 32 H 1.094476 2.837609 2.630900 2.163043 2.116546 33 H 2.845151 1.091417 3.465978 4.173237 2.605658 34 H 2.747195 1.088579 2.880083 4.235286 3.037440 35 H 2.164291 4.176246 3.561960 1.090297 2.745716 36 H 2.175738 4.261083 2.730272 1.092883 3.451778 37 H 2.170802 4.719460 4.040392 1.093183 2.738737 38 H 3.235599 2.422537 2.735523 3.781150 3.751214 39 H 3.735505 3.914733 2.130910 3.589085 4.929381 40 H 5.182110 5.066798 3.431019 5.708965 6.478921 41 H 5.619300 5.747478 3.430409 5.379770 7.024301 42 H 4.994176 2.878668 3.744721 6.287109 5.558175 43 H 4.967538 5.354211 7.168897 5.854627 3.511230 44 H 6.486982 4.468262 4.890175 7.270432 7.027740 45 H 6.370820 6.836456 8.603049 6.926723 4.874909 46 H 4.550470 5.101148 6.152733 4.622284 3.708493 47 H 8.311906 8.672587 10.408864 8.666193 6.890533 48 H 7.033745 7.404602 8.516254 6.978490 6.139948 16 17 18 19 20 16 C 0.000000 17 C 2.375668 0.000000 18 C 6.631349 6.802587 0.000000 19 C 1.386728 2.791905 7.996460 0.000000 20 C 2.759957 1.394263 8.143768 2.429882 0.000000 21 C 3.473520 4.189137 6.812065 4.203519 4.820450 22 C 6.643142 7.277626 1.374888 8.000770 8.548176 23 C 2.371146 2.393670 8.645469 1.390386 1.389335 24 C 7.896128 7.771263 1.472850 9.253993 9.147676 25 C 4.658008 4.229126 7.289448 5.281445 4.894844 26 C 9.120206 9.138304 2.516740 10.491250 10.510484 27 C 8.076095 7.531497 2.485665 9.385530 8.912715 28 C 10.308461 10.124444 3.788444 11.672271 11.510024 29 C 9.394073 8.695982 3.767497 10.685915 10.066416 30 C 10.440022 9.934932 4.284823 11.769523 11.317140 31 C 11.783420 11.149952 5.717305 13.098058 12.522026 32 H 2.764384 3.829291 4.329560 3.984063 4.796626 33 H 4.134956 4.491957 3.569599 5.466270 5.746550 34 H 2.929662 4.193973 4.643265 4.218103 5.193755 35 H 4.611330 3.835761 4.102517 5.640073 5.007116 36 H 3.451103 2.980399 5.366866 4.236265 3.844921 37 H 4.618573 4.615553 4.346242 5.583073 5.576309 38 H 4.008884 2.923682 4.889374 5.069635 4.240035 39 H 3.354216 1.083102 6.589536 3.874928 2.153706 40 H 2.155393 3.874428 8.650770 1.082575 3.415229 41 H 3.843441 2.169774 8.916938 3.402785 1.083638 42 H 3.362474 4.659180 7.063318 4.015062 5.168489 43 H 7.556581 8.312030 2.215887 8.903614 9.569493 44 H 5.545543 4.771345 8.020704 6.051690 5.330858 45 H 9.256713 9.541033 2.748163 10.629110 10.886354 46 H 7.302773 6.562512 2.669834 8.568467 7.933857 47 H 11.246562 11.159376 4.665348 12.618646 12.543250 48 H 9.723428 8.767920 4.635353 10.960621 10.105543 21 22 23 24 25 21 C 0.000000 22 C 6.825991 0.000000 23 C 4.805572 8.841417 0.000000 24 C 7.817787 2.546616 9.790189 0.000000 25 C 2.095137 7.661360 5.363770 7.993001 0.000000 26 C 8.901156 3.047158 11.101016 1.405714 9.147125 27 C 7.946251 3.779759 9.730686 1.406053 7.764539 28 C 9.939666 4.431191 12.198068 2.430423 9.970836 29 C 9.091871 4.965513 10.961059 2.429643 8.715428 30 C 10.033365 5.237181 12.142998 2.812230 9.781050 31 C 11.264943 6.646150 13.410600 4.244735 10.860357 32 H 4.844176 4.247269 4.835154 5.704962 5.984317 33 H 3.263280 3.775054 6.129271 4.566657 3.894540 34 H 2.664758 4.436246 5.178259 5.903563 4.150296 35 H 6.344361 4.894927 5.777896 4.891402 6.513190 36 H 6.043716 5.826310 4.375336 6.402805 6.509342 37 H 6.933220 4.717720 5.982696 5.394714 7.569799 38 H 3.719997 5.620560 5.130724 5.557056 3.200346 39 H 4.655640 7.256649 3.381193 7.388218 4.267240 40 H 4.673135 8.504180 2.164381 9.972555 5.992744 41 H 5.643077 9.424497 2.143323 9.825252 5.396272 42 H 1.080857 6.873367 4.870085 8.189574 3.155124 43 H 7.548811 1.079972 9.808076 2.950226 8.447030 44 H 3.138998 8.503535 5.930106 8.588291 1.080965 45 H 9.080154 2.756271 11.355694 2.165264 9.550994 46 H 7.305432 4.035950 8.816899 2.148186 7.016584 47 H 10.814493 5.096212 13.193852 3.414098 10.904233 48 H 9.397219 5.905072 11.103877 3.413267 8.790309 26 27 28 29 30 26 C 0.000000 27 C 2.419044 0.000000 28 C 1.387856 2.794508 0.000000 29 C 2.791952 1.388694 2.428575 0.000000 30 C 2.418877 2.420346 1.405712 1.404860 0.000000 31 C 3.728255 3.731111 2.459418 2.461332 1.432507 32 H 6.835838 6.143908 8.101380 7.524591 8.411196 33 H 5.677694 4.826523 6.760473 6.060964 6.932905 34 H 6.946550 6.350478 8.161954 7.659661 8.484465 35 H 6.223235 4.678136 7.160050 5.861120 7.012740 36 H 7.697472 6.359237 8.750884 7.595503 8.714483 37 H 6.547806 5.586140 7.643718 6.834293 7.777040 38 H 6.896761 5.173045 7.736794 6.243104 7.459734 39 H 8.783619 6.969145 9.661749 8.041031 9.338942 40 H 11.151593 10.212585 12.381615 11.540271 12.568301 41 H 11.211786 9.461554 12.138849 10.537241 11.839399 42 H 9.208576 8.480590 10.330575 9.685563 10.555102 43 H 2.939727 4.318729 4.275724 5.322639 5.313489 44 H 9.742601 8.211777 10.457694 9.043541 10.143190 45 H 1.085044 3.407902 2.134823 3.876847 3.395870 46 H 3.396541 1.083798 3.878212 2.152391 3.406973 47 H 2.150799 3.879143 1.084661 3.410291 2.158846 48 H 3.876685 2.150670 3.410314 1.084748 2.157825 31 32 33 34 35 31 C 0.000000 32 H 9.813127 0.000000 33 H 8.246726 3.331117 0.000000 34 H 9.848022 2.608262 1.779959 0.000000 35 H 8.254847 3.063772 4.241248 4.716994 0.000000 36 H 9.992307 2.508194 4.737915 4.557120 1.777028 37 H 9.086515 2.494552 4.894773 4.871843 1.776003 38 H 8.623145 4.046216 2.546901 3.479758 3.465237 39 H 10.485370 4.275372 4.528415 4.648975 3.489496 40 H 13.923461 4.523541 6.142060 4.686843 6.525602 41 H 12.981219 5.768815 6.602938 6.200427 5.558165 42 H 11.835455 4.761933 3.663546 2.564953 6.740432 43 H 6.652156 5.188096 4.600691 5.204249 5.956141 44 H 11.127116 6.922724 4.783529 5.202223 7.123378 45 H 4.592249 6.874563 5.908251 6.975713 6.688195 46 H 4.610843 5.565026 4.324083 5.845604 3.823768 47 H 2.677320 8.984715 7.660352 9.006721 8.178527 48 H 2.680286 8.047226 6.539019 8.186058 6.077109 36 37 38 39 40 36 H 0.000000 37 H 1.775513 0.000000 38 H 3.976679 4.817470 0.000000 39 H 3.080390 4.641459 2.458638 0.000000 40 H 5.062601 6.255689 6.040586 4.957409 0.000000 41 H 4.490274 6.262219 4.801457 2.509970 4.300025 42 H 6.268852 7.063541 4.534253 5.295043 4.250864 43 H 6.871792 5.694618 6.599581 8.312093 9.339257 44 H 7.195446 8.326407 3.727210 4.649750 6.793047 45 H 8.012452 6.757793 7.438164 9.297417 11.201161 46 H 5.523802 4.972828 4.251072 5.944399 9.447769 47 H 9.738471 8.556805 8.772462 10.722537 13.290586 48 H 7.834980 7.244335 6.318669 8.007242 11.872588 41 42 43 44 45 41 H 0.000000 42 H 6.078755 0.000000 43 H 10.464915 7.530172 0.000000 44 H 5.638144 4.170381 9.290576 0.000000 45 H 11.657712 9.265919 2.294144 10.227048 0.000000 46 H 8.437789 7.902015 4.781347 7.437718 4.298979 47 H 13.192858 11.160618 4.733318 11.398671 2.460549 48 H 10.472742 10.081138 6.341281 8.999487 4.961548 46 47 48 46 H 0.000000 47 H 4.962858 0.000000 48 H 2.486826 4.304413 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821130 0.0625688 0.0598405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5204340724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4616326694 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= 0.000001 0.000002 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48334083 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000324 0.000000193 0.000000612 2 9 0.000000184 0.000000791 0.000000030 3 9 -0.000000025 0.000000296 -0.000000116 4 8 -0.000000400 0.000000358 -0.000000070 5 7 -0.000000574 0.000000286 -0.000000936 6 7 -0.000000004 -0.000000842 0.000000319 7 7 0.000000851 0.000000308 -0.000000122 8 7 0.000000315 0.000000267 -0.000000393 9 7 0.000000614 -0.000002603 -0.000000156 10 6 0.000000653 -0.000000109 0.000000127 11 6 -0.000000120 0.000000267 0.000000151 12 6 -0.000000324 0.000000637 -0.000000968 13 6 -0.000000718 0.000000536 -0.000000549 14 6 -0.000000231 -0.000000772 -0.000000184 15 6 -0.000000067 0.000000443 -0.000000004 16 6 0.000000216 0.000000256 -0.000000118 17 6 0.000000568 -0.000000065 0.000000688 18 6 -0.000000310 0.000000443 0.000000548 19 6 0.000000065 0.000000475 -0.000000075 20 6 0.000000014 0.000000081 -0.000000364 21 6 0.000000019 0.000001023 -0.000000387 22 6 -0.000000133 0.000000020 0.000000228 23 6 -0.000000263 0.000000713 -0.000000426 24 6 -0.000000154 -0.000000154 0.000000156 25 6 0.000000552 -0.000000335 -0.000000958 26 6 -0.000000211 -0.000000287 0.000000314 27 6 0.000000080 -0.000000352 0.000000221 28 6 0.000000027 -0.000000658 0.000000355 29 6 0.000000026 -0.000000923 0.000000196 30 6 0.000000084 -0.000001966 -0.000000137 31 6 -0.000000438 0.000002084 0.000000902 32 1 -0.000000319 0.000000268 0.000000447 33 1 0.000000229 0.000000015 -0.000000074 34 1 -0.000000108 0.000000313 0.000000048 35 1 -0.000000147 -0.000000337 0.000000379 36 1 -0.000000063 0.000000015 0.000000418 37 1 -0.000000302 0.000000053 0.000000578 38 1 0.000000109 -0.000000104 -0.000000372 39 1 0.000000047 -0.000000048 -0.000000283 40 1 -0.000000250 0.000000679 -0.000000036 41 1 0.000000275 0.000000015 -0.000000266 42 1 0.000000205 0.000000559 -0.000000475 43 1 -0.000000104 0.000000226 0.000000227 44 1 0.000000372 0.000000038 -0.000000799 45 1 -0.000000270 -0.000000166 0.000000509 46 1 0.000000151 -0.000000535 0.000000229 47 1 -0.000000018 -0.000000476 0.000000392 48 1 0.000000218 -0.000000925 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002603 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002883 RMS 0.000000250 Search for a local minimum. Step number 21 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.29D-10 DEPred=-2.66D-10 R= 4.86D-01 Trust test= 4.86D-01 RLast= 1.44D-04 DXMaxT set to 2.01D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 -1 -1 1 0 0 ITU= 0 Eigenvalues --- 0.00174 0.00242 0.00339 0.00380 0.00527 Eigenvalues --- 0.00693 0.00957 0.01014 0.01285 0.01457 Eigenvalues --- 0.01737 0.01829 0.01853 0.01986 0.02015 Eigenvalues --- 0.02080 0.02084 0.02096 0.02129 0.02130 Eigenvalues --- 0.02150 0.02160 0.02167 0.02176 0.02195 Eigenvalues --- 0.02199 0.02225 0.02235 0.02238 0.02309 Eigenvalues --- 0.02359 0.02442 0.02718 0.03061 0.04274 Eigenvalues --- 0.04669 0.04780 0.04898 0.05530 0.05582 Eigenvalues --- 0.05596 0.05682 0.05953 0.06951 0.07179 Eigenvalues --- 0.07500 0.08215 0.08660 0.09334 0.12195 Eigenvalues --- 0.14916 0.15547 0.15925 0.15991 0.15997 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16009 Eigenvalues --- 0.16022 0.16062 0.16195 0.17045 0.17592 Eigenvalues --- 0.18188 0.18951 0.20919 0.21920 0.22070 Eigenvalues --- 0.22959 0.23292 0.23429 0.23742 0.23902 Eigenvalues --- 0.24101 0.24479 0.24868 0.24889 0.24974 Eigenvalues --- 0.25055 0.25066 0.25590 0.25670 0.25833 Eigenvalues --- 0.27148 0.28217 0.28831 0.29294 0.31247 Eigenvalues --- 0.31915 0.32254 0.33959 0.34326 0.34418 Eigenvalues --- 0.34531 0.34636 0.34828 0.35006 0.35390 Eigenvalues --- 0.35429 0.35431 0.35466 0.35539 0.35593 Eigenvalues --- 0.35652 0.35845 0.35878 0.35893 0.36047 Eigenvalues --- 0.38148 0.40626 0.41117 0.41870 0.42428 Eigenvalues --- 0.42890 0.44688 0.44778 0.44924 0.45182 Eigenvalues --- 0.46084 0.46582 0.46673 0.47062 0.47355 Eigenvalues --- 0.47673 0.47983 0.48209 0.50135 0.51412 Eigenvalues --- 0.52187 0.53204 0.53974 0.55955 0.57369 Eigenvalues --- 0.61045 0.65044 1.25397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.17952491D-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= 1.73580356D-03 Quartic linear search produced a step of -0.33734. Iteration 1 RMS(Cart)= 0.00001464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34290 0.00000 -0.00000 0.00000 0.00000 3.34290 R2 3.26590 0.00000 -0.00000 0.00000 0.00000 3.26590 R3 2.57809 0.00000 0.00000 -0.00000 -0.00000 2.57809 R4 2.54237 0.00000 -0.00000 0.00000 0.00000 2.54237 R5 2.66913 -0.00000 -0.00000 0.00000 0.00000 2.66914 R6 1.84638 0.00000 0.00000 -0.00000 -0.00000 1.84638 R7 2.57396 -0.00000 0.00000 -0.00000 -0.00000 2.57396 R8 2.74474 -0.00000 -0.00000 0.00000 0.00000 2.74474 R9 2.55028 0.00000 -0.00000 0.00000 0.00000 2.55028 R10 2.45002 -0.00000 0.00000 -0.00000 -0.00000 2.45002 R11 2.61497 -0.00000 0.00000 -0.00000 -0.00000 2.61496 R12 2.50992 -0.00000 -0.00000 0.00000 0.00000 2.50992 R13 2.50341 -0.00000 -0.00000 0.00000 0.00000 2.50341 R14 2.56839 0.00000 -0.00000 0.00000 0.00000 2.56839 R15 2.19893 0.00000 0.00000 -0.00000 -0.00000 2.19893 R16 2.96158 0.00000 0.00000 -0.00000 -0.00000 2.96158 R17 2.93786 -0.00000 -0.00000 -0.00000 -0.00000 2.93786 R18 2.90617 -0.00000 -0.00000 0.00000 0.00000 2.90617 R19 2.90463 0.00000 -0.00000 0.00000 0.00000 2.90464 R20 2.84907 0.00000 0.00000 -0.00000 -0.00000 2.84906 R21 2.06826 0.00000 0.00000 -0.00000 -0.00000 2.06826 R22 2.06248 0.00000 0.00000 -0.00000 -0.00000 2.06248 R23 2.05712 0.00000 -0.00000 0.00000 0.00000 2.05712 R24 2.63886 -0.00000 -0.00000 0.00000 0.00000 2.63886 R25 2.64414 -0.00000 -0.00000 -0.00000 -0.00000 2.64414 R26 2.06036 -0.00000 -0.00000 0.00000 0.00000 2.06036 R27 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62054 R30 2.63478 0.00000 -0.00000 0.00000 0.00000 2.63478 R31 2.04677 0.00000 0.00000 -0.00000 -0.00000 2.04677 R32 2.59816 -0.00000 -0.00000 0.00000 0.00000 2.59816 R33 2.78328 -0.00000 -0.00000 -0.00000 -0.00000 2.78328 R34 2.62745 0.00000 -0.00000 0.00000 0.00000 2.62745 R35 2.04577 0.00000 0.00000 0.00000 0.00000 2.04577 R36 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R37 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R38 2.04252 0.00000 0.00000 -0.00000 -0.00000 2.04252 R39 2.04085 0.00000 0.00000 -0.00000 -0.00000 2.04085 R40 2.65642 -0.00000 -0.00000 0.00000 0.00000 2.65642 R41 2.65705 -0.00000 -0.00000 0.00000 -0.00000 2.65705 R42 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R43 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R44 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R45 2.62425 -0.00000 -0.00000 0.00000 0.00000 2.62425 R46 2.04808 -0.00000 -0.00000 0.00000 -0.00000 2.04808 R47 2.65641 0.00000 -0.00000 0.00000 0.00000 2.65641 R48 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R49 2.65480 -0.00000 0.00000 -0.00000 -0.00000 2.65480 R50 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R51 2.70705 0.00000 0.00000 0.00000 0.00000 2.70705 A1 1.55242 -0.00000 0.00000 -0.00000 -0.00000 1.55242 A2 1.87308 0.00000 0.00000 -0.00001 -0.00000 1.87308 A3 2.09311 -0.00000 -0.00000 0.00000 0.00000 2.09311 A4 1.90798 0.00000 0.00000 -0.00000 0.00000 1.90798 A5 2.27282 -0.00000 0.00000 -0.00000 -0.00000 2.27282 A6 1.96369 0.00000 -0.00000 0.00000 0.00000 1.96369 A7 1.78811 -0.00000 -0.00000 0.00000 -0.00000 1.78811 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87348 0.00000 0.00000 -0.00000 0.00000 1.87348 A10 1.89762 0.00000 -0.00000 0.00000 0.00000 1.89762 A11 1.93457 -0.00000 -0.00000 0.00000 0.00000 1.93457 A12 1.92159 -0.00000 0.00000 -0.00000 -0.00000 1.92159 A13 1.90890 0.00000 0.00000 0.00000 0.00000 1.90890 A14 1.92698 -0.00000 -0.00000 -0.00000 -0.00000 1.92697 A15 1.94085 0.00000 0.00000 -0.00000 0.00000 1.94085 A16 1.95017 -0.00000 0.00000 -0.00000 -0.00000 1.95017 A17 1.85281 -0.00000 -0.00000 -0.00000 -0.00000 1.85281 A18 1.92624 -0.00000 -0.00000 0.00000 0.00000 1.92624 A19 1.90962 -0.00000 -0.00000 -0.00000 -0.00000 1.90962 A20 1.88146 -0.00000 -0.00000 0.00000 -0.00000 1.88146 A21 1.93345 0.00000 -0.00000 0.00000 0.00000 1.93345 A22 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A23 1.88207 -0.00000 0.00000 -0.00000 -0.00000 1.88207 A24 1.88996 -0.00000 -0.00000 0.00001 0.00000 1.88997 A25 1.94808 -0.00000 0.00000 -0.00001 -0.00000 1.94807 A26 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A27 2.14242 -0.00000 -0.00000 0.00000 -0.00000 2.14242 A28 2.10964 0.00000 -0.00000 0.00000 0.00000 2.10964 A29 2.03112 0.00000 0.00000 -0.00000 -0.00000 2.03112 A30 1.91557 0.00000 0.00000 -0.00000 -0.00000 1.91557 A31 1.92868 -0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.92156 -0.00000 0.00000 -0.00000 -0.00000 1.92156 A33 1.90188 0.00000 -0.00000 0.00000 0.00000 1.90188 A34 1.89988 0.00000 -0.00000 0.00000 0.00000 1.89988 A35 1.89581 0.00000 -0.00000 0.00000 0.00000 1.89581 A36 1.98252 -0.00000 -0.00000 -0.00000 -0.00000 1.98252 A37 2.11568 -0.00000 0.00000 -0.00000 -0.00000 2.11568 A38 2.18485 0.00000 -0.00000 0.00000 0.00000 2.18485 A39 2.07905 -0.00000 -0.00000 0.00000 0.00000 2.07905 A40 2.04288 0.00000 0.00000 -0.00000 0.00000 2.04288 A41 2.16124 -0.00000 0.00000 -0.00000 -0.00000 2.16124 A42 2.12988 0.00000 -0.00000 0.00000 0.00000 2.12988 A43 2.05460 0.00000 -0.00000 0.00000 0.00000 2.05460 A44 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A45 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A46 2.07225 -0.00000 -0.00000 0.00000 0.00000 2.07225 A47 2.21295 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A48 2.04655 -0.00000 -0.00000 0.00000 0.00000 2.04655 A49 2.11354 0.00000 -0.00000 0.00000 0.00000 2.11354 A50 2.12310 0.00000 0.00000 -0.00000 -0.00000 2.12310 A51 2.07022 -0.00000 0.00000 -0.00000 -0.00000 2.07022 A52 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12478 A53 2.08818 0.00000 -0.00000 0.00000 0.00000 2.08819 A54 1.93006 -0.00000 -0.00000 0.00000 0.00000 1.93006 A55 2.13881 -0.00000 0.00000 -0.00000 -0.00000 2.13881 A56 2.21431 0.00000 0.00000 -0.00000 0.00000 2.21431 A57 1.92824 -0.00000 -0.00000 -0.00000 -0.00000 1.92824 A58 2.11007 0.00000 -0.00000 0.00000 0.00000 2.11008 A59 2.24483 -0.00000 0.00000 -0.00000 -0.00000 2.24483 A60 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06986 A61 2.08597 0.00000 -0.00000 0.00000 0.00000 2.08597 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12770 -0.00000 0.00000 -0.00000 -0.00000 2.12770 A64 2.08365 0.00000 0.00000 -0.00000 -0.00000 2.08365 A65 2.07183 0.00000 -0.00000 0.00000 0.00000 2.07183 A66 2.00716 0.00000 0.00000 -0.00000 0.00000 2.00716 A67 2.12239 -0.00000 0.00000 -0.00000 -0.00000 2.12239 A68 2.15361 -0.00000 -0.00000 0.00000 -0.00000 2.15361 A69 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A70 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A71 2.07462 0.00000 -0.00000 0.00000 0.00000 2.07462 A72 2.10779 0.00000 0.00000 -0.00000 -0.00000 2.10779 A73 2.07152 -0.00000 -0.00000 0.00000 0.00000 2.07152 A74 2.10387 0.00000 0.00000 -0.00000 0.00000 2.10387 A75 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A76 2.10129 0.00000 -0.00000 0.00000 0.00000 2.10129 A77 2.08811 0.00000 0.00000 -0.00000 -0.00000 2.08811 A78 2.09589 0.00000 0.00000 -0.00000 -0.00000 2.09589 A79 2.09971 0.00000 -0.00000 0.00000 0.00000 2.09971 A80 2.08758 -0.00000 -0.00000 0.00000 0.00000 2.08758 A81 2.08666 0.00000 -0.00000 0.00000 0.00000 2.08666 A82 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A83 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A84 3.14031 -0.00000 -0.00000 -0.00001 -0.00001 3.14030 A85 3.14091 0.00000 0.00002 0.00005 0.00008 3.14099 D1 0.00478 0.00000 -0.00000 0.00001 0.00001 0.00478 D2 -3.12032 0.00000 0.00000 0.00000 0.00000 -3.12032 D3 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D4 3.12789 -0.00000 0.00000 -0.00001 -0.00001 3.12789 D5 -2.82287 0.00000 -0.00000 0.00000 0.00000 -2.82287 D6 -0.74459 0.00000 0.00000 0.00000 0.00000 -0.74459 D7 1.37660 -0.00000 -0.00000 0.00000 -0.00000 1.37660 D8 3.02503 -0.00000 -0.00000 -0.00000 -0.00000 3.02502 D9 0.01484 -0.00000 -0.00001 0.00001 0.00000 0.01484 D10 -1.03490 -0.00000 -0.00000 -0.00000 -0.00000 -1.03490 D11 1.04090 -0.00000 -0.00001 0.00001 0.00001 1.04091 D12 3.11181 -0.00000 -0.00000 0.00001 0.00000 3.11182 D13 1.94403 0.00000 0.00001 -0.00001 -0.00000 1.94403 D14 -2.26335 0.00000 0.00000 0.00000 0.00000 -2.26335 D15 -0.19244 0.00000 0.00000 -0.00000 -0.00000 -0.19244 D16 -0.02151 0.00000 0.00001 -0.00001 -0.00001 -0.02152 D17 3.12094 0.00000 0.00000 -0.00001 -0.00000 3.12094 D18 -3.01382 0.00000 0.00000 -0.00000 -0.00000 -3.01382 D19 0.12863 -0.00000 -0.00000 0.00000 0.00000 0.12863 D20 -0.00314 -0.00000 0.00000 -0.00001 -0.00001 -0.00315 D21 3.12120 -0.00000 -0.00000 -0.00000 -0.00000 3.12119 D22 -0.00087 0.00000 0.00000 0.00001 0.00001 -0.00086 D23 -3.12845 0.00000 -0.00000 0.00000 0.00000 -3.12845 D24 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00392 D25 3.13101 0.00000 0.00000 -0.00001 -0.00000 3.13101 D26 0.01768 -0.00000 -0.00001 0.00001 0.00001 0.01769 D27 -3.12482 0.00000 -0.00000 0.00001 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1.88081 D64 -1.24230 -0.00000 -0.00001 0.00001 0.00000 -1.24230 D65 -2.23321 0.00000 -0.00001 0.00001 0.00001 -2.23321 D66 0.92687 0.00000 -0.00000 0.00001 0.00000 0.92687 D67 -0.14856 0.00000 -0.00001 0.00002 0.00001 -0.14855 D68 3.01153 -0.00000 -0.00001 0.00001 0.00000 3.01153 D69 0.00250 0.00000 -0.00000 0.00000 0.00000 0.00251 D70 3.13801 -0.00000 -0.00000 0.00000 -0.00000 3.13801 D71 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D72 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D73 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D74 0.00739 -0.00000 0.00000 -0.00000 0.00000 0.00739 D75 0.00352 0.00000 -0.00000 0.00000 0.00000 0.00352 D76 -3.13227 -0.00000 -0.00000 0.00000 0.00000 -3.13227 D77 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D78 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D79 0.00344 -0.00000 -0.00000 0.00000 0.00000 0.00344 D80 -3.13601 0.00000 -0.00000 0.00000 0.00000 -3.13601 D81 0.00039 0.00000 0.00000 -0.00000 0.00000 0.00039 D82 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D83 3.13603 0.00000 0.00000 -0.00000 0.00000 3.13603 D84 -0.00656 0.00000 0.00000 -0.00000 -0.00000 -0.00656 D85 0.00447 -0.00000 -0.00000 -0.00000 -0.00000 0.00447 D86 -3.12756 -0.00000 -0.00000 0.00000 0.00000 -3.12756 D87 3.13072 0.00000 0.00000 0.00000 0.00000 3.13072 D88 -0.00131 0.00000 -0.00000 0.00001 0.00001 -0.00130 D89 -2.98441 0.00000 -0.00001 0.00003 0.00002 -2.98439 D90 0.16072 0.00000 -0.00001 0.00003 0.00002 0.16074 D91 0.17311 -0.00000 -0.00001 0.00003 0.00002 0.17313 D92 -2.96495 -0.00000 -0.00001 0.00003 0.00002 -2.96493 D93 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D94 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D95 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D96 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D97 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D98 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00271 D99 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D100 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D101 -3.13003 -0.00000 -0.00000 -0.00000 -0.00000 -3.13004 D102 0.02461 -0.00000 -0.00000 0.00000 0.00000 0.02461 D103 0.00805 0.00000 -0.00000 0.00000 0.00000 0.00805 D104 -3.12049 0.00000 -0.00000 0.00001 0.00000 -3.12049 D105 3.13125 0.00000 0.00000 0.00000 0.00000 3.13125 D106 -0.00738 0.00000 -0.00000 0.00000 0.00000 -0.00738 D107 -0.00692 0.00000 0.00000 -0.00000 -0.00000 -0.00692 D108 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D109 -0.00369 0.00000 0.00000 -0.00000 -0.00000 -0.00369 D110 -3.13931 -0.00000 -0.00000 0.00000 -0.00000 -3.13931 D111 3.12503 0.00000 0.00000 -0.00000 -0.00000 3.12502 D112 -0.01060 -0.00000 0.00000 -0.00000 -0.00000 -0.01060 D113 0.00146 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D114 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D115 3.14004 -0.00000 -0.00000 0.00000 -0.00000 3.14004 D116 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D117 -0.00191 -0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D118 -3.14086 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D119 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D120 -0.00520 -0.00000 -0.00000 -0.00000 -0.00000 -0.00520 D121 0.00301 0.00000 0.00000 0.00000 0.00000 0.00302 D122 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D123 -3.14013 0.00000 -0.00000 0.00000 0.00000 -3.14013 D124 -0.00118 0.00000 0.00000 -0.00000 0.00000 -0.00118 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.250034D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726735 -1.696085 2.611547 2 9 0 -3.550295 -0.946006 1.778963 3 9 0 -7.014196 -0.940453 -1.395177 4 8 0 -0.806507 0.243635 -1.275546 5 7 0 -2.093881 2.005853 0.741656 6 7 0 1.552138 -1.086226 0.246665 7 7 0 -1.822040 2.737742 -0.374454 8 7 0 -3.647218 3.560731 0.687934 9 7 0 8.631058 0.996757 -1.681577 10 6 0 -1.513122 -0.230166 -0.148066 11 6 0 -0.883780 -1.608459 0.252383 12 6 0 -1.344788 0.791169 1.011876 13 6 0 -3.002322 -0.426041 -0.478204 14 6 0 -0.802562 -2.554618 -0.956237 15 6 0 0.477039 -1.439882 0.879113 16 6 0 -3.950586 -0.773468 0.486207 17 6 0 -3.475573 -0.263006 -1.784826 18 6 0 2.650404 -0.987590 1.082685 19 6 0 -5.298684 -0.951645 0.214365 20 6 0 -4.820523 -0.432753 -2.110809 21 6 0 -3.192084 2.505232 1.346516 22 6 0 2.390507 -1.278498 2.401072 23 6 0 -5.711952 -0.773839 -1.101222 24 6 0 3.943077 -0.577627 0.508043 25 6 0 -2.781315 3.656175 -0.355306 26 6 0 5.136627 -0.633792 1.248528 27 6 0 3.992029 -0.111553 -0.817613 28 6 0 6.341469 -0.229421 0.690870 29 6 0 5.193312 0.293885 -1.384189 30 6 0 6.379595 0.240184 -0.633534 31 6 0 7.621579 0.657542 -1.212641 32 1 0 -1.548855 -2.039087 1.007441 33 1 0 -0.285962 1.042070 1.096294 34 1 0 -1.698043 0.385156 1.958115 35 1 0 -0.129975 -2.137547 -1.706187 36 1 0 -1.790836 -2.691621 -1.402261 37 1 0 -0.422033 -3.530776 -0.644205 38 1 0 -0.983302 1.201829 -1.348075 39 1 0 -2.756961 -0.002108 -2.552054 40 1 0 -5.996922 -1.216290 0.998200 41 1 0 -5.182007 -0.304752 -3.124327 42 1 0 -3.608872 2.072027 2.244777 43 1 0 3.068834 -1.262410 3.241283 44 1 0 -2.849754 4.419789 -1.117339 45 1 0 5.130182 -1.007857 2.267034 46 1 0 3.072234 -0.071886 -1.389471 47 1 0 7.257749 -0.278337 1.269253 48 1 0 5.221975 0.654836 -2.406721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421402 0.000000 3 F 8.749104 4.698277 0.000000 4 O 4.606824 4.274768 6.320742 0.000000 5 N 5.015647 3.451176 6.120153 2.971843 0.000000 6 N 2.577961 5.329392 8.723473 3.106262 4.806187 7 N 5.922101 4.603702 6.444337 2.839691 1.362080 8 N 7.103933 4.637932 5.994710 4.788321 2.198496 9 N 9.389390 12.811519 15.767333 9.476270 11.041497 10 C 3.844651 2.894122 5.685210 1.412446 2.475615 11 C 2.857812 3.143181 6.382999 2.402247 3.842783 12 C 3.610621 2.910405 6.398016 2.412848 1.452453 13 C 5.006539 2.380218 4.147360 2.430190 2.868350 14 C 3.975538 4.197497 6.432930 2.816415 5.034704 15 C 1.768987 4.156087 7.844771 3.020641 4.301351 16 C 5.219734 1.364266 3.599055 3.744797 3.352198 17 C 6.248296 3.629416 3.623895 2.764049 3.666048 18 C 2.557320 6.239807 9.977300 4.362040 5.620075 19 C 6.527354 2.346244 2.352389 4.881413 4.392675 20 C 7.393830 4.123983 2.362644 4.155418 4.638743 21 C 5.882899 3.496622 5.830795 4.204879 1.349549 22 C 1.728241 5.982533 10.147622 5.104440 5.800894 23 C 7.489451 3.605255 1.345366 5.012887 4.920703 24 C 4.002566 7.609307 11.127251 5.139475 6.570678 25 C 7.053745 5.130935 6.334636 4.048721 2.097487 26 C 4.736394 8.708699 12.438879 6.516261 7.713941 27 C 4.993198 8.020297 11.052495 4.833405 6.629709 28 C 6.112720 9.977195 13.536282 7.428602 8.726635 29 C 6.314760 9.380486 12.269758 6.001013 7.781597 30 C 6.799597 10.287366 13.467280 7.214724 8.764048 31 C 8.228174 11.676122 14.723886 8.438478 10.001370 32 H 2.805194 2.407453 6.070381 3.312692 4.090139 33 H 3.289231 3.882571 7.443586 2.556186 2.079235 34 H 3.261608 2.287995 6.423651 3.357295 2.064733 35 H 4.423987 5.026393 6.994445 2.512603 5.197752 36 H 4.841477 4.032748 5.509095 3.098498 5.172473 37 H 3.909690 4.726394 7.122523 3.846113 5.947264 38 H 5.196224 4.580503 6.400256 0.977064 2.499363 39 H 6.455112 4.503113 4.510311 2.343957 3.914091 40 H 6.931136 2.582369 2.615183 5.851642 5.067716 41 H 8.351603 5.207297 2.598267 4.781602 5.460882 42 H 5.755925 3.054330 5.824134 4.856845 2.135170 43 H 2.463752 6.786115 11.102608 6.139069 6.601766 44 H 8.006234 6.137677 6.793524 4.651898 3.139155 45 H 4.470201 8.694407 12.684725 7.025694 7.974730 46 H 4.914014 7.393305 10.123760 3.893220 5.962169 47 H 6.816590 10.840636 14.533616 8.472347 9.640999 48 H 7.135617 9.850653 12.381117 6.147458 8.078322 6 7 8 9 10 6 N 0.000000 7 N 5.137470 0.000000 8 N 6.987291 2.266551 0.000000 9 N 7.626798 10.677400 12.764976 0.000000 10 C 3.206941 2.992518 4.429917 10.332540 0.000000 11 C 2.491277 4.490292 5.877654 10.052836 1.567202 12 C 3.535865 2.436971 3.616158 10.335108 1.554647 13 C 4.658797 3.378366 4.203584 11.781681 1.537880 14 C 3.024527 5.420967 6.942107 10.106017 2.561467 15 C 1.296496 4.930491 6.484765 8.887203 2.545437 16 C 5.516808 4.195240 4.349483 12.889172 2.576569 17 C 5.484754 3.705106 4.556860 12.172436 2.555636 18 C 1.383780 6.000342 7.778373 6.880916 4.407197 19 C 6.852220 5.103464 4.828369 14.192554 3.870707 20 C 6.826092 4.696581 5.015728 13.534134 3.851274 21 C 6.051106 2.211972 1.324748 12.297623 3.540493 22 C 2.319763 6.448200 7.925093 7.796749 4.778643 23 C 7.394686 5.290634 5.123738 14.463532 4.339845 24 C 2.458369 6.708729 8.647019 5.408354 5.506479 25 C 6.452252 1.328192 1.359134 11.792954 4.093276 26 C 3.749264 7.900909 9.750088 4.843064 6.806801 27 C 2.834738 6.489859 8.608742 4.847203 5.546986 28 C 4.885603 8.751105 10.683591 3.517703 7.899266 29 C 4.221675 7.497144 9.649920 3.521444 6.839509 30 C 5.083154 8.577397 10.644683 2.596129 7.921609 31 C 6.481390 9.706273 11.790949 1.163622 9.239270 32 H 3.332099 4.980197 5.988586 10.958002 2.146781 33 H 2.937708 2.719916 4.220006 9.339800 2.161698 34 H 3.956982 3.315255 3.936612 10.968672 2.202003 35 H 2.783597 5.329638 7.111482 9.304847 2.824701 36 H 4.058537 5.525880 6.848867 11.058844 2.776489 37 H 3.266010 6.428616 7.903536 10.175125 3.511503 38 H 3.769198 2.002610 4.099536 9.622329 1.941994 39 H 5.251331 3.622541 4.897336 11.464835 2.716304 40 H 7.587492 5.911699 5.332664 15.035179 4.731895 41 H 7.571195 5.301693 5.641885 13.949058 4.724871 42 H 6.372051 3.239802 2.154408 12.899161 3.926571 43 H 3.361420 7.279795 8.653764 7.763809 5.792023 44 H 7.180068 2.106503 2.152427 11.993522 4.934386 45 H 4.109797 8.327086 10.020394 5.645011 7.111329 46 H 2.452860 5.733951 7.915969 5.668143 4.753065 47 H 5.852552 9.707784 11.575607 3.495604 8.884778 48 H 4.851748 7.621467 9.832787 3.502084 7.158651 11 12 13 14 15 11 C 0.000000 12 C 2.558822 0.000000 13 C 2.533789 2.539559 0.000000 14 C 1.537067 3.919409 3.098112 0.000000 15 C 1.507660 2.883447 3.869901 2.499705 0.000000 16 C 3.187033 3.084574 1.396423 3.893994 4.494702 17 C 3.560597 3.670569 1.399217 3.617047 4.909659 18 C 3.683115 4.373849 5.891097 4.305317 2.229243 19 C 4.463656 4.393942 2.455441 4.914768 5.834316 20 C 4.739716 4.830102 2.443625 4.688215 6.165883 21 C 4.842297 2.542144 3.458030 6.050997 5.407851 22 C 3.930229 4.490636 6.172481 4.805798 2.450258 23 C 5.083313 5.097701 2.802001 5.224395 6.532147 24 C 4.942320 5.485341 7.016710 5.345437 3.590904 25 C 5.629058 3.484402 4.090041 6.546032 6.173367 26 C 6.179610 6.640425 8.322695 6.620009 4.743206 27 C 5.211443 5.713454 7.009640 5.382925 4.122923 28 C 7.368734 7.760360 9.418695 7.691338 5.991009 29 C 6.574826 6.981058 8.276927 6.651889 5.511054 30 C 7.547116 7.916884 9.406825 7.713523 6.320672 31 C 8.923127 9.239160 10.704243 9.019417 7.734279 32 H 1.094476 2.837606 2.630898 2.163044 2.116545 33 H 2.845150 1.091417 3.465979 4.173239 2.605653 34 H 2.747189 1.088579 2.880076 4.235281 3.037432 35 H 2.164291 4.176244 3.561962 1.090297 2.745720 36 H 2.175738 4.261085 2.730280 1.092883 3.451778 37 H 2.170802 4.719458 4.040399 1.093183 2.738734 38 H 3.235598 2.422537 2.735522 3.781151 3.751214 39 H 3.735510 3.914731 2.130910 3.589097 4.929387 40 H 5.182109 5.066797 3.431019 5.708968 6.478916 41 H 5.619303 5.747475 3.430409 5.379781 7.024304 42 H 4.994170 2.878666 3.744713 6.287106 5.558166 43 H 4.967538 5.354204 7.168893 5.854629 3.511231 44 H 6.486985 4.468262 4.890179 7.270441 7.027740 45 H 6.370815 6.836457 8.603049 6.926716 4.874906 46 H 4.550472 5.101119 6.152729 4.622304 3.708494 47 H 8.311904 8.672584 10.408865 8.666191 6.890531 48 H 7.033746 7.404577 8.516251 6.978506 6.139948 16 17 18 19 20 16 C 0.000000 17 C 2.375668 0.000000 18 C 6.631342 6.802590 0.000000 19 C 1.386728 2.791903 7.996454 0.000000 20 C 2.759958 1.394263 8.143771 2.429882 0.000000 21 C 3.473518 4.189130 6.812053 4.203514 4.820443 22 C 6.643134 7.277628 1.374888 8.000762 8.548177 23 C 2.371147 2.393669 8.645469 1.390387 1.389334 24 C 7.896122 7.771268 1.472850 9.253988 9.147681 25 C 4.658012 4.229126 7.289440 5.281447 4.894844 26 C 9.120201 9.138309 2.516740 10.491246 10.510490 27 C 8.076089 7.531502 2.485665 9.385526 8.912722 28 C 10.308456 10.124451 3.788443 11.672268 11.510031 29 C 9.394067 8.695988 3.767496 10.685912 10.066424 30 C 10.440016 9.934939 4.284823 11.769520 11.317148 31 C 11.783415 11.149959 5.717304 13.098055 12.522035 32 H 2.764378 3.829290 4.329559 3.984058 4.796625 33 H 4.134955 4.491959 3.569586 5.466268 5.746553 34 H 2.929654 4.193964 4.643253 4.218094 5.193747 35 H 4.611331 3.835768 4.102526 5.640075 5.007123 36 H 3.451107 2.980414 5.366870 4.236272 3.844936 37 H 4.618578 4.615565 4.346241 5.583080 5.576324 38 H 4.008885 2.923681 4.889373 5.069635 4.240034 39 H 3.354216 1.083102 6.589544 3.874927 2.153704 40 H 2.155393 3.874427 8.650762 1.082575 3.415228 41 H 3.843442 2.169774 8.916943 3.402786 1.083638 42 H 3.362466 4.659168 7.063303 4.015051 5.168477 43 H 7.556571 8.312030 2.215886 8.903604 9.569492 44 H 5.545549 4.771348 8.020698 6.051695 5.330862 45 H 9.256707 9.541037 2.748162 10.629104 10.886358 46 H 7.302766 6.562516 2.669834 8.568462 7.933863 47 H 11.246558 11.159383 4.665348 12.618643 12.543258 48 H 9.723423 8.767926 4.635353 10.960618 10.105552 21 22 23 24 25 21 C 0.000000 22 C 6.825981 0.000000 23 C 4.805565 8.841413 0.000000 24 C 7.817773 2.546616 9.790189 0.000000 25 C 2.095137 7.661355 5.363771 7.992990 0.000000 26 C 8.901151 3.047158 11.101017 1.405714 9.147125 27 C 7.946225 3.779757 9.730689 1.406053 7.764515 28 C 9.939659 4.431191 12.198071 2.430423 9.970833 29 C 9.091846 4.965512 10.961062 2.429643 8.715405 30 C 10.033348 5.237180 12.143001 2.812229 9.781036 31 C 11.264925 6.646148 13.410604 4.244735 10.860342 32 H 4.844172 4.247267 4.835151 5.704961 5.984316 33 H 3.263280 3.775045 6.129272 4.566643 3.894544 34 H 2.664757 4.436237 5.178250 5.903550 4.150296 35 H 6.344359 4.894934 5.777902 4.891413 6.513194 36 H 6.043720 5.826310 4.375347 6.402811 6.509353 37 H 6.933220 4.717717 5.982709 5.394715 7.569804 38 H 3.719999 5.620562 5.130724 5.557054 3.200352 39 H 4.655634 7.256656 3.381191 7.388229 4.267240 40 H 4.673132 8.504169 2.164380 9.972548 5.992747 41 H 5.643069 9.424499 2.143324 9.825259 5.396271 42 H 1.080857 6.873354 4.870072 8.189557 3.155124 43 H 7.548798 1.079972 9.808071 2.950225 8.447021 44 H 3.138997 8.503531 5.930110 8.588282 1.080965 45 H 9.080157 2.756271 11.355693 2.165263 9.551002 46 H 7.305398 4.035949 8.816901 2.148186 7.016550 47 H 10.814491 5.096212 13.193855 3.414098 10.904236 48 H 9.397188 5.905071 11.103882 3.413267 8.790278 26 27 28 29 30 26 C 0.000000 27 C 2.419044 0.000000 28 C 1.387856 2.794509 0.000000 29 C 2.791952 1.388694 2.428576 0.000000 30 C 2.418877 2.420346 1.405713 1.404860 0.000000 31 C 3.728255 3.731111 2.459418 2.461332 1.432507 32 H 6.835835 6.143908 8.101378 7.524591 8.411195 33 H 5.677689 4.826499 6.760465 6.060942 6.932890 34 H 6.946545 6.350458 8.161947 7.659642 8.484451 35 H 6.223239 4.678154 7.160056 5.861137 7.012752 36 H 7.697472 6.359252 8.750886 7.595518 8.714491 37 H 6.547797 5.586152 7.643712 6.834304 7.777043 38 H 6.896766 5.173035 7.736798 6.243095 7.459731 39 H 8.783631 6.969156 9.661762 8.041042 9.338955 40 H 11.151586 10.212579 12.381609 11.540266 12.568295 41 H 11.211794 9.461564 12.138858 10.537252 11.839410 42 H 9.208567 8.480563 10.330565 9.685537 10.555084 43 H 2.939727 4.318726 4.275723 5.322635 5.313486 44 H 9.742602 8.211754 10.457693 9.043518 10.143177 45 H 1.085044 3.407902 2.134824 3.876847 3.395871 46 H 3.396542 1.083798 3.878212 2.152391 3.406973 47 H 2.150799 3.879143 1.084661 3.410292 2.158846 48 H 3.876686 2.150671 3.410314 1.084748 2.157825 31 32 33 34 35 31 C 0.000000 32 H 9.813126 0.000000 33 H 8.246711 3.331114 0.000000 34 H 9.848008 2.608255 1.779957 0.000000 35 H 8.254859 3.063772 4.241249 4.716989 0.000000 36 H 9.992317 2.508191 4.737919 4.557115 1.777028 37 H 9.086519 2.494554 4.894770 4.871837 1.776004 38 H 8.623142 4.046214 2.546909 3.479756 3.465234 39 H 10.485383 4.275372 4.528420 4.648969 3.489505 40 H 13.923456 4.523536 6.142058 4.686835 6.525603 41 H 12.981231 5.768814 6.602941 6.200419 5.558173 42 H 11.835436 4.761924 3.663544 2.564951 6.740427 43 H 6.652153 5.188095 4.600680 5.204240 5.956148 44 H 11.127102 6.922724 4.783533 5.202223 7.123384 45 H 4.592249 6.874558 5.908252 6.975713 6.688194 46 H 4.610843 5.565028 4.324050 5.845577 3.823795 47 H 2.677320 8.984712 7.660350 9.006718 8.178531 48 H 2.680286 8.047227 6.538993 8.186036 6.077131 36 37 38 39 40 36 H 0.000000 37 H 1.775514 0.000000 38 H 3.976682 4.817469 0.000000 39 H 3.080406 4.641473 2.458637 0.000000 40 H 5.062606 6.255695 6.040587 4.957407 0.000000 41 H 4.490289 6.262235 4.801455 2.509967 4.300025 42 H 6.268850 7.063537 4.534252 5.295033 4.250854 43 H 6.871793 5.694616 6.599583 8.312100 9.339244 44 H 7.195460 8.326414 3.727217 4.649752 6.793052 45 H 8.012445 6.757775 7.438173 9.297428 11.201153 46 H 5.523823 4.972851 4.251052 5.944408 9.447763 47 H 9.738470 8.556794 8.772470 10.722551 13.290580 48 H 7.835000 7.244352 6.318655 8.007254 11.872584 41 42 43 44 45 41 H 0.000000 42 H 6.078742 0.000000 43 H 10.464916 7.530156 0.000000 44 H 5.638146 4.170381 9.290568 0.000000 45 H 11.657717 9.265918 2.294147 10.227058 0.000000 46 H 8.437798 7.901981 4.781343 7.437685 4.298979 47 H 13.192867 11.160614 4.733318 11.398677 2.460550 48 H 10.472755 10.081107 6.341277 8.999455 4.961548 46 47 48 46 H 0.000000 47 H 4.962859 0.000000 48 H 2.486827 4.304413 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821135 0.0625688 0.0598405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5205640649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4617626527 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= 0.000001 -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. SCF Done: E(RB3LYP) = -1795.48334084 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 0.000000692 0.000000511 2 9 0.000000220 0.000000669 0.000000273 3 9 0.000000248 0.000000441 -0.000000205 4 8 -0.000000834 0.000000349 0.000000505 5 7 -0.000000615 -0.000000602 -0.000001047 6 7 -0.000000449 0.000000112 0.000000074 7 7 0.000000710 0.000000265 -0.000000363 8 7 0.000000051 -0.000000360 -0.000001359 9 7 -0.000000032 0.000000114 0.000000483 10 6 0.000000565 -0.000000159 -0.000000253 11 6 -0.000000515 -0.000000149 -0.000000080 12 6 -0.000000630 0.000000875 -0.000000359 13 6 -0.000000312 0.000000165 -0.000000210 14 6 -0.000000154 0.000000107 0.000000251 15 6 0.000000297 -0.000000381 0.000000229 16 6 0.000000054 0.000000582 -0.000000561 17 6 0.000000262 -0.000000027 0.000000136 18 6 -0.000000151 -0.000000181 0.000000797 19 6 -0.000000269 0.000000454 -0.000000174 20 6 0.000000125 0.000000140 -0.000000226 21 6 0.000000573 0.000001341 0.000000167 22 6 -0.000000294 0.000000048 0.000000053 23 6 -0.000000314 0.000000413 -0.000000046 24 6 0.000000063 -0.000000239 0.000000252 25 6 0.000000967 0.000000234 -0.000000495 26 6 -0.000000114 -0.000000351 0.000000119 27 6 0.000000046 -0.000000585 0.000000175 28 6 -0.000000081 -0.000000347 0.000000390 29 6 -0.000000035 -0.000000615 0.000000361 30 6 -0.000000178 0.000000107 0.000000486 31 6 0.000000655 -0.000003069 -0.000000199 32 1 -0.000000184 0.000000155 0.000000461 33 1 0.000000196 0.000000100 -0.000000484 34 1 -0.000000086 0.000000573 0.000000071 35 1 -0.000000147 -0.000000508 0.000000386 36 1 -0.000000177 -0.000000059 0.000000305 37 1 -0.000000314 -0.000000086 0.000000509 38 1 0.000000275 0.000000273 -0.000000643 39 1 0.000000339 0.000000007 -0.000000347 40 1 -0.000000134 0.000000683 -0.000000014 41 1 0.000000214 0.000000008 -0.000000284 42 1 0.000000129 0.000000575 -0.000000230 43 1 -0.000000152 0.000000155 0.000000304 44 1 0.000000325 0.000000049 -0.000000814 45 1 -0.000000209 -0.000000139 0.000000410 46 1 0.000000094 -0.000000565 0.000000193 47 1 -0.000000120 -0.000000436 0.000000356 48 1 0.000000183 -0.000000828 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003069 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002147 RMS 0.000000233 Search for a local minimum. Step number 22 out of a maximum of 200 All quantities printed in internal units (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= -4.41D-11 DEPred=-1.25D-10 R= 3.53D-01 Trust test= 3.53D-01 RLast= 9.71D-05 DXMaxT set to 2.01D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 -1 -1 1 0 ITU= 0 0 Eigenvalues --- 0.00174 0.00242 0.00340 0.00379 0.00520 Eigenvalues --- 0.00693 0.00951 0.01043 0.01291 0.01454 Eigenvalues --- 0.01736 0.01833 0.01857 0.01988 0.02019 Eigenvalues --- 0.02079 0.02084 0.02094 0.02129 0.02131 Eigenvalues --- 0.02152 0.02161 0.02166 0.02176 0.02194 Eigenvalues --- 0.02200 0.02227 0.02238 0.02251 0.02338 Eigenvalues --- 0.02424 0.02502 0.02774 0.04124 0.04619 Eigenvalues --- 0.04764 0.04859 0.05407 0.05468 0.05592 Eigenvalues --- 0.05666 0.05901 0.06308 0.06921 0.07203 Eigenvalues --- 0.07605 0.08216 0.08779 0.09310 0.12156 Eigenvalues --- 0.14903 0.15176 0.15926 0.15992 0.15997 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16010 Eigenvalues --- 0.16031 0.16090 0.16213 0.17248 0.17655 Eigenvalues --- 0.18186 0.19022 0.20760 0.21738 0.22048 Eigenvalues --- 0.22959 0.23252 0.23444 0.23744 0.23898 Eigenvalues --- 0.24079 0.24475 0.24865 0.24903 0.24974 Eigenvalues --- 0.25059 0.25106 0.25640 0.25749 0.25840 Eigenvalues --- 0.27224 0.28172 0.28865 0.29169 0.31404 Eigenvalues --- 0.32031 0.32417 0.33969 0.34340 0.34425 Eigenvalues --- 0.34527 0.34641 0.34847 0.35022 0.35391 Eigenvalues --- 0.35429 0.35439 0.35485 0.35536 0.35604 Eigenvalues --- 0.35655 0.35847 0.35878 0.35981 0.36057 Eigenvalues --- 0.38169 0.40620 0.41124 0.41809 0.41958 Eigenvalues --- 0.43093 0.44683 0.44780 0.44942 0.45226 Eigenvalues --- 0.46085 0.46597 0.46684 0.47060 0.47354 Eigenvalues --- 0.47681 0.48186 0.48312 0.50096 0.51209 Eigenvalues --- 0.52059 0.53159 0.53994 0.55976 0.57369 Eigenvalues --- 0.61228 0.64930 1.25401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-7.97355607D-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= 1.73926313D-03 Quartic linear search produced a step of -0.38040. 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 3.34290 0.00000 -0.00000 0.00000 0.00000 3.34290 R2 3.26590 -0.00000 -0.00000 -0.00000 -0.00000 3.26590 R3 2.57809 0.00000 0.00000 0.00000 0.00000 2.57809 R4 2.54237 -0.00000 -0.00000 -0.00000 -0.00000 2.54237 R5 2.66914 -0.00000 -0.00000 -0.00000 -0.00000 2.66913 R6 1.84638 0.00000 0.00000 0.00000 0.00000 1.84638 R7 2.57396 -0.00000 0.00000 -0.00000 0.00000 2.57396 R8 2.74474 -0.00000 -0.00000 -0.00000 -0.00000 2.74474 R9 2.55028 -0.00000 -0.00000 -0.00000 -0.00000 2.55028 R10 2.45002 -0.00000 0.00000 -0.00000 0.00000 2.45002 R11 2.61496 0.00000 0.00000 0.00000 0.00000 2.61497 R12 2.50992 -0.00000 -0.00000 -0.00000 -0.00000 2.50992 R13 2.50341 -0.00000 -0.00000 -0.00000 -0.00000 2.50341 R14 2.56839 0.00000 -0.00000 0.00000 -0.00000 2.56839 R15 2.19893 0.00000 0.00000 0.00000 0.00000 2.19893 R16 2.96158 0.00000 0.00000 0.00000 0.00000 2.96158 R17 2.93786 -0.00000 0.00000 -0.00000 0.00000 2.93786 R18 2.90617 -0.00000 -0.00000 -0.00000 -0.00000 2.90617 R19 2.90464 0.00000 -0.00000 0.00000 -0.00000 2.90464 R20 2.84906 0.00000 0.00000 0.00000 0.00000 2.84907 R21 2.06826 0.00000 0.00000 0.00000 0.00000 2.06826 R22 2.06248 0.00000 0.00000 0.00000 0.00000 2.06248 R23 2.05712 0.00000 -0.00000 0.00000 0.00000 2.05712 R24 2.63886 -0.00000 -0.00000 -0.00000 -0.00000 2.63886 R25 2.64414 -0.00000 0.00000 -0.00000 -0.00000 2.64414 R26 2.06036 -0.00000 -0.00000 -0.00000 -0.00000 2.06036 R27 2.06525 0.00000 0.00000 -0.00000 0.00000 2.06525 R28 2.06582 0.00000 0.00000 -0.00000 0.00000 2.06582 R29 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R30 2.63478 -0.00000 -0.00000 -0.00000 -0.00000 2.63478 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59816 -0.00000 -0.00000 -0.00000 -0.00000 2.59816 R33 2.78328 -0.00000 0.00000 -0.00000 -0.00000 2.78328 R34 2.62745 0.00000 -0.00000 0.00000 -0.00000 2.62745 R35 2.04577 0.00000 -0.00000 0.00000 0.00000 2.04577 R36 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R37 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R38 2.04252 0.00000 0.00000 0.00000 0.00000 2.04252 R39 2.04085 0.00000 0.00000 0.00000 0.00000 2.04085 R40 2.65642 -0.00000 -0.00000 -0.00000 -0.00000 2.65641 R41 2.65705 -0.00000 0.00000 -0.00000 -0.00000 2.65705 R42 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R43 2.62267 -0.00000 -0.00000 0.00000 0.00000 2.62267 R44 2.05044 0.00000 -0.00000 0.00000 0.00000 2.05044 R45 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R46 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R47 2.65641 -0.00000 -0.00000 -0.00000 -0.00000 2.65641 R48 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R49 2.65480 0.00000 0.00000 0.00000 0.00000 2.65480 R50 2.04988 0.00000 0.00000 -0.00000 0.00000 2.04988 R51 2.70705 0.00000 -0.00000 0.00000 0.00000 2.70705 A1 1.55242 0.00000 0.00000 0.00000 0.00000 1.55242 A2 1.87308 0.00000 0.00000 0.00000 0.00000 1.87308 A3 2.09311 -0.00000 -0.00000 -0.00000 -0.00000 2.09311 A4 1.90798 0.00000 -0.00000 0.00000 0.00000 1.90799 A5 2.27282 0.00000 0.00000 0.00000 0.00000 2.27282 A6 1.96369 -0.00000 -0.00000 -0.00000 -0.00000 1.96369 A7 1.78811 -0.00000 0.00000 -0.00000 -0.00000 1.78810 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87348 0.00000 -0.00000 0.00000 0.00000 1.87348 A10 1.89762 -0.00000 -0.00000 -0.00000 -0.00000 1.89762 A11 1.93457 -0.00000 -0.00000 -0.00000 -0.00000 1.93457 A12 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A13 1.90890 -0.00000 -0.00000 -0.00000 -0.00000 1.90890 A14 1.92697 0.00000 0.00000 -0.00000 -0.00000 1.92697 A15 1.94085 0.00000 -0.00000 0.00000 0.00000 1.94085 A16 1.95017 0.00000 0.00000 0.00000 0.00000 1.95017 A17 1.85281 -0.00000 0.00000 -0.00000 -0.00000 1.85281 A18 1.92624 -0.00000 -0.00000 0.00000 0.00000 1.92624 A19 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A20 1.88146 -0.00000 0.00000 -0.00000 -0.00000 1.88146 A21 1.93345 -0.00000 -0.00000 -0.00000 -0.00000 1.93345 A22 1.89914 0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.88207 0.00000 0.00000 -0.00000 0.00000 1.88207 A24 1.88997 -0.00000 -0.00000 -0.00000 -0.00000 1.88996 A25 1.94807 0.00000 0.00000 0.00000 0.00000 1.94807 A26 1.91063 -0.00000 0.00000 0.00000 0.00000 1.91063 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10964 -0.00000 -0.00000 -0.00000 -0.00000 2.10964 A29 2.03112 0.00000 0.00000 0.00000 0.00000 2.03112 A30 1.91557 0.00000 0.00000 0.00000 0.00000 1.91557 A31 1.92868 -0.00000 0.00000 -0.00000 0.00000 1.92868 A32 1.92156 -0.00000 0.00000 -0.00000 -0.00000 1.92156 A33 1.90188 -0.00000 -0.00000 0.00000 0.00000 1.90188 A34 1.89988 -0.00000 -0.00000 -0.00000 -0.00000 1.89988 A35 1.89581 -0.00000 -0.00000 -0.00000 -0.00000 1.89581 A36 1.98252 -0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.11568 0.00000 0.00000 0.00000 0.00000 2.11568 A38 2.18485 -0.00000 -0.00000 -0.00000 -0.00000 2.18485 A39 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.153990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726735 -1.696069 2.611552 2 9 0 -3.550290 -0.946005 1.778962 3 9 0 -7.014193 -0.940456 -1.395178 4 8 0 -0.806509 0.243639 -1.275545 5 7 0 -2.093888 2.005852 0.741651 6 7 0 1.552140 -1.086232 0.246665 7 7 0 -1.822046 2.737739 -0.374460 8 7 0 -3.647224 3.560728 0.687927 9 7 0 8.631055 0.996778 -1.681571 10 6 0 -1.513121 -0.230165 -0.148066 11 6 0 -0.883780 -1.608459 0.252385 12 6 0 -1.344790 0.791172 1.011875 13 6 0 -3.002320 -0.426042 -0.478204 14 6 0 -0.802563 -2.554621 -0.956232 15 6 0 0.477040 -1.439882 0.879116 16 6 0 -3.950583 -0.773469 0.486206 17 6 0 -3.475571 -0.263006 -1.784827 18 6 0 2.650405 -0.987589 1.082686 19 6 0 -5.298682 -0.951647 0.214366 20 6 0 -4.820521 -0.432753 -2.110809 21 6 0 -3.192086 2.505235 1.346515 22 6 0 2.390508 -1.278488 2.401075 23 6 0 -5.711949 -0.773839 -1.101222 24 6 0 3.943079 -0.577630 0.508043 25 6 0 -2.781322 3.656171 -0.355313 26 6 0 5.136631 -0.633816 1.248521 27 6 0 3.992028 -0.111539 -0.817607 28 6 0 6.341474 -0.229445 0.690863 29 6 0 5.193311 0.293899 -1.384183 30 6 0 6.379597 0.240180 -0.633534 31 6 0 7.621582 0.657537 -1.212641 32 1 0 -1.548854 -2.039084 1.007445 33 1 0 -0.285964 1.042076 1.096288 34 1 0 -1.698042 0.385162 1.958116 35 1 0 -0.129976 -2.137554 -1.706184 36 1 0 -1.790837 -2.691625 -1.402255 37 1 0 -0.422035 -3.530778 -0.644197 38 1 0 -0.983308 1.201834 -1.348076 39 1 0 -2.756958 -0.002105 -2.552054 40 1 0 -5.996919 -1.216293 0.998201 41 1 0 -5.182005 -0.304751 -3.124326 42 1 0 -3.608871 2.072033 2.244780 43 1 0 3.068835 -1.262393 3.241285 44 1 0 -2.849765 4.419781 -1.117350 45 1 0 5.130189 -1.007898 2.267021 46 1 0 3.072231 -0.071858 -1.389461 47 1 0 7.257756 -0.278376 1.269241 48 1 0 5.221972 0.654865 -2.406709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421396 0.000000 3 F 8.749102 4.698279 0.000000 4 O 4.606824 4.274763 6.320738 0.000000 5 N 5.015641 3.451171 6.120145 2.971837 0.000000 6 N 2.577961 5.329389 8.723472 3.106269 4.806195 7 N 5.922094 4.603697 6.444329 2.839684 1.362080 8 N 7.103926 4.637930 5.994703 4.788315 2.198495 9 N 9.389388 12.811513 15.767330 9.476270 11.041496 10 C 3.844648 2.894118 5.685208 1.412445 2.475613 11 C 2.857814 3.143177 6.382998 2.402251 3.842783 12 C 3.610616 2.910402 6.398013 2.412846 1.452452 13 C 5.006537 2.380217 4.147359 2.430188 2.868345 14 C 3.975543 4.197491 6.432927 2.816423 5.034703 15 C 1.768987 4.156083 7.844770 3.020647 4.301354 16 C 5.219730 1.364266 3.599055 3.744793 3.352192 17 C 6.248295 3.629416 3.623894 2.764045 3.666040 18 C 2.557319 6.239804 9.977299 4.362045 5.620081 19 C 6.527351 2.346246 2.352389 4.881410 4.392669 20 C 7.393829 4.123983 2.362644 4.155414 4.638734 21 C 5.882892 3.496624 5.830795 4.204876 1.349549 22 C 1.728241 5.982529 10.147621 5.104441 5.800895 23 C 7.489449 3.605256 1.345366 5.012883 4.920694 24 C 4.002565 7.609304 11.127250 5.139480 6.570686 25 C 7.053738 5.130932 6.334627 4.048714 2.097486 26 C 4.736394 8.708699 12.438879 6.516269 7.713960 27 C 4.993196 8.020291 11.052493 4.833406 6.629706 28 C 6.112719 9.977195 13.536283 7.428609 8.726652 29 C 6.314758 9.380480 12.269756 6.001014 7.781595 30 C 6.799595 10.287363 13.467279 7.214729 8.764056 31 C 8.228173 11.676119 14.723885 8.438482 10.001378 32 H 2.805195 2.407448 6.070380 3.312695 4.090136 33 H 3.289228 3.882568 7.443581 2.556181 2.079235 34 H 3.261601 2.287995 6.423652 3.357294 2.064732 35 H 4.423992 5.026389 6.994442 2.512614 5.197755 36 H 4.841482 4.032742 5.509092 3.098505 5.172471 37 H 3.909697 4.726387 7.122520 3.846121 5.947263 38 H 5.196223 4.580500 6.400250 0.977064 2.499358 39 H 6.455111 4.503113 4.510312 2.343954 3.914083 40 H 6.931133 2.582370 2.615185 5.851638 5.067710 41 H 8.351603 5.207297 2.598267 4.781599 5.460873 42 H 5.755917 3.054336 5.824139 4.856844 2.135170 43 H 2.463752 6.786111 11.102607 6.139070 6.601765 44 H 8.006228 6.137672 6.793511 4.651890 3.139154 45 H 4.470200 8.694409 12.684725 7.025703 7.974755 46 H 4.914012 7.393295 10.123756 3.893217 5.962155 47 H 6.816590 10.840637 14.533617 8.472356 9.641021 48 H 7.135614 9.850645 12.381114 6.147457 8.078313 6 7 8 9 10 6 N 0.000000 7 N 5.137479 0.000000 8 N 6.987299 2.266551 0.000000 9 N 7.626799 10.677397 12.764971 0.000000 10 C 3.206944 2.992515 4.429916 10.332538 0.000000 11 C 2.491277 4.490291 5.877654 10.052837 1.567203 12 C 3.535873 2.436970 3.616156 10.335105 1.554647 13 C 4.658798 3.378361 4.203581 11.781678 1.537879 14 C 3.024526 5.420967 6.942107 10.106023 2.561468 15 C 1.296496 4.930494 6.484768 8.887203 2.545439 16 C 5.516807 4.195235 4.349480 12.889168 2.576567 17 C 5.484755 3.705098 4.556853 12.172432 2.555636 18 C 1.383780 6.000347 7.778378 6.880916 4.407198 19 C 6.852220 5.103459 4.828365 14.192551 3.870706 20 C 6.826092 4.696572 5.015719 13.534131 3.851272 21 C 6.051114 2.211972 1.324747 12.297618 3.540495 22 C 2.319764 6.448200 7.925093 7.796747 4.778642 23 C 7.394686 5.290626 5.123731 14.463529 4.339844 24 C 2.458370 6.708737 8.647026 5.408354 5.506481 25 C 6.452260 1.328192 1.359134 11.792950 4.093274 26 C 3.749263 7.900927 9.750107 4.843064 6.806805 27 C 2.834741 6.489855 8.608737 4.847203 5.546984 28 C 4.885603 8.751123 10.683609 3.517705 7.899270 29 C 4.221677 7.497141 9.649916 3.521443 6.839508 30 C 5.083154 8.577405 10.644691 2.596129 7.921610 31 C 6.481391 9.706281 11.790957 1.163622 9.239271 32 H 3.332098 4.980195 5.988585 10.958002 2.146781 33 H 2.937717 2.719912 4.220004 9.339795 2.161696 34 H 3.956988 3.315254 3.936612 10.968667 2.202005 35 H 2.783598 5.329642 7.111485 9.304854 2.824705 36 H 4.058537 5.525879 6.848865 11.058850 2.776491 37 H 3.266008 6.428616 7.903535 10.175134 3.511504 38 H 3.769210 2.002602 4.099529 9.622330 1.941996 39 H 5.251333 3.622531 4.897329 11.464831 2.716303 40 H 7.587490 5.911694 5.332660 15.035174 4.731893 41 H 7.571196 5.301683 5.641875 13.949055 4.724870 42 H 6.372059 3.239803 2.154408 12.899154 3.926575 43 H 3.361420 7.279793 8.653761 7.763804 5.792022 44 H 7.180076 2.106504 2.152426 11.993520 4.934383 45 H 4.109793 8.327111 10.020422 5.645013 7.111335 46 H 2.452863 5.733935 7.915952 5.668142 4.753060 47 H 5.852550 9.707807 11.575632 3.495606 8.884783 48 H 4.851750 7.621456 9.832774 3.502082 7.158647 11 12 13 14 15 11 C 0.000000 12 C 2.558824 0.000000 13 C 2.533789 2.539558 0.000000 14 C 1.537067 3.919411 3.098111 0.000000 15 C 1.507661 2.883451 3.869902 2.499706 0.000000 16 C 3.187030 3.084572 1.396422 3.893990 4.494701 17 C 3.560598 3.670566 1.399217 3.617049 4.909660 18 C 3.683116 4.373853 5.891097 4.305318 2.229243 19 C 4.463654 4.393939 2.455441 4.914764 5.834315 20 C 4.739716 4.830099 2.443624 4.688215 6.165883 21 C 4.842300 2.542144 3.458033 6.051000 5.407855 22 C 3.930230 4.490637 6.172480 4.805801 2.450258 23 C 5.083312 5.097697 2.802000 5.224393 6.532147 24 C 4.942320 5.485346 7.016711 5.345438 3.590904 25 C 5.629057 3.484400 4.090037 6.546031 6.173369 26 C 6.179609 6.640438 8.322697 6.620004 4.743205 27 C 5.211444 5.713450 7.009637 5.382933 4.122924 28 C 7.368733 7.760371 9.418698 7.691335 5.991008 29 C 6.574827 6.981056 8.276925 6.651896 5.511055 30 C 7.547116 7.916888 9.406825 7.713525 6.320672 31 C 8.923128 9.239164 10.704244 9.019419 7.734280 32 H 1.094476 2.837607 2.630898 2.163043 2.116544 33 H 2.845152 1.091417 3.465976 4.173241 2.605658 34 H 2.747192 1.088579 2.880078 4.235284 3.037435 35 H 2.164291 4.176249 3.561962 1.090297 2.745723 36 H 2.175738 4.261086 2.730280 1.092883 3.451779 37 H 2.170802 4.719460 4.040398 1.093183 2.738735 38 H 3.235603 2.422536 2.735519 3.781159 3.751221 39 H 3.735512 3.914728 2.130910 3.589101 4.929389 40 H 5.182106 5.066794 3.431018 5.708963 6.478913 41 H 5.619304 5.747471 3.430408 5.379782 7.024305 42 H 4.994174 2.878667 3.744719 6.287111 5.558170 43 H 4.967539 5.354203 7.168892 5.854633 3.511232 44 H 6.486983 4.468261 4.890172 7.270439 7.027742 45 H 6.370812 6.836475 8.603053 6.926706 4.874903 46 H 4.550474 5.101108 6.152723 4.622318 3.708496 47 H 8.311902 8.672599 10.408868 8.666185 6.890530 48 H 7.033749 7.404570 8.516248 6.978518 6.139950 16 17 18 19 20 16 C 0.000000 17 C 2.375668 0.000000 18 C 6.631341 6.802590 0.000000 19 C 1.386728 2.791905 7.996453 0.000000 20 C 2.759958 1.394263 8.143770 2.429882 0.000000 21 C 3.473521 4.189131 6.812057 4.203516 4.820442 22 C 6.643132 7.277627 1.374888 8.000760 8.548176 23 C 2.371147 2.393670 8.645468 1.390387 1.389335 24 C 7.896121 7.771268 1.472850 9.253987 9.147680 25 C 4.658007 4.229117 7.289445 5.281442 4.894834 26 C 9.120202 9.138311 2.516739 10.491247 10.510491 27 C 8.076085 7.531500 2.485665 9.385523 8.912720 28 C 10.308457 10.124452 3.788443 11.672269 11.510032 29 C 9.394064 8.695986 3.767496 10.685910 10.066422 30 C 10.440015 9.934939 4.284822 11.769519 11.317147 31 C 11.783414 11.149959 5.717304 13.098055 12.522035 32 H 2.764376 3.829292 4.329559 3.984056 4.796626 33 H 4.134953 4.491954 3.569593 5.466266 5.746547 34 H 2.929656 4.193966 4.643255 4.218096 5.193748 35 H 4.611328 3.835769 4.102528 5.640072 5.007123 36 H 3.451103 2.980416 5.366871 4.236267 3.844936 37 H 4.618573 4.615566 4.346243 5.583076 5.576324 38 H 4.008882 2.923676 4.889381 5.069631 4.240028 39 H 3.354216 1.083103 6.589545 3.874928 2.153705 40 H 2.155393 3.874428 8.650760 1.082575 3.415229 41 H 3.843441 2.169774 8.916943 3.402786 1.083638 42 H 3.362474 4.659174 7.063306 4.015058 5.168482 43 H 7.556569 8.312029 2.215886 8.903603 9.569491 44 H 5.545542 4.771336 8.020704 6.051686 5.330847 45 H 9.256710 9.541039 2.748161 10.629106 10.886359 46 H 7.302759 6.562512 2.669833 8.568458 7.933859 47 H 11.246561 11.159385 4.665348 12.618645 12.543259 48 H 9.723418 8.767923 4.635353 10.960615 10.105550 21 22 23 24 25 21 C 0.000000 22 C 6.825980 0.000000 23 C 4.805565 8.841412 0.000000 24 C 7.817779 2.546615 9.790189 0.000000 25 C 2.095137 7.661354 5.363762 7.992998 0.000000 26 C 8.901167 3.047159 11.101018 1.405714 9.147145 27 C 7.946220 3.779755 9.730686 1.406053 7.764510 28 C 9.939674 4.431190 12.198071 2.430423 9.970852 29 C 9.091842 4.965509 10.961060 2.429642 8.715401 30 C 10.033353 5.237178 12.143001 2.812229 9.781045 31 C 11.264931 6.646147 13.410604 4.244735 10.860350 32 H 4.844173 4.247268 4.835151 5.704961 5.984314 33 H 3.263279 3.775048 6.129267 4.566649 3.894541 34 H 2.664757 4.436236 5.178251 5.903552 4.150295 35 H 6.344366 4.894938 5.777900 4.891415 6.513197 36 H 6.043723 5.826313 4.375345 6.402812 6.509352 37 H 6.933222 4.717721 5.982707 5.394716 7.569803 38 H 3.719996 5.620566 5.130718 5.557064 3.200344 39 H 4.655634 7.256656 3.381192 7.388228 4.267230 40 H 4.673134 8.504167 2.164381 9.972547 5.992743 41 H 5.643068 9.424499 2.143324 9.825259 5.396259 42 H 1.080858 6.873352 4.870077 8.189561 3.155125 43 H 7.548795 1.079972 9.808069 2.950223 8.447018 44 H 3.138997 8.503531 5.930097 8.588291 1.080965 45 H 9.080181 2.756273 11.355694 2.165263 9.551030 46 H 7.305384 4.035946 8.816897 2.148185 7.016533 47 H 10.814511 5.096212 13.193856 3.414098 10.904262 48 H 9.397176 5.905068 11.103879 3.413267 8.790266 26 27 28 29 30 26 C 0.000000 27 C 2.419044 0.000000 28 C 1.387856 2.794509 0.000000 29 C 2.791952 1.388693 2.428576 0.000000 30 C 2.418877 2.420346 1.405713 1.404860 0.000000 31 C 3.728255 3.731111 2.459418 2.461332 1.432507 32 H 6.835833 6.143909 8.101376 7.524592 8.411195 33 H 5.677705 4.826493 6.760478 6.060937 6.932894 34 H 6.946554 6.350453 8.161954 7.659637 8.484452 35 H 6.223236 4.678165 7.160055 5.861146 7.012755 36 H 7.697468 6.359260 8.750883 7.595526 8.714494 37 H 6.547789 5.586163 7.643706 6.834314 7.777046 38 H 6.896781 5.173037 7.736812 6.243098 7.459740 39 H 8.783632 6.969153 9.661763 8.041040 9.338954 40 H 11.151586 10.212575 12.381610 11.540263 12.568294 41 H 11.211794 9.461562 12.138859 10.537251 11.839410 42 H 9.208581 8.480558 10.330577 9.685532 10.555087 43 H 2.939728 4.318721 4.275722 5.322630 5.313482 44 H 9.742624 8.211750 10.457715 9.043516 10.143189 45 H 1.085044 3.407902 2.134824 3.876847 3.395871 46 H 3.396541 1.083798 3.878212 2.152391 3.406973 47 H 2.150799 3.879143 1.084661 3.410292 2.158846 48 H 3.876685 2.150671 3.410314 1.084748 2.157825 31 32 33 34 35 31 C 0.000000 32 H 9.813126 0.000000 33 H 8.246714 3.331116 0.000000 34 H 9.848009 2.608256 1.779958 0.000000 35 H 8.254863 3.063772 4.241254 4.716994 0.000000 36 H 9.992321 2.508191 4.737920 4.557118 1.777028 37 H 9.086522 2.494553 4.894773 4.871839 1.776003 38 H 8.623151 4.046217 2.546905 3.479757 3.465246 39 H 10.485383 4.275376 4.528414 4.648970 3.489509 40 H 13.923455 4.523533 6.142056 4.686836 6.525599 41 H 12.981231 5.768816 6.602935 6.200419 5.558173 42 H 11.835439 4.761927 3.663544 2.564951 6.740434 43 H 6.652149 5.188096 4.600681 5.204237 5.956153 44 H 11.127114 6.922721 4.783530 5.202222 7.123386 45 H 4.592250 6.874553 5.908275 6.975728 6.688184 46 H 4.610843 5.565030 4.324034 5.845566 3.823813 47 H 2.677320 8.984710 7.660367 9.006729 8.178526 48 H 2.680286 8.047229 6.538981 8.186027 6.077145 36 37 38 39 40 36 H 0.000000 37 H 1.775514 0.000000 38 H 3.976689 4.817477 0.000000 39 H 3.080413 4.641478 2.458631 0.000000 40 H 5.062599 6.255689 6.040583 4.957409 0.000000 41 H 4.490291 6.262236 4.801449 2.509968 4.300026 42 H 6.268855 7.063540 4.534252 5.295037 4.250861 43 H 6.871796 5.694622 6.599584 8.312098 9.339242 44 H 7.195457 8.326412 3.727209 4.649739 6.793045 45 H 8.012435 6.757759 7.438191 9.297429 11.201154 46 H 5.523837 4.972870 4.251047 5.944404 9.447758 47 H 9.738465 8.556784 8.772486 10.722553 13.290581 48 H 7.835012 7.244368 6.318653 8.007251 11.872580 41 42 43 44 45 41 H 0.000000 42 H 6.078746 0.000000 43 H 10.464915 7.530151 0.000000 44 H 5.638129 4.170381 9.290567 0.000000 45 H 11.657717 9.265939 2.294153 10.227088 0.000000 46 H 8.437796 7.901967 4.781338 7.437668 4.298979 47 H 13.192869 11.160631 4.733319 11.398706 2.460551 48 H 10.472754 10.081096 6.341271 8.999443 4.961548 46 47 48 46 H 0.000000 47 H 4.962859 0.000000 48 H 2.486827 4.304413 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821137 0.0625688 0.0598405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5209254918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4621240643 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.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. SCF Done: E(RB3LYP) = -1795.48334084 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000304 0.000000327 0.000000471 2 9 -0.000000162 0.000000583 -0.000000077 3 9 -0.000000065 0.000000463 -0.000000160 4 8 0.000000117 -0.000000272 0.000000017 5 7 0.000000266 0.000000319 -0.000000305 6 7 -0.000000217 0.000000275 0.000000374 7 7 0.000000167 0.000000054 -0.000000444 8 7 0.000000433 0.000000384 -0.000000707 9 7 0.000000173 -0.000000915 0.000000235 10 6 0.000000170 0.000000015 -0.000000078 11 6 -0.000000249 0.000000103 0.000000195 12 6 -0.000000082 0.000000296 -0.000000083 13 6 -0.000000238 0.000000111 -0.000000486 14 6 -0.000000211 -0.000000042 0.000000273 15 6 -0.000000083 0.000000062 -0.000000073 16 6 -0.000000118 0.000000532 0.000000042 17 6 0.000000275 0.000000000 0.000000174 18 6 -0.000000045 -0.000000436 0.000000197 19 6 0.000000013 0.000000521 0.000000024 20 6 -0.000000038 0.000000143 -0.000000165 21 6 0.000000021 0.000000453 -0.000000628 22 6 -0.000000307 0.000000243 0.000000269 23 6 0.000000026 0.000000292 -0.000000426 24 6 -0.000000098 -0.000000315 0.000000128 25 6 0.000000377 0.000000334 -0.000000839 26 6 -0.000000161 -0.000000229 0.000000354 27 6 0.000000109 -0.000000543 0.000000197 28 6 0.000000013 -0.000000484 0.000000351 29 6 0.000000057 -0.000000710 0.000000269 30 6 -0.000000087 -0.000000539 0.000000120 31 6 0.000000205 -0.000001203 0.000000283 32 1 -0.000000207 0.000000273 0.000000267 33 1 0.000000108 0.000000189 -0.000000235 34 1 -0.000000020 0.000000490 -0.000000079 35 1 -0.000000064 -0.000000283 0.000000312 36 1 -0.000000151 0.000000014 0.000000325 37 1 -0.000000324 -0.000000036 0.000000537 38 1 0.000000192 -0.000000032 -0.000000324 39 1 0.000000093 -0.000000148 -0.000000186 40 1 -0.000000214 0.000000695 -0.000000094 41 1 0.000000172 0.000000003 -0.000000226 42 1 0.000000166 0.000000686 -0.000000510 43 1 -0.000000222 0.000000205 0.000000328 44 1 0.000000456 0.000000118 -0.000000811 45 1 -0.000000190 -0.000000122 0.000000431 46 1 0.000000101 -0.000000511 0.000000181 47 1 -0.000000046 -0.000000484 0.000000395 48 1 0.000000191 -0.000000878 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001203 RMS 0.000000339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000053 Search for a local minimum. Step number 23 out of a maximum of 200 All quantities printed in internal units (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 23 DE= -7.05D-11 DEPred=-6.15D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 6.77D-05 DXMaxT set to 2.01D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 -1 -1 1 ITU= 0 0 0 Eigenvalues --- 0.00185 0.00244 0.00342 0.00385 0.00536 Eigenvalues --- 0.00697 0.00961 0.01084 0.01291 0.01461 Eigenvalues --- 0.01738 0.01838 0.01858 0.01989 0.02018 Eigenvalues --- 0.02082 0.02086 0.02099 0.02129 0.02131 Eigenvalues --- 0.02152 0.02161 0.02166 0.02175 0.02196 Eigenvalues --- 0.02200 0.02227 0.02238 0.02253 0.02365 Eigenvalues --- 0.02437 0.02608 0.02857 0.04239 0.04648 Eigenvalues --- 0.04777 0.04895 0.05438 0.05580 0.05601 Eigenvalues --- 0.05681 0.05900 0.06477 0.06938 0.07252 Eigenvalues --- 0.07586 0.08216 0.08858 0.09342 0.12293 Eigenvalues --- 0.14777 0.15238 0.15929 0.15991 0.15997 Eigenvalues --- 0.15998 0.16000 0.16002 0.16007 0.16008 Eigenvalues --- 0.16023 0.16065 0.16174 0.17117 0.17689 Eigenvalues --- 0.18194 0.19031 0.20996 0.21916 0.22050 Eigenvalues --- 0.22959 0.23319 0.23422 0.23758 0.23904 Eigenvalues --- 0.24120 0.24508 0.24820 0.24898 0.24980 Eigenvalues --- 0.25063 0.25177 0.25474 0.25756 0.25866 Eigenvalues --- 0.27309 0.27992 0.28854 0.29365 0.31602 Eigenvalues --- 0.32025 0.32631 0.33941 0.34360 0.34420 Eigenvalues --- 0.34535 0.34651 0.34841 0.35030 0.35388 Eigenvalues --- 0.35426 0.35448 0.35483 0.35533 0.35608 Eigenvalues --- 0.35678 0.35844 0.35880 0.35979 0.36067 Eigenvalues --- 0.38039 0.40617 0.41125 0.41931 0.42495 Eigenvalues --- 0.43390 0.44353 0.44688 0.44781 0.45290 Eigenvalues --- 0.46086 0.46595 0.46655 0.47104 0.47360 Eigenvalues --- 0.47680 0.48170 0.48498 0.50156 0.51424 Eigenvalues --- 0.52093 0.53027 0.54011 0.55990 0.57382 Eigenvalues --- 0.61311 0.64830 1.25395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.25118698D-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= 1.85265477D-03 Quartic linear search produced a step of -0.02365. Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34290 0.00000 -0.00000 0.00000 0.00000 3.34290 R2 3.26590 0.00000 0.00000 -0.00000 -0.00000 3.26590 R3 2.57809 -0.00000 -0.00000 -0.00000 -0.00000 2.57809 R4 2.54237 0.00000 0.00000 0.00000 0.00000 2.54237 R5 2.66913 -0.00000 0.00000 -0.00000 -0.00000 2.66913 R6 1.84638 0.00000 -0.00000 0.00000 0.00000 1.84638 R7 2.57396 0.00000 -0.00000 -0.00000 -0.00000 2.57396 R8 2.74474 0.00000 0.00000 -0.00000 0.00000 2.74474 R9 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R10 2.45002 -0.00000 -0.00000 -0.00000 -0.00000 2.45002 R11 2.61497 -0.00000 -0.00000 0.00000 0.00000 2.61497 R12 2.50992 0.00000 0.00000 0.00000 0.00000 2.50992 R13 2.50341 -0.00000 0.00000 0.00000 0.00000 2.50341 R14 2.56839 -0.00000 0.00000 -0.00000 -0.00000 2.56839 R15 2.19893 0.00000 -0.00000 0.00000 0.00000 2.19893 R16 2.96158 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2.62745 R35 2.04577 0.00000 -0.00000 0.00000 0.00000 2.04577 R36 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R37 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R38 2.04252 -0.00000 -0.00000 -0.00000 -0.00000 2.04252 R39 2.04085 0.00000 -0.00000 -0.00000 -0.00000 2.04085 R40 2.65641 0.00000 0.00000 0.00000 0.00000 2.65642 R41 2.65705 -0.00000 0.00000 -0.00000 -0.00000 2.65705 R42 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R43 2.62267 0.00000 -0.00000 -0.00000 -0.00000 2.62267 R44 2.05044 0.00000 -0.00000 0.00000 0.00000 2.05044 R45 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R46 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R47 2.65641 0.00000 0.00000 0.00000 0.00000 2.65641 R48 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R49 2.65480 -0.00000 -0.00000 -0.00000 -0.00000 2.65480 R50 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R51 2.70705 0.00000 -0.00000 0.00000 0.00000 2.70705 A1 1.55242 -0.00000 -0.00000 -0.00000 -0.00000 1.55242 A2 1.87308 0.00000 -0.00000 0.00000 0.00000 1.87308 A3 2.09311 0.00000 0.00000 -0.00000 0.00000 2.09311 A4 1.90799 -0.00000 -0.00000 0.00000 0.00000 1.90799 A5 2.27282 -0.00000 -0.00000 0.00000 -0.00000 2.27282 A6 1.96369 0.00000 0.00000 0.00000 0.00000 1.96369 A7 1.78810 0.00000 0.00000 0.00000 0.00000 1.78811 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87348 -0.00000 -0.00000 -0.00000 -0.00000 1.87348 A10 1.89762 0.00000 0.00000 -0.00000 -0.00000 1.89762 A11 1.93457 -0.00000 0.00000 -0.00000 -0.00000 1.93457 A12 1.92159 -0.00000 -0.00000 -0.00000 -0.00000 1.92159 A13 1.90890 -0.00000 0.00000 -0.00000 -0.00000 1.90890 A14 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A15 1.94085 -0.00000 -0.00000 -0.00000 -0.00000 1.94085 A16 1.95017 -0.00000 -0.00000 -0.00000 -0.00000 1.95017 A17 1.85281 0.00000 0.00000 -0.00000 -0.00000 1.85281 A18 1.92624 0.00000 -0.00000 0.00000 0.00000 1.92624 A19 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A20 1.88146 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 -3.14086 D119 3.13375 0.00000 0.00000 0.00000 0.00000 3.13376 D120 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D121 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00302 D122 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D123 -3.14013 -0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D124 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.161117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726733 -1.696072 2.611547 2 9 0 -3.550292 -0.946003 1.778960 3 9 0 -7.014193 -0.940455 -1.395183 4 8 0 -0.806510 0.243646 -1.275544 5 7 0 -2.093891 2.005851 0.741661 6 7 0 1.552141 -1.086228 0.246663 7 7 0 -1.822054 2.737742 -0.374448 8 7 0 -3.647228 3.560726 0.687949 9 7 0 8.631058 0.996768 -1.681575 10 6 0 -1.513122 -0.230163 -0.148066 11 6 0 -0.883779 -1.608456 0.252379 12 6 0 -1.344790 0.791171 1.011878 13 6 0 -3.002321 -0.426040 -0.478206 14 6 0 -0.802560 -2.554613 -0.956242 15 6 0 0.477041 -1.439880 0.879111 16 6 0 -3.950584 -0.773467 0.486204 17 6 0 -3.475571 -0.263004 -1.784828 18 6 0 2.650406 -0.987590 1.082684 19 6 0 -5.298683 -0.951646 0.214362 20 6 0 -4.820520 -0.432752 -2.110813 21 6 0 -3.192087 2.505230 1.346531 22 6 0 2.390507 -1.278490 2.401072 23 6 0 -5.711949 -0.773839 -1.101226 24 6 0 3.943080 -0.577631 0.508042 25 6 0 -2.781330 3.656174 -0.355294 26 6 0 5.136626 -0.633781 1.248533 27 6 0 3.992037 -0.111577 -0.817621 28 6 0 6.341470 -0.229413 0.690875 29 6 0 5.193321 0.293857 -1.384197 30 6 0 6.379600 0.240172 -0.633536 31 6 0 7.621586 0.657526 -1.212644 32 1 0 -1.548853 -2.039086 1.007437 33 1 0 -0.285964 1.042077 1.096288 34 1 0 -1.698039 0.385157 1.958120 35 1 0 -0.129966 -2.137547 -1.706189 36 1 0 -1.790833 -2.691608 -1.402272 37 1 0 -0.422041 -3.530774 -0.644211 38 1 0 -0.983312 1.201840 -1.348074 39 1 0 -2.756958 -0.002104 -2.552056 40 1 0 -5.996920 -1.216292 0.998197 41 1 0 -5.182003 -0.304751 -3.124330 42 1 0 -3.608867 2.072025 2.244796 43 1 0 3.068834 -1.262402 3.241282 44 1 0 -2.849777 4.419787 -1.117327 45 1 0 5.130178 -1.007829 2.267045 46 1 0 3.072245 -0.071923 -1.389484 47 1 0 7.257747 -0.278316 1.269263 48 1 0 5.221987 0.654793 -2.406734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421397 0.000000 3 F 8.749101 4.698279 0.000000 4 O 4.606823 4.274763 6.320738 0.000000 5 N 5.015638 3.451164 6.120147 2.971839 0.000000 6 N 2.577961 5.329392 8.723473 3.106270 4.806196 7 N 5.922093 4.603689 6.444327 2.839686 1.362080 8 N 7.103921 4.637921 5.994708 4.788319 2.198495 9 N 9.389390 12.811517 15.767332 9.476273 11.041506 10 C 3.844646 2.894118 5.685208 1.412445 2.475614 11 C 2.857814 3.143181 6.382998 2.402250 3.842783 12 C 3.610613 2.910400 6.398015 2.412846 1.452452 13 C 5.006536 2.380217 4.147359 2.430188 2.868347 14 C 3.975544 4.197498 6.432927 2.816421 5.034704 15 C 1.768987 4.156086 7.844770 3.020646 4.301354 16 C 5.219730 1.364266 3.599055 3.744793 3.352190 17 C 6.248292 3.629416 3.623895 2.764046 3.666046 18 C 2.557320 6.239806 9.977300 4.362046 5.620083 19 C 6.527350 2.346246 2.352389 4.881410 4.392667 20 C 7.393827 4.123983 2.362644 4.155414 4.638739 21 C 5.882886 3.496615 5.830801 4.204880 1.349549 22 C 1.728241 5.982530 10.147620 5.104441 5.800893 23 C 7.489447 3.605256 1.345366 5.012883 4.920696 24 C 4.002565 7.609307 11.127252 5.139483 6.570690 25 C 7.053735 5.130923 6.334627 4.048718 2.097486 26 C 4.736394 8.708696 12.438878 6.516265 7.713945 27 C 4.993197 8.020301 11.052498 4.833418 6.629734 28 C 6.112719 9.977193 13.536282 7.428607 8.726642 29 C 6.314760 9.380490 12.269761 6.001025 7.781623 30 C 6.799596 10.287367 13.467282 7.214733 8.764065 31 C 8.228174 11.676123 14.723888 8.438487 10.001389 32 H 2.805195 2.407454 6.070379 3.312694 4.090136 33 H 3.289228 3.882569 7.443583 2.556178 2.079235 34 H 3.261594 2.287997 6.423658 3.357295 2.064732 35 H 4.423989 5.026398 6.994450 2.512618 5.197760 36 H 4.841485 4.032750 5.509091 3.098495 5.172467 37 H 3.909702 4.726389 7.122512 3.846121 5.947263 38 H 5.196225 4.580498 6.400248 0.977065 2.499362 39 H 6.455108 4.503113 4.510312 2.343954 3.914091 40 H 6.931133 2.582371 2.615185 5.851638 5.067707 41 H 8.351600 5.207297 2.598267 4.781598 5.460879 42 H 5.755909 3.054330 5.824150 4.856847 2.135169 43 H 2.463752 6.786112 11.102607 6.139071 6.601765 44 H 8.006226 6.137663 6.793509 4.651895 3.139155 45 H 4.470200 8.694401 12.684723 7.025696 7.974724 46 H 4.914014 7.393311 10.123764 3.893238 5.962204 47 H 6.816590 10.840632 14.533615 8.472351 9.641001 48 H 7.135616 9.850658 12.381121 6.147472 8.078355 6 7 8 9 10 6 N 0.000000 7 N 5.137481 0.000000 8 N 6.987299 2.266551 0.000000 9 N 7.626798 10.677412 12.764985 0.000000 10 C 3.206944 2.992515 4.429917 10.332541 0.000000 11 C 2.491277 4.490291 5.877654 10.052836 1.567202 12 C 3.535872 2.436970 3.616156 10.335111 1.554648 13 C 4.658799 3.378360 4.203585 11.781681 1.537880 14 C 3.024525 5.420966 6.942109 10.106017 2.561468 15 C 1.296496 4.930495 6.484767 8.887203 2.545439 16 C 5.516809 4.195230 4.349478 12.889171 2.576568 17 C 5.484754 3.705100 4.556864 12.172434 2.555635 18 C 1.383780 6.000352 7.778379 6.880916 4.407199 19 C 6.852222 5.103453 4.828364 14.192554 3.870706 20 C 6.826092 4.696573 5.015731 13.534133 3.851272 21 C 6.051113 2.211972 1.324747 12.297628 3.540497 22 C 2.319763 6.448202 7.925090 7.796749 4.778641 23 C 7.394687 5.290623 5.123737 14.463531 4.339844 24 C 2.458370 6.708745 8.647031 5.408354 5.506483 25 C 6.452262 1.328192 1.359134 11.792967 4.093275 26 C 3.749265 7.900915 9.750089 4.843065 6.806802 27 C 2.834737 6.489890 8.608770 4.847202 5.546994 28 C 4.885604 8.751116 10.683597 3.517705 7.899268 29 C 4.221674 7.497176 9.649950 3.521442 6.839517 30 C 5.083154 8.577419 10.644703 2.596129 7.921614 31 C 6.481390 9.706297 11.790971 1.163622 9.239275 32 H 3.332098 4.980194 5.988585 10.958002 2.146781 33 H 2.937715 2.719912 4.220004 9.339800 2.161696 34 H 3.956984 3.315254 3.936612 10.968669 2.202006 35 H 2.783592 5.329647 7.111494 9.304842 2.824709 36 H 4.058535 5.525871 6.848863 11.058840 2.776485 37 H 3.266015 6.428616 7.903535 10.175135 3.511503 38 H 3.769212 2.002606 4.099534 9.622339 1.941996 39 H 5.251331 3.622537 4.897343 11.464833 2.716303 40 H 7.587492 5.911688 5.332655 15.035178 4.731894 41 H 7.571194 5.301686 5.641890 13.949056 4.724870 42 H 6.372056 3.239803 2.154408 12.899161 3.926577 43 H 3.361420 7.279797 8.653760 7.763808 5.792022 44 H 7.180080 2.106504 2.152426 11.993540 4.934384 45 H 4.109799 8.327083 10.020384 5.645013 7.111327 46 H 2.452857 5.733993 7.916008 5.668142 4.753077 47 H 5.852553 9.707789 11.575606 3.495607 8.884778 48 H 4.851746 7.621508 9.832827 3.502081 7.158661 11 12 13 14 15 11 C 0.000000 12 C 2.558824 0.000000 13 C 2.533789 2.539559 0.000000 14 C 1.537067 3.919411 3.098111 0.000000 15 C 1.507661 2.883450 3.869902 2.499706 0.000000 16 C 3.187033 3.084573 1.396422 3.893994 4.494702 17 C 3.560595 3.670569 1.399217 3.617044 4.909658 18 C 3.683116 4.373853 5.891098 4.305317 2.229243 19 C 4.463656 4.393940 2.455441 4.914767 5.834316 20 C 4.739714 4.830102 2.443624 4.688211 6.165882 21 C 4.842300 2.542144 3.458037 6.051001 5.407853 22 C 3.930230 4.490635 6.172480 4.805801 2.450258 23 C 5.083312 5.097700 2.802000 5.224392 6.532147 24 C 4.942321 5.485348 7.016713 5.345436 3.590905 25 C 5.629058 3.484400 4.090038 6.546032 6.173370 26 C 6.179611 6.640426 8.322695 6.620013 4.743206 27 C 5.211442 5.713470 7.009646 5.382918 4.122922 28 C 7.368735 7.760362 9.418696 7.691340 5.991009 29 C 6.574825 6.981074 8.276933 6.651881 5.511053 30 C 7.547116 7.916893 9.406828 7.713520 6.320672 31 C 8.923127 9.239170 10.704248 9.019413 7.734279 32 H 1.094476 2.837607 2.630898 2.163044 2.116545 33 H 2.845152 1.091417 3.465977 4.173240 2.605658 34 H 2.747192 1.088579 2.880083 4.235285 3.037432 35 H 2.164292 4.176251 3.561969 1.090297 2.745718 36 H 2.175738 4.261083 2.730276 1.092883 3.451779 37 H 2.170802 4.719460 4.040394 1.093183 2.738739 38 H 3.235603 2.422538 2.735518 3.781157 3.751223 39 H 3.735508 3.914732 2.130910 3.589094 4.929386 40 H 5.182109 5.066795 3.431018 5.708968 6.478915 41 H 5.619301 5.747474 3.430408 5.379777 7.024303 42 H 4.994174 2.878666 3.744725 6.287113 5.558167 43 H 4.967539 5.354202 7.168892 5.854632 3.511231 44 H 6.486984 4.468261 4.890172 7.270440 7.027744 45 H 6.370817 6.836451 8.603048 6.926725 4.874907 46 H 4.550470 5.101144 6.152737 4.622290 3.708492 47 H 8.311905 8.672583 10.408865 8.666196 6.890532 48 H 7.033744 7.404598 8.516259 6.978495 6.139947 16 17 18 19 20 16 C 0.000000 17 C 2.375668 0.000000 18 C 6.631343 6.802590 0.000000 19 C 1.386728 2.791904 7.996455 0.000000 20 C 2.759958 1.394263 8.143771 2.429882 0.000000 21 C 3.473519 4.189140 6.812057 4.203517 4.820453 22 C 6.643132 7.277626 1.374888 8.000760 8.548174 23 C 2.371147 2.393670 8.645469 1.390387 1.389335 24 C 7.896124 7.771269 1.472850 9.253989 9.147682 25 C 4.658003 4.229124 7.289449 5.281437 4.894840 26 C 9.120200 9.138309 2.516740 10.491245 10.510489 27 C 8.076094 7.531506 2.485665 9.385530 8.912725 28 C 10.308456 10.124451 3.788443 11.672268 11.510031 29 C 9.394072 8.695992 3.767496 10.685917 10.066427 30 C 10.440019 9.934941 4.284823 11.769523 11.317150 31 C 11.783419 11.149962 5.717304 13.098058 12.522038 32 H 2.764379 3.829289 4.329559 3.984058 4.796623 33 H 4.134954 4.491955 3.569594 5.466267 5.746548 34 H 2.929660 4.193971 4.643252 4.218101 5.193754 35 H 4.611337 3.835774 4.102521 5.640081 5.007129 36 H 3.451107 2.980404 5.366869 4.236271 3.844927 37 H 4.618571 4.615558 4.346249 5.583072 5.576315 38 H 4.008880 2.923675 4.889386 5.069629 4.240027 39 H 3.354216 1.083103 6.589544 3.874928 2.153705 40 H 2.155394 3.874428 8.650762 1.082575 3.415229 41 H 3.843441 2.169774 8.916942 3.402786 1.083638 42 H 3.362476 4.659185 7.063303 4.015063 5.168495 43 H 7.556570 8.312028 2.215886 8.903603 9.569490 44 H 5.545537 4.771343 8.020709 6.051681 5.330852 45 H 9.256704 9.541035 2.748162 10.629102 10.886356 46 H 7.302773 6.562522 2.669833 8.568469 7.933867 47 H 11.246557 11.159382 4.665348 12.618642 12.543257 48 H 9.723430 8.767932 4.635352 10.960625 10.105557 21 22 23 24 25 21 C 0.000000 22 C 6.825976 0.000000 23 C 4.805571 8.841411 0.000000 24 C 7.817781 2.546616 9.790190 0.000000 25 C 2.095137 7.661354 5.363763 7.993006 0.000000 26 C 8.901149 3.047157 11.101017 1.405714 9.147130 27 C 7.946249 3.779758 9.730692 1.406053 7.764547 28 C 9.939661 4.431190 12.198071 2.430423 9.970843 29 C 9.091871 4.965512 10.961066 2.429642 8.715439 30 C 10.033362 5.237180 12.143003 2.812229 9.781060 31 C 11.264942 6.646148 13.410607 4.244735 10.860368 32 H 4.844173 4.247268 4.835150 5.704961 5.984314 33 H 3.263279 3.775048 6.129268 4.566651 3.894540 34 H 2.664757 4.436229 5.178257 5.903550 4.150295 35 H 6.344372 4.894931 5.777908 4.891406 6.513205 36 H 6.043721 5.826314 4.375343 6.402808 6.509346 37 H 6.933221 4.717727 5.982699 5.394721 7.569804 38 H 3.720001 5.620569 5.130716 5.557070 3.200349 39 H 4.655646 7.256654 3.381192 7.388229 4.267241 40 H 4.673131 8.504167 2.164381 9.972550 5.992735 41 H 5.643081 9.424497 2.143324 9.825259 5.396268 42 H 1.080857 6.873344 4.870088 8.189560 3.155125 43 H 7.548792 1.079972 9.808069 2.950224 8.447021 44 H 3.138997 8.503533 5.930097 8.588301 1.080965 45 H 9.080144 2.756269 11.355691 2.165263 9.550997 46 H 7.305432 4.035949 8.816907 2.148185 7.016593 47 H 10.814487 5.096211 13.193854 3.414098 10.904240 48 H 9.397221 5.905071 11.103887 3.413267 8.790323 26 27 28 29 30 26 C 0.000000 27 C 2.419044 0.000000 28 C 1.387856 2.794509 0.000000 29 C 2.791952 1.388693 2.428575 0.000000 30 C 2.418877 2.420346 1.405713 1.404860 0.000000 31 C 3.728255 3.731111 2.459418 2.461332 1.432507 32 H 6.835835 6.143907 8.101378 7.524590 8.411194 33 H 5.677690 4.826516 6.760468 6.060958 6.932900 34 H 6.946538 6.350468 8.161942 7.659651 8.484454 35 H 6.223238 4.678142 7.160054 5.861125 7.012744 36 H 7.697474 6.359242 8.750886 7.595507 8.714486 37 H 6.547811 5.586149 7.643724 6.834301 7.777048 38 H 6.896776 5.173060 7.736810 6.243119 7.459749 39 H 8.783630 6.969159 9.661762 8.041046 9.338956 40 H 11.151585 10.212583 12.381609 11.540271 12.568298 41 H 11.211793 9.461566 12.138858 10.537255 11.839411 42 H 9.208560 8.480581 10.330561 9.685556 10.555092 43 H 2.939724 4.318726 4.275721 5.322635 5.313485 44 H 9.742611 8.211790 10.457708 9.043558 10.143206 45 H 1.085044 3.407902 2.134824 3.876847 3.395870 46 H 3.396541 1.083798 3.878212 2.152391 3.406973 47 H 2.150799 3.879143 1.084661 3.410292 2.158846 48 H 3.876685 2.150670 3.410314 1.084748 2.157825 31 32 33 34 35 31 C 0.000000 32 H 9.813125 0.000000 33 H 8.246720 3.331118 0.000000 34 H 9.848011 2.608258 1.779958 0.000000 35 H 8.254852 3.063772 4.241252 4.716995 0.000000 36 H 9.992311 2.508194 4.737915 4.557119 1.777028 37 H 9.086523 2.494550 4.894774 4.871839 1.776003 38 H 8.623161 4.046217 2.546906 3.479759 3.465249 39 H 10.485385 4.275372 4.528414 4.648974 3.489512 40 H 13.923460 4.523536 6.142058 4.686841 6.525609 41 H 12.981233 5.768812 6.602936 6.200425 5.558178 42 H 11.835446 4.761927 3.663543 2.564951 6.740440 43 H 6.652152 5.188096 4.600683 5.204232 5.956146 44 H 11.127135 6.922721 4.783530 5.202222 7.123395 45 H 4.592249 6.874559 5.908247 6.975700 6.688196 46 H 4.610843 5.565025 4.324075 5.845594 3.823775 47 H 2.677320 8.984713 7.660348 9.006709 8.178530 48 H 2.680286 8.047225 6.539013 8.186050 6.077115 36 37 38 39 40 36 H 0.000000 37 H 1.775514 0.000000 38 H 3.976678 4.817477 0.000000 39 H 3.080395 4.641468 2.458632 0.000000 40 H 5.062607 6.255687 6.040581 4.957409 0.000000 41 H 4.490279 6.262225 4.801448 2.509968 4.300026 42 H 6.268857 7.063539 4.534256 5.295049 4.250863 43 H 6.871797 5.694627 6.599589 8.312097 9.339243 44 H 7.195450 8.326414 3.727213 4.649751 6.793037 45 H 8.012452 6.757795 7.438178 9.297426 11.201150 46 H 5.523806 4.972838 4.251086 5.944413 9.447770 47 H 9.738474 8.556810 8.772478 10.722550 13.290579 48 H 7.834985 7.244343 6.318684 8.007259 11.872590 41 42 43 44 45 41 H 0.000000 42 H 6.078761 0.000000 43 H 10.464914 7.530145 0.000000 44 H 5.638138 4.170381 9.290570 0.000000 45 H 11.657715 9.265900 2.294141 10.227056 0.000000 46 H 8.437802 7.902010 4.781344 7.437732 4.298979 47 H 13.192867 11.160603 4.733315 11.398685 2.460550 48 H 10.472759 10.081135 6.341277 8.999507 4.961548 46 47 48 46 H 0.000000 47 H 4.962859 0.000000 48 H 2.486827 4.304412 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821137 0.0625687 0.0598405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5205983468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4617969320 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= -0.000001 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48334084 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000237 0.000000317 0.000000383 2 9 -0.000000132 0.000000601 -0.000000075 3 9 0.000000057 0.000000432 -0.000000174 4 8 0.000000059 -0.000000073 -0.000000068 5 7 0.000000358 0.000000132 -0.000000631 6 7 -0.000000144 -0.000000280 0.000000347 7 7 0.000000196 0.000000127 -0.000000352 8 7 0.000000228 0.000000522 -0.000000828 9 7 0.000000194 -0.000001113 0.000000261 10 6 -0.000000011 0.000000219 0.000000025 11 6 -0.000000220 0.000000234 0.000000233 12 6 -0.000000035 0.000000297 -0.000000290 13 6 0.000000070 0.000000221 -0.000000077 14 6 -0.000000164 -0.000000088 0.000000343 15 6 -0.000000098 0.000000137 -0.000000023 16 6 -0.000000255 0.000000421 -0.000000022 17 6 0.000000174 0.000000050 -0.000000135 18 6 -0.000000195 0.000000074 0.000000320 19 6 0.000000003 0.000000532 -0.000000128 20 6 -0.000000141 0.000000073 -0.000000156 21 6 0.000000206 0.000000556 -0.000000540 22 6 -0.000000195 0.000000082 0.000000254 23 6 -0.000000021 0.000000376 -0.000000169 24 6 -0.000000041 -0.000000317 0.000000323 25 6 0.000000430 0.000000133 -0.000000706 26 6 -0.000000032 -0.000000254 0.000000306 27 6 -0.000000002 -0.000000534 0.000000217 28 6 -0.000000089 -0.000000528 0.000000343 29 6 0.000000137 -0.000000691 0.000000171 30 6 0.000000115 -0.000000763 0.000000342 31 6 0.000000084 -0.000000807 0.000000238 32 1 -0.000000224 0.000000269 0.000000228 33 1 0.000000027 0.000000187 -0.000000190 34 1 -0.000000043 0.000000461 -0.000000167 35 1 -0.000000118 -0.000000244 0.000000332 36 1 -0.000000186 -0.000000070 0.000000302 37 1 -0.000000281 -0.000000104 0.000000517 38 1 0.000000183 -0.000000182 -0.000000192 39 1 0.000000145 -0.000000124 -0.000000178 40 1 -0.000000139 0.000000722 -0.000000152 41 1 0.000000166 0.000000008 -0.000000229 42 1 0.000000062 0.000000654 -0.000000439 43 1 -0.000000275 0.000000202 0.000000311 44 1 0.000000457 0.000000084 -0.000000813 45 1 -0.000000188 -0.000000135 0.000000351 46 1 0.000000050 -0.000000484 0.000000133 47 1 -0.000000115 -0.000000494 0.000000348 48 1 0.000000182 -0.000000837 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001113 RMS 0.000000329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000040 Search for a local minimum. Step number 24 out of a maximum of 200 All quantities printed in internal units (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 23 24 DE= 4.73D-11 DEPred=-1.16D-11 R=-4.07D+00 Trust test=-4.07D+00 RLast= 8.08D-05 DXMaxT set to 1.01D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 -1 -1 ITU= 1 0 0 0 Eigenvalues --- 0.00224 0.00240 0.00349 0.00458 0.00543 Eigenvalues --- 0.00676 0.00957 0.01075 0.01338 0.01462 Eigenvalues --- 0.01738 0.01844 0.01859 0.01990 0.02020 Eigenvalues --- 0.02082 0.02089 0.02098 0.02131 0.02138 Eigenvalues --- 0.02152 0.02161 0.02171 0.02173 0.02196 Eigenvalues --- 0.02200 0.02227 0.02238 0.02254 0.02363 Eigenvalues --- 0.02443 0.02676 0.02957 0.04270 0.04621 Eigenvalues --- 0.04785 0.04900 0.05363 0.05508 0.05609 Eigenvalues --- 0.05671 0.05914 0.06342 0.07040 0.07225 Eigenvalues --- 0.07583 0.08187 0.08810 0.09353 0.12322 Eigenvalues --- 0.14422 0.15161 0.15913 0.15954 0.15997 Eigenvalues --- 0.15999 0.16000 0.16002 0.16007 0.16015 Eigenvalues --- 0.16017 0.16051 0.16231 0.17171 0.17767 Eigenvalues --- 0.18222 0.19026 0.21035 0.21859 0.22037 Eigenvalues --- 0.22957 0.23273 0.23452 0.23732 0.23905 Eigenvalues --- 0.24081 0.24516 0.24669 0.24893 0.24979 Eigenvalues --- 0.25076 0.25157 0.25406 0.25819 0.25917 Eigenvalues --- 0.27334 0.27743 0.29004 0.29508 0.31562 Eigenvalues --- 0.32037 0.32604 0.33964 0.34389 0.34428 Eigenvalues --- 0.34541 0.34660 0.34829 0.35024 0.35394 Eigenvalues --- 0.35427 0.35466 0.35485 0.35532 0.35607 Eigenvalues --- 0.35686 0.35837 0.35884 0.35957 0.36078 Eigenvalues --- 0.37955 0.40610 0.41135 0.41964 0.42597 Eigenvalues --- 0.43455 0.43814 0.44691 0.44786 0.45468 Eigenvalues --- 0.46118 0.46585 0.46628 0.47093 0.47368 Eigenvalues --- 0.47680 0.48136 0.48552 0.50353 0.51582 Eigenvalues --- 0.52567 0.53061 0.54061 0.56018 0.57398 Eigenvalues --- 0.61305 0.64679 1.25387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.64139564D-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= 2.23990965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34290 0.00000 0.00000 0.00000 0.00000 3.34290 R2 3.26590 -0.00000 0.00000 0.00000 0.00000 3.26590 R3 2.57809 -0.00000 0.00000 -0.00000 -0.00000 2.57809 R4 2.54237 -0.00000 0.00000 -0.00000 -0.00000 2.54237 R5 2.66913 -0.00000 0.00000 -0.00000 -0.00000 2.66913 R6 1.84638 -0.00000 0.00000 -0.00000 -0.00000 1.84638 R7 2.57396 -0.00000 0.00000 -0.00000 -0.00000 2.57396 R8 2.74474 -0.00000 0.00000 -0.00000 -0.00000 2.74474 R9 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R10 2.45002 -0.00000 0.00000 -0.00000 -0.00000 2.45002 R11 2.61497 -0.00000 0.00000 -0.00000 -0.00000 2.61497 R12 2.50992 -0.00000 0.00000 -0.00000 -0.00000 2.50992 R13 2.50341 0.00000 0.00000 0.00000 0.00000 2.50341 R14 2.56839 -0.00000 0.00000 0.00000 0.00000 2.56839 R15 2.19893 -0.00000 0.00000 -0.00000 -0.00000 2.19893 R16 2.96158 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0.00000 0.00000 0.00000 0.00000 0.02461 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12049 0.00000 0.00000 0.00000 0.00000 -3.12049 D105 3.13125 -0.00000 0.00000 -0.00000 -0.00000 3.13125 D106 -0.00738 0.00000 0.00000 -0.00000 -0.00000 -0.00738 D107 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D108 3.13763 0.00000 0.00000 -0.00000 -0.00000 3.13763 D109 -0.00369 0.00000 0.00000 0.00000 0.00000 -0.00369 D110 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D111 3.12502 0.00000 0.00000 -0.00000 -0.00000 3.12502 D112 -0.01060 -0.00000 0.00000 -0.00000 -0.00000 -0.01060 D113 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D114 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13856 D115 3.14004 -0.00000 0.00000 0.00000 0.00000 3.14004 D116 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D117 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D120 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D121 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D122 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D123 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D124 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.577858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726735 -1.696076 2.611548 2 9 0 -3.550291 -0.946000 1.778962 3 9 0 -7.014193 -0.940456 -1.395180 4 8 0 -0.806510 0.243643 -1.275544 5 7 0 -2.093889 2.005852 0.741656 6 7 0 1.552140 -1.086228 0.246664 7 7 0 -1.822049 2.737742 -0.374454 8 7 0 -3.647226 3.560727 0.687937 9 7 0 8.631055 0.996778 -1.681572 10 6 0 -1.513122 -0.230163 -0.148066 11 6 0 -0.883780 -1.608457 0.252382 12 6 0 -1.344790 0.791172 1.011876 13 6 0 -3.002321 -0.426040 -0.478205 14 6 0 -0.802562 -2.554616 -0.956237 15 6 0 0.477040 -1.439881 0.879113 16 6 0 -3.950584 -0.773465 0.486206 17 6 0 -3.475571 -0.263007 -1.784828 18 6 0 2.650406 -0.987591 1.082685 19 6 0 -5.298683 -0.951645 0.214365 20 6 0 -4.820521 -0.432755 -2.110811 21 6 0 -3.192086 2.505233 1.346523 22 6 0 2.390508 -1.278495 2.401072 23 6 0 -5.711949 -0.773839 -1.101223 24 6 0 3.943079 -0.577631 0.508042 25 6 0 -2.781325 3.656173 -0.355304 26 6 0 5.136629 -0.633797 1.248528 27 6 0 3.992032 -0.111560 -0.817614 28 6 0 6.341471 -0.229426 0.690869 29 6 0 5.193316 0.293877 -1.384190 30 6 0 6.379598 0.240177 -0.633535 31 6 0 7.621583 0.657534 -1.212642 32 1 0 -1.548854 -2.039085 1.007441 33 1 0 -0.285963 1.042077 1.096287 34 1 0 -1.698039 0.385161 1.958118 35 1 0 -0.129967 -2.137552 -1.706184 36 1 0 -1.790834 -2.691611 -1.402268 37 1 0 -0.422044 -3.530777 -0.644203 38 1 0 -0.983310 1.201837 -1.348076 39 1 0 -2.756958 -0.002108 -2.552055 40 1 0 -5.996920 -1.216289 0.998200 41 1 0 -5.182003 -0.304754 -3.124329 42 1 0 -3.608868 2.072029 2.244788 43 1 0 3.068837 -1.262408 3.241282 44 1 0 -2.849771 4.419785 -1.117339 45 1 0 5.130183 -1.007859 2.267035 46 1 0 3.072238 -0.071894 -1.389473 47 1 0 7.257751 -0.278341 1.269254 48 1 0 5.221979 0.654827 -2.406722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421399 0.000000 3 F 8.749102 4.698279 0.000000 4 O 4.606825 4.274763 6.320738 0.000000 5 N 5.015644 3.451165 6.120146 2.971838 0.000000 6 N 2.577961 5.329390 8.723472 3.106269 4.806194 7 N 5.922098 4.603691 6.444329 2.839685 1.362079 8 N 7.103928 4.637922 5.994706 4.788317 2.198495 9 N 9.389389 12.811514 15.767330 9.476271 11.041498 10 C 3.844649 2.894118 5.685208 1.412445 2.475613 11 C 2.857814 3.143180 6.382997 2.402250 3.842783 12 C 3.610619 2.910400 6.398015 2.412846 1.452452 13 C 5.006538 2.380217 4.147359 2.430188 2.868346 14 C 3.975542 4.197496 6.432926 2.816421 5.034703 15 C 1.768987 4.156086 7.844770 3.020646 4.301354 16 C 5.219732 1.364266 3.599055 3.744793 3.352190 17 C 6.248294 3.629416 3.623895 2.764045 3.666044 18 C 2.557319 6.239806 9.977299 4.362047 5.620083 19 C 6.527352 2.346246 2.352389 4.881409 4.392667 20 C 7.393829 4.123983 2.362644 4.155414 4.638738 21 C 5.882894 3.496616 5.830798 4.204878 1.349549 22 C 1.728241 5.982531 10.147621 5.104444 5.800898 23 C 7.489449 3.605256 1.345366 5.012883 4.920696 24 C 4.002565 7.609306 11.127251 5.139482 6.570688 25 C 7.053741 5.130925 6.334627 4.048715 2.097486 26 C 4.736394 8.708697 12.438878 6.516267 7.713951 27 C 4.993197 8.020296 11.052495 4.833413 6.629721 28 C 6.112719 9.977194 13.536282 7.428608 8.726646 29 C 6.314759 9.380485 12.269758 6.001020 7.781609 30 C 6.799596 10.287364 13.467280 7.214731 8.764060 31 C 8.228174 11.676120 14.723887 8.438484 10.001382 32 H 2.805195 2.407453 6.070379 3.312694 4.090136 33 H 3.289234 3.882568 7.443582 2.556179 2.079235 34 H 3.261602 2.287996 6.423656 3.357295 2.064732 35 H 4.423986 5.026397 6.994450 2.512619 5.197760 36 H 4.841483 4.032749 5.509090 3.098494 5.172466 37 H 3.909698 4.726387 7.122511 3.846122 5.947263 38 H 5.196227 4.580498 6.400249 0.977064 2.499360 39 H 6.455110 4.503113 4.510312 2.343954 3.914089 40 H 6.931135 2.582371 2.615185 5.851638 5.067707 41 H 8.351601 5.207297 2.598267 4.781598 5.460878 42 H 5.755918 3.054329 5.824145 4.856845 2.135169 43 H 2.463752 6.786114 11.102608 6.139073 6.601771 44 H 8.006232 6.137666 6.793511 4.651893 3.139155 45 H 4.470200 8.694405 12.684724 7.025699 7.974738 46 H 4.914013 7.393303 10.123760 3.893229 5.962181 47 H 6.816590 10.840634 14.533615 8.472353 9.641009 48 H 7.135615 9.850651 12.381117 6.147465 8.078334 6 7 8 9 10 6 N 0.000000 7 N 5.137478 0.000000 8 N 6.987297 2.266551 0.000000 9 N 7.626798 10.677402 12.764976 0.000000 10 C 3.206944 2.992515 4.429916 10.332539 0.000000 11 C 2.491277 4.490291 5.877653 10.052836 1.567202 12 C 3.535870 2.436970 3.616156 10.335106 1.554647 13 C 4.658798 3.378361 4.203583 11.781679 1.537880 14 C 3.024526 5.420966 6.942107 10.106021 2.561468 15 C 1.296496 4.930495 6.484767 8.887203 2.545439 16 C 5.516808 4.195232 4.349477 12.889169 2.576568 17 C 5.484754 3.705101 4.556860 12.172432 2.555635 18 C 1.383780 6.000351 7.778380 6.880916 4.407199 19 C 6.852221 5.103456 4.828362 14.192552 3.870706 20 C 6.826091 4.696575 5.015726 13.534131 3.851272 21 C 6.051112 2.211972 1.324747 12.297620 3.540496 22 C 2.319763 6.448205 7.925096 7.796748 4.778644 23 C 7.394686 5.290625 5.123734 14.463529 4.339844 24 C 2.458370 6.708741 8.647029 5.408354 5.506482 25 C 6.452259 1.328192 1.359134 11.792956 4.093275 26 C 3.749264 7.900920 9.750097 4.843065 6.806803 27 C 2.834738 6.489874 8.608755 4.847202 5.546989 28 C 4.885604 8.751118 10.683602 3.517705 7.899269 29 C 4.221675 7.497159 9.649933 3.521443 6.839512 30 C 5.083154 8.577411 10.644696 2.596129 7.921612 31 C 6.481390 9.706288 11.790962 1.163622 9.239273 32 H 3.332099 4.980195 5.988584 10.958002 2.146781 33 H 2.937714 2.719911 4.220004 9.339795 2.161696 34 H 3.956984 3.315254 3.936612 10.968665 2.202006 35 H 2.783592 5.329647 7.111492 9.304845 2.824709 36 H 4.058535 5.525870 6.848860 11.058843 2.776485 37 H 3.266017 6.428616 7.903533 10.175141 3.511503 38 H 3.769210 2.002605 4.099532 9.622333 1.941996 39 H 5.251331 3.622537 4.897338 11.464831 2.716303 40 H 7.587491 5.911690 5.332655 15.035176 4.731893 41 H 7.571194 5.301687 5.641885 13.949054 4.724870 42 H 6.372056 3.239803 2.154409 12.899155 3.926575 43 H 3.361420 7.279801 8.653768 7.763806 5.792025 44 H 7.180076 2.106504 2.152426 11.993527 4.934384 45 H 4.109797 8.327096 10.020402 5.645013 7.111331 46 H 2.452859 5.733966 7.915982 5.668142 4.753069 47 H 5.852552 9.707796 11.575617 3.495607 8.884780 48 H 4.851748 7.621482 9.832801 3.502081 7.158654 11 12 13 14 15 11 C 0.000000 12 C 2.558824 0.000000 13 C 2.533788 2.539559 0.000000 14 C 1.537067 3.919411 3.098111 0.000000 15 C 1.507661 2.883451 3.869902 2.499705 0.000000 16 C 3.187032 3.084572 1.396422 3.893993 4.494702 17 C 3.560595 3.670568 1.399217 3.617044 4.909658 18 C 3.683116 4.373854 5.891098 4.305317 2.229243 19 C 4.463655 4.393940 2.455441 4.914766 5.834316 20 C 4.739714 4.830101 2.443624 4.688211 6.165882 21 C 4.842300 2.542144 3.458035 6.051000 5.407854 22 C 3.930230 4.490639 6.172481 4.805800 2.450258 23 C 5.083311 5.097699 2.802000 5.224392 6.532146 24 C 4.942321 5.485347 7.016712 5.345437 3.590904 25 C 5.629057 3.484400 4.090037 6.546031 6.173370 26 C 6.179610 6.640431 8.322696 6.620009 4.743206 27 C 5.211443 5.713461 7.009642 5.382925 4.122922 28 C 7.368735 7.760366 9.418697 7.691338 5.991009 29 C 6.574826 6.981064 8.276929 6.651888 5.511054 30 C 7.547116 7.916890 9.406826 7.713523 6.320672 31 C 8.923128 9.239165 10.704245 9.019417 7.734279 32 H 1.094476 2.837607 2.630898 2.163044 2.116545 33 H 2.845152 1.091417 3.465976 4.173240 2.605659 34 H 2.747192 1.088579 2.880082 4.235285 3.037433 35 H 2.164292 4.176251 3.561969 1.090297 2.745718 36 H 2.175738 4.261082 2.730275 1.092883 3.451779 37 H 2.170802 4.719460 4.040393 1.093183 2.738739 38 H 3.235603 2.422537 2.735519 3.781157 3.751222 39 H 3.735509 3.914731 2.130910 3.589094 4.929387 40 H 5.182108 5.066794 3.431018 5.708966 6.478915 41 H 5.619301 5.747474 3.430407 5.379777 7.024303 42 H 4.994173 2.878666 3.744722 6.287111 5.558168 43 H 4.967540 5.354207 7.168894 5.854631 3.511232 44 H 6.486984 4.468261 4.890172 7.270439 7.027744 45 H 6.370816 6.836462 8.603050 6.926717 4.874906 46 H 4.550471 5.101127 6.152731 4.622302 3.708493 47 H 8.311904 8.672589 10.408866 8.666192 6.890531 48 H 7.033746 7.404584 8.516253 6.978505 6.139948 16 17 18 19 20 16 C 0.000000 17 C 2.375668 0.000000 18 C 6.631343 6.802590 0.000000 19 C 1.386728 2.791904 7.996454 0.000000 20 C 2.759958 1.394263 8.143771 2.429882 0.000000 21 C 3.473518 4.189137 6.812058 4.203515 4.820449 22 C 6.643134 7.277627 1.374888 8.000761 8.548176 23 C 2.371147 2.393670 8.645469 1.390387 1.389335 24 C 7.896123 7.771268 1.472850 9.253988 9.147681 25 C 4.658003 4.229123 7.289449 5.281438 4.894839 26 C 9.120202 9.138310 2.516740 10.491246 10.510490 27 C 8.076090 7.531503 2.485665 9.385527 8.912722 28 C 10.308456 10.124451 3.788443 11.672268 11.510031 29 C 9.394068 8.695989 3.767496 10.685913 10.066424 30 C 10.440017 9.934939 4.284822 11.769521 11.317148 31 C 11.783416 11.149960 5.717304 13.098056 12.522036 32 H 2.764378 3.829289 4.329559 3.984057 4.796623 33 H 4.134953 4.491955 3.569594 5.466267 5.746548 34 H 2.929659 4.193970 4.643253 4.218099 5.193752 35 H 4.611337 3.835775 4.102520 5.640081 5.007130 36 H 3.451106 2.980404 5.366869 4.236270 3.844927 37 H 4.618570 4.615558 4.346249 5.583070 5.576314 38 H 4.008880 2.923676 4.889385 5.069629 4.240028 39 H 3.354216 1.083103 6.589545 3.874928 2.153705 40 H 2.155394 3.874428 8.650762 1.082575 3.415229 41 H 3.843441 2.169774 8.916942 3.402786 1.083638 42 H 3.362472 4.659180 7.063305 4.015059 5.168490 43 H 7.556572 8.312030 2.215886 8.903605 9.569492 44 H 5.545538 4.771342 8.020708 6.051683 5.330852 45 H 9.256707 9.541037 2.748161 10.629104 10.886358 46 H 7.302767 6.562517 2.669833 8.568464 7.933863 47 H 11.246559 11.159383 4.665348 12.618643 12.543258 48 H 9.723424 8.767927 4.635352 10.960619 10.105553 21 22 23 24 25 21 C 0.000000 22 C 6.825982 0.000000 23 C 4.805568 8.841413 0.000000 24 C 7.817780 2.546615 9.790190 0.000000 25 C 2.095137 7.661359 5.363764 7.993002 0.000000 26 C 8.901157 3.047158 11.101017 1.405714 9.147137 27 C 7.946235 3.779757 9.730689 1.406053 7.764530 28 C 9.939666 4.431190 12.198071 2.430423 9.970846 29 C 9.091856 4.965511 10.961063 2.429642 8.715420 30 C 10.033357 5.237179 12.143002 2.812229 9.781051 31 C 11.264935 6.646148 13.410605 4.244735 10.860358 32 H 4.844173 4.247268 4.835150 5.704961 5.984314 33 H 3.263279 3.775053 6.129268 4.566650 3.894540 34 H 2.664757 4.436235 5.178256 5.903550 4.150295 35 H 6.344371 4.894929 5.777908 4.891407 6.513204 36 H 6.043719 5.826313 4.375342 6.402809 6.509344 37 H 6.933220 4.717725 5.982698 5.394724 7.569803 38 H 3.719999 5.620571 5.130717 5.557068 3.200346 39 H 4.655642 7.256656 3.381192 7.388229 4.267239 40 H 4.673130 8.504168 2.164381 9.972549 5.992737 41 H 5.643076 9.424498 2.143324 9.825259 5.396267 42 H 1.080858 6.873352 4.870083 8.189561 3.155125 43 H 7.548800 1.079972 9.808071 2.950223 8.447027 44 H 3.138997 8.503537 5.930098 8.588297 1.080965 45 H 9.080161 2.756271 11.355693 2.165263 9.551012 46 H 7.305410 4.035948 8.816902 2.148185 7.016566 47 H 10.814497 5.096211 13.193855 3.414098 10.904249 48 H 9.397199 5.905070 11.103883 3.413267 8.790295 26 27 28 29 30 26 C 0.000000 27 C 2.419044 0.000000 28 C 1.387856 2.794509 0.000000 29 C 2.791952 1.388693 2.428576 0.000000 30 C 2.418877 2.420346 1.405713 1.404860 0.000000 31 C 3.728255 3.731111 2.459418 2.461332 1.432507 32 H 6.835835 6.143908 8.101378 7.524591 8.411194 33 H 5.677696 4.826504 6.760471 6.060946 6.932895 34 H 6.946544 6.350460 8.161946 7.659643 8.484451 35 H 6.223233 4.678149 7.160051 5.861132 7.012746 36 H 7.697471 6.359248 8.750884 7.595513 8.714488 37 H 6.547806 5.586160 7.643722 6.834312 7.777053 38 H 6.896779 5.173049 7.736811 6.243109 7.459744 39 H 8.783631 6.969156 9.661762 8.041043 9.338955 40 H 11.151586 10.212579 12.381610 11.540267 12.568296 41 H 11.211793 9.461564 12.138858 10.537252 11.839410 42 H 9.208569 8.480570 10.330567 9.685544 10.555088 43 H 2.939725 4.318724 4.275721 5.322633 5.313484 44 H 9.742617 8.211772 10.457711 9.043537 10.143197 45 H 1.085044 3.407902 2.134824 3.876847 3.395870 46 H 3.396541 1.083798 3.878212 2.152391 3.406973 47 H 2.150799 3.879143 1.084661 3.410292 2.158846 48 H 3.876685 2.150670 3.410314 1.084748 2.157825 31 32 33 34 35 31 C 0.000000 32 H 9.813126 0.000000 33 H 8.246715 3.331118 0.000000 34 H 9.848008 2.608258 1.779958 0.000000 35 H 8.254854 3.063772 4.241253 4.716996 0.000000 36 H 9.992314 2.508195 4.737915 4.557118 1.777028 37 H 9.086529 2.494550 4.894775 4.871839 1.776003 38 H 8.623155 4.046217 2.546905 3.479758 3.465250 39 H 10.485384 4.275372 4.528414 4.648974 3.489514 40 H 13.923457 4.523535 6.142057 4.686840 6.525608 41 H 12.981231 5.768812 6.602935 6.200424 5.558179 42 H 11.835441 4.761927 3.663544 2.564951 6.740439 43 H 6.652151 5.188096 4.600689 5.204238 5.956143 44 H 11.127123 6.922721 4.783530 5.202222 7.123394 45 H 4.592249 6.874557 5.908260 6.975711 6.688188 46 H 4.610843 5.565027 4.324055 5.845580 3.823789 47 H 2.677319 8.984712 7.660355 9.006716 8.178525 48 H 2.680286 8.047227 6.538996 8.186037 6.077126 36 37 38 39 40 36 H 0.000000 37 H 1.775514 0.000000 38 H 3.976678 4.817478 0.000000 39 H 3.080395 4.641469 2.458633 0.000000 40 H 5.062606 6.255684 6.040581 4.957409 0.000000 41 H 4.490279 6.262224 4.801449 2.509967 4.300026 42 H 6.268854 7.063538 4.534254 5.295045 4.250860 43 H 6.871796 5.694624 6.599591 8.312099 9.339245 44 H 7.195449 8.326413 3.727211 4.649748 6.793039 45 H 8.012445 6.757784 7.438184 9.297428 11.201152 46 H 5.523817 4.972857 4.251068 5.944408 9.447764 47 H 9.738470 8.556805 8.772481 10.722551 13.290580 48 H 7.834994 7.244360 6.318669 8.007254 11.872585 41 42 43 44 45 41 H 0.000000 42 H 6.078755 0.000000 43 H 10.464915 7.530154 0.000000 44 H 5.638137 4.170381 9.290576 0.000000 45 H 11.657716 9.265918 2.294145 10.227071 0.000000 46 H 8.437798 7.901990 4.781341 7.437703 4.298979 47 H 13.192867 11.160615 4.733316 11.398693 2.460550 48 H 10.472755 10.081115 6.341274 8.999476 4.961548 46 47 48 46 H 0.000000 47 H 4.962859 0.000000 48 H 2.486827 4.304412 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821136 0.0625688 0.0598405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5207056015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4619041859 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.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. SCF Done: E(RB3LYP) = -1795.48334084 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000272 0.000000313 0.000000323 2 9 -0.000000178 0.000000608 -0.000000049 3 9 0.000000002 0.000000439 -0.000000199 4 8 0.000000139 -0.000000139 -0.000000087 5 7 0.000000237 0.000000342 -0.000000453 6 7 -0.000000149 -0.000000119 0.000000265 7 7 0.000000273 0.000000074 -0.000000528 8 7 0.000000346 0.000000474 -0.000000761 9 7 0.000000193 -0.000001070 0.000000246 10 6 -0.000000020 0.000000107 -0.000000052 11 6 -0.000000204 0.000000166 0.000000200 12 6 0.000000045 0.000000275 -0.000000163 13 6 0.000000018 0.000000206 -0.000000102 14 6 -0.000000156 -0.000000078 0.000000367 15 6 -0.000000121 0.000000068 0.000000145 16 6 -0.000000164 0.000000395 -0.000000059 17 6 0.000000092 0.000000064 -0.000000146 18 6 -0.000000123 -0.000000099 0.000000266 19 6 -0.000000047 0.000000531 -0.000000093 20 6 -0.000000009 0.000000095 -0.000000156 21 6 0.000000125 0.000000499 -0.000000551 22 6 -0.000000257 0.000000149 0.000000302 23 6 0.000000004 0.000000370 -0.000000198 24 6 -0.000000062 -0.000000278 0.000000272 25 6 0.000000323 0.000000187 -0.000000657 26 6 -0.000000033 -0.000000282 0.000000322 27 6 0.000000061 -0.000000477 0.000000164 28 6 -0.000000045 -0.000000438 0.000000219 29 6 0.000000224 -0.000000712 0.000000235 30 6 0.000000106 -0.000000701 0.000000258 31 6 -0.000000055 -0.000000949 0.000000333 32 1 -0.000000211 0.000000308 0.000000221 33 1 0.000000048 0.000000183 -0.000000198 34 1 -0.000000046 0.000000470 -0.000000156 35 1 -0.000000118 -0.000000242 0.000000302 36 1 -0.000000175 -0.000000068 0.000000310 37 1 -0.000000291 -0.000000074 0.000000513 38 1 0.000000180 -0.000000115 -0.000000249 39 1 0.000000130 -0.000000140 -0.000000145 40 1 -0.000000154 0.000000712 -0.000000129 41 1 0.000000136 -0.000000001 -0.000000212 42 1 0.000000084 0.000000674 -0.000000498 43 1 -0.000000263 0.000000214 0.000000337 44 1 0.000000483 0.000000078 -0.000000821 45 1 -0.000000204 -0.000000126 0.000000396 46 1 0.000000060 -0.000000522 0.000000138 47 1 -0.000000125 -0.000000484 0.000000370 48 1 0.000000173 -0.000000887 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001070 RMS 0.000000324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000025 Search for a local minimum. Step number 25 out of a maximum of 200 All quantities printed in internal units (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 25 DE= -8.64D-12 DEPred=-2.58D-12 R= 3.35D+00 Trust test= 3.35D+00 RLast= 2.80D-05 DXMaxT set to 1.01D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 -1 ITU= -1 1 0 0 0 Eigenvalues --- 0.00185 0.00235 0.00345 0.00399 0.00543 Eigenvalues --- 0.00687 0.00960 0.01076 0.01293 0.01462 Eigenvalues --- 0.01741 0.01854 0.01859 0.01989 0.02019 Eigenvalues --- 0.02082 0.02087 0.02102 0.02131 0.02134 Eigenvalues --- 0.02152 0.02161 0.02169 0.02172 0.02197 Eigenvalues --- 0.02200 0.02227 0.02238 0.02255 0.02366 Eigenvalues --- 0.02446 0.02741 0.02967 0.04293 0.04687 Eigenvalues --- 0.04808 0.04892 0.05455 0.05535 0.05617 Eigenvalues --- 0.05686 0.05929 0.06448 0.07039 0.07247 Eigenvalues --- 0.07675 0.08177 0.08845 0.09354 0.12316 Eigenvalues --- 0.13853 0.15091 0.15914 0.15948 0.15995 Eigenvalues --- 0.15999 0.16001 0.16002 0.16007 0.16012 Eigenvalues --- 0.16024 0.16056 0.16206 0.17453 0.17720 Eigenvalues --- 0.18225 0.19062 0.20967 0.21625 0.22035 Eigenvalues --- 0.22953 0.23165 0.23518 0.23689 0.23906 Eigenvalues --- 0.24034 0.24471 0.24682 0.24888 0.24981 Eigenvalues --- 0.25061 0.25147 0.25501 0.25829 0.26082 Eigenvalues --- 0.27085 0.27723 0.28978 0.29560 0.31394 Eigenvalues --- 0.32040 0.32605 0.34035 0.34426 0.34478 Eigenvalues --- 0.34587 0.34680 0.34831 0.35003 0.35392 Eigenvalues --- 0.35420 0.35452 0.35519 0.35544 0.35625 Eigenvalues --- 0.35657 0.35839 0.35888 0.35925 0.36071 Eigenvalues --- 0.37996 0.40723 0.41227 0.41949 0.42561 Eigenvalues --- 0.43477 0.43953 0.44713 0.44795 0.45695 Eigenvalues --- 0.46122 0.46588 0.46613 0.47134 0.47372 Eigenvalues --- 0.47676 0.48148 0.49249 0.50253 0.51703 Eigenvalues --- 0.53110 0.53815 0.54619 0.56001 0.57401 Eigenvalues --- 0.61323 0.64532 1.25383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.99257415D-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= 1.84993133D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34290 0.00000 0.00000 -0.00000 -0.00000 3.34290 R2 3.26590 -0.00000 0.00000 -0.00000 -0.00000 3.26590 R3 2.57809 -0.00000 0.00000 -0.00000 -0.00000 2.57809 R4 2.54237 -0.00000 0.00000 -0.00000 -0.00000 2.54237 R5 2.66913 0.00000 0.00000 0.00000 0.00000 2.66913 R6 1.84638 0.00000 0.00000 0.00000 0.00000 1.84638 R7 2.57396 -0.00000 0.00000 -0.00000 -0.00000 2.57396 R8 2.74474 -0.00000 0.00000 0.00000 0.00000 2.74474 R9 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R10 2.45002 -0.00000 0.00000 -0.00000 -0.00000 2.45002 R11 2.61497 0.00000 0.00000 0.00000 0.00000 2.61497 R12 2.50992 0.00000 0.00000 0.00000 0.00000 2.50992 R13 2.50341 -0.00000 0.00000 0.00000 0.00000 2.50341 R14 2.56839 -0.00000 0.00000 -0.00000 -0.00000 2.56839 R15 2.19893 0.00000 0.00000 0.00000 0.00000 2.19893 R16 2.96158 -0.00000 0.00000 0.00000 0.00000 2.96158 R17 2.93786 0.00000 0.00000 0.00000 0.00000 2.93786 R18 2.90617 0.00000 0.00000 0.00000 0.00000 2.90617 R19 2.90464 0.00000 0.00000 -0.00000 -0.00000 2.90464 R20 2.84907 -0.00000 0.00000 0.00000 0.00000 2.84907 R21 2.06826 -0.00000 0.00000 -0.00000 -0.00000 2.06826 R22 2.06248 -0.00000 0.00000 -0.00000 -0.00000 2.06248 R23 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R24 2.63886 0.00000 0.00000 0.00000 0.00000 2.63886 R25 2.64414 0.00000 0.00000 0.00000 0.00000 2.64414 R26 2.06036 0.00000 0.00000 0.00000 0.00000 2.06036 R27 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R28 2.06582 0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R30 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59816 0.00000 0.00000 0.00000 0.00000 2.59816 R33 2.78328 0.00000 0.00000 0.00000 0.00000 2.78328 R34 2.62745 -0.00000 0.00000 -0.00000 -0.00000 2.62745 R35 2.04577 -0.00000 0.00000 -0.00000 -0.00000 2.04577 R36 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R37 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R38 2.04252 0.00000 0.00000 0.00000 0.00000 2.04252 R39 2.04085 0.00000 0.00000 -0.00000 -0.00000 2.04085 R40 2.65642 0.00000 0.00000 0.00000 0.00000 2.65642 R41 2.65705 0.00000 0.00000 0.00000 0.00000 2.65705 R42 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R43 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R44 2.05044 0.00000 0.00000 -0.00000 -0.00000 2.05044 R45 2.62425 -0.00000 0.00000 0.00000 0.00000 2.62425 R46 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R47 2.65641 -0.00000 0.00000 -0.00000 -0.00000 2.65641 R48 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R49 2.65480 -0.00000 0.00000 -0.00000 -0.00000 2.65480 R50 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R51 2.70705 -0.00000 0.00000 -0.00000 -0.00000 2.70705 A1 1.55242 -0.00000 0.00000 -0.00000 -0.00000 1.55242 A2 1.87308 0.00000 0.00000 -0.00000 -0.00000 1.87308 A3 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A4 1.90798 -0.00000 0.00000 0.00000 0.00000 1.90799 A5 2.27282 -0.00000 0.00000 -0.00000 -0.00000 2.27282 A6 1.96369 0.00000 0.00000 0.00000 0.00000 1.96369 A7 1.78811 -0.00000 0.00000 -0.00000 -0.00000 1.78811 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87348 -0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.89762 0.00000 0.00000 -0.00000 -0.00000 1.89762 A11 1.93457 -0.00000 0.00000 0.00000 0.00000 1.93457 A12 1.92159 -0.00000 0.00000 -0.00000 -0.00000 1.92159 A13 1.90890 0.00000 0.00000 0.00000 0.00000 1.90890 A14 1.92697 0.00000 0.00000 -0.00000 -0.00000 1.92697 A15 1.94085 0.00000 0.00000 0.00000 0.00000 1.94085 A16 1.95017 -0.00000 0.00000 -0.00000 -0.00000 1.95017 A17 1.85281 -0.00000 0.00000 -0.00000 -0.00000 1.85281 A18 1.92624 -0.00000 0.00000 0.00000 0.00000 1.92624 A19 1.90962 -0.00000 0.00000 0.00000 0.00000 1.90962 A20 1.88146 0.00000 0.00000 -0.00000 -0.00000 1.88146 A21 1.93345 0.00000 0.00000 0.00000 0.00000 1.93345 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.88207 -0.00000 0.00000 -0.00000 -0.00000 1.88207 A24 1.88996 -0.00000 0.00000 -0.00000 -0.00000 1.88996 A25 1.94807 0.00000 0.00000 0.00000 0.00000 1.94807 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 2.14242 0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10964 -0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03112 -0.00000 0.00000 -0.00000 -0.00000 2.03112 A30 1.91557 -0.00000 0.00000 0.00000 0.00000 1.91557 A31 1.92868 0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.92156 0.00000 0.00000 0.00000 0.00000 1.92156 A33 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A34 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A35 1.89581 -0.00000 0.00000 -0.00000 -0.00000 1.89581 A36 1.98252 0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.11568 -0.00000 0.00000 -0.00000 -0.00000 2.11568 A38 2.18485 0.00000 0.00000 0.00000 0.00000 2.18485 A39 2.07904 0.00000 0.00000 -0.00000 -0.00000 2.07904 A40 2.04288 -0.00000 0.00000 0.00000 0.00000 2.04288 A41 2.16124 0.00000 0.00000 0.00000 0.00000 2.16124 A42 2.12988 -0.00000 0.00000 0.00000 0.00000 2.12988 A43 2.05460 0.00000 0.00000 0.00000 0.00000 2.05460 A44 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A45 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A46 2.07225 0.00000 0.00000 -0.00000 -0.00000 2.07225 A47 2.21295 0.00000 0.00000 0.00000 0.00000 2.21295 A48 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 A49 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A50 2.12310 -0.00000 0.00000 -0.00000 -0.00000 2.12310 A51 2.07022 0.00000 0.00000 -0.00000 -0.00000 2.07022 A52 2.12478 -0.00000 0.00000 0.00000 0.00000 2.12478 A53 2.08819 0.00000 0.00000 -0.00000 -0.00000 2.08819 A54 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A55 2.13881 0.00000 0.00000 0.00000 0.00000 2.13881 A56 2.21431 0.00000 0.00000 -0.00000 -0.00000 2.21431 A57 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A58 2.11008 -0.00000 0.00000 -0.00000 -0.00000 2.11008 A59 2.24482 -0.00000 0.00000 0.00000 0.00000 2.24482 A60 2.06986 -0.00000 0.00000 -0.00000 -0.00000 2.06986 A61 2.08597 -0.00000 0.00000 -0.00000 -0.00000 2.08597 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12770 0.00000 0.00000 0.00000 0.00000 2.12770 A64 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 A65 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A66 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A67 2.12239 -0.00000 0.00000 -0.00000 -0.00000 2.12239 A68 2.15361 -0.00000 0.00000 0.00000 0.00000 2.15361 A69 2.11041 -0.00000 0.00000 0.00000 0.00000 2.11041 A70 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A71 2.07462 0.00000 0.00000 -0.00000 -0.00000 2.07462 A72 2.10779 -0.00000 0.00000 0.00000 0.00000 2.10779 A73 2.07152 0.00000 0.00000 -0.00000 -0.00000 2.07152 A74 2.10387 0.00000 0.00000 -0.00000 -0.00000 2.10387 A75 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A76 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A77 2.08811 0.00000 0.00000 0.00000 0.00000 2.08811 A78 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A79 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A80 2.08758 0.00000 0.00000 0.00000 0.00000 2.08758 A81 2.08666 0.00000 0.00000 -0.00000 -0.00000 2.08666 A82 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A83 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A84 3.14030 -0.00000 0.00000 0.00000 0.00000 3.14030 A85 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14095 D1 0.00478 0.00000 0.00000 0.00000 0.00000 0.00478 D2 -3.12032 0.00000 0.00000 0.00000 0.00000 -3.12032 D3 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D4 3.12789 -0.00000 0.00000 0.00000 0.00000 3.12789 D5 -2.82288 0.00000 0.00000 -0.00000 -0.00000 -2.82288 D6 -0.74459 -0.00000 0.00000 -0.00000 -0.00000 -0.74459 D7 1.37660 -0.00000 0.00000 -0.00000 -0.00000 1.37660 D8 3.02503 0.00000 0.00000 0.00000 0.00000 3.02503 D9 0.01483 0.00000 0.00000 0.00000 0.00000 0.01483 D10 -1.03490 0.00000 0.00000 0.00000 0.00000 -1.03490 D11 1.04090 0.00000 0.00000 0.00000 0.00000 1.04090 D12 3.11181 -0.00000 0.00000 0.00000 0.00000 3.11181 D13 1.94404 0.00000 0.00000 0.00000 0.00000 1.94404 D14 -2.26335 -0.00000 0.00000 0.00000 0.00000 -2.26335 D15 -0.19243 -0.00000 0.00000 0.00000 0.00000 -0.19243 D16 -0.02151 -0.00000 0.00000 -0.00000 -0.00000 -0.02151 D17 3.12095 -0.00000 0.00000 -0.00000 -0.00000 3.12095 D18 -3.01383 -0.00000 0.00000 -0.00000 -0.00000 -3.01383 D19 0.12863 -0.00000 0.00000 -0.00000 -0.00000 0.12863 D20 -0.00314 -0.00000 0.00000 -0.00000 -0.00000 -0.00314 D21 3.12119 -0.00000 0.00000 -0.00000 -0.00000 3.12119 D22 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.12845 0.00000 0.00000 -0.00000 -0.00000 -3.12845 D24 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D25 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D26 0.01768 0.00000 0.00000 0.00000 0.00000 0.01768 D27 -3.12482 0.00000 0.00000 0.00000 0.00000 -3.12482 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 3.13996 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3.13604 D84 -0.00655 0.00000 0.00000 -0.00000 -0.00000 -0.00655 D85 0.00447 0.00000 0.00000 0.00000 0.00000 0.00447 D86 -3.12756 0.00000 0.00000 -0.00000 -0.00000 -3.12756 D87 3.13072 0.00000 0.00000 0.00000 0.00000 3.13072 D88 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D89 -2.98439 -0.00000 0.00000 -0.00002 -0.00002 -2.98441 D90 0.16074 -0.00000 0.00000 -0.00002 -0.00002 0.16071 D91 0.17313 -0.00000 0.00000 -0.00002 -0.00002 0.17310 D92 -2.96493 -0.00000 0.00000 -0.00002 -0.00002 -2.96496 D93 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D94 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D95 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D96 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D97 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00050 D100 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D101 -3.13003 0.00000 0.00000 -0.00000 -0.00000 -3.13003 D102 0.02461 -0.00000 0.00000 -0.00000 -0.00000 0.02461 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00805 D104 -3.12049 -0.00000 0.00000 -0.00000 -0.00000 -3.12049 D105 3.13125 0.00000 0.00000 0.00000 0.00000 3.13125 D106 -0.00738 -0.00000 0.00000 0.00000 0.00000 -0.00738 D107 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D108 3.13763 -0.00000 0.00000 0.00000 0.00000 3.13763 D109 -0.00369 -0.00000 0.00000 -0.00000 -0.00000 -0.00369 D110 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D111 3.12502 0.00000 0.00000 0.00000 0.00000 3.12503 D112 -0.01060 0.00000 0.00000 0.00000 0.00000 -0.01060 D113 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D114 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D115 3.14004 0.00000 0.00000 -0.00000 -0.00000 3.14004 D116 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D117 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D120 -0.00520 -0.00000 0.00000 0.00000 0.00000 -0.00520 D121 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D122 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D123 -3.14013 0.00000 0.00000 -0.00000 -0.00000 -3.14013 D124 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.971952D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726733 -1.696079 2.611545 2 9 0 -3.550291 -0.946006 1.778959 3 9 0 -7.014193 -0.940450 -1.395182 4 8 0 -0.806509 0.243646 -1.275543 5 7 0 -2.093888 2.005850 0.741662 6 7 0 1.552140 -1.086230 0.246662 7 7 0 -1.822050 2.737742 -0.374447 8 7 0 -3.647225 3.560726 0.687949 9 7 0 8.631056 0.996775 -1.681574 10 6 0 -1.513122 -0.230164 -0.148066 11 6 0 -0.883780 -1.608458 0.252378 12 6 0 -1.344789 0.791169 1.011879 13 6 0 -3.002321 -0.426039 -0.478206 14 6 0 -0.802562 -2.554615 -0.956243 15 6 0 0.477040 -1.439884 0.879110 16 6 0 -3.950584 -0.773467 0.486203 17 6 0 -3.475571 -0.263001 -1.784828 18 6 0 2.650405 -0.987592 1.082684 19 6 0 -5.298683 -0.951645 0.214362 20 6 0 -4.820521 -0.432748 -2.110812 21 6 0 -3.192085 2.505230 1.346531 22 6 0 2.390507 -1.278496 2.401071 23 6 0 -5.711950 -0.773835 -1.101225 24 6 0 3.943079 -0.577631 0.508042 25 6 0 -2.781325 3.656173 -0.355293 26 6 0 5.136624 -0.633770 1.248536 27 6 0 3.992037 -0.111587 -0.817624 28 6 0 6.341467 -0.229400 0.690878 29 6 0 5.193321 0.293848 -1.384201 30 6 0 6.379599 0.240175 -0.633537 31 6 0 7.621583 0.657530 -1.212643 32 1 0 -1.548854 -2.039088 1.007436 33 1 0 -0.285963 1.042074 1.096290 34 1 0 -1.698039 0.385155 1.958120 35 1 0 -0.129969 -2.137548 -1.706190 36 1 0 -1.790835 -2.691610 -1.402273 37 1 0 -0.422042 -3.530776 -0.644212 38 1 0 -0.983310 1.201840 -1.348073 39 1 0 -2.756958 -0.002099 -2.552055 40 1 0 -5.996920 -1.216291 0.998196 41 1 0 -5.182003 -0.304744 -3.124329 42 1 0 -3.608866 2.072024 2.244796 43 1 0 3.068834 -1.262410 3.241281 44 1 0 -2.849771 4.419787 -1.117326 45 1 0 5.130175 -1.007809 2.267052 46 1 0 3.072246 -0.071940 -1.389490 47 1 0 7.257742 -0.278295 1.269269 48 1 0 5.221988 0.654777 -2.406740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421397 0.000000 3 F 8.749102 4.698279 0.000000 4 O 4.606823 4.274763 6.320739 0.000000 5 N 5.015640 3.451166 6.120146 2.971838 0.000000 6 N 2.577961 5.329391 8.723472 3.106269 4.806194 7 N 5.922095 4.603691 6.444327 2.839685 1.362079 8 N 7.103924 4.637924 5.994706 4.788318 2.198495 9 N 9.389390 12.811514 15.767329 9.476270 11.041500 10 C 3.844647 2.894118 5.685208 1.412445 2.475613 11 C 2.857814 3.143179 6.382998 2.402250 3.842783 12 C 3.610615 2.910400 6.398014 2.412846 1.452452 13 C 5.006537 2.380217 4.147359 2.430188 2.868346 14 C 3.975543 4.197496 6.432927 2.816421 5.034703 15 C 1.768987 4.156085 7.844770 3.020646 4.301354 16 C 5.219731 1.364266 3.599055 3.744793 3.352191 17 C 6.248293 3.629416 3.623895 2.764046 3.666044 18 C 2.557320 6.239805 9.977299 4.362045 5.620081 19 C 6.527351 2.346246 2.352389 4.881410 4.392668 20 C 7.393828 4.123983 2.362644 4.155415 4.638738 21 C 5.882889 3.496618 5.830799 4.204879 1.349549 22 C 1.728241 5.982529 10.147620 5.104441 5.800893 23 C 7.489448 3.605256 1.345366 5.012883 4.920696 24 C 4.002566 7.609306 11.127251 5.139481 6.570687 25 C 7.053737 5.130926 6.334626 4.048716 2.097486 26 C 4.736394 8.708693 12.438877 6.516262 7.713937 27 C 4.993198 8.020301 11.052497 4.833418 6.629736 28 C 6.112719 9.977190 13.536281 7.428603 8.726634 29 C 6.314760 9.380489 12.269760 6.001024 7.781623 30 C 6.799597 10.287365 13.467280 7.214730 8.764061 31 C 8.228174 11.676121 14.723886 8.438483 10.001383 32 H 2.805195 2.407452 6.070380 3.312694 4.090136 33 H 3.289229 3.882568 7.443582 2.556178 2.079235 34 H 3.261597 2.287997 6.423657 3.357295 2.064732 35 H 4.423989 5.026395 6.994449 2.512618 5.197760 36 H 4.841484 4.032748 5.509091 3.098497 5.172468 37 H 3.909700 4.726387 7.122513 3.846122 5.947263 38 H 5.196225 4.580498 6.400248 0.977065 2.499361 39 H 6.455110 4.503113 4.510312 2.343955 3.914089 40 H 6.931134 2.582371 2.615185 5.851639 5.067708 41 H 8.351601 5.207297 2.598267 4.781599 5.460878 42 H 5.755913 3.054332 5.824147 4.856847 2.135169 43 H 2.463752 6.786112 11.102607 6.139071 6.601766 44 H 8.006228 6.137666 6.793509 4.651893 3.139155 45 H 4.470200 8.694398 12.684722 7.025691 7.974713 46 H 4.914014 7.393312 10.123764 3.893240 5.962211 47 H 6.816590 10.840628 14.533613 8.472346 9.640990 48 H 7.135617 9.850658 12.381120 6.147472 8.078358 6 7 8 9 10 6 N 0.000000 7 N 5.137479 0.000000 8 N 6.987298 2.266551 0.000000 9 N 7.626798 10.677404 12.764978 0.000000 10 C 3.206944 2.992515 4.429917 10.332538 0.000000 11 C 2.491277 4.490291 5.877654 10.052835 1.567202 12 C 3.535871 2.436970 3.616156 10.335107 1.554647 13 C 4.658798 3.378360 4.203584 11.781678 1.537880 14 C 3.024526 5.420966 6.942108 10.106019 2.561468 15 C 1.296496 4.930494 6.484767 8.887203 2.545439 16 C 5.516808 4.195231 4.349478 12.889169 2.576568 17 C 5.484755 3.705099 4.556861 12.172432 2.555636 18 C 1.383780 6.000349 7.778378 6.880916 4.407198 19 C 6.852221 5.103454 4.828364 14.192552 3.870706 20 C 6.826092 4.696573 5.015727 13.534130 3.851273 21 C 6.051112 2.211972 1.324747 12.297622 3.540496 22 C 2.319763 6.448201 7.925091 7.796749 4.778642 23 C 7.394687 5.290624 5.123735 14.463529 4.339844 24 C 2.458370 6.708740 8.647027 5.408354 5.506481 25 C 6.452260 1.328192 1.359134 11.792958 4.093275 26 C 3.749266 7.900905 9.750080 4.843064 6.806799 27 C 2.834737 6.489891 8.608772 4.847202 5.546994 28 C 4.885605 8.751106 10.683587 3.517705 7.899265 29 C 4.221673 7.497176 9.649950 3.521442 6.839517 30 C 5.083154 8.577412 10.644697 2.596129 7.921612 31 C 6.481390 9.706290 11.790964 1.163622 9.239273 32 H 3.332098 4.980194 5.988585 10.958001 2.146781 33 H 2.937714 2.719912 4.220004 9.339797 2.161695 34 H 3.956984 3.315254 3.936612 10.968666 2.202006 35 H 2.783594 5.329646 7.111492 9.304844 2.824709 36 H 4.058536 5.525872 6.848862 11.058842 2.776486 37 H 3.266016 6.428616 7.903534 10.175137 3.511503 38 H 3.769211 2.002605 4.099533 9.622334 1.941996 39 H 5.251332 3.622535 4.897339 11.464830 2.716304 40 H 7.587492 5.911689 5.332656 15.035176 4.731894 41 H 7.571195 5.301685 5.641885 13.949053 4.724870 42 H 6.372056 3.239803 2.154409 12.899156 3.926577 43 H 3.361420 7.279797 8.653762 7.763808 5.792023 44 H 7.180077 2.106504 2.152426 11.993530 4.934383 45 H 4.109800 8.327070 10.020371 5.645012 7.111323 46 H 2.452855 5.734000 7.916016 5.668141 4.753079 47 H 5.852553 9.707775 11.575592 3.495606 8.884774 48 H 4.851745 7.621511 9.832831 3.502081 7.158661 11 12 13 14 15 11 C 0.000000 12 C 2.558824 0.000000 13 C 2.533789 2.539559 0.000000 14 C 1.537067 3.919411 3.098111 0.000000 15 C 1.507661 2.883451 3.869902 2.499706 0.000000 16 C 3.187032 3.084573 1.396422 3.893993 4.494702 17 C 3.560596 3.670568 1.399217 3.617046 4.909659 18 C 3.683116 4.373852 5.891098 4.305319 2.229243 19 C 4.463655 4.393940 2.455441 4.914766 5.834316 20 C 4.739714 4.830101 2.443624 4.688213 6.165883 21 C 4.842300 2.542144 3.458036 6.051001 5.407854 22 C 3.930230 4.490635 6.172480 4.805801 2.450258 23 C 5.083312 5.097699 2.802000 5.224393 6.532147 24 C 4.942321 5.485346 7.016712 5.345438 3.590905 25 C 5.629057 3.484400 4.090037 6.546032 6.173370 26 C 6.179612 6.640420 8.322693 6.620017 4.743207 27 C 5.211441 5.713472 7.009645 5.382916 4.122921 28 C 7.368736 7.760357 9.418694 7.691344 5.991010 29 C 6.574824 6.981075 8.276932 6.651880 5.511053 30 C 7.547115 7.916890 9.406826 7.713522 6.320672 31 C 8.923127 9.239167 10.704245 9.019415 7.734279 32 H 1.094476 2.837607 2.630898 2.163044 2.116544 33 H 2.845152 1.091417 3.465976 4.173240 2.605658 34 H 2.747193 1.088579 2.880082 4.235285 3.037433 35 H 2.164292 4.176251 3.561968 1.090297 2.745719 36 H 2.175738 4.261083 2.730276 1.092883 3.451779 37 H 2.170802 4.719460 4.040394 1.093183 2.738738 38 H 3.235603 2.422538 2.735519 3.781157 3.751223 39 H 3.735510 3.914731 2.130910 3.589096 4.929388 40 H 5.182108 5.066795 3.431018 5.708966 6.478915 41 H 5.619302 5.747474 3.430408 5.379779 7.024304 42 H 4.994174 2.878666 3.744724 6.287112 5.558168 43 H 4.967539 5.354203 7.168893 5.854632 3.511231 44 H 6.486984 4.468261 4.890172 7.270440 7.027744 45 H 6.370820 6.836442 8.603045 6.926732 4.874909 46 H 4.550468 5.101150 6.152738 4.622285 3.708491 47 H 8.311906 8.672575 10.408862 8.666202 6.890532 48 H 7.033743 7.404601 8.516259 6.978491 6.139946 16 17 18 19 20 16 C 0.000000 17 C 2.375668 0.000000 18 C 6.631342 6.802590 0.000000 19 C 1.386728 2.791904 7.996454 0.000000 20 C 2.759958 1.394263 8.143771 2.429882 0.000000 21 C 3.473520 4.189138 6.812056 4.203516 4.820450 22 C 6.643132 7.277626 1.374888 8.000760 8.548175 23 C 2.371147 2.393670 8.645469 1.390387 1.389335 24 C 7.896122 7.771268 1.472850 9.253988 9.147681 25 C 4.658004 4.229122 7.289446 5.281438 4.894838 26 C 9.120198 9.138307 2.516740 10.491243 10.510488 27 C 8.076093 7.531505 2.485665 9.385530 8.912724 28 C 10.308454 10.124449 3.788443 11.672266 11.510030 29 C 9.394071 8.695991 3.767496 10.685916 10.066426 30 C 10.440017 9.934939 4.284823 11.769521 11.317148 31 C 11.783416 11.149960 5.717304 13.098056 12.522035 32 H 2.764378 3.829290 4.329559 3.984058 4.796624 33 H 4.134954 4.491955 3.569592 5.466267 5.746548 34 H 2.929660 4.193970 4.643252 4.218100 5.193753 35 H 4.611335 3.835774 4.102523 5.640079 5.007129 36 H 3.451106 2.980407 5.366870 4.236270 3.844930 37 H 4.618571 4.615560 4.346250 5.583072 5.576317 38 H 4.008880 2.923675 4.889384 5.069629 4.240027 39 H 3.354216 1.083103 6.589545 3.874928 2.153705 40 H 2.155394 3.874428 8.650762 1.082575 3.415229 41 H 3.843441 2.169774 8.916942 3.402786 1.083638 42 H 3.362475 4.659182 7.063302 4.015061 5.168492 43 H 7.556570 8.312029 2.215886 8.903604 9.569491 44 H 5.545538 4.771340 8.020706 6.051682 5.330850 45 H 9.256702 9.541034 2.748162 10.629100 10.886355 46 H 7.302774 6.562522 2.669833 8.568470 7.933868 47 H 11.246554 11.159380 4.665348 12.618639 12.543255 48 H 9.723430 8.767931 4.635353 10.960624 10.105556 21 22 23 24 25 21 C 0.000000 22 C 6.825977 0.000000 23 C 4.805569 8.841412 0.000000 24 C 7.817778 2.546616 9.790190 0.000000 25 C 2.095137 7.661354 5.363763 7.993001 0.000000 26 C 8.901141 3.047157 11.101015 1.405714 9.147120 27 C 7.946251 3.779758 9.730692 1.406053 7.764548 28 C 9.939652 4.431190 12.198069 2.430423 9.970832 29 C 9.091872 4.965512 10.961065 2.429642 8.715438 30 C 10.033357 5.237180 12.143001 2.812229 9.781053 31 C 11.264936 6.646149 13.410605 4.244735 10.860360 32 H 4.844173 4.247267 4.835151 5.704961 5.984314 33 H 3.263279 3.775048 6.129268 4.566648 3.894540 34 H 2.664757 4.436231 5.178256 5.903549 4.150295 35 H 6.344371 4.894932 5.777907 4.891409 6.513204 36 H 6.043721 5.826314 4.375343 6.402810 6.509346 37 H 6.933221 4.717727 5.982700 5.394723 7.569804 38 H 3.720000 5.620568 5.130717 5.557067 3.200347 39 H 4.655643 7.256655 3.381192 7.388229 4.267238 40 H 4.673132 8.504167 2.164381 9.972549 5.992737 41 H 5.643077 9.424497 2.143324 9.825259 5.396265 42 H 1.080858 6.873346 4.870085 8.189559 3.155125 43 H 7.548794 1.079972 9.808070 2.950224 8.447022 44 H 3.138997 8.503532 5.930096 8.588296 1.080965 45 H 9.080133 2.756268 11.355690 2.165264 9.550982 46 H 7.305440 4.035950 8.816907 2.148185 7.016601 47 H 10.814475 5.096210 13.193851 3.414098 10.904225 48 H 9.397225 5.905072 11.103886 3.413267 8.790326 26 27 28 29 30 26 C 0.000000 27 C 2.419044 0.000000 28 C 1.387856 2.794508 0.000000 29 C 2.791952 1.388693 2.428575 0.000000 30 C 2.418876 2.420346 1.405712 1.404860 0.000000 31 C 3.728255 3.731111 2.459418 2.461332 1.432507 32 H 6.835837 6.143906 8.101379 7.524589 8.411194 33 H 5.677683 4.826519 6.760461 6.060959 6.932896 34 H 6.946534 6.350470 8.161938 7.659653 8.484452 35 H 6.223243 4.678141 7.160059 5.861124 7.012747 36 H 7.697479 6.359240 8.750890 7.595506 8.714488 37 H 6.547817 5.586145 7.643729 6.834298 7.777049 38 H 6.896770 5.173060 7.736803 6.243118 7.459745 39 H 8.783629 6.969159 9.661760 8.041045 9.338955 40 H 11.151583 10.212583 12.381607 11.540270 12.568296 41 H 11.211792 9.461565 12.138857 10.537254 11.839410 42 H 9.208553 8.480584 10.330554 9.685557 10.555089 43 H 2.939723 4.318728 4.275721 5.322637 5.313486 44 H 9.742600 8.211791 10.457696 9.043557 10.143198 45 H 1.085044 3.407902 2.134824 3.876847 3.395870 46 H 3.396541 1.083798 3.878212 2.152391 3.406973 47 H 2.150799 3.879142 1.084661 3.410291 2.158846 48 H 3.876685 2.150670 3.410314 1.084748 2.157825 31 32 33 34 35 31 C 0.000000 32 H 9.813125 0.000000 33 H 8.246717 3.331117 0.000000 34 H 9.848009 2.608258 1.779958 0.000000 35 H 8.254854 3.063772 4.241252 4.716995 0.000000 36 H 9.992313 2.508194 4.737916 4.557119 1.777028 37 H 9.086525 2.494550 4.894774 4.871839 1.776004 38 H 8.623156 4.046217 2.546906 3.479759 3.465249 39 H 10.485383 4.275373 4.528414 4.648974 3.489513 40 H 13.923457 4.523535 6.142057 4.686840 6.525607 41 H 12.981231 5.768814 6.602935 6.200424 5.558178 42 H 11.835442 4.761927 3.663543 2.564951 6.740439 43 H 6.652153 5.188095 4.600684 5.204234 5.956146 44 H 11.127126 6.922721 4.783530 5.202222 7.123393 45 H 4.592249 6.874561 5.908236 6.975693 6.688204 46 H 4.610843 5.565024 4.324083 5.845600 3.823770 47 H 2.677319 8.984714 7.660339 9.006703 8.178536 48 H 2.680286 8.047224 6.539017 8.186053 6.077112 36 37 38 39 40 36 H 0.000000 37 H 1.775514 0.000000 38 H 3.976680 4.817478 0.000000 39 H 3.080399 4.641471 2.458631 0.000000 40 H 5.062605 6.255686 6.040581 4.957409 0.000000 41 H 4.490282 6.262228 4.801448 2.509967 4.300026 42 H 6.268856 7.063539 4.534255 5.295046 4.250863 43 H 6.871796 5.694625 6.599589 8.312098 9.339243 44 H 7.195451 8.326413 3.727212 4.649747 6.793038 45 H 8.012459 6.757805 7.438170 9.297425 11.201148 46 H 5.523802 4.972829 4.251090 5.944414 9.447770 47 H 9.738479 8.556818 8.772470 10.722548 13.290576 48 H 7.834982 7.244338 6.318685 8.007258 11.872590 41 42 43 44 45 41 H 0.000000 42 H 6.078757 0.000000 43 H 10.464915 7.530148 0.000000 44 H 5.638135 4.170381 9.290571 0.000000 45 H 11.657715 9.265890 2.294138 10.227040 0.000000 46 H 8.437802 7.902017 4.781346 7.437740 4.298979 47 H 13.192865 11.160593 4.733314 11.398668 2.460549 48 H 10.472757 10.081139 6.341279 8.999510 4.961547 46 47 48 46 H 0.000000 47 H 4.962858 0.000000 48 H 2.486827 4.304412 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821136 0.0625687 0.0598405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5207198568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4619184441 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.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. SCF Done: E(RB3LYP) = -1795.48334084 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000239 0.000000327 0.000000320 2 9 -0.000000166 0.000000597 -0.000000037 3 9 -0.000000062 0.000000419 -0.000000209 4 8 0.000000019 -0.000000119 -0.000000084 5 7 0.000000046 0.000000308 -0.000000400 6 7 -0.000000076 -0.000000155 0.000000232 7 7 0.000000308 0.000000164 -0.000000564 8 7 0.000000296 0.000000301 -0.000000603 9 7 0.000000217 -0.000001112 0.000000222 10 6 -0.000000065 0.000000126 -0.000000055 11 6 -0.000000190 0.000000107 0.000000217 12 6 0.000000030 0.000000235 -0.000000214 13 6 -0.000000007 0.000000219 -0.000000197 14 6 -0.000000202 -0.000000039 0.000000326 15 6 -0.000000170 0.000000158 0.000000198 16 6 0.000000024 0.000000481 -0.000000056 17 6 0.000000111 0.000000024 -0.000000094 18 6 -0.000000123 -0.000000038 0.000000261 19 6 -0.000000107 0.000000502 -0.000000068 20 6 0.000000137 0.000000134 -0.000000169 21 6 0.000000152 0.000000517 -0.000000518 22 6 -0.000000262 0.000000124 0.000000298 23 6 0.000000002 0.000000386 -0.000000246 24 6 -0.000000086 -0.000000303 0.000000203 25 6 0.000000461 0.000000195 -0.000000794 26 6 -0.000000193 -0.000000304 0.000000379 27 6 0.000000052 -0.000000516 0.000000223 28 6 -0.000000034 -0.000000528 0.000000391 29 6 0.000000011 -0.000000700 0.000000178 30 6 0.000000057 -0.000000711 0.000000165 31 6 0.000000161 -0.000000790 0.000000260 32 1 -0.000000222 0.000000282 0.000000220 33 1 0.000000077 0.000000203 -0.000000181 34 1 -0.000000049 0.000000459 -0.000000169 35 1 -0.000000109 -0.000000272 0.000000333 36 1 -0.000000162 -0.000000057 0.000000321 37 1 -0.000000288 -0.000000065 0.000000507 38 1 0.000000204 -0.000000146 -0.000000216 39 1 0.000000100 -0.000000152 -0.000000111 40 1 -0.000000177 0.000000703 -0.000000090 41 1 0.000000135 -0.000000002 -0.000000204 42 1 0.000000123 0.000000717 -0.000000560 43 1 -0.000000267 0.000000206 0.000000331 44 1 0.000000464 0.000000114 -0.000000856 45 1 -0.000000181 -0.000000150 0.000000389 46 1 0.000000088 -0.000000491 0.000000167 47 1 -0.000000029 -0.000000500 0.000000405 48 1 0.000000190 -0.000000858 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001112 RMS 0.000000325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000030 Search for a local minimum. Step number 26 out of a maximum of 200 All quantities printed in internal units (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 26 DE= -7.73D-12 DEPred=-2.97D-12 R= 2.60D+00 Trust test= 2.60D+00 RLast= 4.76D-05 DXMaxT set to 1.01D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= -1 -1 1 0 0 0 Eigenvalues --- 0.00189 0.00234 0.00347 0.00413 0.00545 Eigenvalues --- 0.00688 0.00957 0.01073 0.01329 0.01463 Eigenvalues --- 0.01740 0.01851 0.01861 0.01988 0.02019 Eigenvalues --- 0.02082 0.02089 0.02101 0.02131 0.02135 Eigenvalues --- 0.02152 0.02161 0.02169 0.02178 0.02196 Eigenvalues --- 0.02201 0.02227 0.02238 0.02252 0.02342 Eigenvalues --- 0.02444 0.02711 0.02969 0.04293 0.04650 Eigenvalues --- 0.04807 0.04897 0.05435 0.05531 0.05613 Eigenvalues --- 0.05684 0.05928 0.06592 0.07090 0.07229 Eigenvalues --- 0.07677 0.08156 0.08761 0.09350 0.12229 Eigenvalues --- 0.13729 0.15064 0.15904 0.15938 0.15996 Eigenvalues --- 0.15998 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16020 0.16045 0.16235 0.17266 0.17749 Eigenvalues --- 0.18240 0.19090 0.20918 0.21619 0.22037 Eigenvalues --- 0.22950 0.23100 0.23520 0.23650 0.23911 Eigenvalues --- 0.24009 0.24471 0.24697 0.24891 0.24980 Eigenvalues --- 0.25065 0.25142 0.25485 0.25831 0.26073 Eigenvalues --- 0.26979 0.27652 0.29161 0.29614 0.31266 Eigenvalues --- 0.32036 0.32493 0.34028 0.34429 0.34474 Eigenvalues --- 0.34561 0.34673 0.34824 0.35012 0.35393 Eigenvalues --- 0.35417 0.35456 0.35511 0.35533 0.35620 Eigenvalues --- 0.35659 0.35841 0.35887 0.35973 0.36090 Eigenvalues --- 0.38042 0.40699 0.41168 0.41954 0.42466 Eigenvalues --- 0.43339 0.43698 0.44725 0.44786 0.45484 Eigenvalues --- 0.46114 0.46562 0.46600 0.47092 0.47359 Eigenvalues --- 0.47694 0.48149 0.48626 0.50214 0.51612 Eigenvalues --- 0.52582 0.53225 0.53997 0.55990 0.57382 Eigenvalues --- 0.61205 0.64423 1.25372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.11626359D-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= 1.88618606D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34290 0.00000 0.00000 0.00000 0.00000 3.34290 R2 3.26590 -0.00000 0.00000 0.00000 0.00000 3.26590 R3 2.57809 -0.00000 0.00000 0.00000 0.00000 2.57809 R4 2.54237 0.00000 0.00000 0.00000 0.00000 2.54237 R5 2.66913 -0.00000 0.00000 -0.00000 -0.00000 2.66913 R6 1.84638 -0.00000 0.00000 -0.00000 -0.00000 1.84638 R7 2.57396 0.00000 0.00000 0.00000 0.00000 2.57396 R8 2.74474 0.00000 0.00000 -0.00000 -0.00000 2.74474 R9 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R10 2.45002 0.00000 0.00000 -0.00000 -0.00000 2.45002 R11 2.61497 -0.00000 0.00000 -0.00000 -0.00000 2.61497 R12 2.50992 -0.00000 0.00000 -0.00000 -0.00000 2.50992 R13 2.50341 -0.00000 0.00000 -0.00000 -0.00000 2.50341 R14 2.56839 0.00000 0.00000 0.00000 0.00000 2.56839 R15 2.19893 0.00000 0.00000 0.00000 0.00000 2.19893 R16 2.96158 -0.00000 0.00000 -0.00000 -0.00000 2.96158 R17 2.93786 -0.00000 0.00000 -0.00000 -0.00000 2.93786 R18 2.90617 -0.00000 0.00000 -0.00000 -0.00000 2.90617 R19 2.90464 -0.00000 0.00000 0.00000 0.00000 2.90464 R20 2.84907 0.00000 0.00000 0.00000 0.00000 2.84907 R21 2.06826 -0.00000 0.00000 0.00000 0.00000 2.06826 R22 2.06248 0.00000 0.00000 0.00000 0.00000 2.06248 R23 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R24 2.63886 -0.00000 0.00000 -0.00000 -0.00000 2.63886 R25 2.64414 -0.00000 0.00000 -0.00000 -0.00000 2.64414 R26 2.06036 -0.00000 0.00000 -0.00000 -0.00000 2.06036 R27 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R30 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R31 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R32 2.59816 0.00000 0.00000 -0.00000 -0.00000 2.59816 R33 2.78328 -0.00000 0.00000 -0.00000 -0.00000 2.78328 R34 2.62745 0.00000 0.00000 0.00000 0.00000 2.62745 R35 2.04577 0.00000 0.00000 0.00000 0.00000 2.04577 R36 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R37 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R38 2.04252 -0.00000 0.00000 -0.00000 -0.00000 2.04252 R39 2.04085 -0.00000 0.00000 0.00000 0.00000 2.04085 R40 2.65642 0.00000 0.00000 -0.00000 -0.00000 2.65642 R41 2.65705 -0.00000 0.00000 -0.00000 -0.00000 2.65705 R42 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R43 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R44 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R45 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R46 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R47 2.65641 0.00000 0.00000 0.00000 0.00000 2.65641 R48 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R49 2.65480 0.00000 0.00000 0.00000 0.00000 2.65480 R50 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R51 2.70705 0.00000 0.00000 0.00000 0.00000 2.70705 A1 1.55242 0.00000 0.00000 -0.00000 -0.00000 1.55242 A2 1.87308 -0.00000 0.00000 0.00000 0.00000 1.87308 A3 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A4 1.90799 0.00000 0.00000 0.00000 0.00000 1.90799 A5 2.27282 -0.00000 0.00000 -0.00000 -0.00000 2.27282 A6 1.96369 -0.00000 0.00000 -0.00000 -0.00000 1.96369 A7 1.78811 -0.00000 0.00000 -0.00000 -0.00000 1.78811 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87348 0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.89762 -0.00000 0.00000 -0.00000 -0.00000 1.89762 A11 1.93457 -0.00000 0.00000 -0.00000 -0.00000 1.93457 A12 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A13 1.90890 -0.00000 0.00000 -0.00000 -0.00000 1.90890 A14 1.92697 -0.00000 0.00000 0.00000 0.00000 1.92697 A15 1.94085 -0.00000 0.00000 -0.00000 -0.00000 1.94085 A16 1.95017 0.00000 0.00000 0.00000 0.00000 1.95017 A17 1.85281 0.00000 0.00000 0.00000 0.00000 1.85281 A18 1.92624 -0.00000 0.00000 -0.00000 -0.00000 1.92624 A19 1.90962 0.00000 0.00000 -0.00000 -0.00000 1.90962 A20 1.88146 -0.00000 0.00000 0.00000 0.00000 1.88146 A21 1.93345 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.88207 0.00000 0.00000 0.00000 0.00000 1.88207 A24 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A25 1.94807 0.00000 0.00000 0.00000 0.00000 1.94807 A26 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03112 0.00000 0.00000 0.00000 0.00000 2.03112 A30 1.91557 -0.00000 0.00000 0.00000 0.00000 1.91557 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.92156 0.00000 0.00000 -0.00000 -0.00000 1.92156 A33 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A34 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A35 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.11568 -0.00000 0.00000 0.00000 0.00000 2.11568 A38 2.18485 0.00000 0.00000 0.00000 0.00000 2.18485 A39 2.07904 0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.771859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726734 -1.696073 2.611548 2 9 0 -3.550290 -0.945998 1.778962 3 9 0 -7.014193 -0.940457 -1.395179 4 8 0 -0.806511 0.243644 -1.275545 5 7 0 -2.093890 2.005852 0.741655 6 7 0 1.552140 -1.086228 0.246664 7 7 0 -1.822052 2.737742 -0.374455 8 7 0 -3.647229 3.560726 0.687938 9 7 0 8.631057 0.996776 -1.681571 10 6 0 -1.513122 -0.230163 -0.148066 11 6 0 -0.883780 -1.608456 0.252381 12 6 0 -1.344789 0.791173 1.011875 13 6 0 -3.002321 -0.426040 -0.478205 14 6 0 -0.802562 -2.554616 -0.956238 15 6 0 0.477041 -1.439880 0.879112 16 6 0 -3.950584 -0.773465 0.486206 17 6 0 -3.475571 -0.263007 -1.784828 18 6 0 2.650406 -0.987591 1.082685 19 6 0 -5.298682 -0.951645 0.214365 20 6 0 -4.820521 -0.432756 -2.110811 21 6 0 -3.192087 2.505232 1.346523 22 6 0 2.390508 -1.278494 2.401072 23 6 0 -5.711949 -0.773840 -1.101223 24 6 0 3.943080 -0.577632 0.508042 25 6 0 -2.781329 3.656172 -0.355304 26 6 0 5.136629 -0.633799 1.248527 27 6 0 3.992033 -0.111559 -0.817614 28 6 0 6.341472 -0.229429 0.690869 29 6 0 5.193317 0.293878 -1.384189 30 6 0 6.379599 0.240176 -0.633535 31 6 0 7.621584 0.657532 -1.212641 32 1 0 -1.548854 -2.039084 1.007441 33 1 0 -0.285963 1.042079 1.096285 34 1 0 -1.698038 0.385162 1.958118 35 1 0 -0.129966 -2.137552 -1.706185 36 1 0 -1.790834 -2.691610 -1.402268 37 1 0 -0.422044 -3.530776 -0.644204 38 1 0 -0.983312 1.201838 -1.348077 39 1 0 -2.756958 -0.002108 -2.552056 40 1 0 -5.996920 -1.216288 0.998200 41 1 0 -5.182003 -0.304756 -3.124329 42 1 0 -3.608868 2.072029 2.244789 43 1 0 3.068836 -1.262405 3.241282 44 1 0 -2.849776 4.419784 -1.117339 45 1 0 5.130184 -1.007864 2.267034 46 1 0 3.072239 -0.071891 -1.389472 47 1 0 7.257752 -0.278346 1.269253 48 1 0 5.221980 0.654829 -2.406721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421397 0.000000 3 F 8.749101 4.698279 0.000000 4 O 4.606826 4.274762 6.320738 0.000000 5 N 5.015643 3.451163 6.120145 2.971838 0.000000 6 N 2.577961 5.329390 8.723472 3.106270 4.806195 7 N 5.922098 4.603689 6.444327 2.839685 1.362079 8 N 7.103926 4.637919 5.994704 4.788317 2.198495 9 N 9.389389 12.811513 15.767331 9.476273 11.041501 10 C 3.844649 2.894118 5.685208 1.412445 2.475613 11 C 2.857814 3.143180 6.382997 2.402250 3.842783 12 C 3.610618 2.910399 6.398014 2.412846 1.452451 13 C 5.006537 2.380217 4.147358 2.430187 2.868345 14 C 3.975543 4.197497 6.432926 2.816421 5.034703 15 C 1.768987 4.156085 7.844769 3.020647 4.301354 16 C 5.219731 1.364266 3.599055 3.744793 3.352188 17 C 6.248293 3.629416 3.623895 2.764045 3.666044 18 C 2.557320 6.239805 9.977299 4.362048 5.620084 19 C 6.527351 2.346246 2.352389 4.881409 4.392666 20 C 7.393828 4.123983 2.362644 4.155413 4.638738 21 C 5.882892 3.496613 5.830798 4.204878 1.349549 22 C 1.728241 5.982530 10.147620 5.104444 5.800898 23 C 7.489448 3.605257 1.345366 5.012882 4.920695 24 C 4.002565 7.609306 11.127251 5.139484 6.570690 25 C 7.053740 5.130922 6.334625 4.048716 2.097486 26 C 4.736394 8.708697 12.438879 6.516269 7.713954 27 C 4.993197 8.020296 11.052496 4.833415 6.629722 28 C 6.112719 9.977193 13.536283 7.428610 8.726649 29 C 6.314759 9.380484 12.269760 6.001022 7.781610 30 C 6.799596 10.287364 13.467281 7.214733 8.764062 31 C 8.228173 11.676120 14.723888 8.438486 10.001384 32 H 2.805195 2.407453 6.070378 3.312694 4.090136 33 H 3.289234 3.882567 7.443582 2.556178 2.079235 34 H 3.261599 2.287996 6.423657 3.357294 2.064732 35 H 4.423987 5.026397 6.994451 2.512619 5.197760 36 H 4.841484 4.032750 5.509089 3.098494 5.172466 37 H 3.909699 4.726387 7.122510 3.846122 5.947262 38 H 5.196227 4.580497 6.400248 0.977064 2.499360 39 H 6.455110 4.503113 4.510312 2.343953 3.914090 40 H 6.931133 2.582371 2.615185 5.851638 5.067706 41 H 8.351600 5.207297 2.598268 4.781597 5.460878 42 H 5.755915 3.054327 5.824146 4.856846 2.135169 43 H 2.463752 6.786113 11.102608 6.139074 6.601771 44 H 8.006231 6.137663 6.793508 4.651893 3.139155 45 H 4.470200 8.694404 12.684724 7.025701 7.974741 46 H 4.914013 7.393303 10.123761 3.893230 5.962181 47 H 6.816590 10.840634 14.533616 8.472355 9.641013 48 H 7.135615 9.850651 12.381118 6.147466 8.078335 6 7 8 9 10 6 N 0.000000 7 N 5.137480 0.000000 8 N 6.987298 2.266551 0.000000 9 N 7.626798 10.677406 12.764979 0.000000 10 C 3.206944 2.992515 4.429916 10.332539 0.000000 11 C 2.491277 4.490291 5.877653 10.052836 1.567202 12 C 3.535871 2.436969 3.616156 10.335107 1.554647 13 C 4.658798 3.378360 4.203582 11.781679 1.537880 14 C 3.024526 5.420967 6.942107 10.106021 2.561468 15 C 1.296496 4.930495 6.484767 8.887203 2.545439 16 C 5.516808 4.195230 4.349474 12.889169 2.576567 17 C 5.484754 3.705101 4.556860 12.172434 2.555635 18 C 1.383780 6.000353 7.778381 6.880916 4.407200 19 C 6.852221 5.103454 4.828360 14.192553 3.870706 20 C 6.826091 4.696574 5.015726 13.534133 3.851272 21 C 6.051113 2.211972 1.324747 12.297622 3.540495 22 C 2.319763 6.448206 7.925096 7.796748 4.778644 23 C 7.394686 5.290624 5.123732 14.463530 4.339844 24 C 2.458370 6.708744 8.647031 5.408354 5.506483 25 C 6.452261 1.328192 1.359134 11.792960 4.093274 26 C 3.749264 7.900924 9.750100 4.843065 6.806804 27 C 2.834739 6.489876 8.608756 4.847202 5.546990 28 C 4.885604 8.751122 10.683606 3.517705 7.899270 29 C 4.221675 7.497162 9.649936 3.521442 6.839513 30 C 5.083154 8.577415 10.644699 2.596129 7.921612 31 C 6.481390 9.706291 11.790966 1.163622 9.239274 32 H 3.332098 4.980194 5.988583 10.958002 2.146781 33 H 2.937715 2.719911 4.220004 9.339795 2.161695 34 H 3.956983 3.315254 3.936612 10.968664 2.202006 35 H 2.783592 5.329648 7.111493 9.304845 2.824710 36 H 4.058535 5.525870 6.848859 11.058843 2.776485 37 H 3.266017 6.428616 7.903532 10.175141 3.511503 38 H 3.769212 2.002605 4.099532 9.622336 1.941996 39 H 5.251331 3.622537 4.897339 11.464833 2.716303 40 H 7.587492 5.911688 5.332652 15.035176 4.731893 41 H 7.571194 5.301686 5.641885 13.949056 4.724869 42 H 6.372056 3.239803 2.154408 12.899156 3.926575 43 H 3.361420 7.279802 8.653767 7.763805 5.792024 44 H 7.180079 2.106504 2.152426 11.993534 4.934383 45 H 4.109797 8.327100 10.020405 5.645013 7.111331 46 H 2.452859 5.733967 7.915983 5.668142 4.753069 47 H 5.852552 9.707801 11.575621 3.495607 8.884781 48 H 4.851748 7.621484 9.832803 3.502081 7.158654 11 12 13 14 15 11 C 0.000000 12 C 2.558824 0.000000 13 C 2.533788 2.539559 0.000000 14 C 1.537067 3.919411 3.098111 0.000000 15 C 1.507661 2.883451 3.869902 2.499705 0.000000 16 C 3.187032 3.084572 1.396422 3.893993 4.494702 17 C 3.560595 3.670568 1.399217 3.617044 4.909658 18 C 3.683116 4.373854 5.891098 4.305317 2.229243 19 C 4.463655 4.393940 2.455441 4.914766 5.834316 20 C 4.739713 4.830101 2.443624 4.688211 6.165882 21 C 4.842299 2.542144 3.458034 6.051000 5.407854 22 C 3.930230 4.490639 6.172481 4.805800 2.450258 23 C 5.083311 5.097699 2.802000 5.224392 6.532146 24 C 4.942321 5.485348 7.016713 5.345437 3.590904 25 C 5.629057 3.484400 4.090036 6.546031 6.173370 26 C 6.179610 6.640432 8.322697 6.620009 4.743206 27 C 5.211443 5.713461 7.009643 5.382925 4.122922 28 C 7.368735 7.760367 9.418698 7.691338 5.991009 29 C 6.574826 6.981065 8.276930 6.651888 5.511054 30 C 7.547116 7.916890 9.406827 7.713523 6.320671 31 C 8.923128 9.239166 10.704246 9.019417 7.734279 32 H 1.094476 2.837608 2.630897 2.163044 2.116545 33 H 2.845152 1.091417 3.465976 4.173240 2.605659 34 H 2.747192 1.088579 2.880082 4.235285 3.037432 35 H 2.164292 4.176251 3.561970 1.090297 2.745717 36 H 2.175738 4.261083 2.730275 1.092882 3.451779 37 H 2.170802 4.719460 4.040393 1.093183 2.738739 38 H 3.235603 2.422537 2.735518 3.781157 3.751223 39 H 3.735508 3.914731 2.130910 3.589094 4.929387 40 H 5.182108 5.066794 3.431018 5.708967 6.478915 41 H 5.619300 5.747474 3.430407 5.379776 7.024302 42 H 4.994173 2.878666 3.744722 6.287111 5.558167 43 H 4.967540 5.354207 7.168894 5.854631 3.511232 44 H 6.486983 4.468261 4.890171 7.270439 7.027744 45 H 6.370815 6.836464 8.603051 6.926716 4.874906 46 H 4.550472 5.101126 6.152731 4.622304 3.708493 47 H 8.311904 8.672591 10.408867 8.666191 6.890531 48 H 7.033746 7.404584 8.516254 6.978506 6.139948 16 17 18 19 20 16 C 0.000000 17 C 2.375668 0.000000 18 C 6.631342 6.802590 0.000000 19 C 1.386728 2.791904 7.996454 0.000000 20 C 2.759958 1.394263 8.143771 2.429882 0.000000 21 C 3.473516 4.189137 6.812059 4.203513 4.820449 22 C 6.643133 7.277627 1.374888 8.000761 8.548175 23 C 2.371147 2.393670 8.645469 1.390387 1.389335 24 C 7.896123 7.771269 1.472850 9.253989 9.147682 25 C 4.658001 4.229122 7.289450 5.281436 4.894838 26 C 9.120202 9.138310 2.516740 10.491246 10.510490 27 C 8.076090 7.531504 2.485665 9.385527 8.912723 28 C 10.308457 10.124452 3.788443 11.672269 11.510032 29 C 9.394068 8.695990 3.767496 10.685914 10.066425 30 C 10.440018 9.934940 4.284822 11.769521 11.317149 31 C 11.783417 11.149961 5.717304 13.098057 12.522037 32 H 2.764378 3.829288 4.329559 3.984057 4.796623 33 H 4.134953 4.491954 3.569595 5.466266 5.746548 34 H 2.929659 4.193970 4.643252 4.218100 5.193753 35 H 4.611337 3.835775 4.102520 5.640081 5.007130 36 H 3.451107 2.980403 5.366869 4.236270 3.844926 37 H 4.618570 4.615557 4.346249 5.583070 5.576313 38 H 4.008879 2.923675 4.889387 5.069629 4.240027 39 H 3.354216 1.083103 6.589545 3.874928 2.153705 40 H 2.155394 3.874428 8.650762 1.082575 3.415229 41 H 3.843441 2.169774 8.916942 3.402787 1.083638 42 H 3.362472 4.659181 7.063304 4.015058 5.168491 43 H 7.556571 8.312030 2.215885 8.903604 9.569492 44 H 5.545536 4.771341 8.020711 6.051680 5.330850 45 H 9.256707 9.541038 2.748161 10.629104 10.886358 46 H 7.302767 6.562518 2.669833 8.568464 7.933864 47 H 11.246559 11.159384 4.665348 12.618643 12.543259 48 H 9.723424 8.767928 4.635352 10.960620 10.105555 21 22 23 24 25 21 C 0.000000 22 C 6.825981 0.000000 23 C 4.805568 8.841412 0.000000 24 C 7.817782 2.546615 9.790190 0.000000 25 C 2.095137 7.661360 5.363761 7.993005 0.000000 26 C 8.901159 3.047158 11.101018 1.405714 9.147141 27 C 7.946236 3.779756 9.730690 1.406052 7.764532 28 C 9.939668 4.431190 12.198072 2.430423 9.970851 29 C 9.091858 4.965510 10.961064 2.429642 8.715423 30 C 10.033359 5.237179 12.143002 2.812229 9.781055 31 C 11.264937 6.646147 13.410606 4.244735 10.860362 32 H 4.844172 4.247267 4.835149 5.704961 5.984313 33 H 3.263279 3.775053 6.129268 4.566651 3.894540 34 H 2.664757 4.436233 5.178256 5.903550 4.150295 35 H 6.344372 4.894929 5.777908 4.891406 6.513205 36 H 6.043719 5.826313 4.375342 6.402809 6.509344 37 H 6.933220 4.717725 5.982697 5.394723 7.569803 38 H 3.719999 5.620572 5.130716 5.557070 3.200347 39 H 4.655643 7.256656 3.381192 7.388230 4.267239 40 H 4.673129 8.504168 2.164381 9.972549 5.992735 41 H 5.643077 9.424497 2.143325 9.825259 5.396266 42 H 1.080857 6.873350 4.870084 8.189561 3.155125 43 H 7.548799 1.079972 9.808070 2.950223 8.447027 44 H 3.138997 8.503538 5.930095 8.588301 1.080965 45 H 9.080164 2.756271 11.355693 2.165263 9.551016 46 H 7.305410 4.035948 8.816903 2.148185 7.016567 47 H 10.814500 5.096211 13.193855 3.414098 10.904254 48 H 9.397200 5.905070 11.103884 3.413267 8.790298 26 27 28 29 30 26 C 0.000000 27 C 2.419044 0.000000 28 C 1.387856 2.794509 0.000000 29 C 2.791952 1.388693 2.428575 0.000000 30 C 2.418877 2.420346 1.405713 1.404860 0.000000 31 C 3.728255 3.731111 2.459418 2.461332 1.432507 32 H 6.835834 6.143908 8.101377 7.524591 8.411194 33 H 5.677698 4.826504 6.760473 6.060946 6.932896 34 H 6.946544 6.350459 8.161946 7.659642 8.484451 35 H 6.223233 4.678150 7.160050 5.861132 7.012746 36 H 7.697470 6.359248 8.750884 7.595514 8.714488 37 H 6.547805 5.586161 7.643720 6.834313 7.777052 38 H 6.896782 5.173052 7.736814 6.243111 7.459747 39 H 8.783632 6.969157 9.661764 8.041044 9.338957 40 H 11.151586 10.212580 12.381610 11.540268 12.568296 41 H 11.211794 9.461565 12.138859 10.537254 11.839411 42 H 9.208570 8.480570 10.330568 9.685544 10.555089 43 H 2.939725 4.318723 4.275721 5.322633 5.313483 44 H 9.742622 8.211775 10.457717 9.043542 10.143202 45 H 1.085044 3.407902 2.134824 3.876847 3.395871 46 H 3.396541 1.083798 3.878212 2.152391 3.406973 47 H 2.150799 3.879143 1.084661 3.410291 2.158846 48 H 3.876685 2.150670 3.410314 1.084748 2.157825 31 32 33 34 35 31 C 0.000000 32 H 9.813126 0.000000 33 H 8.246716 3.331118 0.000000 34 H 9.848007 2.608258 1.779958 0.000000 35 H 8.254854 3.063772 4.241252 4.716995 0.000000 36 H 9.992314 2.508195 4.737915 4.557119 1.777028 37 H 9.086529 2.494549 4.894775 4.871838 1.776003 38 H 8.623158 4.046217 2.546904 3.479758 3.465251 39 H 10.485385 4.275372 4.528414 4.648974 3.489514 40 H 13.923458 4.523535 6.142057 4.686840 6.525609 41 H 12.981233 5.768812 6.602935 6.200425 5.558179 42 H 11.835442 4.761926 3.663544 2.564951 6.740439 43 H 6.652150 5.188096 4.600689 5.204236 5.956144 44 H 11.127129 6.922721 4.783530 5.202222 7.123395 45 H 4.592249 6.874557 5.908262 6.975712 6.688186 46 H 4.610843 5.565028 4.324054 5.845579 3.823791 47 H 2.677319 8.984712 7.660358 9.006716 8.178524 48 H 2.680286 8.047227 6.538995 8.186036 6.077127 36 37 38 39 40 36 H 0.000000 37 H 1.775514 0.000000 38 H 3.976678 4.817478 0.000000 39 H 3.080394 4.641468 2.458632 0.000000 40 H 5.062606 6.255685 6.040581 4.957409 0.000000 41 H 4.490278 6.262223 4.801448 2.509967 4.300026 42 H 6.268854 7.063537 4.534254 5.295046 4.250859 43 H 6.871796 5.694625 6.599592 8.312099 9.339244 44 H 7.195448 8.326413 3.727211 4.649748 6.793036 45 H 8.012444 6.757782 7.438187 9.297428 11.201152 46 H 5.523818 4.972858 4.251069 5.944410 9.447765 47 H 9.738469 8.556803 8.772485 10.722552 13.290580 48 H 7.834995 7.244361 6.318671 8.007256 11.872586 41 42 43 44 45 41 H 0.000000 42 H 6.078757 0.000000 43 H 10.464915 7.530152 0.000000 44 H 5.638136 4.170381 9.290577 0.000000 45 H 11.657716 9.265919 2.294146 10.227076 0.000000 46 H 8.437799 7.901989 4.781341 7.437705 4.298979 47 H 13.192868 11.160616 4.733316 11.398700 2.460550 48 H 10.472757 10.081115 6.341274 8.999480 4.961548 46 47 48 46 H 0.000000 47 H 4.962859 0.000000 48 H 2.486827 4.304412 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821137 0.0625687 0.0598405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5207547274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4619533054 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48334084 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000267 0.000000321 0.000000235 2 9 -0.000000196 0.000000589 -0.000000030 3 9 0.000000069 0.000000465 -0.000000191 4 8 0.000000249 -0.000000232 -0.000000127 5 7 0.000000329 0.000000278 -0.000000271 6 7 -0.000000166 -0.000000054 0.000000193 7 7 0.000000272 0.000000107 -0.000000635 8 7 0.000000416 0.000000510 -0.000000775 9 7 0.000000085 -0.000001098 0.000000301 10 6 -0.000000023 0.000000101 -0.000000061 11 6 -0.000000124 0.000000134 0.000000177 12 6 0.000000103 0.000000215 -0.000000131 13 6 0.000000101 0.000000184 0.000000060 14 6 -0.000000158 -0.000000072 0.000000417 15 6 -0.000000190 0.000000034 0.000000252 16 6 -0.000000306 0.000000387 -0.000000063 17 6 -0.000000031 0.000000082 -0.000000297 18 6 -0.000000103 -0.000000154 0.000000262 19 6 -0.000000077 0.000000552 -0.000000180 20 6 -0.000000049 0.000000093 -0.000000138 21 6 0.000000054 0.000000584 -0.000000694 22 6 -0.000000253 0.000000155 0.000000364 23 6 0.000000004 0.000000309 -0.000000084 24 6 -0.000000044 -0.000000318 0.000000397 25 6 0.000000158 0.000000246 -0.000000591 26 6 -0.000000010 -0.000000275 0.000000329 27 6 -0.000000029 -0.000000495 0.000000159 28 6 -0.000000095 -0.000000490 0.000000343 29 6 0.000000175 -0.000000691 0.000000131 30 6 0.000000094 -0.000000723 0.000000386 31 6 0.000000282 -0.000000859 0.000000157 32 1 -0.000000232 0.000000316 0.000000218 33 1 0.000000063 0.000000205 -0.000000192 34 1 -0.000000052 0.000000453 -0.000000146 35 1 -0.000000098 -0.000000221 0.000000277 36 1 -0.000000203 -0.000000066 0.000000300 37 1 -0.000000288 -0.000000079 0.000000510 38 1 0.000000163 -0.000000060 -0.000000241 39 1 0.000000178 -0.000000134 -0.000000172 40 1 -0.000000111 0.000000724 -0.000000160 41 1 0.000000120 -0.000000002 -0.000000219 42 1 0.000000084 0.000000654 -0.000000497 43 1 -0.000000270 0.000000216 0.000000339 44 1 0.000000507 0.000000065 -0.000000812 45 1 -0.000000204 -0.000000109 0.000000376 46 1 0.000000000 -0.000000518 0.000000091 47 1 -0.000000109 -0.000000474 0.000000360 48 1 0.000000182 -0.000000856 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001098 RMS 0.000000329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000047 Search for a local minimum. Step number 27 out of a maximum of 200 All quantities printed in internal units (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 23 24 26 27 DE= 1.64D-11 DEPred=-3.77D-12 R=-4.34D+00 Trust test=-4.34D+00 RLast= 5.26D-05 DXMaxT set to 5.04D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00224 0.00274 0.00344 0.00469 0.00559 Eigenvalues --- 0.00696 0.00949 0.01065 0.01443 0.01475 Eigenvalues --- 0.01735 0.01856 0.01880 0.01972 0.02008 Eigenvalues --- 0.02082 0.02090 0.02105 0.02132 0.02143 Eigenvalues --- 0.02153 0.02160 0.02171 0.02193 0.02195 Eigenvalues --- 0.02209 0.02227 0.02238 0.02276 0.02349 Eigenvalues --- 0.02455 0.02735 0.03056 0.04274 0.04567 Eigenvalues --- 0.04807 0.04907 0.05140 0.05490 0.05615 Eigenvalues --- 0.05680 0.05931 0.06670 0.06979 0.07213 Eigenvalues --- 0.07800 0.08058 0.08572 0.09351 0.12085 Eigenvalues --- 0.12996 0.15053 0.15822 0.15939 0.15997 Eigenvalues --- 0.15999 0.16002 0.16002 0.16008 0.16024 Eigenvalues --- 0.16036 0.16050 0.16240 0.17249 0.17782 Eigenvalues --- 0.18287 0.19165 0.20748 0.21514 0.22039 Eigenvalues --- 0.22705 0.22965 0.23499 0.23727 0.23905 Eigenvalues --- 0.23968 0.24520 0.24731 0.24909 0.24980 Eigenvalues --- 0.25050 0.25094 0.25570 0.25861 0.26204 Eigenvalues --- 0.26778 0.27546 0.29229 0.29603 0.31295 Eigenvalues --- 0.32005 0.32442 0.34117 0.34425 0.34482 Eigenvalues --- 0.34590 0.34681 0.34811 0.35009 0.35397 Eigenvalues --- 0.35419 0.35472 0.35516 0.35603 0.35617 Eigenvalues --- 0.35785 0.35858 0.35894 0.36029 0.36237 Eigenvalues --- 0.37977 0.40455 0.41041 0.42084 0.42745 Eigenvalues --- 0.43526 0.44253 0.44755 0.44798 0.45980 Eigenvalues --- 0.46491 0.46545 0.46846 0.47289 0.47642 Eigenvalues --- 0.48124 0.48497 0.49056 0.51142 0.51558 Eigenvalues --- 0.52944 0.53140 0.54106 0.56366 0.57947 Eigenvalues --- 0.61087 0.64144 1.25600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.97633132D-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= 2.23988351D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34290 -0.00000 0.00000 -0.00000 -0.00000 3.34290 R2 3.26590 0.00000 0.00000 -0.00000 -0.00000 3.26590 R3 2.57809 -0.00000 0.00000 -0.00000 -0.00000 2.57809 R4 2.54237 -0.00000 0.00000 -0.00000 -0.00000 2.54237 R5 2.66913 0.00000 0.00000 0.00000 0.00000 2.66913 R6 1.84638 0.00000 0.00000 0.00000 0.00000 1.84638 R7 2.57396 0.00000 0.00000 0.00000 0.00000 2.57396 R8 2.74474 0.00000 0.00000 0.00000 0.00000 2.74474 R9 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R10 2.45002 0.00000 0.00000 0.00000 0.00000 2.45002 R11 2.61497 0.00000 0.00000 0.00000 0.00000 2.61497 R12 2.50992 0.00000 0.00000 0.00000 0.00000 2.50992 R13 2.50341 -0.00000 0.00000 0.00000 0.00000 2.50341 R14 2.56839 -0.00000 0.00000 -0.00000 -0.00000 2.56839 R15 2.19893 -0.00000 0.00000 -0.00000 -0.00000 2.19893 R16 2.96158 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00520 D121 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D122 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D123 -3.14013 0.00000 0.00000 -0.00000 -0.00000 -3.14013 D124 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 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 0.000009 0.000004 NO Predicted change in Energy=-2.973919D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726734 -1.696076 2.611547 2 9 0 -3.550291 -0.946003 1.778961 3 9 0 -7.014193 -0.940453 -1.395180 4 8 0 -0.806510 0.243645 -1.275544 5 7 0 -2.093889 2.005851 0.741659 6 7 0 1.552140 -1.086228 0.246663 7 7 0 -1.822051 2.737742 -0.374450 8 7 0 -3.647227 3.560726 0.687944 9 7 0 8.631057 0.996774 -1.681573 10 6 0 -1.513122 -0.230163 -0.148066 11 6 0 -0.883780 -1.608457 0.252380 12 6 0 -1.344789 0.791171 1.011877 13 6 0 -3.002321 -0.426040 -0.478205 14 6 0 -0.802562 -2.554615 -0.956241 15 6 0 0.477040 -1.439882 0.879111 16 6 0 -3.950584 -0.773466 0.486205 17 6 0 -3.475571 -0.263004 -1.784828 18 6 0 2.650405 -0.987591 1.082684 19 6 0 -5.298683 -0.951645 0.214364 20 6 0 -4.820521 -0.432751 -2.110811 21 6 0 -3.192086 2.505231 1.346527 22 6 0 2.390507 -1.278495 2.401072 23 6 0 -5.711950 -0.773837 -1.101224 24 6 0 3.943080 -0.577631 0.508042 25 6 0 -2.781327 3.656173 -0.355298 26 6 0 5.136626 -0.633783 1.248532 27 6 0 3.992035 -0.111575 -0.817619 28 6 0 6.341469 -0.229413 0.690874 29 6 0 5.193319 0.293861 -1.384196 30 6 0 6.379599 0.240175 -0.633536 31 6 0 7.621584 0.657531 -1.212642 32 1 0 -1.548854 -2.039086 1.007438 33 1 0 -0.285963 1.042076 1.096288 34 1 0 -1.698038 0.385158 1.958119 35 1 0 -0.129968 -2.137549 -1.706188 36 1 0 -1.790834 -2.691610 -1.402271 37 1 0 -0.422042 -3.530776 -0.644209 38 1 0 -0.983311 1.201839 -1.348074 39 1 0 -2.756958 -0.002104 -2.552055 40 1 0 -5.996920 -1.216290 0.998198 41 1 0 -5.182004 -0.304750 -3.124329 42 1 0 -3.608868 2.072026 2.244792 43 1 0 3.068835 -1.262408 3.241282 44 1 0 -2.849773 4.419786 -1.117332 45 1 0 5.130179 -1.007834 2.267044 46 1 0 3.072243 -0.071918 -1.389482 47 1 0 7.257747 -0.278318 1.269262 48 1 0 5.221985 0.654800 -2.406732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421397 0.000000 3 F 8.749102 4.698279 0.000000 4 O 4.606824 4.274763 6.320738 0.000000 5 N 5.015641 3.451165 6.120146 2.971838 0.000000 6 N 2.577961 5.329391 8.723472 3.106269 4.806194 7 N 5.922096 4.603691 6.444328 2.839686 1.362080 8 N 7.103925 4.637921 5.994705 4.788318 2.198495 9 N 9.389390 12.811515 15.767331 9.476272 11.041501 10 C 3.844648 2.894118 5.685208 1.412445 2.475613 11 C 2.857814 3.143180 6.382997 2.402250 3.842783 12 C 3.610616 2.910400 6.398015 2.412846 1.452452 13 C 5.006537 2.380217 4.147359 2.430188 2.868346 14 C 3.975543 4.197497 6.432927 2.816421 5.034703 15 C 1.768987 4.156086 7.844770 3.020646 4.301354 16 C 5.219731 1.364266 3.599055 3.744793 3.352190 17 C 6.248293 3.629416 3.623895 2.764046 3.666045 18 C 2.557320 6.239805 9.977299 4.362046 5.620082 19 C 6.527351 2.346246 2.352389 4.881410 4.392667 20 C 7.393828 4.123983 2.362644 4.155414 4.638738 21 C 5.882891 3.496615 5.830798 4.204878 1.349549 22 C 1.728241 5.982530 10.147620 5.104442 5.800895 23 C 7.489448 3.605256 1.345366 5.012883 4.920696 24 C 4.002565 7.609306 11.127251 5.139482 6.570689 25 C 7.053738 5.130924 6.334626 4.048716 2.097486 26 C 4.736394 8.708695 12.438878 6.516265 7.713944 27 C 4.993197 8.020299 11.052497 4.833417 6.629730 28 C 6.112719 9.977192 13.536282 7.428607 8.726641 29 C 6.314760 9.380488 12.269760 6.001023 7.781617 30 C 6.799597 10.287365 13.467281 7.214732 8.764061 31 C 8.228174 11.676121 14.723887 8.438485 10.001384 32 H 2.805195 2.407453 6.070379 3.312694 4.090136 33 H 3.289231 3.882568 7.443582 2.556178 2.079235 34 H 3.261598 2.287996 6.423657 3.357295 2.064732 35 H 4.423988 5.026396 6.994450 2.512618 5.197760 36 H 4.841484 4.032750 5.509091 3.098496 5.172467 37 H 3.909700 4.726388 7.122513 3.846121 5.947263 38 H 5.196226 4.580498 6.400248 0.977064 2.499361 39 H 6.455110 4.503113 4.510312 2.343954 3.914090 40 H 6.931134 2.582371 2.615185 5.851638 5.067707 41 H 8.351601 5.207297 2.598267 4.781598 5.460878 42 H 5.755914 3.054329 5.824146 4.856846 2.135169 43 H 2.463752 6.786113 11.102607 6.139072 6.601768 44 H 8.006229 6.137664 6.793509 4.651893 3.139155 45 H 4.470200 8.694401 12.684723 7.025696 7.974726 46 H 4.914014 7.393309 10.123763 3.893236 5.962198 47 H 6.816590 10.840631 14.533615 8.472351 9.641000 48 H 7.135616 9.850656 12.381120 6.147470 8.078348 6 7 8 9 10 6 N 0.000000 7 N 5.137480 0.000000 8 N 6.987298 2.266551 0.000000 9 N 7.626798 10.677406 12.764980 0.000000 10 C 3.206944 2.992515 4.429916 10.332540 0.000000 11 C 2.491277 4.490291 5.877653 10.052836 1.567202 12 C 3.535871 2.436970 3.616156 10.335108 1.554647 13 C 4.658798 3.378360 4.203583 11.781679 1.537880 14 C 3.024526 5.420967 6.942107 10.106019 2.561468 15 C 1.296496 4.930495 6.484767 8.887203 2.545439 16 C 5.516809 4.195231 4.349476 12.889170 2.576568 17 C 5.484754 3.705101 4.556860 12.172433 2.555635 18 C 1.383780 6.000351 7.778379 6.880916 4.407199 19 C 6.852221 5.103455 4.828362 14.192553 3.870706 20 C 6.826092 4.696574 5.015727 13.534132 3.851272 21 C 6.051112 2.211972 1.324747 12.297623 3.540496 22 C 2.319763 6.448203 7.925093 7.796749 4.778642 23 C 7.394687 5.290624 5.123733 14.463530 4.339844 24 C 2.458370 6.708742 8.647029 5.408354 5.506482 25 C 6.452260 1.328192 1.359134 11.792960 4.093275 26 C 3.749265 7.900914 9.750089 4.843065 6.806802 27 C 2.834737 6.489885 8.608765 4.847202 5.546992 28 C 4.885604 8.751113 10.683596 3.517705 7.899267 29 C 4.221674 7.497170 9.649944 3.521443 6.839515 30 C 5.083154 8.577414 10.644698 2.596129 7.921612 31 C 6.481390 9.706291 11.790966 1.163622 9.239274 32 H 3.332098 4.980195 5.988584 10.958002 2.146781 33 H 2.937714 2.719911 4.220004 9.339797 2.161695 34 H 3.956984 3.315254 3.936612 10.968666 2.202006 35 H 2.783593 5.329647 7.111492 9.304844 2.824709 36 H 4.058535 5.525871 6.848861 11.058842 2.776486 37 H 3.266016 6.428616 7.903534 10.175138 3.511503 38 H 3.769211 2.002605 4.099533 9.622335 1.941996 39 H 5.251331 3.622537 4.897339 11.464832 2.716303 40 H 7.587492 5.911689 5.332654 15.035176 4.731894 41 H 7.571195 5.301686 5.641885 13.949055 4.724870 42 H 6.372056 3.239803 2.154408 12.899157 3.926576 43 H 3.361420 7.279799 8.653764 7.763807 5.792023 44 H 7.180078 2.106504 2.152426 11.993533 4.934384 45 H 4.109799 8.327084 10.020386 5.645013 7.111327 46 H 2.452857 5.733985 7.916001 5.668142 4.753075 47 H 5.852553 9.707787 11.575605 3.495607 8.884778 48 H 4.851746 7.621499 9.832819 3.502081 7.158658 11 12 13 14 15 11 C 0.000000 12 C 2.558824 0.000000 13 C 2.533788 2.539559 0.000000 14 C 1.537067 3.919411 3.098111 0.000000 15 C 1.507661 2.883451 3.869902 2.499705 0.000000 16 C 3.187032 3.084572 1.396422 3.893993 4.494702 17 C 3.560595 3.670569 1.399217 3.617045 4.909659 18 C 3.683116 4.373853 5.891098 4.305318 2.229243 19 C 4.463655 4.393940 2.455441 4.914767 5.834316 20 C 4.739714 4.830101 2.443624 4.688212 6.165882 21 C 4.842299 2.542144 3.458035 6.051000 5.407854 22 C 3.930230 4.490637 6.172480 4.805801 2.450258 23 C 5.083312 5.097699 2.802000 5.224392 6.532147 24 C 4.942321 5.485347 7.016713 5.345437 3.590905 25 C 5.629057 3.484400 4.090037 6.546031 6.173370 26 C 6.179611 6.640425 8.322695 6.620013 4.743207 27 C 5.211442 5.713467 7.009644 5.382920 4.122922 28 C 7.368735 7.760361 9.418696 7.691341 5.991010 29 C 6.574825 6.981071 8.276932 6.651883 5.511053 30 C 7.547116 7.916891 9.406827 7.713522 6.320672 31 C 8.923127 9.239167 10.704246 9.019415 7.734279 32 H 1.094476 2.837607 2.630898 2.163044 2.116545 33 H 2.845152 1.091417 3.465976 4.173240 2.605658 34 H 2.747192 1.088579 2.880082 4.235285 3.037432 35 H 2.164292 4.176251 3.561969 1.090297 2.745718 36 H 2.175738 4.261083 2.730276 1.092883 3.451779 37 H 2.170802 4.719460 4.040394 1.093183 2.738738 38 H 3.235602 2.422537 2.735519 3.781157 3.751222 39 H 3.735509 3.914731 2.130910 3.589095 4.929387 40 H 5.182108 5.066795 3.431018 5.708967 6.478915 41 H 5.619301 5.747474 3.430408 5.379778 7.024303 42 H 4.994173 2.878666 3.744722 6.287111 5.558168 43 H 4.967539 5.354205 7.168893 5.854631 3.511231 44 H 6.486984 4.468261 4.890172 7.270440 7.027744 45 H 6.370818 6.836452 8.603048 6.926724 4.874907 46 H 4.550470 5.101139 6.152735 4.622293 3.708492 47 H 8.311905 8.672582 10.408864 8.666197 6.890532 48 H 7.033745 7.404594 8.516257 6.978498 6.139947 16 17 18 19 20 16 C 0.000000 17 C 2.375668 0.000000 18 C 6.631342 6.802591 0.000000 19 C 1.386728 2.791904 7.996454 0.000000 20 C 2.759958 1.394263 8.143771 2.429882 0.000000 21 C 3.473518 4.189137 6.812057 4.203514 4.820449 22 C 6.643133 7.277627 1.374888 8.000761 8.548175 23 C 2.371147 2.393670 8.645469 1.390387 1.389335 24 C 7.896123 7.771269 1.472850 9.253989 9.147682 25 C 4.658003 4.229123 7.289448 5.281437 4.894838 26 C 9.120200 9.138309 2.516740 10.491245 10.510489 27 C 8.076092 7.531505 2.485665 9.385529 8.912724 28 C 10.308455 10.124451 3.788443 11.672267 11.510031 29 C 9.394070 8.695991 3.767496 10.685915 10.066426 30 C 10.440018 9.934940 4.284823 11.769522 11.317149 31 C 11.783417 11.149961 5.717304 13.098057 12.522037 32 H 2.764378 3.829289 4.329559 3.984057 4.796623 33 H 4.134954 4.491955 3.569593 5.466267 5.746548 34 H 2.929660 4.193970 4.643252 4.218100 5.193753 35 H 4.611336 3.835774 4.102522 5.640080 5.007129 36 H 3.451107 2.980405 5.366870 4.236271 3.844928 37 H 4.618571 4.615559 4.346249 5.583072 5.576316 38 H 4.008880 2.923675 4.889385 5.069629 4.240028 39 H 3.354216 1.083103 6.589545 3.874928 2.153705 40 H 2.155394 3.874428 8.650762 1.082575 3.415229 41 H 3.843441 2.169774 8.916942 3.402786 1.083638 42 H 3.362473 4.659181 7.063303 4.015059 5.168491 43 H 7.556571 8.312029 2.215886 8.903604 9.569491 44 H 5.545537 4.771341 8.020709 6.051681 5.330851 45 H 9.256704 9.541036 2.748162 10.629102 10.886357 46 H 7.302771 6.562520 2.669833 8.568468 7.933866 47 H 11.246557 11.159382 4.665348 12.618641 12.543257 48 H 9.723428 8.767930 4.635353 10.960623 10.105556 21 22 23 24 25 21 C 0.000000 22 C 6.825979 0.000000 23 C 4.805568 8.841412 0.000000 24 C 7.817780 2.546616 9.790190 0.000000 25 C 2.095137 7.661357 5.363762 7.993003 0.000000 26 C 8.901149 3.047158 11.101017 1.405714 9.147130 27 C 7.946245 3.779758 9.730691 1.406053 7.764541 28 C 9.939660 4.431190 12.198070 2.430423 9.970841 29 C 9.091866 4.965512 10.961065 2.429642 8.715432 30 C 10.033359 5.237180 12.143002 2.812229 9.781054 31 C 11.264937 6.646148 13.410606 4.244735 10.860362 32 H 4.844172 4.247267 4.835150 5.704961 5.984314 33 H 3.263279 3.775050 6.129268 4.566649 3.894540 34 H 2.664757 4.436232 5.178256 5.903549 4.150295 35 H 6.344371 4.894931 5.777907 4.891408 6.513204 36 H 6.043720 5.826313 4.375343 6.402809 6.509345 37 H 6.933220 4.717726 5.982700 5.394722 7.569803 38 H 3.720000 5.620569 5.130717 5.557068 3.200347 39 H 4.655643 7.256655 3.381192 7.388229 4.267239 40 H 4.673130 8.504167 2.164381 9.972549 5.992736 41 H 5.643077 9.424497 2.143324 9.825259 5.396266 42 H 1.080857 6.873348 4.870084 8.189560 3.155125 43 H 7.548796 1.079972 9.808070 2.950224 8.447024 44 H 3.138997 8.503535 5.930096 8.588298 1.080965 45 H 9.080147 2.756270 11.355692 2.165263 9.550998 46 H 7.305427 4.035949 8.816905 2.148185 7.016586 47 H 10.814486 5.096211 13.193853 3.414098 10.904238 48 H 9.397214 5.905071 11.103886 3.413267 8.790314 26 27 28 29 30 26 C 0.000000 27 C 2.419044 0.000000 28 C 1.387856 2.794509 0.000000 29 C 2.791952 1.388693 2.428575 0.000000 30 C 2.418877 2.420346 1.405713 1.404860 0.000000 31 C 3.728255 3.731111 2.459418 2.461332 1.432507 32 H 6.835836 6.143907 8.101378 7.524590 8.411194 33 H 5.677689 4.826512 6.760466 6.060953 6.932896 34 H 6.946538 6.350465 8.161941 7.659648 8.484451 35 H 6.223238 4.678144 7.160055 5.861128 7.012746 36 H 7.697475 6.359244 8.750887 7.595510 8.714488 37 H 6.547811 5.586151 7.643724 6.834304 7.777050 38 H 6.896775 5.173056 7.736808 6.243115 7.459746 39 H 8.783630 6.969158 9.661762 8.041045 9.338956 40 H 11.151585 10.212582 12.381609 11.540269 12.568296 41 H 11.211793 9.461565 12.138858 10.537254 11.839411 42 H 9.208561 8.480578 10.330561 9.685552 10.555090 43 H 2.939724 4.318726 4.275721 5.322635 5.313485 44 H 9.742610 8.211784 10.457705 9.043550 10.143201 45 H 1.085044 3.407902 2.134824 3.876847 3.395870 46 H 3.396541 1.083798 3.878212 2.152391 3.406973 47 H 2.150799 3.879143 1.084661 3.410291 2.158846 48 H 3.876685 2.150670 3.410314 1.084748 2.157825 31 32 33 34 35 31 C 0.000000 32 H 9.813126 0.000000 33 H 8.246717 3.331118 0.000000 34 H 9.848009 2.608258 1.779958 0.000000 35 H 8.254854 3.063772 4.241252 4.716995 0.000000 36 H 9.992313 2.508194 4.737915 4.557119 1.777028 37 H 9.086526 2.494550 4.894774 4.871839 1.776004 38 H 8.623157 4.046217 2.546905 3.479758 3.465249 39 H 10.485384 4.275372 4.528414 4.648974 3.489513 40 H 13.923458 4.523535 6.142057 4.686840 6.525608 41 H 12.981232 5.768813 6.602935 6.200425 5.558178 42 H 11.835443 4.761926 3.663544 2.564951 6.740438 43 H 6.652152 5.188096 4.600686 5.204234 5.956145 44 H 11.127128 6.922721 4.783530 5.202222 7.123394 45 H 4.592249 6.874559 5.908248 6.975701 6.688196 46 H 4.610843 5.565026 4.324070 5.845591 3.823779 47 H 2.677319 8.984713 7.660347 9.006709 8.178531 48 H 2.680286 8.047225 6.539007 8.186046 6.077118 36 37 38 39 40 36 H 0.000000 37 H 1.775514 0.000000 38 H 3.976679 4.817478 0.000000 39 H 3.080397 4.641469 2.458632 0.000000 40 H 5.062606 6.255686 6.040581 4.957409 0.000000 41 H 4.490280 6.262226 4.801449 2.509967 4.300026 42 H 6.268855 7.063538 4.534255 5.295046 4.250860 43 H 6.871796 5.694625 6.599590 8.312099 9.339243 44 H 7.195450 8.326413 3.727212 4.649748 6.793037 45 H 8.012452 6.757794 7.438178 9.297427 11.201150 46 H 5.523809 4.972842 4.251081 5.944412 9.447768 47 H 9.738474 8.556811 8.772476 10.722550 13.290578 48 H 7.834988 7.244347 6.318679 8.007257 11.872588 41 42 43 44 45 41 H 0.000000 42 H 6.078756 0.000000 43 H 10.464915 7.530149 0.000000 44 H 5.638136 4.170381 9.290573 0.000000 45 H 11.657716 9.265903 2.294142 10.227057 0.000000 46 H 8.437801 7.902005 4.781344 7.437724 4.298979 47 H 13.192867 11.160604 4.733315 11.398683 2.460550 48 H 10.472758 10.081129 6.341277 8.999497 4.961548 46 47 48 46 H 0.000000 47 H 4.962859 0.000000 48 H 2.486827 4.304412 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821137 0.0625687 0.0598405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5206933869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4618919699 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.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. SCF Done: E(RB3LYP) = -1795.48334084 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000260 0.000000332 0.000000314 2 9 -0.000000161 0.000000607 -0.000000049 3 9 -0.000000045 0.000000427 -0.000000204 4 8 0.000000073 -0.000000089 -0.000000079 5 7 0.000000166 0.000000292 -0.000000463 6 7 -0.000000083 -0.000000124 0.000000253 7 7 0.000000253 0.000000100 -0.000000465 8 7 0.000000266 0.000000456 -0.000000731 9 7 0.000000216 -0.000001057 0.000000231 10 6 -0.000000024 0.000000123 -0.000000031 11 6 -0.000000183 0.000000137 0.000000188 12 6 0.000000013 0.000000300 -0.000000205 13 6 -0.000000038 0.000000207 -0.000000158 14 6 -0.000000184 -0.000000082 0.000000325 15 6 -0.000000161 0.000000082 0.000000197 16 6 -0.000000037 0.000000445 -0.000000076 17 6 0.000000119 0.000000041 -0.000000079 18 6 -0.000000118 -0.000000065 0.000000294 19 6 -0.000000077 0.000000516 -0.000000079 20 6 0.000000079 0.000000121 -0.000000182 21 6 0.000000223 0.000000484 -0.000000543 22 6 -0.000000230 0.000000138 0.000000266 23 6 -0.000000004 0.000000374 -0.000000218 24 6 -0.000000089 -0.000000280 0.000000211 25 6 0.000000427 0.000000182 -0.000000748 26 6 -0.000000164 -0.000000302 0.000000335 27 6 0.000000059 -0.000000513 0.000000232 28 6 -0.000000032 -0.000000500 0.000000352 29 6 0.000000048 -0.000000713 0.000000204 30 6 0.000000033 -0.000000688 0.000000215 31 6 0.000000117 -0.000000910 0.000000267 32 1 -0.000000223 0.000000291 0.000000232 33 1 0.000000041 0.000000187 -0.000000189 34 1 -0.000000043 0.000000462 -0.000000159 35 1 -0.000000115 -0.000000261 0.000000322 36 1 -0.000000164 -0.000000052 0.000000322 37 1 -0.000000289 -0.000000070 0.000000514 38 1 0.000000192 -0.000000145 -0.000000247 39 1 0.000000110 -0.000000145 -0.000000132 40 1 -0.000000171 0.000000705 -0.000000102 41 1 0.000000133 -0.000000003 -0.000000213 42 1 0.000000089 0.000000676 -0.000000496 43 1 -0.000000270 0.000000208 0.000000315 44 1 0.000000465 0.000000095 -0.000000828 45 1 -0.000000185 -0.000000141 0.000000390 46 1 0.000000095 -0.000000498 0.000000163 47 1 -0.000000057 -0.000000493 0.000000386 48 1 0.000000192 -0.000000858 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001057 RMS 0.000000323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000016 Search for a local minimum. Step number 28 out of a maximum of 200 All quantities printed in internal units (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 28 DE= -3.55D-11 DEPred=-2.97D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 2.92D-05 DXMaxT set to 5.04D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00175 0.00244 0.00347 0.00413 0.00553 Eigenvalues --- 0.00677 0.00960 0.01075 0.01327 0.01461 Eigenvalues --- 0.01736 0.01859 0.01879 0.01971 0.02010 Eigenvalues --- 0.02082 0.02089 0.02106 0.02127 0.02136 Eigenvalues --- 0.02152 0.02161 0.02169 0.02189 0.02197 Eigenvalues --- 0.02202 0.02226 0.02238 0.02265 0.02354 Eigenvalues --- 0.02451 0.02746 0.03061 0.04284 0.04604 Eigenvalues --- 0.04827 0.04937 0.05366 0.05546 0.05618 Eigenvalues --- 0.05704 0.05917 0.06574 0.07077 0.07218 Eigenvalues --- 0.07717 0.08067 0.08807 0.09322 0.11888 Eigenvalues --- 0.12463 0.14929 0.15878 0.15934 0.15988 Eigenvalues --- 0.15998 0.15998 0.16002 0.16008 0.16025 Eigenvalues --- 0.16040 0.16046 0.16193 0.17392 0.17528 Eigenvalues --- 0.18316 0.19211 0.20394 0.21421 0.22040 Eigenvalues --- 0.22770 0.22965 0.23531 0.23676 0.23910 Eigenvalues --- 0.23982 0.24459 0.24744 0.24900 0.24985 Eigenvalues --- 0.25060 0.25125 0.25575 0.25848 0.26406 Eigenvalues --- 0.26663 0.27664 0.29340 0.29697 0.31342 Eigenvalues --- 0.32082 0.32657 0.34114 0.34427 0.34537 Eigenvalues --- 0.34613 0.34745 0.34838 0.35070 0.35399 Eigenvalues --- 0.35422 0.35473 0.35509 0.35585 0.35631 Eigenvalues --- 0.35785 0.35860 0.35897 0.36051 0.36336 Eigenvalues --- 0.38180 0.40349 0.41048 0.42135 0.42656 Eigenvalues --- 0.43898 0.44534 0.44744 0.44845 0.45939 Eigenvalues --- 0.46468 0.46500 0.46790 0.47276 0.47628 Eigenvalues --- 0.47924 0.48246 0.49529 0.50830 0.51733 Eigenvalues --- 0.52926 0.53962 0.55827 0.56671 0.57648 Eigenvalues --- 0.61385 0.64080 1.25536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.17047648D-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= 1.75042495D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34290 0.00000 0.00000 0.00000 0.00000 3.34290 R2 3.26590 -0.00000 0.00000 0.00000 0.00000 3.26590 R3 2.57809 -0.00000 0.00000 -0.00000 -0.00000 2.57809 R4 2.54237 0.00000 0.00000 -0.00000 -0.00000 2.54237 R5 2.66913 -0.00000 0.00000 -0.00000 -0.00000 2.66913 R6 1.84638 -0.00000 0.00000 -0.00000 -0.00000 1.84638 R7 2.57396 -0.00000 0.00000 -0.00000 -0.00000 2.57396 R8 2.74474 -0.00000 0.00000 -0.00000 -0.00000 2.74474 R9 2.55028 -0.00000 0.00000 0.00000 0.00000 2.55028 R10 2.45002 -0.00000 0.00000 -0.00000 -0.00000 2.45002 R11 2.61497 -0.00000 0.00000 -0.00000 -0.00000 2.61497 R12 2.50992 -0.00000 0.00000 -0.00000 -0.00000 2.50992 R13 2.50341 0.00000 0.00000 -0.00000 -0.00000 2.50341 R14 2.56839 0.00000 0.00000 0.00000 0.00000 2.56839 R15 2.19893 0.00000 0.00000 0.00000 0.00000 2.19893 R16 2.96158 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2.11008 A59 2.24482 -0.00000 0.00000 -0.00000 -0.00000 2.24482 A60 2.06986 -0.00000 0.00000 -0.00000 -0.00000 2.06986 A61 2.08597 0.00000 0.00000 0.00000 0.00000 2.08597 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12770 -0.00000 0.00000 -0.00000 -0.00000 2.12770 A64 2.08365 0.00000 0.00000 -0.00000 -0.00000 2.08365 A65 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A66 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A67 2.12239 0.00000 0.00000 0.00000 0.00000 2.12239 A68 2.15361 -0.00000 0.00000 -0.00000 -0.00000 2.15361 A69 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A70 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A71 2.07462 -0.00000 0.00000 0.00000 0.00000 2.07462 A72 2.10779 0.00000 0.00000 -0.00000 -0.00000 2.10779 A73 2.07152 -0.00000 0.00000 0.00000 0.00000 2.07152 A74 2.10387 -0.00000 0.00000 0.00000 0.00000 2.10387 A75 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A76 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A77 2.08811 0.00000 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0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12049 0.00000 0.00000 0.00000 0.00000 -3.12049 D105 3.13125 -0.00000 0.00000 -0.00000 -0.00000 3.13125 D106 -0.00738 0.00000 0.00000 -0.00000 -0.00000 -0.00738 D107 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D108 3.13763 0.00000 0.00000 -0.00000 -0.00000 3.13763 D109 -0.00369 0.00000 0.00000 -0.00000 -0.00000 -0.00369 D110 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D111 3.12502 -0.00000 0.00000 -0.00000 -0.00000 3.12502 D112 -0.01060 -0.00000 0.00000 -0.00000 -0.00000 -0.01060 D113 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D114 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13856 D115 3.14004 -0.00000 0.00000 0.00000 0.00000 3.14004 D116 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D117 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D120 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D121 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D122 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D123 -3.14013 -0.00000 0.00000 0.00000 0.00000 -3.14013 D124 -0.00118 -0.00000 0.00000 0.00000 0.00000 -0.00118 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.331410D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726735 -1.696075 2.611549 2 9 0 -3.550291 -0.945998 1.778963 3 9 0 -7.014193 -0.940457 -1.395179 4 8 0 -0.806511 0.243642 -1.275545 5 7 0 -2.093889 2.005852 0.741655 6 7 0 1.552140 -1.086229 0.246664 7 7 0 -1.822050 2.737742 -0.374456 8 7 0 -3.647226 3.560727 0.687937 9 7 0 8.631055 0.996780 -1.681570 10 6 0 -1.513122 -0.230163 -0.148066 11 6 0 -0.883780 -1.608457 0.252382 12 6 0 -1.344789 0.791173 1.011875 13 6 0 -3.002321 -0.426040 -0.478205 14 6 0 -0.802563 -2.554617 -0.956237 15 6 0 0.477040 -1.439881 0.879113 16 6 0 -3.950584 -0.773464 0.486206 17 6 0 -3.475571 -0.263008 -1.784828 18 6 0 2.650406 -0.987592 1.082685 19 6 0 -5.298683 -0.951644 0.214365 20 6 0 -4.820521 -0.432756 -2.110811 21 6 0 -3.192085 2.505233 1.346522 22 6 0 2.390508 -1.278495 2.401072 23 6 0 -5.711950 -0.773840 -1.101223 24 6 0 3.943080 -0.577632 0.508042 25 6 0 -2.781326 3.656172 -0.355305 26 6 0 5.136629 -0.633802 1.248526 27 6 0 3.992032 -0.111557 -0.817613 28 6 0 6.341472 -0.229430 0.690868 29 6 0 5.193316 0.293881 -1.384188 30 6 0 6.379598 0.240177 -0.633534 31 6 0 7.621583 0.657535 -1.212640 32 1 0 -1.548854 -2.039084 1.007442 33 1 0 -0.285963 1.042078 1.096285 34 1 0 -1.698038 0.385162 1.958118 35 1 0 -0.129967 -2.137554 -1.706184 36 1 0 -1.790835 -2.691612 -1.402266 37 1 0 -0.422044 -3.530778 -0.644202 38 1 0 -0.983311 1.201836 -1.348077 39 1 0 -2.756958 -0.002109 -2.552056 40 1 0 -5.996920 -1.216287 0.998200 41 1 0 -5.182003 -0.304757 -3.124329 42 1 0 -3.608867 2.072030 2.244788 43 1 0 3.068837 -1.262406 3.241282 44 1 0 -2.849773 4.419784 -1.117341 45 1 0 5.130184 -1.007869 2.267032 46 1 0 3.072237 -0.071887 -1.389471 47 1 0 7.257752 -0.278349 1.269251 48 1 0 5.221978 0.654835 -2.406719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421398 0.000000 3 F 8.749102 4.698279 0.000000 4 O 4.606826 4.274762 6.320738 0.000000 5 N 5.015644 3.451164 6.120146 2.971838 0.000000 6 N 2.577961 5.329391 8.723472 3.106270 4.806195 7 N 5.922099 4.603690 6.444329 2.839686 1.362079 8 N 7.103928 4.637920 5.994706 4.788317 2.198495 9 N 9.389389 12.811513 15.767330 9.476272 11.041498 10 C 3.844649 2.894118 5.685208 1.412445 2.475613 11 C 2.857814 3.143180 6.382997 2.402250 3.842783 12 C 3.610619 2.910399 6.398015 2.412846 1.452451 13 C 5.006538 2.380217 4.147358 2.430187 2.868346 14 C 3.975542 4.197497 6.432926 2.816421 5.034703 15 C 1.768988 4.156086 7.844769 3.020647 4.301355 16 C 5.219732 1.364266 3.599055 3.744793 3.352189 17 C 6.248294 3.629416 3.623895 2.764045 3.666045 18 C 2.557319 6.239805 9.977299 4.362048 5.620083 19 C 6.527352 2.346246 2.352389 4.881409 4.392667 20 C 7.393828 4.123983 2.362644 4.155414 4.638738 21 C 5.882893 3.496614 5.830799 4.204878 1.349549 22 C 1.728241 5.982531 10.147621 5.104444 5.800898 23 C 7.489449 3.605257 1.345366 5.012882 4.920696 24 C 4.002565 7.609306 11.127251 5.139483 6.570689 25 C 7.053741 5.130923 6.334627 4.048716 2.097486 26 C 4.736394 8.708698 12.438879 6.516269 7.713954 27 C 4.993197 8.020295 11.052495 4.833413 6.629719 28 C 6.112719 9.977194 13.536283 7.428610 8.726648 29 C 6.314759 9.380484 12.269759 6.001020 7.781606 30 C 6.799596 10.287364 13.467281 7.214732 8.764059 31 C 8.228173 11.676120 14.723887 8.438485 10.001381 32 H 2.805195 2.407453 6.070379 3.312694 4.090136 33 H 3.289234 3.882568 7.443582 2.556178 2.079235 34 H 3.261601 2.287996 6.423657 3.357294 2.064732 35 H 4.423987 5.026397 6.994450 2.512619 5.197760 36 H 4.841484 4.032750 5.509090 3.098495 5.172467 37 H 3.909698 4.726388 7.122511 3.846122 5.947263 38 H 5.196228 4.580497 6.400249 0.977064 2.499361 39 H 6.455110 4.503113 4.510312 2.343954 3.914090 40 H 6.931135 2.582371 2.615184 5.851638 5.067707 41 H 8.351601 5.207297 2.598268 4.781598 5.460878 42 H 5.755916 3.054328 5.824147 4.856846 2.135169 43 H 2.463752 6.786114 11.102608 6.139074 6.601771 44 H 8.006232 6.137664 6.793510 4.651893 3.139155 45 H 4.470200 8.694406 12.684725 7.025701 7.974743 46 H 4.914013 7.393302 10.123760 3.893228 5.962177 47 H 6.816590 10.840634 14.533616 8.472355 9.641013 48 H 7.135615 9.850650 12.381117 6.147464 8.078330 6 7 8 9 10 6 N 0.000000 7 N 5.137480 0.000000 8 N 6.987298 2.266551 0.000000 9 N 7.626798 10.677402 12.764975 0.000000 10 C 3.206944 2.992516 4.429916 10.332539 0.000000 11 C 2.491277 4.490291 5.877653 10.052836 1.567202 12 C 3.535871 2.436970 3.616156 10.335105 1.554647 13 C 4.658798 3.378360 4.203583 11.781679 1.537880 14 C 3.024526 5.420967 6.942107 10.106022 2.561468 15 C 1.296495 4.930495 6.484768 8.887203 2.545439 16 C 5.516809 4.195231 4.349476 12.889169 2.576567 17 C 5.484754 3.705101 4.556861 12.172433 2.555635 18 C 1.383780 6.000352 7.778380 6.880916 4.407200 19 C 6.852221 5.103455 4.828362 14.192552 3.870706 20 C 6.826091 4.696575 5.015727 13.534132 3.851272 21 C 6.051113 2.211972 1.324747 12.297619 3.540496 22 C 2.319763 6.448206 7.925096 7.796747 4.778644 23 C 7.394686 5.290625 5.123734 14.463530 4.339844 24 C 2.458370 6.708743 8.647030 5.408354 5.506482 25 C 6.452261 1.328192 1.359134 11.792956 4.093275 26 C 3.749264 7.900924 9.750100 4.843065 6.806805 27 C 2.834739 6.489872 8.608752 4.847202 5.546988 28 C 4.885604 8.751121 10.683604 3.517705 7.899270 29 C 4.221675 7.497157 9.649931 3.521443 6.839512 30 C 5.083154 8.577412 10.644696 2.596129 7.921612 31 C 6.481390 9.706288 11.790962 1.163622 9.239273 32 H 3.332098 4.980195 5.988584 10.958002 2.146781 33 H 2.937714 2.719911 4.220004 9.339794 2.161695 34 H 3.956984 3.315254 3.936612 10.968663 2.202006 35 H 2.783592 5.329648 7.111493 9.304847 2.824710 36 H 4.058536 5.525871 6.848861 11.058845 2.776486 37 H 3.266017 6.428617 7.903533 10.175142 3.511503 38 H 3.769211 2.002605 4.099532 9.622334 1.941996 39 H 5.251331 3.622538 4.897340 11.464832 2.716303 40 H 7.587492 5.911689 5.332654 15.035176 4.731893 41 H 7.571194 5.301687 5.641886 13.949055 4.724869 42 H 6.372056 3.239803 2.154408 12.899153 3.926576 43 H 3.361420 7.279802 8.653767 7.763805 5.792025 44 H 7.180078 2.106504 2.152426 11.993528 4.934384 45 H 4.109796 8.327101 10.020407 5.645013 7.111332 46 H 2.452860 5.733962 7.915977 5.668142 4.753068 47 H 5.852552 9.707800 11.575621 3.495606 8.884782 48 H 4.851748 7.621478 9.832797 3.502081 7.158653 11 12 13 14 15 11 C 0.000000 12 C 2.558824 0.000000 13 C 2.533788 2.539559 0.000000 14 C 1.537067 3.919411 3.098111 0.000000 15 C 1.507661 2.883451 3.869902 2.499705 0.000000 16 C 3.187032 3.084572 1.396422 3.893993 4.494702 17 C 3.560595 3.670568 1.399217 3.617044 4.909658 18 C 3.683116 4.373854 5.891098 4.305318 2.229243 19 C 4.463655 4.393940 2.455441 4.914766 5.834316 20 C 4.739713 4.830102 2.443624 4.688211 6.165882 21 C 4.842299 2.542144 3.458035 6.051000 5.407854 22 C 3.930230 4.490639 6.172482 4.805800 2.450259 23 C 5.083311 5.097699 2.802000 5.224392 6.532146 24 C 4.942321 5.485347 7.016713 5.345438 3.590904 25 C 5.629057 3.484400 4.090037 6.546032 6.173371 26 C 6.179610 6.640432 8.322697 6.620009 4.743206 27 C 5.211443 5.713458 7.009642 5.382927 4.122923 28 C 7.368735 7.760367 9.418698 7.691338 5.991009 29 C 6.574826 6.981062 8.276929 6.651890 5.511054 30 C 7.547116 7.916889 9.406827 7.713524 6.320671 31 C 8.923128 9.239164 10.704246 9.019418 7.734279 32 H 1.094476 2.837607 2.630898 2.163044 2.116544 33 H 2.845152 1.091417 3.465976 4.173240 2.605659 34 H 2.747192 1.088579 2.880082 4.235285 3.037433 35 H 2.164292 4.176251 3.561969 1.090297 2.745717 36 H 2.175738 4.261083 2.730276 1.092882 3.451779 37 H 2.170802 4.719460 4.040393 1.093183 2.738738 38 H 3.235603 2.422537 2.735519 3.781157 3.751223 39 H 3.735508 3.914731 2.130910 3.589094 4.929387 40 H 5.182108 5.066795 3.431018 5.708967 6.478915 41 H 5.619300 5.747474 3.430407 5.379776 7.024302 42 H 4.994173 2.878666 3.744723 6.287111 5.558168 43 H 4.967540 5.354207 7.168894 5.854631 3.511232 44 H 6.486984 4.468261 4.890172 7.270440 7.027744 45 H 6.370815 6.836465 8.603052 6.926715 4.874905 46 H 4.550472 5.101123 6.152730 4.622306 3.708493 47 H 8.311904 8.672591 10.408867 8.666191 6.890531 48 H 7.033747 7.404580 8.516253 6.978508 6.139948 16 17 18 19 20 16 C 0.000000 17 C 2.375668 0.000000 18 C 6.631343 6.802591 0.000000 19 C 1.386728 2.791904 7.996454 0.000000 20 C 2.759958 1.394263 8.143771 2.429882 0.000000 21 C 3.473518 4.189138 6.812059 4.203515 4.820450 22 C 6.643134 7.277627 1.374888 8.000761 8.548176 23 C 2.371147 2.393670 8.645469 1.390387 1.389335 24 C 7.896123 7.771268 1.472850 9.253989 9.147681 25 C 4.658003 4.229123 7.289450 5.281437 4.894839 26 C 9.120202 9.138310 2.516740 10.491247 10.510490 27 C 8.076089 7.531503 2.485665 9.385527 8.912723 28 C 10.308457 10.124452 3.788443 11.672269 11.510032 29 C 9.394067 8.695989 3.767496 10.685913 10.066425 30 C 10.440017 9.934940 4.284822 11.769521 11.317149 31 C 11.783416 11.149961 5.717304 13.098056 12.522037 32 H 2.764378 3.829289 4.329559 3.984057 4.796623 33 H 4.134953 4.491954 3.569594 5.466267 5.746548 34 H 2.929660 4.193971 4.643253 4.218100 5.193753 35 H 4.611337 3.835775 4.102521 5.640081 5.007130 36 H 3.451107 2.980404 5.366869 4.236270 3.844927 37 H 4.618571 4.615558 4.346249 5.583070 5.576314 38 H 4.008880 2.923675 4.889386 5.069629 4.240028 39 H 3.354216 1.083103 6.589545 3.874928 2.153705 40 H 2.155394 3.874428 8.650762 1.082575 3.415229 41 H 3.843441 2.169774 8.916942 3.402787 1.083638 42 H 3.362473 4.659182 7.063304 4.015059 5.168491 43 H 7.556572 8.312030 2.215885 8.903605 9.569492 44 H 5.545537 4.771342 8.020710 6.051681 5.330852 45 H 9.256708 9.541038 2.748161 10.629105 10.886358 46 H 7.302766 6.562516 2.669833 8.568463 7.933863 47 H 11.246560 11.159384 4.665348 12.618644 12.543259 48 H 9.723423 8.767927 4.635352 10.960619 10.105553 21 22 23 24 25 21 C 0.000000 22 C 6.825982 0.000000 23 C 4.805569 8.841412 0.000000 24 C 7.817780 2.546615 9.790190 0.000000 25 C 2.095137 7.661360 5.363763 7.993004 0.000000 26 C 8.901159 3.047158 11.101018 1.405714 9.147140 27 C 7.946233 3.779756 9.730689 1.406052 7.764528 28 C 9.939668 4.431190 12.198072 2.430423 9.970850 29 C 9.091854 4.965510 10.961063 2.429642 8.715418 30 C 10.033356 5.237179 12.143002 2.812229 9.781052 31 C 11.264934 6.646147 13.410606 4.244735 10.860358 32 H 4.844173 4.247267 4.835150 5.704961 5.984314 33 H 3.263279 3.775053 6.129268 4.566650 3.894540 34 H 2.664757 4.436234 5.178257 5.903549 4.150295 35 H 6.344372 4.894930 5.777908 4.891407 6.513205 36 H 6.043720 5.826313 4.375342 6.402809 6.509345 37 H 6.933220 4.717725 5.982698 5.394723 7.569804 38 H 3.719999 5.620571 5.130717 5.557069 3.200347 39 H 4.655643 7.256656 3.381192 7.388230 4.267240 40 H 4.673130 8.504168 2.164381 9.972549 5.992736 41 H 5.643078 9.424498 2.143325 9.825259 5.396267 42 H 1.080858 6.873350 4.870085 8.189560 3.155125 43 H 7.548799 1.079972 9.808071 2.950223 8.447027 44 H 3.138997 8.503538 5.930097 8.588299 1.080965 45 H 9.080165 2.756271 11.355694 2.165263 9.551017 46 H 7.305405 4.035947 8.816902 2.148185 7.016561 47 H 10.814500 5.096211 13.193855 3.414098 10.904253 48 H 9.397195 5.905069 11.103883 3.413267 8.790291 26 27 28 29 30 26 C 0.000000 27 C 2.419044 0.000000 28 C 1.387856 2.794509 0.000000 29 C 2.791952 1.388693 2.428576 0.000000 30 C 2.418877 2.420346 1.405713 1.404860 0.000000 31 C 3.728255 3.731111 2.459418 2.461332 1.432507 32 H 6.835834 6.143908 8.101377 7.524591 8.411194 33 H 5.677698 4.826501 6.760473 6.060943 6.932894 34 H 6.946544 6.350457 8.161946 7.659640 8.484450 35 H 6.223233 4.678152 7.160051 5.861135 7.012748 36 H 7.697470 6.359250 8.750884 7.595515 8.714489 37 H 6.547804 5.586163 7.643720 6.834315 7.777053 38 H 6.896781 5.173049 7.736813 6.243108 7.459745 39 H 8.783632 6.969157 9.661763 8.041043 9.338956 40 H 11.151587 10.212579 12.381610 11.540267 12.568296 41 H 11.211793 9.461564 12.138859 10.537253 11.839410 42 H 9.208570 8.480567 10.330568 9.685541 10.555087 43 H 2.939725 4.318723 4.275721 5.322632 5.313483 44 H 9.742622 8.211771 10.457715 9.043536 10.143198 45 H 1.085044 3.407902 2.134824 3.876847 3.395871 46 H 3.396541 1.083798 3.878212 2.152391 3.406973 47 H 2.150799 3.879143 1.084661 3.410291 2.158846 48 H 3.876685 2.150670 3.410314 1.084748 2.157825 31 32 33 34 35 31 C 0.000000 32 H 9.813126 0.000000 33 H 8.246714 3.331118 0.000000 34 H 9.848006 2.608258 1.779958 0.000000 35 H 8.254856 3.063772 4.241252 4.716996 0.000000 36 H 9.992315 2.508195 4.737915 4.557119 1.777028 37 H 9.086530 2.494549 4.894775 4.871839 1.776003 38 H 8.623155 4.046217 2.546904 3.479758 3.465251 39 H 10.485384 4.275372 4.528414 4.648974 3.489513 40 H 13.923457 4.523536 6.142057 4.686841 6.525608 41 H 12.981232 5.768812 6.602935 6.200425 5.558178 42 H 11.835439 4.761926 3.663544 2.564951 6.740439 43 H 6.652150 5.188096 4.600689 5.204237 5.956144 44 H 11.127124 6.922721 4.783530 5.202222 7.123395 45 H 4.592249 6.874556 5.908264 6.975713 6.688186 46 H 4.610843 5.565028 4.324049 5.845576 3.823794 47 H 2.677319 8.984712 7.660358 9.006717 8.178524 48 H 2.680286 8.047227 6.538991 8.186034 6.077130 36 37 38 39 40 36 H 0.000000 37 H 1.775514 0.000000 38 H 3.976679 4.817478 0.000000 39 H 3.080396 4.641469 2.458633 0.000000 40 H 5.062606 6.255685 6.040581 4.957409 0.000000 41 H 4.490278 6.262224 4.801449 2.509967 4.300026 42 H 6.268855 7.063537 4.534254 5.295046 4.250860 43 H 6.871796 5.694624 6.599591 8.312099 9.339245 44 H 7.195450 8.326414 3.727212 4.649749 6.793037 45 H 8.012443 6.757780 7.438188 9.297429 11.201153 46 H 5.523820 4.972861 4.251065 5.944409 9.447764 47 H 9.738469 8.556802 8.772484 10.722552 13.290581 48 H 7.834997 7.244364 6.318667 8.007255 11.872585 41 42 43 44 45 41 H 0.000000 42 H 6.078757 0.000000 43 H 10.464915 7.530152 0.000000 44 H 5.638137 4.170381 9.290576 0.000000 45 H 11.657716 9.265921 2.294146 10.227077 0.000000 46 H 8.437798 7.901985 4.781340 7.437699 4.298979 47 H 13.192868 11.160617 4.733316 11.398699 2.460550 48 H 10.472756 10.081111 6.341273 8.999473 4.961548 46 47 48 46 H 0.000000 47 H 4.962859 0.000000 48 H 2.486827 4.304412 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821136 0.0625688 0.0598405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5206800379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4618786233 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.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. SCF Done: E(RB3LYP) = -1795.48334084 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000299 0.000000324 0.000000204 2 9 -0.000000190 0.000000586 -0.000000037 3 9 -0.000000015 0.000000450 -0.000000220 4 8 0.000000189 -0.000000158 -0.000000105 5 7 0.000000182 0.000000374 -0.000000338 6 7 -0.000000126 -0.000000029 0.000000182 7 7 0.000000276 0.000000069 -0.000000576 8 7 0.000000347 0.000000521 -0.000000738 9 7 0.000000171 -0.000001059 0.000000255 10 6 -0.000000042 0.000000093 -0.000000085 11 6 -0.000000114 0.000000077 0.000000178 12 6 0.000000128 0.000000263 -0.000000096 13 6 0.000000035 0.000000182 -0.000000010 14 6 -0.000000177 -0.000000057 0.000000399 15 6 -0.000000203 0.000000064 0.000000356 16 6 -0.000000103 0.000000441 -0.000000096 17 6 -0.000000020 0.000000062 -0.000000237 18 6 -0.000000083 -0.000000157 0.000000240 19 6 -0.000000126 0.000000530 -0.000000137 20 6 0.000000109 0.000000128 -0.000000167 21 6 0.000000181 0.000000421 -0.000000608 22 6 -0.000000249 0.000000173 0.000000322 23 6 0.000000013 0.000000327 -0.000000114 24 6 -0.000000079 -0.000000295 0.000000278 25 6 0.000000280 0.000000215 -0.000000684 26 6 -0.000000077 -0.000000285 0.000000327 27 6 0.000000053 -0.000000488 0.000000166 28 6 -0.000000039 -0.000000450 0.000000253 29 6 0.000000175 -0.000000705 0.000000212 30 6 0.000000089 -0.000000680 0.000000278 31 6 0.000000045 -0.000000965 0.000000286 32 1 -0.000000239 0.000000324 0.000000213 33 1 0.000000031 0.000000191 -0.000000192 34 1 -0.000000052 0.000000454 -0.000000171 35 1 -0.000000105 -0.000000236 0.000000287 36 1 -0.000000189 -0.000000056 0.000000310 37 1 -0.000000294 -0.000000060 0.000000507 38 1 0.000000171 -0.000000116 -0.000000243 39 1 0.000000143 -0.000000150 -0.000000129 40 1 -0.000000136 0.000000712 -0.000000122 41 1 0.000000099 -0.000000007 -0.000000207 42 1 0.000000080 0.000000676 -0.000000516 43 1 -0.000000265 0.000000205 0.000000348 44 1 0.000000494 0.000000088 -0.000000828 45 1 -0.000000198 -0.000000117 0.000000400 46 1 0.000000059 -0.000000517 0.000000136 47 1 -0.000000107 -0.000000480 0.000000375 48 1 0.000000179 -0.000000881 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001059 RMS 0.000000325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000026 Search for a local minimum. Step number 29 out of a maximum of 200 All quantities printed in internal units (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 29 DE= 3.82D-11 DEPred=-1.33D-12 R=-2.87D+01 Trust test=-2.87D+01 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00188 0.00245 0.00344 0.00407 0.00555 Eigenvalues --- 0.00694 0.00949 0.01071 0.01352 0.01465 Eigenvalues --- 0.01735 0.01850 0.01865 0.01975 0.02010 Eigenvalues --- 0.02082 0.02087 0.02106 0.02129 0.02136 Eigenvalues --- 0.02152 0.02161 0.02170 0.02188 0.02196 Eigenvalues --- 0.02202 0.02227 0.02238 0.02268 0.02359 Eigenvalues --- 0.02451 0.02691 0.03087 0.04310 0.04696 Eigenvalues --- 0.04814 0.04948 0.05467 0.05587 0.05623 Eigenvalues --- 0.05721 0.05897 0.06497 0.07016 0.07264 Eigenvalues --- 0.07710 0.08195 0.08876 0.09334 0.12049 Eigenvalues --- 0.12441 0.14950 0.15893 0.15933 0.15984 Eigenvalues --- 0.15998 0.15998 0.16002 0.16008 0.16022 Eigenvalues --- 0.16039 0.16046 0.16164 0.17290 0.17582 Eigenvalues --- 0.18320 0.19352 0.20569 0.21410 0.22039 Eigenvalues --- 0.22729 0.22965 0.23531 0.23678 0.23907 Eigenvalues --- 0.23972 0.24455 0.24744 0.24899 0.24985 Eigenvalues --- 0.25061 0.25122 0.25565 0.25845 0.26460 Eigenvalues --- 0.26596 0.27669 0.29351 0.29648 0.31435 Eigenvalues --- 0.32067 0.32826 0.34113 0.34416 0.34507 Eigenvalues --- 0.34579 0.34759 0.34832 0.35048 0.35399 Eigenvalues --- 0.35418 0.35474 0.35499 0.35572 0.35634 Eigenvalues --- 0.35792 0.35861 0.35900 0.36055 0.36332 Eigenvalues --- 0.38063 0.40275 0.41041 0.42184 0.42724 Eigenvalues --- 0.43824 0.44404 0.44737 0.44803 0.45964 Eigenvalues --- 0.46391 0.46481 0.46829 0.47221 0.47528 Eigenvalues --- 0.47765 0.48231 0.49094 0.50649 0.51722 Eigenvalues --- 0.52838 0.53356 0.54074 0.56311 0.57484 Eigenvalues --- 0.61218 0.64086 1.25531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.08019224D-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= 1.88183574D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34290 -0.00000 0.00000 -0.00000 -0.00000 3.34290 R2 3.26590 0.00000 0.00000 -0.00000 -0.00000 3.26590 R3 2.57809 -0.00000 0.00000 0.00000 0.00000 2.57809 R4 2.54237 0.00000 0.00000 0.00000 0.00000 2.54237 R5 2.66913 0.00000 0.00000 0.00000 0.00000 2.66913 R6 1.84638 0.00000 0.00000 0.00000 0.00000 1.84638 R7 2.57396 0.00000 0.00000 0.00000 0.00000 2.57396 R8 2.74474 0.00000 0.00000 0.00000 0.00000 2.74474 R9 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R10 2.45002 0.00000 0.00000 0.00000 0.00000 2.45002 R11 2.61497 0.00000 0.00000 0.00000 0.00000 2.61497 R12 2.50992 0.00000 0.00000 0.00000 0.00000 2.50992 R13 2.50341 0.00000 0.00000 0.00000 0.00000 2.50341 R14 2.56839 -0.00000 0.00000 -0.00000 -0.00000 2.56839 R15 2.19893 -0.00000 0.00000 0.00000 0.00000 2.19893 R16 2.96158 -0.00000 0.00000 0.00000 0.00000 2.96158 R17 2.93786 0.00000 0.00000 0.00000 0.00000 2.93786 R18 2.90617 0.00000 0.00000 0.00000 0.00000 2.90617 R19 2.90464 -0.00000 0.00000 -0.00000 -0.00000 2.90464 R20 2.84907 -0.00000 0.00000 -0.00000 -0.00000 2.84907 R21 2.06826 -0.00000 0.00000 -0.00000 -0.00000 2.06826 R22 2.06248 -0.00000 0.00000 -0.00000 -0.00000 2.06248 R23 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R24 2.63886 0.00000 0.00000 -0.00000 -0.00000 2.63886 R25 2.64414 0.00000 0.00000 0.00000 0.00000 2.64414 R26 2.06036 0.00000 0.00000 0.00000 0.00000 2.06036 R27 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R30 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R31 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R32 2.59816 0.00000 0.00000 0.00000 0.00000 2.59816 R33 2.78328 0.00000 0.00000 0.00000 0.00000 2.78328 R34 2.62745 -0.00000 0.00000 -0.00000 -0.00000 2.62745 R35 2.04577 -0.00000 0.00000 -0.00000 -0.00000 2.04577 R36 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R37 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R38 2.04252 -0.00000 0.00000 0.00000 0.00000 2.04252 R39 2.04085 0.00000 0.00000 -0.00000 -0.00000 2.04085 R40 2.65642 0.00000 0.00000 0.00000 0.00000 2.65642 R41 2.65705 0.00000 0.00000 0.00000 0.00000 2.65705 R42 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 R43 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R44 2.05044 0.00000 0.00000 -0.00000 -0.00000 2.05044 R45 2.62425 -0.00000 0.00000 0.00000 0.00000 2.62425 R46 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R47 2.65641 -0.00000 0.00000 -0.00000 -0.00000 2.65641 R48 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R49 2.65480 -0.00000 0.00000 -0.00000 -0.00000 2.65480 R50 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R51 2.70705 -0.00000 0.00000 -0.00000 -0.00000 2.70705 A1 1.55242 0.00000 0.00000 0.00000 0.00000 1.55242 A2 1.87308 -0.00000 0.00000 -0.00000 -0.00000 1.87308 A3 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A4 1.90799 -0.00000 0.00000 -0.00000 -0.00000 1.90799 A5 2.27282 0.00000 0.00000 0.00000 0.00000 2.27282 A6 1.96369 -0.00000 0.00000 0.00000 0.00000 1.96369 A7 1.78811 0.00000 0.00000 -0.00000 -0.00000 1.78811 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87348 -0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.89762 0.00000 0.00000 0.00000 0.00000 1.89762 A11 1.93457 0.00000 0.00000 0.00000 0.00000 1.93457 A12 1.92159 -0.00000 0.00000 -0.00000 -0.00000 1.92159 A13 1.90890 0.00000 0.00000 0.00000 0.00000 1.90890 A14 1.92697 0.00000 0.00000 -0.00000 -0.00000 1.92697 A15 1.94085 0.00000 0.00000 -0.00000 -0.00000 1.94085 A16 1.95017 -0.00000 0.00000 -0.00000 -0.00000 1.95017 A17 1.85281 0.00000 0.00000 -0.00000 -0.00000 1.85281 A18 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A19 1.90962 -0.00000 0.00000 0.00000 0.00000 1.90962 A20 1.88146 0.00000 0.00000 0.00000 0.00000 1.88146 A21 1.93345 0.00000 0.00000 0.00000 0.00000 1.93345 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.88207 -0.00000 0.00000 -0.00000 -0.00000 1.88207 A24 1.88996 -0.00000 0.00000 -0.00000 -0.00000 1.88996 A25 1.94807 -0.00000 0.00000 -0.00000 -0.00000 1.94807 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03112 -0.00000 0.00000 -0.00000 -0.00000 2.03112 A30 1.91557 -0.00000 0.00000 0.00000 0.00000 1.91557 A31 1.92868 -0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.92156 0.00000 0.00000 0.00000 0.00000 1.92156 A33 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A34 1.89988 0.00000 0.00000 0.00000 0.00000 1.89988 A35 1.89581 -0.00000 0.00000 -0.00000 -0.00000 1.89581 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.11568 0.00000 0.00000 0.00000 0.00000 2.11568 A38 2.18485 -0.00000 0.00000 -0.00000 -0.00000 2.18485 A39 2.07904 0.00000 0.00000 0.00000 0.00000 2.07904 A40 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A41 2.16124 0.00000 0.00000 0.00000 0.00000 2.16124 A42 2.12988 -0.00000 0.00000 0.00000 0.00000 2.12988 A43 2.05460 -0.00000 0.00000 -0.00000 -0.00000 2.05460 A44 2.09869 0.00000 0.00000 0.00000 0.00000 2.09870 A45 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A46 2.07225 -0.00000 0.00000 -0.00000 -0.00000 2.07225 A47 2.21295 0.00000 0.00000 0.00000 0.00000 2.21295 A48 2.04655 0.00000 0.00000 -0.00000 -0.00000 2.04655 A49 2.11354 -0.00000 0.00000 -0.00000 -0.00000 2.11354 A50 2.12310 0.00000 0.00000 0.00000 0.00000 2.12310 A51 2.07022 0.00000 0.00000 0.00000 0.00000 2.07022 A52 2.12478 0.00000 0.00000 0.00000 0.00000 2.12478 A53 2.08819 -0.00000 0.00000 -0.00000 -0.00000 2.08819 A54 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A55 2.13881 -0.00000 0.00000 0.00000 0.00000 2.13881 A56 2.21431 -0.00000 0.00000 -0.00000 -0.00000 2.21431 A57 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A58 2.11008 -0.00000 0.00000 -0.00000 -0.00000 2.11008 A59 2.24482 0.00000 0.00000 0.00000 0.00000 2.24482 A60 2.06986 0.00000 0.00000 0.00000 0.00000 2.06986 A61 2.08597 -0.00000 0.00000 -0.00000 -0.00000 2.08597 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12770 0.00000 0.00000 0.00000 0.00000 2.12770 A64 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 A65 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A66 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A67 2.12239 -0.00000 0.00000 -0.00000 -0.00000 2.12239 A68 2.15361 0.00000 0.00000 0.00000 0.00000 2.15361 A69 2.11041 -0.00000 0.00000 0.00000 0.00000 2.11041 A70 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A71 2.07462 0.00000 0.00000 -0.00000 -0.00000 2.07462 A72 2.10779 -0.00000 0.00000 0.00000 0.00000 2.10779 A73 2.07152 0.00000 0.00000 -0.00000 -0.00000 2.07152 A74 2.10387 0.00000 0.00000 -0.00000 -0.00000 2.10387 A75 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A76 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A77 2.08811 0.00000 0.00000 0.00000 0.00000 2.08811 A78 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A79 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A80 2.08758 0.00000 0.00000 0.00000 0.00000 2.08758 A81 2.08666 0.00000 0.00000 -0.00000 -0.00000 2.08666 A82 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A83 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A84 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 A85 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D1 0.00478 0.00000 0.00000 0.00000 0.00000 0.00478 D2 -3.12032 0.00000 0.00000 0.00000 0.00000 -3.12032 D3 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D4 3.12789 -0.00000 0.00000 0.00000 0.00000 3.12789 D5 -2.82288 0.00000 0.00000 -0.00000 -0.00000 -2.82288 D6 -0.74459 -0.00000 0.00000 -0.00000 -0.00000 -0.74459 D7 1.37660 -0.00000 0.00000 -0.00000 -0.00000 1.37660 D8 3.02503 0.00000 0.00000 0.00000 0.00000 3.02503 D9 0.01483 0.00000 0.00000 0.00000 0.00000 0.01483 D10 -1.03490 0.00000 0.00000 0.00000 0.00000 -1.03490 D11 1.04090 0.00000 0.00000 0.00000 0.00000 1.04090 D12 3.11181 0.00000 0.00000 0.00000 0.00000 3.11181 D13 1.94404 -0.00000 0.00000 0.00000 0.00000 1.94404 D14 -2.26335 -0.00000 0.00000 0.00000 0.00000 -2.26335 D15 -0.19243 -0.00000 0.00000 0.00000 0.00000 -0.19243 D16 -0.02151 -0.00000 0.00000 -0.00000 -0.00000 -0.02151 D17 3.12095 -0.00000 0.00000 -0.00000 -0.00000 3.12095 D18 -3.01383 -0.00000 0.00000 -0.00000 -0.00000 -3.01383 D19 0.12863 -0.00000 0.00000 -0.00000 -0.00000 0.12863 D20 -0.00315 -0.00000 0.00000 0.00000 0.00000 -0.00314 D21 3.12119 -0.00000 0.00000 -0.00000 -0.00000 3.12119 D22 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D23 -3.12845 -0.00000 0.00000 -0.00000 -0.00000 -3.12845 D24 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D25 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D26 0.01768 0.00000 0.00000 0.00000 0.00000 0.01768 D27 -3.12482 0.00000 0.00000 0.00000 0.00000 -3.12482 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 3.13996 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00655 D85 0.00447 0.00000 0.00000 0.00000 0.00000 0.00447 D86 -3.12756 0.00000 0.00000 -0.00000 -0.00000 -3.12756 D87 3.13072 0.00000 0.00000 0.00000 0.00000 3.13072 D88 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D89 -2.98438 -0.00000 0.00000 -0.00003 -0.00003 -2.98441 D90 0.16074 -0.00000 0.00000 -0.00003 -0.00003 0.16071 D91 0.17313 -0.00000 0.00000 -0.00003 -0.00003 0.17310 D92 -2.96493 -0.00000 0.00000 -0.00003 -0.00003 -2.96496 D93 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D94 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D95 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D96 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D97 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D98 -0.00271 0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D100 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D101 -3.13003 -0.00000 0.00000 -0.00000 -0.00000 -3.13004 D102 0.02461 -0.00000 0.00000 -0.00000 -0.00000 0.02461 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00805 D104 -3.12049 -0.00000 0.00000 -0.00000 -0.00000 -3.12050 D105 3.13125 0.00000 0.00000 0.00000 0.00000 3.13125 D106 -0.00738 -0.00000 0.00000 0.00000 0.00000 -0.00738 D107 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D108 3.13763 -0.00000 0.00000 0.00000 0.00000 3.13763 D109 -0.00369 -0.00000 0.00000 0.00000 0.00000 -0.00369 D110 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D111 3.12502 0.00000 0.00000 0.00000 0.00000 3.12503 D112 -0.01060 0.00000 0.00000 0.00000 0.00000 -0.01060 D113 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D114 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D115 3.14004 0.00000 0.00000 -0.00000 -0.00000 3.14004 D116 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D117 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D120 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D121 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D122 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D123 -3.14013 0.00000 0.00000 -0.00000 -0.00000 -3.14013 D124 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.330718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726734 -1.696079 2.611545 2 9 0 -3.550291 -0.946005 1.778960 3 9 0 -7.014194 -0.940451 -1.395181 4 8 0 -0.806510 0.243646 -1.275544 5 7 0 -2.093889 2.005850 0.741662 6 7 0 1.552140 -1.086228 0.246662 7 7 0 -1.822051 2.737742 -0.374447 8 7 0 -3.647226 3.560726 0.687950 9 7 0 8.631057 0.996773 -1.681573 10 6 0 -1.513122 -0.230163 -0.148067 11 6 0 -0.883780 -1.608457 0.252378 12 6 0 -1.344789 0.791170 1.011878 13 6 0 -3.002321 -0.426039 -0.478206 14 6 0 -0.802562 -2.554614 -0.956244 15 6 0 0.477040 -1.439883 0.879109 16 6 0 -3.950584 -0.773467 0.486204 17 6 0 -3.475571 -0.263001 -1.784828 18 6 0 2.650405 -0.987592 1.082684 19 6 0 -5.298683 -0.951645 0.214363 20 6 0 -4.820521 -0.432748 -2.110812 21 6 0 -3.192085 2.505230 1.346531 22 6 0 2.390507 -1.278497 2.401070 23 6 0 -5.711950 -0.773836 -1.101225 24 6 0 3.943080 -0.577631 0.508042 25 6 0 -2.781327 3.656174 -0.355293 26 6 0 5.136624 -0.633770 1.248537 27 6 0 3.992038 -0.111587 -0.817624 28 6 0 6.341467 -0.229401 0.690878 29 6 0 5.193322 0.293848 -1.384200 30 6 0 6.379599 0.240174 -0.633536 31 6 0 7.621585 0.657529 -1.212643 32 1 0 -1.548854 -2.039087 1.007436 33 1 0 -0.285963 1.042075 1.096289 34 1 0 -1.698038 0.385156 1.958120 35 1 0 -0.129968 -2.137547 -1.706191 36 1 0 -1.790834 -2.691609 -1.402273 37 1 0 -0.422042 -3.530775 -0.644213 38 1 0 -0.983311 1.201840 -1.348074 39 1 0 -2.756959 -0.002100 -2.552055 40 1 0 -5.996920 -1.216292 0.998197 41 1 0 -5.182004 -0.304745 -3.124329 42 1 0 -3.608866 2.072024 2.244796 43 1 0 3.068835 -1.262412 3.241281 44 1 0 -2.849774 4.419788 -1.117326 45 1 0 5.130175 -1.007809 2.267052 46 1 0 3.072247 -0.071941 -1.389490 47 1 0 7.257743 -0.278295 1.269270 48 1 0 5.221989 0.654776 -2.406740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421396 0.000000 3 F 8.749102 4.698279 0.000000 4 O 4.606824 4.274763 6.320739 0.000000 5 N 5.015641 3.451166 6.120146 2.971839 0.000000 6 N 2.577961 5.329390 8.723473 3.106269 4.806194 7 N 5.922096 4.603691 6.444327 2.839686 1.362079 8 N 7.103924 4.637923 5.994706 4.788318 2.198495 9 N 9.389390 12.811515 15.767331 9.476272 11.041502 10 C 3.844648 2.894118 5.685208 1.412445 2.475613 11 C 2.857814 3.143180 6.382998 2.402250 3.842783 12 C 3.610616 2.910400 6.398015 2.412846 1.452452 13 C 5.006537 2.380217 4.147359 2.430188 2.868346 14 C 3.975543 4.197496 6.432927 2.816421 5.034704 15 C 1.768987 4.156085 7.844770 3.020646 4.301354 16 C 5.219731 1.364266 3.599055 3.744793 3.352190 17 C 6.248293 3.629416 3.623895 2.764046 3.666045 18 C 2.557320 6.239805 9.977300 4.362046 5.620082 19 C 6.527351 2.346246 2.352389 4.881410 4.392667 20 C 7.393828 4.123983 2.362644 4.155414 4.638738 21 C 5.882890 3.496617 5.830799 4.204879 1.349549 22 C 1.728241 5.982529 10.147620 5.104442 5.800895 23 C 7.489448 3.605256 1.345366 5.012883 4.920696 24 C 4.002566 7.609305 11.127252 5.139482 6.570688 25 C 7.053738 5.130925 6.334626 4.048717 2.097486 26 C 4.736394 8.708693 12.438877 6.516263 7.713938 27 C 4.993198 8.020301 11.052498 4.833419 6.629738 28 C 6.112719 9.977190 13.536281 7.428605 8.726635 29 C 6.314760 9.380489 12.269761 6.001026 7.781625 30 C 6.799597 10.287365 13.467281 7.214732 8.764062 31 C 8.228174 11.676121 14.723887 8.438485 10.001385 32 H 2.805195 2.407452 6.070379 3.312694 4.090136 33 H 3.289231 3.882568 7.443582 2.556178 2.079235 34 H 3.261598 2.287997 6.423657 3.357295 2.064732 35 H 4.423988 5.026396 6.994450 2.512618 5.197760 36 H 4.841484 4.032749 5.509091 3.098496 5.172467 37 H 3.909700 4.726388 7.122513 3.846122 5.947263 38 H 5.196226 4.580498 6.400248 0.977065 2.499362 39 H 6.455110 4.503113 4.510312 2.343955 3.914090 40 H 6.931133 2.582371 2.615185 5.851639 5.067707 41 H 8.351601 5.207297 2.598267 4.781599 5.460878 42 H 5.755913 3.054331 5.824148 4.856847 2.135169 43 H 2.463751 6.786112 11.102607 6.139072 6.601768 44 H 8.006229 6.137665 6.793509 4.651894 3.139155 45 H 4.470200 8.694397 12.684722 7.025693 7.974714 46 H 4.914014 7.393312 10.123765 3.893242 5.962213 47 H 6.816590 10.840628 14.533613 8.472348 9.640991 48 H 7.135617 9.850659 12.381121 6.147474 8.078360 6 7 8 9 10 6 N 0.000000 7 N 5.137480 0.000000 8 N 6.987298 2.266551 0.000000 9 N 7.626798 10.677407 12.764981 0.000000 10 C 3.206944 2.992515 4.429917 10.332539 0.000000 11 C 2.491277 4.490291 5.877654 10.052836 1.567202 12 C 3.535871 2.436970 3.616156 10.335108 1.554647 13 C 4.658798 3.378360 4.203584 11.781679 1.537880 14 C 3.024527 5.420967 6.942108 10.106019 2.561468 15 C 1.296496 4.930495 6.484767 8.887203 2.545439 16 C 5.516808 4.195231 4.349478 12.889170 2.576568 17 C 5.484755 3.705100 4.556861 12.172433 2.555636 18 C 1.383780 6.000351 7.778379 6.880916 4.407199 19 C 6.852221 5.103454 4.828363 14.192553 3.870706 20 C 6.826092 4.696573 5.015728 13.534132 3.851273 21 C 6.051112 2.211972 1.324747 12.297624 3.540496 22 C 2.319763 6.448203 7.925092 7.796749 4.778642 23 C 7.394687 5.290623 5.123734 14.463530 4.339844 24 C 2.458370 6.708742 8.647029 5.408354 5.506482 25 C 6.452261 1.328192 1.359134 11.792962 4.093275 26 C 3.749266 7.900907 9.750081 4.843065 6.806799 27 C 2.834736 6.489894 8.608774 4.847202 5.546995 28 C 4.885605 8.751108 10.683589 3.517705 7.899266 29 C 4.221673 7.497178 9.649953 3.521442 6.839517 30 C 5.083154 8.577415 10.644699 2.596129 7.921612 31 C 6.481390 9.706293 11.790967 1.163622 9.239274 32 H 3.332098 4.980194 5.988584 10.958001 2.146781 33 H 2.937714 2.719912 4.220004 9.339797 2.161695 34 H 3.956983 3.315254 3.936612 10.968666 2.202006 35 H 2.783594 5.329647 7.111493 9.304844 2.824709 36 H 4.058536 5.525871 6.848862 11.058842 2.776486 37 H 3.266016 6.428616 7.903534 10.175137 3.511503 38 H 3.769211 2.002606 4.099534 9.622336 1.941996 39 H 5.251332 3.622536 4.897340 11.464832 2.716304 40 H 7.587492 5.911689 5.332655 15.035176 4.731894 41 H 7.571195 5.301685 5.641886 13.949055 4.724870 42 H 6.372055 3.239803 2.154408 12.899157 3.926577 43 H 3.361420 7.279800 8.653764 7.763809 5.792023 44 H 7.180078 2.106504 2.152426 11.993535 4.934384 45 H 4.109800 8.327072 10.020372 5.645012 7.111324 46 H 2.452855 5.734003 7.916018 5.668141 4.753080 47 H 5.852554 9.707778 11.575594 3.495607 8.884775 48 H 4.851745 7.621514 9.832834 3.502081 7.158662 11 12 13 14 15 11 C 0.000000 12 C 2.558824 0.000000 13 C 2.533789 2.539559 0.000000 14 C 1.537067 3.919411 3.098111 0.000000 15 C 1.507661 2.883451 3.869902 2.499706 0.000000 16 C 3.187032 3.084573 1.396422 3.893993 4.494702 17 C 3.560596 3.670569 1.399217 3.617045 4.909659 18 C 3.683116 4.373853 5.891098 4.305318 2.229243 19 C 4.463655 4.393940 2.455441 4.914767 5.834316 20 C 4.739714 4.830101 2.443624 4.688212 6.165883 21 C 4.842300 2.542144 3.458036 6.051001 5.407854 22 C 3.930230 4.490636 6.172480 4.805801 2.450258 23 C 5.083312 5.097699 2.802000 5.224393 6.532147 24 C 4.942321 5.485346 7.016713 5.345438 3.590905 25 C 5.629058 3.484400 4.090037 6.546032 6.173371 26 C 6.179612 6.640420 8.322693 6.620017 4.743207 27 C 5.211441 5.713473 7.009646 5.382916 4.122921 28 C 7.368736 7.760357 9.418694 7.691344 5.991010 29 C 6.574824 6.981076 8.276933 6.651880 5.511053 30 C 7.547116 7.916891 9.406827 7.713522 6.320672 31 C 8.923127 9.239167 10.704246 9.019415 7.734279 32 H 1.094476 2.837607 2.630898 2.163044 2.116544 33 H 2.845152 1.091417 3.465976 4.173240 2.605659 34 H 2.747192 1.088579 2.880082 4.235285 3.037433 35 H 2.164292 4.176251 3.561968 1.090297 2.745719 36 H 2.175738 4.261083 2.730276 1.092883 3.451779 37 H 2.170802 4.719460 4.040394 1.093183 2.738738 38 H 3.235603 2.422538 2.735519 3.781157 3.751223 39 H 3.735509 3.914731 2.130910 3.589096 4.929388 40 H 5.182108 5.066795 3.431018 5.708967 6.478915 41 H 5.619301 5.747474 3.430408 5.379778 7.024304 42 H 4.994174 2.878666 3.744724 6.287112 5.558168 43 H 4.967539 5.354205 7.168893 5.854631 3.511231 44 H 6.486984 4.468261 4.890172 7.270440 7.027744 45 H 6.370820 6.836443 8.603046 6.926732 4.874909 46 H 4.550468 5.101151 6.152739 4.622284 3.708491 47 H 8.311906 8.672575 10.408862 8.666202 6.890532 48 H 7.033743 7.404602 8.516260 6.978491 6.139946 16 17 18 19 20 16 C 0.000000 17 C 2.375668 0.000000 18 C 6.631342 6.802591 0.000000 19 C 1.386728 2.791904 7.996454 0.000000 20 C 2.759958 1.394263 8.143771 2.429882 0.000000 21 C 3.473519 4.189138 6.812057 4.203516 4.820450 22 C 6.643132 7.277627 1.374888 8.000760 8.548175 23 C 2.371147 2.393670 8.645469 1.390387 1.389335 24 C 7.896123 7.771269 1.472850 9.253989 9.147682 25 C 4.658003 4.229122 7.289448 5.281437 4.894838 26 C 9.120198 9.138308 2.516740 10.491244 10.510489 27 C 8.076094 7.531507 2.485665 9.385531 8.912726 28 C 10.308454 10.124450 3.788443 11.672266 11.510031 29 C 9.394072 8.695993 3.767496 10.685917 10.066427 30 C 10.440018 9.934941 4.284823 11.769522 11.317149 31 C 11.783417 11.149961 5.717304 13.098057 12.522037 32 H 2.764378 3.829289 4.329559 3.984057 4.796624 33 H 4.134954 4.491954 3.569593 5.466267 5.746548 34 H 2.929660 4.193971 4.643251 4.218100 5.193753 35 H 4.611336 3.835774 4.102523 5.640080 5.007130 36 H 3.451106 2.980406 5.366870 4.236270 3.844929 37 H 4.618571 4.615559 4.346249 5.583072 5.576316 38 H 4.008880 2.923675 4.889386 5.069629 4.240027 39 H 3.354216 1.083103 6.589545 3.874928 2.153705 40 H 2.155394 3.874428 8.650762 1.082575 3.415229 41 H 3.843441 2.169774 8.916943 3.402786 1.083638 42 H 3.362475 4.659183 7.063302 4.015061 5.168492 43 H 7.556570 8.312029 2.215886 8.903603 9.569491 44 H 5.545537 4.771341 8.020709 6.051681 5.330850 45 H 9.256702 9.541034 2.748162 10.629100 10.886356 46 H 7.302775 6.562524 2.669833 8.568471 7.933869 47 H 11.246554 11.159381 4.665348 12.618639 12.543256 48 H 9.723430 8.767933 4.635352 10.960625 10.105558 21 22 23 24 25 21 C 0.000000 22 C 6.825978 0.000000 23 C 4.805569 8.841412 0.000000 24 C 7.817779 2.546616 9.790190 0.000000 25 C 2.095137 7.661356 5.363762 7.993003 0.000000 26 C 8.901142 3.047157 11.101016 1.405714 9.147122 27 C 7.946252 3.779758 9.730693 1.406053 7.764551 28 C 9.939653 4.431190 12.198070 2.430423 9.970835 29 C 9.091873 4.965513 10.961066 2.429642 8.715441 30 C 10.033359 5.237180 12.143002 2.812229 9.781056 31 C 11.264938 6.646149 13.410606 4.244735 10.860364 32 H 4.844173 4.247267 4.835150 5.704961 5.984314 33 H 3.263279 3.775050 6.129268 4.566649 3.894540 34 H 2.664757 4.436231 5.178256 5.903549 4.150295 35 H 6.344372 4.894932 5.777907 4.891409 6.513204 36 H 6.043721 5.826313 4.375343 6.402810 6.509346 37 H 6.933221 4.717726 5.982700 5.394723 7.569804 38 H 3.720000 5.620570 5.130717 5.557068 3.200348 39 H 4.655644 7.256655 3.381192 7.388230 4.267239 40 H 4.673131 8.504167 2.164381 9.972549 5.992736 41 H 5.643078 9.424498 2.143324 9.825260 5.396266 42 H 1.080858 6.873347 4.870086 8.189559 3.155125 43 H 7.548796 1.079972 9.808070 2.950224 8.447024 44 H 3.138997 8.503535 5.930096 8.588299 1.080965 45 H 9.080133 2.756268 11.355690 2.165264 9.550984 46 H 7.305442 4.035951 8.816908 2.148185 7.016604 47 H 10.814476 5.096210 13.193852 3.414098 10.904228 48 H 9.397227 5.905072 11.103888 3.413267 8.790330 26 27 28 29 30 26 C 0.000000 27 C 2.419044 0.000000 28 C 1.387856 2.794508 0.000000 29 C 2.791952 1.388693 2.428575 0.000000 30 C 2.418877 2.420346 1.405713 1.404860 0.000000 31 C 3.728255 3.731111 2.459418 2.461332 1.432507 32 H 6.835836 6.143906 8.101379 7.524589 8.411194 33 H 5.677683 4.826520 6.760461 6.060960 6.932897 34 H 6.946533 6.350470 8.161937 7.659653 8.484452 35 H 6.223243 4.678140 7.160058 5.861124 7.012746 36 H 7.697478 6.359240 8.750890 7.595506 8.714488 37 H 6.547817 5.586145 7.643729 6.834298 7.777049 38 H 6.896772 5.173062 7.736805 6.243120 7.459747 39 H 8.783630 6.969160 9.661762 8.041047 9.338956 40 H 11.151583 10.212583 12.381607 11.540271 12.568296 41 H 11.211793 9.461567 12.138858 10.537255 11.839411 42 H 9.208553 8.480585 10.330554 9.685558 10.555090 43 H 2.939723 4.318728 4.275721 5.322637 5.313486 44 H 9.742602 8.211794 10.457699 9.043561 10.143202 45 H 1.085044 3.407902 2.134824 3.876847 3.395870 46 H 3.396541 1.083798 3.878212 2.152391 3.406972 47 H 2.150799 3.879143 1.084661 3.410291 2.158846 48 H 3.876685 2.150670 3.410314 1.084748 2.157825 31 32 33 34 35 31 C 0.000000 32 H 9.813125 0.000000 33 H 8.246718 3.331118 0.000000 34 H 9.848009 2.608258 1.779958 0.000000 35 H 8.254853 3.063772 4.241252 4.716995 0.000000 36 H 9.992313 2.508194 4.737915 4.557119 1.777028 37 H 9.086525 2.494550 4.894774 4.871839 1.776004 38 H 8.623158 4.046217 2.546905 3.479759 3.465249 39 H 10.485385 4.275373 4.528414 4.648974 3.489513 40 H 13.923458 4.523535 6.142057 4.686840 6.525607 41 H 12.981233 5.768813 6.602935 6.200425 5.558178 42 H 11.835443 4.761927 3.663544 2.564951 6.740439 43 H 6.652153 5.188095 4.600687 5.204234 5.956146 44 H 11.127130 6.922721 4.783530 5.202222 7.123394 45 H 4.592249 6.874561 5.908237 6.975692 6.688204 46 H 4.610843 5.565024 4.324084 5.845600 3.823769 47 H 2.677319 8.984714 7.660339 9.006702 8.178536 48 H 2.680286 8.047224 6.539017 8.186053 6.077111 36 37 38 39 40 36 H 0.000000 37 H 1.775514 0.000000 38 H 3.976679 4.817478 0.000000 39 H 3.080398 4.641470 2.458632 0.000000 40 H 5.062606 6.255686 6.040581 4.957409 0.000000 41 H 4.490281 6.262227 4.801448 2.509967 4.300026 42 H 6.268856 7.063539 4.534255 5.295047 4.250862 43 H 6.871796 5.694624 6.599591 8.312099 9.339243 44 H 7.195450 8.326414 3.727212 4.649748 6.793037 45 H 8.012459 6.757806 7.438172 9.297426 11.201147 46 H 5.523802 4.972829 4.251092 5.944415 9.447771 47 H 9.738479 8.556818 8.772472 10.722549 13.290576 48 H 7.834982 7.244338 6.318687 8.007260 11.872591 41 42 43 44 45 41 H 0.000000 42 H 6.078758 0.000000 43 H 10.464915 7.530148 0.000000 44 H 5.638135 4.170381 9.290574 0.000000 45 H 11.657715 9.265890 2.294138 10.227043 0.000000 46 H 8.437803 7.902018 4.781346 7.437743 4.298979 47 H 13.192866 11.160593 4.733314 11.398671 2.460550 48 H 10.472759 10.081140 6.341279 8.999514 4.961547 46 47 48 46 H 0.000000 47 H 4.962858 0.000000 48 H 2.486826 4.304412 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821136 0.0625687 0.0598405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5206275296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4618261204 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48334084 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000270 0.000000330 0.000000326 2 9 -0.000000163 0.000000602 -0.000000039 3 9 -0.000000005 0.000000427 -0.000000198 4 8 0.000000039 -0.000000117 -0.000000088 5 7 0.000000177 0.000000247 -0.000000464 6 7 -0.000000095 -0.000000191 0.000000267 7 7 0.000000277 0.000000147 -0.000000528 8 7 0.000000290 0.000000398 -0.000000699 9 7 0.000000172 -0.000001136 0.000000250 10 6 -0.000000042 0.000000160 -0.000000026 11 6 -0.000000178 0.000000156 0.000000219 12 6 -0.000000016 0.000000241 -0.000000248 13 6 0.000000030 0.000000214 -0.000000102 14 6 -0.000000186 -0.000000049 0.000000327 15 6 -0.000000145 0.000000147 0.000000133 16 6 -0.000000095 0.000000460 -0.000000065 17 6 0.000000115 0.000000036 -0.000000133 18 6 -0.000000184 -0.000000019 0.000000234 19 6 -0.000000078 0.000000518 -0.000000121 20 6 0.000000048 0.000000116 -0.000000173 21 6 0.000000151 0.000000517 -0.000000524 22 6 -0.000000201 0.000000120 0.000000309 23 6 -0.000000012 0.000000367 -0.000000164 24 6 -0.000000055 -0.000000317 0.000000288 25 6 0.000000430 0.000000175 -0.000000740 26 6 -0.000000145 -0.000000294 0.000000358 27 6 -0.000000010 -0.000000526 0.000000235 28 6 -0.000000064 -0.000000553 0.000000427 29 6 0.000000019 -0.000000690 0.000000136 30 6 0.000000065 -0.000000751 0.000000265 31 6 0.000000265 -0.000000731 0.000000194 32 1 -0.000000231 0.000000274 0.000000226 33 1 0.000000083 0.000000204 -0.000000179 34 1 -0.000000049 0.000000451 -0.000000156 35 1 -0.000000113 -0.000000264 0.000000339 36 1 -0.000000174 -0.000000059 0.000000316 37 1 -0.000000284 -0.000000077 0.000000510 38 1 0.000000194 -0.000000146 -0.000000216 39 1 0.000000126 -0.000000140 -0.000000143 40 1 -0.000000151 0.000000713 -0.000000117 41 1 0.000000143 0.000000000 -0.000000216 42 1 0.000000097 0.000000691 -0.000000508 43 1 -0.000000272 0.000000212 0.000000331 44 1 0.000000467 0.000000095 -0.000000838 45 1 -0.000000180 -0.000000154 0.000000360 46 1 0.000000061 -0.000000477 0.000000148 47 1 -0.000000044 -0.000000505 0.000000381 48 1 0.000000191 -0.000000826 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001136 RMS 0.000000324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000033 Search for a local minimum. Step number 30 out of a maximum of 200 All quantities printed in internal units (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 23 27 30 DE= 2.55D-11 DEPred=-4.33D-12 R=-5.88D+00 Trust test=-5.88D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00233 0.00303 0.00348 0.00524 0.00577 Eigenvalues --- 0.00742 0.00956 0.01067 0.01455 0.01525 Eigenvalues --- 0.01738 0.01861 0.01885 0.01973 0.02010 Eigenvalues --- 0.02082 0.02087 0.02107 0.02132 0.02145 Eigenvalues --- 0.02154 0.02161 0.02172 0.02196 0.02198 Eigenvalues --- 0.02225 0.02229 0.02238 0.02295 0.02356 Eigenvalues --- 0.02455 0.02704 0.03116 0.04309 0.04738 Eigenvalues --- 0.04857 0.04952 0.05321 0.05558 0.05625 Eigenvalues --- 0.05697 0.05862 0.06377 0.07068 0.07213 Eigenvalues --- 0.07659 0.08185 0.08748 0.09336 0.11813 Eigenvalues --- 0.12756 0.14892 0.15893 0.15927 0.15966 Eigenvalues --- 0.15998 0.16002 0.16004 0.16007 0.16019 Eigenvalues --- 0.16035 0.16046 0.16139 0.17215 0.17609 Eigenvalues --- 0.18307 0.19366 0.20603 0.21689 0.22035 Eigenvalues --- 0.22707 0.22966 0.23519 0.23666 0.23905 Eigenvalues --- 0.23970 0.24473 0.24681 0.24896 0.24986 Eigenvalues --- 0.25056 0.25095 0.25454 0.25838 0.26417 Eigenvalues --- 0.26631 0.27530 0.29383 0.29643 0.31410 Eigenvalues --- 0.32073 0.32718 0.34082 0.34398 0.34482 Eigenvalues --- 0.34573 0.34724 0.34836 0.35073 0.35396 Eigenvalues --- 0.35421 0.35464 0.35487 0.35548 0.35616 Eigenvalues --- 0.35796 0.35867 0.35899 0.36050 0.36296 Eigenvalues --- 0.38086 0.40243 0.41060 0.42145 0.42594 Eigenvalues --- 0.43744 0.44347 0.44735 0.44795 0.45925 Eigenvalues --- 0.46256 0.46483 0.46833 0.47027 0.47427 Eigenvalues --- 0.47730 0.48187 0.49113 0.50536 0.51708 Eigenvalues --- 0.52876 0.53523 0.54129 0.56326 0.57538 Eigenvalues --- 0.61210 0.64118 1.25541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.94920443D-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= 2.33408585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34290 0.00000 0.00000 0.00000 0.00000 3.34290 R2 3.26590 -0.00000 0.00000 0.00000 0.00000 3.26590 R3 2.57809 -0.00000 0.00000 0.00000 0.00000 2.57809 R4 2.54237 -0.00000 0.00000 -0.00000 -0.00000 2.54237 R5 2.66913 -0.00000 0.00000 0.00000 0.00000 2.66913 R6 1.84638 -0.00000 0.00000 0.00000 0.00000 1.84638 R7 2.57396 0.00000 0.00000 0.00000 0.00000 2.57396 R8 2.74474 -0.00000 0.00000 -0.00000 -0.00000 2.74474 R9 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R10 2.45002 -0.00000 0.00000 0.00000 0.00000 2.45002 R11 2.61497 -0.00000 0.00000 -0.00000 -0.00000 2.61497 R12 2.50992 -0.00000 0.00000 -0.00000 -0.00000 2.50992 R13 2.50341 -0.00000 0.00000 -0.00000 -0.00000 2.50341 R14 2.56839 0.00000 0.00000 -0.00000 -0.00000 2.56839 R15 2.19893 -0.00000 0.00000 -0.00000 -0.00000 2.19893 R16 2.96158 -0.00000 0.00000 -0.00000 -0.00000 2.96158 R17 2.93786 -0.00000 0.00000 -0.00000 -0.00000 2.93786 R18 2.90617 -0.00000 0.00000 -0.00000 -0.00000 2.90617 R19 2.90464 -0.00000 0.00000 0.00000 0.00000 2.90464 R20 2.84907 0.00000 0.00000 -0.00000 -0.00000 2.84907 R21 2.06826 0.00000 0.00000 0.00000 0.00000 2.06826 R22 2.06248 0.00000 0.00000 0.00000 0.00000 2.06248 R23 2.05712 -0.00000 0.00000 0.00000 0.00000 2.05712 R24 2.63886 -0.00000 0.00000 0.00000 0.00000 2.63886 R25 2.64414 -0.00000 0.00000 0.00000 0.00000 2.64414 R26 2.06036 -0.00000 0.00000 -0.00000 -0.00000 2.06036 R27 2.06525 -0.00000 0.00000 0.00000 0.00000 2.06525 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R30 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R31 2.04677 -0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59816 0.00000 0.00000 0.00000 0.00000 2.59816 R33 2.78328 -0.00000 0.00000 0.00000 0.00000 2.78328 R34 2.62745 -0.00000 0.00000 -0.00000 -0.00000 2.62745 R35 2.04577 -0.00000 0.00000 -0.00000 -0.00000 2.04577 R36 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R37 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R38 2.04252 -0.00000 0.00000 -0.00000 -0.00000 2.04252 R39 2.04085 -0.00000 0.00000 0.00000 0.00000 2.04085 R40 2.65642 0.00000 0.00000 -0.00000 -0.00000 2.65642 R41 2.65705 0.00000 0.00000 0.00000 0.00000 2.65705 R42 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R43 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R44 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R45 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R46 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R47 2.65641 0.00000 0.00000 0.00000 0.00000 2.65641 R48 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R49 2.65480 0.00000 0.00000 0.00000 0.00000 2.65480 R50 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R51 2.70705 0.00000 0.00000 0.00000 0.00000 2.70705 A1 1.55242 0.00000 0.00000 0.00000 0.00000 1.55242 A2 1.87308 -0.00000 0.00000 -0.00000 -0.00000 1.87308 A3 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A4 1.90799 0.00000 0.00000 -0.00000 -0.00000 1.90798 A5 2.27282 0.00000 0.00000 -0.00000 -0.00000 2.27282 A6 1.96369 0.00000 0.00000 -0.00000 -0.00000 1.96369 A7 1.78811 -0.00000 0.00000 -0.00000 -0.00000 1.78811 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.89762 -0.00000 0.00000 0.00000 0.00000 1.89762 A11 1.93457 0.00000 0.00000 -0.00000 -0.00000 1.93457 A12 1.92159 0.00000 0.00000 -0.00000 -0.00000 1.92159 A13 1.90890 -0.00000 0.00000 0.00000 0.00000 1.90890 A14 1.92697 -0.00000 0.00000 0.00000 0.00000 1.92697 A15 1.94085 -0.00000 0.00000 -0.00000 -0.00000 1.94085 A16 1.95017 0.00000 0.00000 -0.00000 -0.00000 1.95017 A17 1.85281 0.00000 0.00000 0.00000 0.00000 1.85281 A18 1.92624 -0.00000 0.00000 -0.00000 -0.00000 1.92624 A19 1.90962 0.00000 0.00000 -0.00000 -0.00000 1.90962 A20 1.88146 -0.00000 0.00000 0.00000 0.00000 1.88146 A21 1.93345 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.88207 0.00000 0.00000 0.00000 0.00000 1.88207 A24 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A25 1.94807 0.00000 0.00000 -0.00000 -0.00000 1.94807 A26 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A27 2.14242 -0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03112 0.00000 0.00000 -0.00000 -0.00000 2.03112 A30 1.91557 -0.00000 0.00000 -0.00000 -0.00000 1.91557 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.92156 0.00000 0.00000 0.00000 0.00000 1.92156 A33 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A34 1.89988 -0.00000 0.00000 -0.00000 -0.00000 1.89988 A35 1.89581 -0.00000 0.00000 -0.00000 -0.00000 1.89581 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.11568 -0.00000 0.00000 0.00000 0.00000 2.11568 A38 2.18485 0.00000 0.00000 -0.00000 -0.00000 2.18485 A39 2.07904 0.00000 0.00000 0.00000 0.00000 2.07904 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.199366D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726734 -1.696077 2.611547 2 9 0 -3.550291 -0.946001 1.778962 3 9 0 -7.014193 -0.940453 -1.395180 4 8 0 -0.806510 0.243643 -1.275544 5 7 0 -2.093888 2.005851 0.741658 6 7 0 1.552140 -1.086229 0.246663 7 7 0 -1.822049 2.737741 -0.374452 8 7 0 -3.647225 3.560726 0.687941 9 7 0 8.631055 0.996777 -1.681572 10 6 0 -1.513122 -0.230164 -0.148066 11 6 0 -0.883780 -1.608458 0.252380 12 6 0 -1.344789 0.791171 1.011877 13 6 0 -3.002321 -0.426040 -0.478205 14 6 0 -0.802562 -2.554616 -0.956240 15 6 0 0.477040 -1.439883 0.879111 16 6 0 -3.950584 -0.773465 0.486205 17 6 0 -3.475571 -0.263005 -1.784828 18 6 0 2.650405 -0.987592 1.082685 19 6 0 -5.298683 -0.951644 0.214364 20 6 0 -4.820521 -0.432752 -2.110811 21 6 0 -3.192085 2.505231 1.346525 22 6 0 2.390508 -1.278496 2.401072 23 6 0 -5.711950 -0.773837 -1.101223 24 6 0 3.943079 -0.577631 0.508042 25 6 0 -2.781325 3.656172 -0.355300 26 6 0 5.136627 -0.633787 1.248531 27 6 0 3.992034 -0.111570 -0.817618 28 6 0 6.341470 -0.229417 0.690873 29 6 0 5.193317 0.293867 -1.384194 30 6 0 6.379598 0.240177 -0.633535 31 6 0 7.621583 0.657534 -1.212642 32 1 0 -1.548854 -2.039086 1.007439 33 1 0 -0.285962 1.042075 1.096287 34 1 0 -1.698038 0.385159 1.958119 35 1 0 -0.129968 -2.137551 -1.706187 36 1 0 -1.790835 -2.691612 -1.402269 37 1 0 -0.422043 -3.530777 -0.644207 38 1 0 -0.983310 1.201837 -1.348075 39 1 0 -2.756958 -0.002105 -2.552056 40 1 0 -5.996920 -1.216288 0.998199 41 1 0 -5.182004 -0.304751 -3.124329 42 1 0 -3.608867 2.072027 2.244790 43 1 0 3.068835 -1.262408 3.241282 44 1 0 -2.849771 4.419785 -1.117335 45 1 0 5.130180 -1.007842 2.267040 46 1 0 3.072241 -0.071910 -1.389479 47 1 0 7.257748 -0.278325 1.269259 48 1 0 5.221982 0.654810 -2.406728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421398 0.000000 3 F 8.749102 4.698279 0.000000 4 O 4.606825 4.274763 6.320738 0.000000 5 N 5.015642 3.451165 6.120146 2.971838 0.000000 6 N 2.577961 5.329391 8.723472 3.106269 4.806193 7 N 5.922097 4.603691 6.444328 2.839686 1.362080 8 N 7.103926 4.637922 5.994705 4.788317 2.198495 9 N 9.389390 12.811514 15.767330 9.476271 11.041498 10 C 3.844648 2.894118 5.685208 1.412445 2.475613 11 C 2.857814 3.143180 6.382997 2.402250 3.842783 12 C 3.610617 2.910400 6.398015 2.412846 1.452452 13 C 5.006537 2.380217 4.147359 2.430188 2.868346 14 C 3.975543 4.197497 6.432927 2.816421 5.034703 15 C 1.768987 4.156086 7.844770 3.020646 4.301354 16 C 5.219732 1.364266 3.599055 3.744793 3.352190 17 C 6.248294 3.629416 3.623895 2.764046 3.666045 18 C 2.557320 6.239805 9.977299 4.362046 5.620082 19 C 6.527352 2.346246 2.352389 4.881410 4.392667 20 C 7.393828 4.123983 2.362644 4.155414 4.638738 21 C 5.882892 3.496615 5.830797 4.204878 1.349549 22 C 1.728241 5.982530 10.147620 5.104443 5.800895 23 C 7.489449 3.605256 1.345366 5.012883 4.920696 24 C 4.002565 7.609306 11.127251 5.139481 6.570687 25 C 7.053739 5.130925 6.334626 4.048716 2.097486 26 C 4.736394 8.708696 12.438878 6.516265 7.713945 27 C 4.993197 8.020297 11.052496 4.833414 6.629725 28 C 6.112719 9.977192 13.536282 7.428606 8.726641 29 C 6.314760 9.380486 12.269759 6.001021 7.781613 30 C 6.799596 10.287364 13.467281 7.214731 8.764059 31 C 8.228174 11.676121 14.723887 8.438484 10.001381 32 H 2.805195 2.407453 6.070379 3.312694 4.090136 33 H 3.289232 3.882568 7.443582 2.556178 2.079235 34 H 3.261599 2.287996 6.423657 3.357295 2.064732 35 H 4.423987 5.026396 6.994450 2.512618 5.197759 36 H 4.841483 4.032750 5.509091 3.098496 5.172467 37 H 3.909699 4.726389 7.122513 3.846121 5.947263 38 H 5.196226 4.580498 6.400249 0.977065 2.499361 39 H 6.455110 4.503113 4.510312 2.343954 3.914090 40 H 6.931134 2.582371 2.615185 5.851638 5.067707 41 H 8.351601 5.207297 2.598267 4.781599 5.460878 42 H 5.755915 3.054329 5.824145 4.856846 2.135169 43 H 2.463752 6.786113 11.102608 6.139072 6.601768 44 H 8.006230 6.137665 6.793510 4.651893 3.139155 45 H 4.470200 8.694402 12.684724 7.025697 7.974729 46 H 4.914013 7.393306 10.123762 3.893233 5.962191 47 H 6.816590 10.840632 14.533615 8.472351 9.641001 48 H 7.135616 9.850654 12.381118 6.147467 8.078341 6 7 8 9 10 6 N 0.000000 7 N 5.137478 0.000000 8 N 6.987297 2.266551 0.000000 9 N 7.626798 10.677402 12.764976 0.000000 10 C 3.206944 2.992515 4.429916 10.332539 0.000000 11 C 2.491277 4.490291 5.877653 10.052836 1.567202 12 C 3.535870 2.436970 3.616156 10.335106 1.554647 13 C 4.658798 3.378360 4.203582 11.781679 1.537880 14 C 3.024526 5.420967 6.942107 10.106020 2.561468 15 C 1.296496 4.930495 6.484767 8.887203 2.545439 16 C 5.516808 4.195231 4.349476 12.889169 2.576568 17 C 5.484754 3.705101 4.556860 12.172432 2.555636 18 C 1.383780 6.000350 7.778378 6.880917 4.407199 19 C 6.852221 5.103455 4.828361 14.192552 3.870706 20 C 6.826091 4.696574 5.015726 13.534131 3.851272 21 C 6.051112 2.211972 1.324747 12.297620 3.540496 22 C 2.319763 6.448203 7.925093 7.796749 4.778643 23 C 7.394686 5.290625 5.123733 14.463529 4.339844 24 C 2.458370 6.708740 8.647028 5.408354 5.506482 25 C 6.452259 1.328192 1.359134 11.792956 4.093275 26 C 3.749265 7.900914 9.750090 4.843065 6.806802 27 C 2.834738 6.489879 8.608760 4.847202 5.546990 28 C 4.885604 8.751113 10.683596 3.517705 7.899267 29 C 4.221674 7.497164 9.649938 3.521443 6.839514 30 C 5.083154 8.577410 10.644695 2.596129 7.921611 31 C 6.481390 9.706287 11.790962 1.163622 9.239273 32 H 3.332099 4.980195 5.988584 10.958002 2.146781 33 H 2.937713 2.719911 4.220004 9.339794 2.161696 34 H 3.956983 3.315254 3.936612 10.968664 2.202006 35 H 2.783593 5.329647 7.111492 9.304846 2.824709 36 H 4.058536 5.525872 6.848861 11.058843 2.776486 37 H 3.266016 6.428616 7.903533 10.175139 3.511503 38 H 3.769210 2.002605 4.099532 9.622333 1.941996 39 H 5.251331 3.622537 4.897339 11.464831 2.716303 40 H 7.587492 5.911689 5.332654 15.035176 4.731894 41 H 7.571194 5.301686 5.641884 13.949055 4.724870 42 H 6.372055 3.239803 2.154408 12.899155 3.926575 43 H 3.361420 7.279799 8.653765 7.763807 5.792024 44 H 7.180077 2.106504 2.152426 11.993528 4.934383 45 H 4.109798 8.327087 10.020390 5.645013 7.111328 46 H 2.452858 5.733977 7.915993 5.668142 4.753072 47 H 5.852553 9.707788 11.575607 3.495607 8.884778 48 H 4.851747 7.621491 9.832811 3.502081 7.158656 11 12 13 14 15 11 C 0.000000 12 C 2.558824 0.000000 13 C 2.533788 2.539559 0.000000 14 C 1.537067 3.919411 3.098111 0.000000 15 C 1.507661 2.883451 3.869902 2.499705 0.000000 16 C 3.187032 3.084572 1.396422 3.893994 4.494702 17 C 3.560596 3.670569 1.399217 3.617045 4.909659 18 C 3.683116 4.373853 5.891098 4.305318 2.229243 19 C 4.463655 4.393940 2.455441 4.914767 5.834316 20 C 4.739714 4.830102 2.443624 4.688212 6.165882 21 C 4.842299 2.542144 3.458035 6.051000 5.407854 22 C 3.930230 4.490637 6.172481 4.805801 2.450258 23 C 5.083312 5.097699 2.802000 5.224393 6.532147 24 C 4.942321 5.485346 7.016712 5.345438 3.590905 25 C 5.629057 3.484400 4.090037 6.546031 6.173370 26 C 6.179611 6.640426 8.322695 6.620013 4.743206 27 C 5.211442 5.713464 7.009643 5.382922 4.122922 28 C 7.368735 7.760361 9.418696 7.691341 5.991009 29 C 6.574825 6.981067 8.276930 6.651885 5.511054 30 C 7.547116 7.916889 9.406826 7.713523 6.320672 31 C 8.923128 9.239165 10.704245 9.019417 7.734280 32 H 1.094476 2.837607 2.630898 2.163044 2.116545 33 H 2.845152 1.091417 3.465976 4.173240 2.605658 34 H 2.747192 1.088579 2.880082 4.235285 3.037433 35 H 2.164292 4.176251 3.561969 1.090297 2.745718 36 H 2.175738 4.261083 2.730276 1.092883 3.451779 37 H 2.170802 4.719460 4.040394 1.093183 2.738738 38 H 3.235602 2.422537 2.735519 3.781157 3.751222 39 H 3.735509 3.914731 2.130910 3.589095 4.929387 40 H 5.182108 5.066795 3.431018 5.708967 6.478915 41 H 5.619301 5.747474 3.430408 5.379778 7.024303 42 H 4.994173 2.878666 3.744722 6.287111 5.558168 43 H 4.967539 5.354205 7.168893 5.854631 3.511232 44 H 6.486984 4.468261 4.890172 7.270439 7.027744 45 H 6.370817 6.836454 8.603049 6.926722 4.874907 46 H 4.550470 5.101134 6.152733 4.622296 3.708492 47 H 8.311905 8.672583 10.408865 8.666196 6.890532 48 H 7.033745 7.404589 8.516255 6.978501 6.139948 16 17 18 19 20 16 C 0.000000 17 C 2.375668 0.000000 18 C 6.631342 6.802590 0.000000 19 C 1.386728 2.791904 7.996454 0.000000 20 C 2.759958 1.394263 8.143771 2.429882 0.000000 21 C 3.473518 4.189137 6.812057 4.203514 4.820449 22 C 6.643133 7.277627 1.374888 8.000761 8.548175 23 C 2.371147 2.393670 8.645469 1.390387 1.389335 24 C 7.896123 7.771268 1.472850 9.253988 9.147681 25 C 4.658003 4.229122 7.289447 5.281437 4.894838 26 C 9.120200 9.138309 2.516740 10.491245 10.510489 27 C 8.076091 7.531504 2.485665 9.385528 8.912723 28 C 10.308455 10.124451 3.788443 11.672267 11.510031 29 C 9.394069 8.695990 3.767496 10.685914 10.066425 30 C 10.440017 9.934939 4.284823 11.769521 11.317148 31 C 11.783416 11.149960 5.717304 13.098056 12.522036 32 H 2.764378 3.829289 4.329559 3.984058 4.796624 33 H 4.134954 4.491955 3.569592 5.466267 5.746548 34 H 2.929660 4.193970 4.643252 4.218100 5.193753 35 H 4.611336 3.835774 4.102522 5.640080 5.007130 36 H 3.451107 2.980406 5.366870 4.236271 3.844929 37 H 4.618572 4.615559 4.346249 5.583072 5.576316 38 H 4.008880 2.923676 4.889384 5.069629 4.240028 39 H 3.354216 1.083103 6.589545 3.874928 2.153705 40 H 2.155394 3.874428 8.650762 1.082575 3.415229 41 H 3.843441 2.169774 8.916942 3.402786 1.083638 42 H 3.362472 4.659180 7.063303 4.015058 5.168490 43 H 7.556571 8.312029 2.215886 8.903604 9.569492 44 H 5.545537 4.771341 8.020707 6.051681 5.330851 45 H 9.256705 9.541036 2.748162 10.629103 10.886357 46 H 7.302769 6.562519 2.669833 8.568466 7.933865 47 H 11.246557 11.159382 4.665348 12.618642 12.543257 48 H 9.723426 8.767929 4.635353 10.960621 10.105554 21 22 23 24 25 21 C 0.000000 22 C 6.825980 0.000000 23 C 4.805568 8.841412 0.000000 24 C 7.817779 2.546616 9.790190 0.000000 25 C 2.095137 7.661357 5.363763 7.993001 0.000000 26 C 8.901151 3.047158 11.101017 1.405714 9.147130 27 C 7.946240 3.779757 9.730690 1.406053 7.764535 28 C 9.939660 4.431191 12.198070 2.430423 9.970841 29 C 9.091861 4.965511 10.961064 2.429642 8.715426 30 C 10.033356 5.237180 12.143002 2.812229 9.781051 31 C 11.264934 6.646148 13.410605 4.244735 10.860358 32 H 4.844172 4.247267 4.835150 5.704961 5.984314 33 H 3.263279 3.775050 6.129268 4.566648 3.894540 34 H 2.664757 4.436232 5.178256 5.903549 4.150295 35 H 6.344371 4.894931 5.777907 4.891408 6.513204 36 H 6.043720 5.826313 4.375343 6.402810 6.509345 37 H 6.933220 4.717725 5.982700 5.394723 7.569803 38 H 3.719999 5.620569 5.130717 5.557067 3.200347 39 H 4.655642 7.256655 3.381192 7.388229 4.267239 40 H 4.673130 8.504168 2.164381 9.972549 5.992736 41 H 5.643076 9.424498 2.143324 9.825259 5.396266 42 H 1.080858 6.873349 4.870083 8.189559 3.155125 43 H 7.548797 1.079972 9.808070 2.950224 8.447024 44 H 3.138997 8.503535 5.930097 8.588296 1.080965 45 H 9.080150 2.756270 11.355692 2.165263 9.551001 46 H 7.305419 4.035949 8.816904 2.148185 7.016577 47 H 10.814488 5.096211 13.193854 3.414098 10.904240 48 H 9.397207 5.905071 11.103884 3.413267 8.790305 26 27 28 29 30 26 C 0.000000 27 C 2.419044 0.000000 28 C 1.387856 2.794509 0.000000 29 C 2.791952 1.388693 2.428576 0.000000 30 C 2.418877 2.420346 1.405713 1.404860 0.000000 31 C 3.728255 3.731111 2.459418 2.461332 1.432507 32 H 6.835835 6.143907 8.101378 7.524590 8.411195 33 H 5.677690 4.826508 6.760467 6.060949 6.932894 34 H 6.946539 6.350462 8.161942 7.659645 8.484450 35 H 6.223237 4.678147 7.160054 5.861130 7.012747 36 H 7.697474 6.359246 8.750887 7.595511 8.714489 37 H 6.547810 5.586155 7.643724 6.834307 7.777051 38 H 6.896775 5.173052 7.736808 6.243111 7.459744 39 H 8.783630 6.969157 9.661762 8.041044 9.338955 40 H 11.151585 10.212581 12.381609 11.540268 12.568296 41 H 11.211793 9.461564 12.138858 10.537253 11.839410 42 H 9.208563 8.480574 10.330562 9.685547 10.555088 43 H 2.939725 4.318725 4.275721 5.322635 5.313485 44 H 9.742610 8.211778 10.457705 9.043543 10.143197 45 H 1.085044 3.407902 2.134824 3.876847 3.395870 46 H 3.396541 1.083798 3.878212 2.152391 3.406973 47 H 2.150799 3.879143 1.084661 3.410291 2.158846 48 H 3.876685 2.150670 3.410314 1.084748 2.157825 31 32 33 34 35 31 C 0.000000 32 H 9.813126 0.000000 33 H 8.246715 3.331118 0.000000 34 H 9.848007 2.608258 1.779958 0.000000 35 H 8.254855 3.063772 4.241252 4.716995 0.000000 36 H 9.992314 2.508194 4.737915 4.557119 1.777028 37 H 9.086527 2.494550 4.894774 4.871839 1.776004 38 H 8.623155 4.046217 2.546905 3.479758 3.465249 39 H 10.485384 4.275372 4.528414 4.648974 3.489513 40 H 13.923457 4.523536 6.142057 4.686840 6.525608 41 H 12.981231 5.768813 6.602935 6.200425 5.558178 42 H 11.835440 4.761926 3.663544 2.564951 6.740438 43 H 6.652152 5.188096 4.600686 5.204235 5.956145 44 H 11.127123 6.922721 4.783530 5.202222 7.123393 45 H 4.592249 6.874559 5.908251 6.975704 6.688194 46 H 4.610843 5.565026 4.324063 5.845586 3.823783 47 H 2.677320 8.984713 7.660348 9.006710 8.178530 48 H 2.680286 8.047226 6.539002 8.186042 6.077122 36 37 38 39 40 36 H 0.000000 37 H 1.775514 0.000000 38 H 3.976679 4.817478 0.000000 39 H 3.080397 4.641470 2.458633 0.000000 40 H 5.062606 6.255687 6.040581 4.957409 0.000000 41 H 4.490281 6.262226 4.801449 2.509967 4.300026 42 H 6.268854 7.063538 4.534254 5.295045 4.250859 43 H 6.871796 5.694624 6.599590 8.312099 9.339244 44 H 7.195450 8.326413 3.727212 4.649748 6.793038 45 H 8.012450 6.757791 7.438179 9.297427 11.201151 46 H 5.523812 4.972847 4.251075 5.944410 9.447766 47 H 9.738473 8.556809 8.772477 10.722550 13.290578 48 H 7.834991 7.244352 6.318674 8.007256 11.872587 41 42 43 44 45 41 H 0.000000 42 H 6.078755 0.000000 43 H 10.464915 7.530150 0.000000 44 H 5.638136 4.170381 9.290573 0.000000 45 H 11.657716 9.265907 2.294143 10.227060 0.000000 46 H 8.437800 7.901998 4.781343 7.437715 4.298979 47 H 13.192866 11.160606 4.733316 11.398684 2.460550 48 H 10.472756 10.081122 6.341276 8.999487 4.961548 46 47 48 46 H 0.000000 47 H 4.962859 0.000000 48 H 2.486827 4.304413 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821136 0.0625687 0.0598405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5207308949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4619294768 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.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. SCF Done: E(RB3LYP) = -1795.48334084 A.U. after 4 cycles NFock= 4 Conv=0.84D-09 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 0.000000327 0.000000322 2 9 -0.000000154 0.000000607 -0.000000039 3 9 -0.000000033 0.000000429 -0.000000203 4 8 0.000000075 -0.000000110 -0.000000083 5 7 0.000000130 0.000000303 -0.000000428 6 7 -0.000000103 -0.000000120 0.000000246 7 7 0.000000285 0.000000109 -0.000000512 8 7 0.000000306 0.000000411 -0.000000727 9 7 0.000000205 -0.000001044 0.000000237 10 6 0.000000004 0.000000108 -0.000000048 11 6 -0.000000175 0.000000113 0.000000182 12 6 0.000000013 0.000000300 -0.000000199 13 6 -0.000000042 0.000000206 -0.000000148 14 6 -0.000000185 -0.000000083 0.000000327 15 6 -0.000000143 0.000000100 0.000000198 16 6 -0.000000049 0.000000441 -0.000000084 17 6 0.000000109 0.000000038 -0.000000085 18 6 -0.000000133 -0.000000072 0.000000271 19 6 -0.000000075 0.000000518 -0.000000088 20 6 0.000000080 0.000000123 -0.000000180 21 6 0.000000184 0.000000508 -0.000000525 22 6 -0.000000233 0.000000138 0.000000286 23 6 -0.000000014 0.000000373 -0.000000217 24 6 -0.000000067 -0.000000280 0.000000226 25 6 0.000000398 0.000000202 -0.000000733 26 6 -0.000000116 -0.000000291 0.000000323 27 6 0.000000075 -0.000000497 0.000000192 28 6 -0.000000032 -0.000000462 0.000000270 29 6 0.000000135 -0.000000712 0.000000240 30 6 0.000000038 -0.000000679 0.000000224 31 6 0.000000026 -0.000000972 0.000000306 32 1 -0.000000229 0.000000294 0.000000235 33 1 0.000000049 0.000000187 -0.000000190 34 1 -0.000000048 0.000000462 -0.000000151 35 1 -0.000000115 -0.000000260 0.000000319 36 1 -0.000000166 -0.000000050 0.000000321 37 1 -0.000000292 -0.000000062 0.000000515 38 1 0.000000186 -0.000000129 -0.000000250 39 1 0.000000114 -0.000000144 -0.000000134 40 1 -0.000000170 0.000000704 -0.000000100 41 1 0.000000137 -0.000000003 -0.000000211 42 1 0.000000101 0.000000677 -0.000000507 43 1 -0.000000258 0.000000206 0.000000324 44 1 0.000000471 0.000000094 -0.000000834 45 1 -0.000000197 -0.000000138 0.000000400 46 1 0.000000089 -0.000000510 0.000000162 47 1 -0.000000083 -0.000000487 0.000000382 48 1 0.000000182 -0.000000876 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001044 RMS 0.000000323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000015 Search for a local minimum. Step number 31 out of a maximum of 200 All quantities printed in internal units (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 31 DE= -6.64D-11 DEPred=-4.20D-12 R= 1.58D+01 Trust test= 1.58D+01 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00179 0.00242 0.00347 0.00413 0.00558 Eigenvalues --- 0.00690 0.00959 0.01068 0.01358 0.01466 Eigenvalues --- 0.01737 0.01862 0.01896 0.01974 0.02010 Eigenvalues --- 0.02082 0.02088 0.02107 0.02131 0.02139 Eigenvalues --- 0.02152 0.02161 0.02169 0.02193 0.02199 Eigenvalues --- 0.02208 0.02227 0.02238 0.02271 0.02362 Eigenvalues --- 0.02451 0.02776 0.03121 0.04315 0.04680 Eigenvalues --- 0.04833 0.04946 0.05470 0.05567 0.05613 Eigenvalues --- 0.05715 0.05909 0.06522 0.07036 0.07247 Eigenvalues --- 0.07721 0.08159 0.08837 0.09339 0.11688 Eigenvalues --- 0.12605 0.14959 0.15858 0.15937 0.15978 Eigenvalues --- 0.15997 0.15999 0.16002 0.16008 0.16021 Eigenvalues --- 0.16038 0.16049 0.16132 0.17554 0.17606 Eigenvalues --- 0.18285 0.19427 0.20491 0.21476 0.22038 Eigenvalues --- 0.22721 0.22965 0.23523 0.23709 0.23906 Eigenvalues --- 0.23984 0.24466 0.24737 0.24899 0.24986 Eigenvalues --- 0.25058 0.25125 0.25486 0.25846 0.26598 Eigenvalues --- 0.26614 0.27649 0.29375 0.29708 0.31375 Eigenvalues --- 0.32077 0.32942 0.34141 0.34412 0.34555 Eigenvalues --- 0.34591 0.34748 0.34851 0.35154 0.35391 Eigenvalues --- 0.35417 0.35477 0.35487 0.35548 0.35624 Eigenvalues --- 0.35801 0.35864 0.35903 0.36061 0.36354 Eigenvalues --- 0.38331 0.40196 0.41050 0.42159 0.42376 Eigenvalues --- 0.43796 0.44661 0.44737 0.44815 0.45936 Eigenvalues --- 0.46276 0.46497 0.46809 0.46987 0.47430 Eigenvalues --- 0.47761 0.48188 0.49563 0.50727 0.51754 Eigenvalues --- 0.52977 0.54077 0.56035 0.57052 0.58242 Eigenvalues --- 0.61338 0.64151 1.25524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.55746600D-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= 1.79005155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34290 0.00000 0.00000 0.00000 0.00000 3.34290 R2 3.26590 -0.00000 0.00000 -0.00000 -0.00000 3.26590 R3 2.57809 0.00000 0.00000 -0.00000 -0.00000 2.57809 R4 2.54237 0.00000 0.00000 0.00000 0.00000 2.54237 R5 2.66913 -0.00000 0.00000 -0.00000 -0.00000 2.66913 R6 1.84638 -0.00000 0.00000 -0.00000 -0.00000 1.84638 R7 2.57396 -0.00000 0.00000 -0.00000 -0.00000 2.57396 R8 2.74474 -0.00000 0.00000 -0.00000 -0.00000 2.74474 R9 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R10 2.45002 -0.00000 0.00000 -0.00000 -0.00000 2.45002 R11 2.61497 -0.00000 0.00000 -0.00000 -0.00000 2.61497 R12 2.50992 -0.00000 0.00000 -0.00000 -0.00000 2.50992 R13 2.50341 -0.00000 0.00000 -0.00000 -0.00000 2.50341 R14 2.56839 0.00000 0.00000 0.00000 0.00000 2.56839 R15 2.19893 0.00000 0.00000 0.00000 0.00000 2.19893 R16 2.96158 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1.87308 0.00000 0.00000 -0.00000 -0.00000 1.87308 A3 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A4 1.90798 0.00000 0.00000 0.00000 0.00000 1.90799 A5 2.27282 -0.00000 0.00000 -0.00000 -0.00000 2.27282 A6 1.96369 0.00000 0.00000 0.00000 0.00000 1.96369 A7 1.78811 -0.00000 0.00000 0.00000 0.00000 1.78811 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87348 0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.89762 -0.00000 0.00000 -0.00000 -0.00000 1.89762 A11 1.93457 -0.00000 0.00000 -0.00000 -0.00000 1.93457 A12 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A13 1.90890 -0.00000 0.00000 -0.00000 -0.00000 1.90890 A14 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A15 1.94085 0.00000 0.00000 0.00000 0.00000 1.94085 A16 1.95017 0.00000 0.00000 0.00000 0.00000 1.95017 A17 1.85281 -0.00000 0.00000 -0.00000 -0.00000 1.85281 A18 1.92624 -0.00000 0.00000 -0.00000 -0.00000 1.92624 A19 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A20 1.88146 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00520 D121 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D122 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D123 -3.14013 0.00000 0.00000 -0.00000 -0.00000 -3.14013 D124 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.448352D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726734 -1.696078 2.611547 2 9 0 -3.550291 -0.946001 1.778961 3 9 0 -7.014193 -0.940453 -1.395180 4 8 0 -0.806510 0.243644 -1.275545 5 7 0 -2.093888 2.005851 0.741658 6 7 0 1.552140 -1.086229 0.246663 7 7 0 -1.822050 2.737742 -0.374451 8 7 0 -3.647226 3.560726 0.687943 9 7 0 8.631056 0.996777 -1.681572 10 6 0 -1.513122 -0.230163 -0.148067 11 6 0 -0.883780 -1.608457 0.252380 12 6 0 -1.344789 0.791171 1.011877 13 6 0 -3.002321 -0.426040 -0.478205 14 6 0 -0.802562 -2.554615 -0.956241 15 6 0 0.477040 -1.439883 0.879111 16 6 0 -3.950584 -0.773465 0.486205 17 6 0 -3.475571 -0.263004 -1.784828 18 6 0 2.650405 -0.987592 1.082684 19 6 0 -5.298683 -0.951644 0.214364 20 6 0 -4.820521 -0.432752 -2.110811 21 6 0 -3.192085 2.505231 1.346527 22 6 0 2.390508 -1.278496 2.401071 23 6 0 -5.711950 -0.773837 -1.101223 24 6 0 3.943079 -0.577632 0.508042 25 6 0 -2.781327 3.656173 -0.355299 26 6 0 5.136626 -0.633784 1.248532 27 6 0 3.992035 -0.111573 -0.817619 28 6 0 6.341469 -0.229414 0.690874 29 6 0 5.193319 0.293864 -1.384195 30 6 0 6.379599 0.240176 -0.633535 31 6 0 7.621584 0.657532 -1.212642 32 1 0 -1.548854 -2.039086 1.007439 33 1 0 -0.285963 1.042076 1.096287 34 1 0 -1.698037 0.385159 1.958119 35 1 0 -0.129968 -2.137550 -1.706188 36 1 0 -1.790835 -2.691611 -1.402270 37 1 0 -0.422043 -3.530776 -0.644208 38 1 0 -0.983311 1.201838 -1.348075 39 1 0 -2.756958 -0.002105 -2.552056 40 1 0 -5.996920 -1.216289 0.998199 41 1 0 -5.182004 -0.304750 -3.124329 42 1 0 -3.608867 2.072027 2.244792 43 1 0 3.068835 -1.262410 3.241281 44 1 0 -2.849773 4.419786 -1.117333 45 1 0 5.130179 -1.007837 2.267043 46 1 0 3.072242 -0.071915 -1.389481 47 1 0 7.257747 -0.278320 1.269261 48 1 0 5.221984 0.654804 -2.406730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421397 0.000000 3 F 8.749102 4.698279 0.000000 4 O 4.606825 4.274763 6.320738 0.000000 5 N 5.015642 3.451165 6.120146 2.971838 0.000000 6 N 2.577961 5.329390 8.723472 3.106269 4.806194 7 N 5.922097 4.603690 6.444327 2.839686 1.362079 8 N 7.103926 4.637921 5.994705 4.788318 2.198495 9 N 9.389389 12.811514 15.767330 9.476271 11.041499 10 C 3.844649 2.894118 5.685208 1.412445 2.475613 11 C 2.857814 3.143180 6.382997 2.402250 3.842783 12 C 3.610617 2.910400 6.398015 2.412846 1.452452 13 C 5.006537 2.380217 4.147359 2.430188 2.868346 14 C 3.975543 4.197497 6.432927 2.816421 5.034703 15 C 1.768987 4.156085 7.844770 3.020646 4.301354 16 C 5.219731 1.364266 3.599055 3.744793 3.352190 17 C 6.248294 3.629416 3.623895 2.764046 3.666045 18 C 2.557320 6.239805 9.977299 4.362047 5.620082 19 C 6.527351 2.346246 2.352389 4.881410 4.392667 20 C 7.393828 4.123983 2.362644 4.155414 4.638738 21 C 5.882892 3.496615 5.830798 4.204878 1.349549 22 C 1.728241 5.982530 10.147620 5.104443 5.800896 23 C 7.489448 3.605256 1.345366 5.012883 4.920696 24 C 4.002565 7.609306 11.127251 5.139482 6.570688 25 C 7.053740 5.130924 6.334626 4.048716 2.097486 26 C 4.736394 8.708695 12.438878 6.516265 7.713945 27 C 4.993197 8.020298 11.052497 4.833416 6.629728 28 C 6.112719 9.977192 13.536282 7.428606 8.726640 29 C 6.314760 9.380487 12.269760 6.001022 7.781615 30 C 6.799596 10.287364 13.467281 7.214731 8.764060 31 C 8.228174 11.676120 14.723887 8.438485 10.001382 32 H 2.805195 2.407453 6.070379 3.312694 4.090136 33 H 3.289233 3.882568 7.443582 2.556178 2.079235 34 H 3.261599 2.287996 6.423657 3.357295 2.064732 35 H 4.423987 5.026396 6.994450 2.512618 5.197760 36 H 4.841483 4.032750 5.509091 3.098495 5.172467 37 H 3.909699 4.726388 7.122512 3.846121 5.947263 38 H 5.196227 4.580498 6.400248 0.977064 2.499361 39 H 6.455110 4.503113 4.510312 2.343954 3.914090 40 H 6.931134 2.582371 2.615185 5.851638 5.067707 41 H 8.351601 5.207297 2.598268 4.781598 5.460878 42 H 5.755914 3.054328 5.824146 4.856846 2.135169 43 H 2.463752 6.786113 11.102608 6.139073 6.601769 44 H 8.006231 6.137664 6.793509 4.651893 3.139155 45 H 4.470200 8.694401 12.684723 7.025696 7.974727 46 H 4.914014 7.393307 10.123763 3.893235 5.962195 47 H 6.816590 10.840631 14.533614 8.472351 9.641000 48 H 7.135616 9.850654 12.381119 6.147469 8.078345 6 7 8 9 10 6 N 0.000000 7 N 5.137479 0.000000 8 N 6.987297 2.266551 0.000000 9 N 7.626798 10.677404 12.764977 0.000000 10 C 3.206944 2.992515 4.429916 10.332539 0.000000 11 C 2.491277 4.490291 5.877653 10.052836 1.567202 12 C 3.535870 2.436970 3.616156 10.335106 1.554647 13 C 4.658798 3.378360 4.203583 11.781679 1.537880 14 C 3.024526 5.420966 6.942107 10.106020 2.561468 15 C 1.296496 4.930495 6.484767 8.887203 2.545439 16 C 5.516808 4.195231 4.349476 12.889169 2.576568 17 C 5.484754 3.705100 4.556860 12.172433 2.555635 18 C 1.383780 6.000351 7.778379 6.880916 4.407199 19 C 6.852221 5.103454 4.828361 14.192552 3.870706 20 C 6.826092 4.696573 5.015727 13.534132 3.851272 21 C 6.051112 2.211972 1.324747 12.297621 3.540496 22 C 2.319763 6.448204 7.925094 7.796748 4.778643 23 C 7.394686 5.290624 5.123733 14.463529 4.339844 24 C 2.458370 6.708742 8.647029 5.408354 5.506482 25 C 6.452260 1.328192 1.359134 11.792958 4.093275 26 C 3.749265 7.900914 9.750089 4.843065 6.806802 27 C 2.834738 6.489883 8.608763 4.847202 5.546991 28 C 4.885604 8.751113 10.683595 3.517705 7.899267 29 C 4.221674 7.497168 9.649942 3.521442 6.839514 30 C 5.083154 8.577412 10.644697 2.596129 7.921612 31 C 6.481390 9.706289 11.790964 1.163622 9.239273 32 H 3.332099 4.980194 5.988584 10.958002 2.146781 33 H 2.937714 2.719911 4.220004 9.339795 2.161695 34 H 3.956983 3.315254 3.936612 10.968664 2.202006 35 H 2.783593 5.329647 7.111492 9.304845 2.824709 36 H 4.058536 5.525871 6.848861 11.058843 2.776486 37 H 3.266016 6.428616 7.903533 10.175139 3.511503 38 H 3.769211 2.002605 4.099533 9.622334 1.941996 39 H 5.251331 3.622537 4.897339 11.464832 2.716303 40 H 7.587492 5.911689 5.332653 15.035176 4.731894 41 H 7.571194 5.301686 5.641885 13.949055 4.724870 42 H 6.372055 3.239803 2.154408 12.899155 3.926576 43 H 3.361420 7.279800 8.653765 7.763807 5.792024 44 H 7.180078 2.106504 2.152426 11.993531 4.934383 45 H 4.109799 8.327085 10.020388 5.645012 7.111327 46 H 2.452857 5.733983 7.915998 5.668142 4.753074 47 H 5.852553 9.707787 11.575605 3.495607 8.884778 48 H 4.851746 7.621496 9.832816 3.502081 7.158657 11 12 13 14 15 11 C 0.000000 12 C 2.558824 0.000000 13 C 2.533788 2.539559 0.000000 14 C 1.537067 3.919411 3.098111 0.000000 15 C 1.507661 2.883451 3.869902 2.499705 0.000000 16 C 3.187032 3.084572 1.396422 3.893994 4.494702 17 C 3.560595 3.670569 1.399217 3.617045 4.909658 18 C 3.683116 4.373853 5.891098 4.305318 2.229243 19 C 4.463655 4.393940 2.455441 4.914767 5.834316 20 C 4.739714 4.830102 2.443624 4.688212 6.165882 21 C 4.842299 2.542144 3.458035 6.051000 5.407854 22 C 3.930230 4.490637 6.172481 4.805801 2.450258 23 C 5.083312 5.097699 2.802000 5.224392 6.532147 24 C 4.942321 5.485346 7.016712 5.345438 3.590905 25 C 5.629057 3.484400 4.090037 6.546031 6.173370 26 C 6.179611 6.640425 8.322695 6.620013 4.743207 27 C 5.211442 5.713466 7.009644 5.382921 4.122922 28 C 7.368735 7.760361 9.418696 7.691341 5.991009 29 C 6.574825 6.981069 8.276931 6.651884 5.511053 30 C 7.547116 7.916889 9.406827 7.713523 6.320672 31 C 8.923127 9.239165 10.704246 9.019416 7.734279 32 H 1.094476 2.837607 2.630898 2.163044 2.116545 33 H 2.845152 1.091417 3.465976 4.173240 2.605659 34 H 2.747192 1.088579 2.880082 4.235285 3.037432 35 H 2.164292 4.176251 3.561969 1.090297 2.745718 36 H 2.175738 4.261083 2.730276 1.092883 3.451779 37 H 2.170802 4.719460 4.040394 1.093183 2.738738 38 H 3.235602 2.422537 2.735519 3.781157 3.751223 39 H 3.735509 3.914732 2.130910 3.589095 4.929387 40 H 5.182108 5.066795 3.431018 5.708967 6.478915 41 H 5.619301 5.747474 3.430407 5.379777 7.024303 42 H 4.994173 2.878666 3.744722 6.287111 5.558167 43 H 4.967539 5.354205 7.168894 5.854631 3.511232 44 H 6.486984 4.468261 4.890172 7.270440 7.027744 45 H 6.370818 6.836453 8.603048 6.926724 4.874907 46 H 4.550470 5.101137 6.152735 4.622294 3.708492 47 H 8.311905 8.672582 10.408864 8.666197 6.890532 48 H 7.033745 7.404591 8.516256 6.978499 6.139947 16 17 18 19 20 16 C 0.000000 17 C 2.375668 0.000000 18 C 6.631342 6.802590 0.000000 19 C 1.386728 2.791904 7.996454 0.000000 20 C 2.759958 1.394263 8.143771 2.429882 0.000000 21 C 3.473518 4.189138 6.812057 4.203514 4.820449 22 C 6.643133 7.277627 1.374888 8.000761 8.548175 23 C 2.371147 2.393670 8.645469 1.390387 1.389335 24 C 7.896123 7.771268 1.472850 9.253988 9.147681 25 C 4.658002 4.229122 7.289448 5.281437 4.894838 26 C 9.120200 9.138309 2.516740 10.491245 10.510489 27 C 8.076092 7.531505 2.485665 9.385529 8.912724 28 C 10.308455 10.124451 3.788443 11.672267 11.510031 29 C 9.394070 8.695991 3.767496 10.685915 10.066426 30 C 10.440017 9.934940 4.284823 11.769521 11.317149 31 C 11.783416 11.149961 5.717304 13.098056 12.522036 32 H 2.764378 3.829289 4.329559 3.984057 4.796623 33 H 4.134954 4.491955 3.569593 5.466267 5.746548 34 H 2.929660 4.193971 4.643251 4.218100 5.193753 35 H 4.611336 3.835774 4.102522 5.640080 5.007130 36 H 3.451107 2.980405 5.366870 4.236271 3.844928 37 H 4.618571 4.615558 4.346249 5.583071 5.576315 38 H 4.008880 2.923675 4.889385 5.069629 4.240028 39 H 3.354216 1.083103 6.589545 3.874928 2.153705 40 H 2.155394 3.874428 8.650762 1.082575 3.415229 41 H 3.843441 2.169774 8.916942 3.402786 1.083638 42 H 3.362473 4.659181 7.063303 4.015059 5.168491 43 H 7.556571 8.312029 2.215886 8.903604 9.569492 44 H 5.545537 4.771341 8.020709 6.051681 5.330851 45 H 9.256704 9.541036 2.748162 10.629102 10.886357 46 H 7.302771 6.562520 2.669833 8.568467 7.933866 47 H 11.246556 11.159382 4.665348 12.618641 12.543257 48 H 9.723427 8.767930 4.635352 10.960622 10.105555 21 22 23 24 25 21 C 0.000000 22 C 6.825980 0.000000 23 C 4.805568 8.841412 0.000000 24 C 7.817779 2.546616 9.790190 0.000000 25 C 2.095137 7.661358 5.363762 7.993003 0.000000 26 C 8.901149 3.047158 11.101017 1.405714 9.147130 27 C 7.946243 3.779757 9.730691 1.406053 7.764539 28 C 9.939659 4.431190 12.198070 2.430423 9.970841 29 C 9.091863 4.965512 10.961065 2.429642 8.715430 30 C 10.033357 5.237180 12.143002 2.812229 9.781053 31 C 11.264935 6.646148 13.410606 4.244735 10.860360 32 H 4.844172 4.247267 4.835150 5.704961 5.984314 33 H 3.263279 3.775051 6.129268 4.566649 3.894540 34 H 2.664757 4.436232 5.178256 5.903549 4.150295 35 H 6.344371 4.894931 5.777908 4.891408 6.513204 36 H 6.043720 5.826313 4.375343 6.402810 6.509345 37 H 6.933220 4.717725 5.982699 5.394723 7.569803 38 H 3.720000 5.620570 5.130717 5.557068 3.200347 39 H 4.655643 7.256655 3.381192 7.388230 4.267239 40 H 4.673130 8.504167 2.164381 9.972549 5.992735 41 H 5.643077 9.424497 2.143324 9.825259 5.396266 42 H 1.080857 6.873348 4.870084 8.189559 3.155125 43 H 7.548797 1.079972 9.808070 2.950224 8.447025 44 H 3.138997 8.503536 5.930096 8.588298 1.080965 45 H 9.080148 2.756270 11.355692 2.165263 9.550999 46 H 7.305424 4.035949 8.816905 2.148185 7.016583 47 H 10.814486 5.096211 13.193853 3.414098 10.904239 48 H 9.397211 5.905071 11.103885 3.413267 8.790311 26 27 28 29 30 26 C 0.000000 27 C 2.419044 0.000000 28 C 1.387856 2.794508 0.000000 29 C 2.791952 1.388693 2.428575 0.000000 30 C 2.418876 2.420346 1.405713 1.404860 0.000000 31 C 3.728255 3.731111 2.459418 2.461332 1.432507 32 H 6.835836 6.143907 8.101378 7.524590 8.411194 33 H 5.677689 4.826510 6.760466 6.060951 6.932895 34 H 6.946538 6.350463 8.161941 7.659646 8.484450 35 H 6.223238 4.678145 7.160055 5.861129 7.012747 36 H 7.697475 6.359245 8.750887 7.595510 8.714488 37 H 6.547811 5.586153 7.643725 6.834306 7.777051 38 H 6.896775 5.173055 7.736808 6.243114 7.459745 39 H 8.783631 6.969158 9.661762 8.041045 9.338956 40 H 11.151585 10.212581 12.381608 11.540269 12.568296 41 H 11.211793 9.461565 12.138858 10.537254 11.839411 42 H 9.208561 8.480576 10.330560 9.685550 10.555088 43 H 2.939724 4.318726 4.275721 5.322635 5.313485 44 H 9.742610 8.211782 10.457705 9.043548 10.143199 45 H 1.085044 3.407902 2.134824 3.876847 3.395870 46 H 3.396541 1.083798 3.878212 2.152391 3.406973 47 H 2.150799 3.879143 1.084661 3.410291 2.158846 48 H 3.876685 2.150670 3.410314 1.084748 2.157825 31 32 33 34 35 31 C 0.000000 32 H 9.813125 0.000000 33 H 8.246715 3.331118 0.000000 34 H 9.848007 2.608258 1.779958 0.000000 35 H 8.254854 3.063772 4.241252 4.716995 0.000000 36 H 9.992314 2.508194 4.737915 4.557119 1.777028 37 H 9.086527 2.494550 4.894774 4.871839 1.776004 38 H 8.623156 4.046217 2.546905 3.479758 3.465249 39 H 10.485384 4.275372 4.528414 4.648974 3.489513 40 H 13.923457 4.523535 6.142057 4.686840 6.525608 41 H 12.981232 5.768812 6.602935 6.200425 5.558178 42 H 11.835440 4.761926 3.663544 2.564951 6.740439 43 H 6.652152 5.188095 4.600687 5.204235 5.956145 44 H 11.127126 6.922721 4.783530 5.202222 7.123394 45 H 4.592249 6.874559 5.908249 6.975702 6.688196 46 H 4.610843 5.565026 4.324067 5.845589 3.823780 47 H 2.677319 8.984713 7.660347 9.006709 8.178531 48 H 2.680286 8.047225 6.539004 8.186043 6.077120 36 37 38 39 40 36 H 0.000000 37 H 1.775514 0.000000 38 H 3.976679 4.817478 0.000000 39 H 3.080397 4.641469 2.458632 0.000000 40 H 5.062606 6.255686 6.040581 4.957409 0.000000 41 H 4.490280 6.262226 4.801449 2.509967 4.300026 42 H 6.268855 7.063538 4.534255 5.295046 4.250860 43 H 6.871796 5.694624 6.599591 8.312099 9.339243 44 H 7.195450 8.326413 3.727212 4.649748 6.793037 45 H 8.012452 6.757794 7.438179 9.297427 11.201150 46 H 5.523810 4.972844 4.251079 5.944412 9.447767 47 H 9.738474 8.556811 8.772477 10.722550 13.290578 48 H 7.834989 7.244350 6.318677 8.007257 11.872588 41 42 43 44 45 41 H 0.000000 42 H 6.078757 0.000000 43 H 10.464915 7.530150 0.000000 44 H 5.638136 4.170381 9.290575 0.000000 45 H 11.657716 9.265904 2.294142 10.227058 0.000000 46 H 8.437801 7.902002 4.781343 7.437722 4.298979 47 H 13.192867 11.160604 4.733315 11.398683 2.460550 48 H 10.472757 10.081126 6.341277 8.999493 4.961548 46 47 48 46 H 0.000000 47 H 4.962858 0.000000 48 H 2.486827 4.304412 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821136 0.0625687 0.0598405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5207178945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4619164779 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.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. SCF Done: E(RB3LYP) = -1795.48334084 A.U. after 1 cycles NFock= 1 Conv=0.85D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000276 0.000000336 0.000000263 2 9 -0.000000177 0.000000602 -0.000000056 3 9 -0.000000036 0.000000438 -0.000000216 4 8 0.000000064 -0.000000075 -0.000000075 5 7 0.000000189 0.000000341 -0.000000520 6 7 -0.000000125 -0.000000114 0.000000278 7 7 0.000000236 0.000000083 -0.000000394 8 7 0.000000215 0.000000539 -0.000000767 9 7 0.000000223 -0.000001073 0.000000229 10 6 -0.000000031 0.000000118 -0.000000032 11 6 -0.000000159 0.000000130 0.000000236 12 6 0.000000045 0.000000299 -0.000000182 13 6 -0.000000006 0.000000186 -0.000000078 14 6 -0.000000184 -0.000000074 0.000000348 15 6 -0.000000147 0.000000073 0.000000211 16 6 -0.000000059 0.000000450 -0.000000103 17 6 0.000000090 0.000000045 -0.000000121 18 6 -0.000000120 -0.000000109 0.000000260 19 6 -0.000000090 0.000000525 -0.000000117 20 6 0.000000082 0.000000125 -0.000000191 21 6 0.000000264 0.000000384 -0.000000537 22 6 -0.000000212 0.000000175 0.000000259 23 6 -0.000000000 0.000000352 -0.000000125 24 6 -0.000000086 -0.000000304 0.000000264 25 6 0.000000469 0.000000157 -0.000000757 26 6 -0.000000142 -0.000000347 0.000000307 27 6 0.000000007 -0.000000469 0.000000249 28 6 -0.000000033 -0.000000557 0.000000361 29 6 0.000000029 -0.000000647 0.000000180 30 6 0.000000096 -0.000000688 0.000000255 31 6 0.000000114 -0.000000883 0.000000259 32 1 -0.000000212 0.000000299 0.000000212 33 1 0.000000008 0.000000177 -0.000000186 34 1 -0.000000043 0.000000467 -0.000000179 35 1 -0.000000112 -0.000000263 0.000000312 36 1 -0.000000172 -0.000000059 0.000000316 37 1 -0.000000290 -0.000000065 0.000000506 38 1 0.000000205 -0.000000157 -0.000000251 39 1 0.000000128 -0.000000144 -0.000000141 40 1 -0.000000152 0.000000712 -0.000000115 41 1 0.000000122 -0.000000001 -0.000000223 42 1 0.000000065 0.000000680 -0.000000487 43 1 -0.000000269 0.000000218 0.000000334 44 1 0.000000465 0.000000102 -0.000000829 45 1 -0.000000182 -0.000000166 0.000000371 46 1 0.000000082 -0.000000475 0.000000164 47 1 -0.000000068 -0.000000517 0.000000368 48 1 0.000000185 -0.000000828 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001073 RMS 0.000000323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000057 Search for a local minimum. Step number 32 out of a maximum of 200 All quantities printed in internal units (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 23 25 27 29 32 Trust test= 0.00D+00 RLast= 6.78D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00193 0.00317 0.00356 0.00537 0.00568 Eigenvalues --- 0.00949 0.01003 0.01082 0.01461 0.01674 Eigenvalues --- 0.01756 0.01837 0.01951 0.01988 0.02011 Eigenvalues --- 0.02062 0.02083 0.02106 0.02131 0.02149 Eigenvalues --- 0.02153 0.02160 0.02170 0.02195 0.02201 Eigenvalues --- 0.02227 0.02237 0.02259 0.02338 0.02440 Eigenvalues --- 0.02678 0.02779 0.03167 0.03908 0.04444 Eigenvalues --- 0.04852 0.04945 0.05366 0.05588 0.05656 Eigenvalues --- 0.05710 0.05928 0.06332 0.07152 0.07194 Eigenvalues --- 0.07622 0.08202 0.08695 0.09341 0.11054 Eigenvalues --- 0.12700 0.14820 0.15881 0.15925 0.15958 Eigenvalues --- 0.15994 0.15998 0.16002 0.16006 0.16021 Eigenvalues --- 0.16039 0.16044 0.16096 0.17266 0.17630 Eigenvalues --- 0.18287 0.19442 0.20446 0.22007 0.22044 Eigenvalues --- 0.22647 0.22964 0.23511 0.23660 0.23892 Eigenvalues --- 0.23966 0.24435 0.24570 0.24908 0.24992 Eigenvalues --- 0.25050 0.25088 0.25501 0.25848 0.26596 Eigenvalues --- 0.26822 0.27355 0.29462 0.29732 0.31402 Eigenvalues --- 0.32064 0.32508 0.34142 0.34403 0.34512 Eigenvalues --- 0.34588 0.34682 0.34847 0.35030 0.35379 Eigenvalues --- 0.35430 0.35446 0.35481 0.35532 0.35610 Eigenvalues --- 0.35809 0.35850 0.35906 0.36048 0.36292 Eigenvalues --- 0.38353 0.40445 0.41020 0.42017 0.42335 Eigenvalues --- 0.43783 0.44491 0.44769 0.44871 0.45912 Eigenvalues --- 0.46205 0.46483 0.46827 0.46889 0.47404 Eigenvalues --- 0.47753 0.48183 0.49336 0.50369 0.51706 Eigenvalues --- 0.52859 0.53817 0.54186 0.56316 0.57512 Eigenvalues --- 0.60859 0.64152 1.25539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.67008114D-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= 1.92798099D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34290 -0.00000 0.00000 -0.00000 -0.00000 3.34290 R2 3.26590 0.00000 0.00000 -0.00000 -0.00000 3.26590 R3 2.57809 -0.00000 0.00000 -0.00000 -0.00000 2.57809 R4 2.54237 0.00000 0.00000 0.00000 0.00000 2.54237 R5 2.66913 -0.00000 0.00000 0.00000 0.00000 2.66913 R6 1.84638 -0.00000 0.00000 -0.00000 -0.00000 1.84638 R7 2.57396 -0.00000 0.00000 0.00000 0.00000 2.57396 R8 2.74474 -0.00000 0.00000 0.00000 0.00000 2.74474 R9 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R10 2.45002 -0.00000 0.00000 0.00000 0.00000 2.45002 R11 2.61497 -0.00000 0.00000 -0.00000 -0.00000 2.61497 R12 2.50992 -0.00000 0.00000 -0.00000 -0.00000 2.50992 R13 2.50341 0.00000 0.00000 0.00000 0.00000 2.50341 R14 2.56839 0.00000 0.00000 -0.00000 -0.00000 2.56839 R15 2.19893 0.00000 0.00000 0.00000 0.00000 2.19893 R16 2.96158 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-3.13003 D102 0.02461 0.00000 0.00000 0.00000 0.00000 0.02461 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12049 0.00000 0.00000 0.00000 0.00000 -3.12049 D105 3.13125 -0.00000 0.00000 -0.00000 -0.00000 3.13125 D106 -0.00738 0.00000 0.00000 -0.00000 -0.00000 -0.00738 D107 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D108 3.13763 0.00000 0.00000 -0.00000 -0.00000 3.13763 D109 -0.00369 0.00000 0.00000 -0.00000 -0.00000 -0.00369 D110 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D111 3.12502 0.00000 0.00000 -0.00000 -0.00000 3.12502 D112 -0.01060 -0.00000 0.00000 -0.00000 -0.00000 -0.01060 D113 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D114 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D115 3.14004 -0.00000 0.00000 0.00000 0.00000 3.14004 D116 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D117 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D120 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D121 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D122 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D123 -3.14013 -0.00000 0.00000 0.00000 0.00000 -3.14013 D124 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.018504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726735 -1.696076 2.611549 2 9 0 -3.550292 -0.946003 1.778962 3 9 0 -7.014193 -0.940454 -1.395181 4 8 0 -0.806509 0.243642 -1.275543 5 7 0 -2.093887 2.005852 0.741656 6 7 0 1.552139 -1.086228 0.246665 7 7 0 -1.822046 2.737741 -0.374453 8 7 0 -3.647224 3.560728 0.687935 9 7 0 8.631054 0.996778 -1.681574 10 6 0 -1.513122 -0.230164 -0.148065 11 6 0 -0.883780 -1.608458 0.252383 12 6 0 -1.344790 0.791171 1.011877 13 6 0 -3.002321 -0.426041 -0.478205 14 6 0 -0.802563 -2.554617 -0.956236 15 6 0 0.477040 -1.439882 0.879114 16 6 0 -3.950585 -0.773467 0.486205 17 6 0 -3.475570 -0.263005 -1.784827 18 6 0 2.650405 -0.987591 1.082685 19 6 0 -5.298683 -0.951646 0.214364 20 6 0 -4.820520 -0.432753 -2.110811 21 6 0 -3.192086 2.505233 1.346520 22 6 0 2.390508 -1.278494 2.401073 23 6 0 -5.711949 -0.773839 -1.101224 24 6 0 3.943079 -0.577631 0.508042 25 6 0 -2.781322 3.656173 -0.355305 26 6 0 5.136628 -0.633797 1.248527 27 6 0 3.992031 -0.111559 -0.817614 28 6 0 6.341471 -0.229426 0.690868 29 6 0 5.193314 0.293879 -1.384190 30 6 0 6.379597 0.240178 -0.633536 31 6 0 7.621582 0.657535 -1.212643 32 1 0 -1.548854 -2.039086 1.007443 33 1 0 -0.285964 1.042075 1.096289 34 1 0 -1.698041 0.385160 1.958119 35 1 0 -0.129970 -2.137551 -1.706185 36 1 0 -1.790835 -2.691616 -1.402264 37 1 0 -0.422040 -3.530777 -0.644203 38 1 0 -0.983308 1.201836 -1.348074 39 1 0 -2.756957 -0.002105 -2.552054 40 1 0 -5.996921 -1.216291 0.998198 41 1 0 -5.182003 -0.304751 -3.124329 42 1 0 -3.608871 2.072029 2.244784 43 1 0 3.068836 -1.262405 3.241283 44 1 0 -2.849765 4.419785 -1.117340 45 1 0 5.130184 -1.007861 2.267033 46 1 0 3.072236 -0.071892 -1.389473 47 1 0 7.257751 -0.278342 1.269252 48 1 0 5.221977 0.654829 -2.406722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421400 0.000000 3 F 8.749104 4.698278 0.000000 4 O 4.606824 4.274763 6.320739 0.000000 5 N 5.015644 3.451169 6.120147 2.971838 0.000000 6 N 2.577961 5.329391 8.723472 3.106267 4.806193 7 N 5.922097 4.603695 6.444331 2.839685 1.362080 8 N 7.103928 4.637926 5.994705 4.788316 2.198495 9 N 9.389389 12.811515 15.767328 9.476269 11.041496 10 C 3.844649 2.894118 5.685208 1.412445 2.475613 11 C 2.857814 3.143179 6.382998 2.402249 3.842783 12 C 3.610618 2.910401 6.398015 2.412846 1.452452 13 C 5.006538 2.380217 4.147359 2.430188 2.868347 14 C 3.975542 4.197495 6.432927 2.816421 5.034703 15 C 1.768987 4.156086 7.844770 3.020645 4.301354 16 C 5.219733 1.364266 3.599055 3.744793 3.352192 17 C 6.248295 3.629416 3.623895 2.764046 3.666044 18 C 2.557319 6.239806 9.977299 4.362044 5.620081 19 C 6.527353 2.346246 2.352389 4.881410 4.392669 20 C 7.393829 4.123983 2.362644 4.155414 4.638738 21 C 5.882895 3.496619 5.830797 4.204877 1.349549 22 C 1.728241 5.982532 10.147621 5.104441 5.800896 23 C 7.489450 3.605256 1.345366 5.012883 4.920697 24 C 4.002565 7.609307 11.127251 5.139479 6.570686 25 C 7.053740 5.130929 6.334629 4.048715 2.097486 26 C 4.736394 8.708698 12.438878 6.516265 7.713950 27 C 4.993197 8.020296 11.052494 4.833410 6.629718 28 C 6.112719 9.977195 13.536282 7.428606 8.726644 29 C 6.314759 9.380485 12.269757 6.001017 7.781606 30 C 6.799596 10.287365 13.467279 7.214729 8.764057 31 C 8.228173 11.676121 14.723885 8.438482 10.001379 32 H 2.805195 2.407452 6.070380 3.312694 4.090137 33 H 3.289231 3.882569 7.443582 2.556179 2.079235 34 H 3.261603 2.287996 6.423655 3.357295 2.064732 35 H 4.423988 5.026394 6.994447 2.512615 5.197757 36 H 4.841482 4.032747 5.509091 3.098498 5.172469 37 H 3.909697 4.726388 7.122515 3.846120 5.947263 38 H 5.196225 4.580499 6.400250 0.977064 2.499360 39 H 6.455110 4.503113 4.510312 2.343954 3.914088 40 H 6.931136 2.582370 2.615185 5.851639 5.067710 41 H 8.351602 5.207297 2.598267 4.781599 5.460877 42 H 5.755920 3.054332 5.824142 4.856845 2.135170 43 H 2.463752 6.786115 11.102609 6.139071 6.601769 44 H 8.006230 6.137670 6.793514 4.651892 3.139155 45 H 4.470200 8.694406 12.684725 7.025697 7.974738 46 H 4.914013 7.393303 10.123759 3.893226 5.962178 47 H 6.816590 10.840635 14.533615 8.472351 9.641008 48 H 7.135615 9.850651 12.381115 6.147462 8.078331 6 7 8 9 10 6 N 0.000000 7 N 5.137476 0.000000 8 N 6.987296 2.266551 0.000000 9 N 7.626798 10.677397 12.764973 0.000000 10 C 3.206943 2.992516 4.429916 10.332538 0.000000 11 C 2.491277 4.490291 5.877653 10.052836 1.567202 12 C 3.535870 2.436970 3.616156 10.335106 1.554647 13 C 4.658797 3.378362 4.203582 11.781678 1.537880 14 C 3.024526 5.420966 6.942106 10.106020 2.561468 15 C 1.296496 4.930493 6.484767 8.887203 2.545439 16 C 5.516808 4.195235 4.349479 12.889168 2.576568 17 C 5.484754 3.705102 4.556858 12.172431 2.555636 18 C 1.383780 6.000348 7.778378 6.880916 4.407199 19 C 6.852221 5.103459 4.828364 14.192551 3.870706 20 C 6.826091 4.696575 5.015724 13.534129 3.851272 21 C 6.051112 2.211972 1.324747 12.297619 3.540495 22 C 2.319763 6.448202 7.925095 7.796748 4.778643 23 C 7.394686 5.290627 5.123733 14.463528 4.339844 24 C 2.458370 6.708737 8.647027 5.408354 5.506481 25 C 6.452257 1.328192 1.359134 11.792951 4.093274 26 C 3.749264 7.900916 9.750096 4.843065 6.806803 27 C 2.834739 6.489869 8.608751 4.847202 5.546988 28 C 4.885604 8.751114 10.683600 3.517705 7.899268 29 C 4.221675 7.497154 9.649929 3.521443 6.839511 30 C 5.083154 8.577406 10.644693 2.596129 7.921611 31 C 6.481390 9.706283 11.790959 1.163622 9.239272 32 H 3.332099 4.980195 5.988585 10.958002 2.146781 33 H 2.937713 2.719911 4.220005 9.339796 2.161696 34 H 3.956985 3.315254 3.936612 10.968667 2.202006 35 H 2.783594 5.329644 7.111488 9.304847 2.824707 36 H 4.058536 5.525874 6.848862 11.058844 2.776487 37 H 3.266014 6.428616 7.903534 10.175137 3.511503 38 H 3.769207 2.002604 4.099531 9.622329 1.941996 39 H 5.251330 3.622536 4.897335 11.464829 2.716303 40 H 7.587492 5.911694 5.332658 15.035175 4.731893 41 H 7.571194 5.301687 5.641881 13.949052 4.724870 42 H 6.372056 3.239803 2.154408 12.899156 3.926575 43 H 3.361420 7.279797 8.653766 7.763807 5.792024 44 H 7.180074 2.106504 2.152426 11.993521 4.934384 45 H 4.109797 8.327093 10.020401 5.645013 7.111330 46 H 2.452859 5.733960 7.915978 5.668142 4.753068 47 H 5.852552 9.707792 11.575615 3.495606 8.884780 48 H 4.851748 7.621476 9.832796 3.502081 7.158653 11 12 13 14 15 11 C 0.000000 12 C 2.558824 0.000000 13 C 2.533789 2.539559 0.000000 14 C 1.537067 3.919411 3.098111 0.000000 15 C 1.507661 2.883451 3.869902 2.499705 0.000000 16 C 3.187032 3.084573 1.396422 3.893992 4.494702 17 C 3.560596 3.670568 1.399217 3.617046 4.909659 18 C 3.683116 4.373853 5.891098 4.305317 2.229243 19 C 4.463655 4.393940 2.455441 4.914766 5.834316 20 C 4.739715 4.830101 2.443624 4.688213 6.165883 21 C 4.842299 2.542144 3.458034 6.050999 5.407854 22 C 3.930230 4.490638 6.172481 4.805800 2.450258 23 C 5.083312 5.097699 2.802000 5.224392 6.532147 24 C 4.942321 5.485346 7.016711 5.345437 3.590905 25 C 5.629057 3.484400 4.090038 6.546031 6.173369 26 C 6.179610 6.640430 8.322695 6.620009 4.743206 27 C 5.211443 5.713459 7.009641 5.382925 4.122923 28 C 7.368735 7.760365 9.418696 7.691338 5.991009 29 C 6.574826 6.981064 8.276928 6.651888 5.511054 30 C 7.547116 7.916889 9.406825 7.713523 6.320672 31 C 8.923127 9.239165 10.704244 9.019416 7.734279 32 H 1.094476 2.837607 2.630898 2.163044 2.116545 33 H 2.845152 1.091417 3.465976 4.173240 2.605658 34 H 2.747192 1.088579 2.880081 4.235285 3.037435 35 H 2.164292 4.176250 3.561966 1.090297 2.745719 36 H 2.175738 4.261084 2.730277 1.092883 3.451779 37 H 2.170802 4.719460 4.040395 1.093183 2.738737 38 H 3.235602 2.422537 2.735520 3.781157 3.751220 39 H 3.735510 3.914730 2.130910 3.589096 4.929387 40 H 5.182108 5.066795 3.431018 5.708965 6.478915 41 H 5.619302 5.747473 3.430408 5.379779 7.024304 42 H 4.994173 2.878667 3.744720 6.287110 5.558169 43 H 4.967539 5.354206 7.168894 5.854631 3.511231 44 H 6.486983 4.468261 4.890174 7.270439 7.027742 45 H 6.370816 6.836462 8.603050 6.926716 4.874906 46 H 4.550472 5.101125 6.152729 4.622303 3.708494 47 H 8.311904 8.672589 10.408866 8.666191 6.890531 48 H 7.033746 7.404583 8.516252 6.978506 6.139948 16 17 18 19 20 16 C 0.000000 17 C 2.375668 0.000000 18 C 6.631343 6.802590 0.000000 19 C 1.386728 2.791905 7.996454 0.000000 20 C 2.759958 1.394263 8.143770 2.429882 0.000000 21 C 3.473519 4.189134 6.812058 4.203515 4.820446 22 C 6.643134 7.277627 1.374888 8.000762 8.548176 23 C 2.371147 2.393670 8.645469 1.390387 1.389335 24 C 7.896122 7.771267 1.472850 9.253988 9.147680 25 C 4.658006 4.229122 7.289446 5.281441 4.894839 26 C 9.120202 9.138309 2.516740 10.491246 10.510489 27 C 8.076089 7.531501 2.485665 9.385526 8.912721 28 C 10.308456 10.124450 3.788443 11.672268 11.510030 29 C 9.394067 8.695987 3.767496 10.685912 10.066422 30 C 10.440017 9.934938 4.284822 11.769520 11.317147 31 C 11.783416 11.149958 5.717304 13.098055 12.522034 32 H 2.764378 3.829291 4.329559 3.984058 4.796625 33 H 4.134954 4.491955 3.569593 5.466267 5.746548 34 H 2.929658 4.193969 4.643255 4.218099 5.193751 35 H 4.611333 3.835772 4.102523 5.640077 5.007127 36 H 3.451105 2.980409 5.366870 4.236269 3.844931 37 H 4.618572 4.615561 4.346246 5.583073 5.576318 38 H 4.008882 2.923677 4.889381 5.069631 4.240029 39 H 3.354216 1.083103 6.589544 3.874928 2.153705 40 H 2.155394 3.874428 8.650762 1.082575 3.415229 41 H 3.843441 2.169774 8.916942 3.402786 1.083638 42 H 3.362472 4.659176 7.063306 4.015057 5.168485 43 H 7.556572 8.312030 2.215886 8.903605 9.569492 44 H 5.545542 4.771342 8.020705 6.051686 5.330853 45 H 9.256708 9.541037 2.748161 10.629105 10.886357 46 H 7.302766 6.562515 2.669833 8.568463 7.933862 47 H 11.246559 11.159382 4.665348 12.618643 12.543257 48 H 9.723423 8.767925 4.635352 10.960618 10.105551 21 22 23 24 25 21 C 0.000000 22 C 6.825982 0.000000 23 C 4.805567 8.841413 0.000000 24 C 7.817779 2.546615 9.790189 0.000000 25 C 2.095137 7.661356 5.363765 7.992998 0.000000 26 C 8.901157 3.047158 11.101017 1.405714 9.147133 27 C 7.946233 3.779757 9.730688 1.406053 7.764525 28 C 9.939665 4.431191 12.198070 2.430423 9.970842 29 C 9.091854 4.965511 10.961062 2.429642 8.715414 30 C 10.033355 5.237179 12.143000 2.812229 9.781046 31 C 11.264933 6.646148 13.410604 4.244735 10.860352 32 H 4.844173 4.247268 4.835151 5.704961 5.984315 33 H 3.263280 3.775050 6.129268 4.566649 3.894540 34 H 2.664757 4.436236 5.178254 5.903552 4.150295 35 H 6.344368 4.894932 5.777904 4.891409 6.513200 36 H 6.043720 5.826312 4.375343 6.402810 6.509347 37 H 6.933221 4.717723 5.982702 5.394720 7.569803 38 H 3.719998 5.620567 5.130719 5.557063 3.200346 39 H 4.655638 7.256655 3.381192 7.388227 4.267236 40 H 4.673132 8.504169 2.164381 9.972549 5.992741 41 H 5.643073 9.424498 2.143324 9.825258 5.396266 42 H 1.080857 6.873353 4.870080 8.189561 3.155125 43 H 7.548799 1.079972 9.808071 2.950224 8.447023 44 H 3.138997 8.503533 5.930100 8.588292 1.080965 45 H 9.080162 2.756271 11.355693 2.165263 9.551009 46 H 7.305407 4.035948 8.816901 2.148185 7.016560 47 H 10.814497 5.096211 13.193854 3.414098 10.904245 48 H 9.397196 5.905070 11.103881 3.413267 8.790289 26 27 28 29 30 26 C 0.000000 27 C 2.419044 0.000000 28 C 1.387856 2.794509 0.000000 29 C 2.791952 1.388693 2.428575 0.000000 30 C 2.418877 2.420346 1.405713 1.404860 0.000000 31 C 3.728255 3.731111 2.459418 2.461332 1.432507 32 H 6.835835 6.143908 8.101378 7.524591 8.411195 33 H 5.677695 4.826504 6.760471 6.060946 6.932895 34 H 6.946546 6.350460 8.161948 7.659644 8.484452 35 H 6.223236 4.678152 7.160053 5.861134 7.012749 36 H 7.697471 6.359250 8.750885 7.595515 8.714489 37 H 6.547802 5.586157 7.643717 6.834309 7.777049 38 H 6.896775 5.173045 7.736807 6.243104 7.459740 39 H 8.783629 6.969154 9.661761 8.041041 9.338953 40 H 11.151586 10.212579 12.381610 11.540266 12.568295 41 H 11.211792 9.461562 12.138857 10.537251 11.839409 42 H 9.208571 8.480569 10.330569 9.685543 10.555089 43 H 2.939726 4.318724 4.275722 5.322634 5.313484 44 H 9.742612 8.211765 10.457705 9.043530 10.143190 45 H 1.085044 3.407902 2.134824 3.876847 3.395870 46 H 3.396541 1.083798 3.878212 2.152391 3.406973 47 H 2.150799 3.879143 1.084661 3.410291 2.158846 48 H 3.876685 2.150670 3.410314 1.084748 2.157825 31 32 33 34 35 31 C 0.000000 32 H 9.813126 0.000000 33 H 8.246715 3.331116 0.000000 34 H 9.848009 2.608258 1.779958 0.000000 35 H 8.254856 3.063772 4.241252 4.716995 0.000000 36 H 9.992315 2.508193 4.737917 4.557118 1.777028 37 H 9.086525 2.494551 4.894773 4.871839 1.776003 38 H 8.623151 4.046217 2.546905 3.479758 3.465247 39 H 10.485381 4.275374 4.528414 4.648972 3.489511 40 H 13.923457 4.523535 6.142057 4.686839 6.525604 41 H 12.981229 5.768814 6.602936 6.200423 5.558176 42 H 11.835441 4.761927 3.663545 2.564952 6.740436 43 H 6.652151 5.188096 4.600685 5.204238 5.956146 44 H 11.127116 6.922722 4.783530 5.202222 7.123390 45 H 4.592249 6.874557 5.908259 6.975714 6.688190 46 H 4.610843 5.565027 4.324054 5.845581 3.823792 47 H 2.677319 8.984712 7.660355 9.006718 8.178527 48 H 2.680286 8.047227 6.538996 8.186038 6.077128 36 37 38 39 40 36 H 0.000000 37 H 1.775514 0.000000 38 H 3.976682 4.817477 0.000000 39 H 3.080402 4.641472 2.458633 0.000000 40 H 5.062604 6.255687 6.040583 4.957409 0.000000 41 H 4.490284 6.262229 4.801451 2.509968 4.300026 42 H 6.268854 7.063539 4.534253 5.295041 4.250859 43 H 6.871795 5.694622 6.599587 8.312098 9.339245 44 H 7.195453 8.326413 3.727211 4.649746 6.793044 45 H 8.012445 6.757780 7.438181 9.297427 11.201153 46 H 5.523820 4.972854 4.251063 5.944406 9.447763 47 H 9.738470 8.556800 8.772478 10.722549 13.290580 48 H 7.834997 7.244357 6.318664 8.007252 11.872584 41 42 43 44 45 41 H 0.000000 42 H 6.078750 0.000000 43 H 10.464915 7.530155 0.000000 44 H 5.638137 4.170381 9.290571 0.000000 45 H 11.657716 9.265921 2.294146 10.227067 0.000000 46 H 8.437797 7.901988 4.781342 7.437696 4.298979 47 H 13.192866 11.160617 4.733317 11.398688 2.460550 48 H 10.472753 10.081114 6.341275 8.999468 4.961548 46 47 48 46 H 0.000000 47 H 4.962859 0.000000 48 H 2.486827 4.304412 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821135 0.0625688 0.0598405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5207561714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4619547547 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.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. SCF Done: E(RB3LYP) = -1795.48334084 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000332 0.000000337 0.000000315 2 9 -0.000000125 0.000000644 -0.000000154 3 9 -0.000000118 0.000000411 -0.000000210 4 8 -0.000000084 0.000000123 0.000000004 5 7 0.000000205 0.000000502 -0.000000996 6 7 -0.000000343 -0.000000167 0.000000505 7 7 -0.000000010 -0.000000104 0.000000110 8 7 -0.000000128 0.000000801 -0.000000786 9 7 0.000000302 -0.000000958 0.000000197 10 6 0.000000098 0.000000081 0.000000049 11 6 -0.000000174 0.000000176 0.000000332 12 6 -0.000000100 0.000000519 -0.000000176 13 6 -0.000000244 0.000000154 -0.000000248 14 6 -0.000000182 -0.000000122 0.000000260 15 6 0.000000017 0.000000120 -0.000000066 16 6 -0.000000001 0.000000461 -0.000000161 17 6 0.000000400 0.000000020 0.000000254 18 6 -0.000000078 -0.000000065 0.000000266 19 6 0.000000055 0.000000520 -0.000000033 20 6 -0.000000017 0.000000124 -0.000000272 21 6 0.000000661 -0.000000019 -0.000000303 22 6 -0.000000144 0.000000172 0.000000154 23 6 -0.000000007 0.000000369 -0.000000132 24 6 -0.000000075 -0.000000285 0.000000243 25 6 0.000000936 0.000000018 -0.000001064 26 6 -0.000000237 -0.000000274 0.000000252 27 6 -0.000000020 -0.000000579 0.000000318 28 6 -0.000000064 -0.000000528 0.000000492 29 6 -0.000000065 -0.000000724 0.000000153 30 6 0.000000077 -0.000000643 0.000000230 31 6 0.000000100 -0.000001044 0.000000270 32 1 -0.000000177 0.000000295 0.000000199 33 1 -0.000000119 0.000000121 -0.000000208 34 1 0.000000002 0.000000507 -0.000000202 35 1 -0.000000135 -0.000000308 0.000000345 36 1 -0.000000131 -0.000000030 0.000000331 37 1 -0.000000309 -0.000000037 0.000000509 38 1 0.000000235 -0.000000260 -0.000000323 39 1 0.000000090 -0.000000133 -0.000000190 40 1 -0.000000182 0.000000706 -0.000000118 41 1 0.000000144 0.000000008 -0.000000283 42 1 0.000000024 0.000000679 -0.000000401 43 1 -0.000000233 0.000000202 0.000000313 44 1 0.000000374 0.000000173 -0.000000836 45 1 -0.000000190 -0.000000116 0.000000381 46 1 0.000000156 -0.000000519 0.000000181 47 1 -0.000000061 -0.000000464 0.000000373 48 1 0.000000209 -0.000000865 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001064 RMS 0.000000359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000563 RMS 0.000000085 Search for a local minimum. Step number 33 out of a maximum of 200 All quantities printed in internal units (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 23 24 25 26 27 28 29 30 31 32 33 DE= -2.18D-11 DEPred=-7.02D-12 R= 3.11D+00 Trust test= 3.11D+00 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00183 0.00256 0.00375 0.00516 0.00658 Eigenvalues --- 0.00907 0.01014 0.01056 0.01457 0.01730 Eigenvalues --- 0.01780 0.01836 0.01938 0.01994 0.02010 Eigenvalues --- 0.02081 0.02090 0.02107 0.02130 0.02148 Eigenvalues --- 0.02155 0.02161 0.02167 0.02195 0.02199 Eigenvalues --- 0.02227 0.02237 0.02256 0.02369 0.02440 Eigenvalues --- 0.02726 0.02901 0.03320 0.03745 0.04542 Eigenvalues --- 0.04765 0.04927 0.05071 0.05579 0.05644 Eigenvalues --- 0.05702 0.05858 0.06231 0.06645 0.07233 Eigenvalues --- 0.07672 0.08257 0.08413 0.09335 0.10655 Eigenvalues --- 0.12434 0.14493 0.15628 0.15928 0.15954 Eigenvalues --- 0.15996 0.16000 0.16007 0.16023 0.16029 Eigenvalues --- 0.16053 0.16083 0.16423 0.17512 0.17722 Eigenvalues --- 0.18205 0.19417 0.20104 0.21844 0.22044 Eigenvalues --- 0.22723 0.22960 0.23469 0.23696 0.23891 Eigenvalues --- 0.23999 0.24057 0.24537 0.24902 0.24976 Eigenvalues --- 0.25080 0.25087 0.25672 0.25855 0.26158 Eigenvalues --- 0.26558 0.27473 0.28956 0.29686 0.31318 Eigenvalues --- 0.32073 0.32574 0.34048 0.34438 0.34449 Eigenvalues --- 0.34619 0.34775 0.34856 0.35203 0.35374 Eigenvalues --- 0.35483 0.35489 0.35530 0.35597 0.35653 Eigenvalues --- 0.35785 0.35902 0.36018 0.36313 0.36452 Eigenvalues --- 0.38494 0.40732 0.41077 0.42091 0.43251 Eigenvalues --- 0.43814 0.44522 0.44794 0.45778 0.46189 Eigenvalues --- 0.46526 0.46599 0.46815 0.47258 0.47729 Eigenvalues --- 0.48246 0.48509 0.50142 0.51616 0.52821 Eigenvalues --- 0.53298 0.54079 0.56471 0.57191 0.60860 Eigenvalues --- 0.63566 1.00309 1.26520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.67689461D-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= 1.83171231D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34290 0.00000 0.00000 0.00000 0.00000 3.34290 R2 3.26590 0.00000 0.00000 -0.00000 -0.00000 3.26590 R3 2.57809 -0.00000 0.00000 -0.00000 -0.00000 2.57809 R4 2.54237 0.00000 0.00000 0.00000 0.00000 2.54237 R5 2.66913 -0.00000 0.00000 -0.00000 -0.00000 2.66913 R6 1.84638 -0.00000 0.00000 -0.00000 -0.00000 1.84638 R7 2.57396 -0.00000 0.00000 -0.00000 -0.00000 2.57396 R8 2.74474 -0.00000 0.00000 -0.00000 -0.00000 2.74474 R9 2.55028 -0.00000 0.00000 0.00000 0.00000 2.55028 R10 2.45002 -0.00000 0.00000 -0.00000 -0.00000 2.45002 R11 2.61497 -0.00000 0.00000 -0.00000 -0.00000 2.61497 R12 2.50992 -0.00000 0.00000 -0.00000 -0.00000 2.50992 R13 2.50341 0.00000 0.00000 0.00000 0.00000 2.50341 R14 2.56839 0.00000 0.00000 0.00000 0.00000 2.56839 R15 2.19893 0.00000 0.00000 0.00000 0.00000 2.19893 R16 2.96158 0.00000 0.00000 -0.00000 -0.00000 2.96158 R17 2.93786 -0.00000 0.00000 -0.00000 -0.00000 2.93786 R18 2.90617 -0.00000 0.00000 0.00000 0.00000 2.90617 R19 2.90464 0.00000 0.00000 0.00000 0.00000 2.90464 R20 2.84907 -0.00000 0.00000 -0.00000 -0.00000 2.84907 R21 2.06826 -0.00000 0.00000 -0.00000 -0.00000 2.06826 R22 2.06248 -0.00000 0.00000 -0.00000 -0.00000 2.06248 R23 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R24 2.63886 -0.00000 0.00000 0.00000 0.00000 2.63886 R25 2.64414 -0.00000 0.00000 -0.00000 -0.00000 2.64414 R26 2.06036 -0.00000 0.00000 -0.00000 -0.00000 2.06036 R27 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R28 2.06582 -0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R30 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R31 2.04677 0.00000 0.00000 -0.00000 -0.00000 2.04677 R32 2.59816 -0.00000 0.00000 -0.00000 -0.00000 2.59816 R33 2.78328 -0.00000 0.00000 -0.00000 -0.00000 2.78328 R34 2.62745 0.00000 0.00000 0.00000 0.00000 2.62745 R35 2.04577 0.00000 0.00000 0.00000 0.00000 2.04577 R36 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R37 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R38 2.04252 0.00000 0.00000 0.00000 0.00000 2.04252 R39 2.04085 0.00000 0.00000 0.00000 0.00000 2.04085 R40 2.65642 -0.00000 0.00000 -0.00000 -0.00000 2.65642 R41 2.65705 -0.00000 0.00000 -0.00000 -0.00000 2.65705 R42 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R43 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R44 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R45 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R46 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R47 2.65641 0.00000 0.00000 -0.00000 -0.00000 2.65641 R48 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R49 2.65480 0.00000 0.00000 -0.00000 -0.00000 2.65480 R50 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R51 2.70705 0.00000 0.00000 -0.00000 -0.00000 2.70705 A1 1.55242 -0.00000 0.00000 -0.00000 -0.00000 1.55242 A2 1.87308 0.00000 0.00000 0.00000 0.00000 1.87308 A3 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A4 1.90798 0.00000 0.00000 0.00000 0.00000 1.90798 A5 2.27282 -0.00000 0.00000 -0.00000 -0.00000 2.27282 A6 1.96369 0.00000 0.00000 0.00000 0.00000 1.96369 A7 1.78811 0.00000 0.00000 0.00000 0.00000 1.78811 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.89762 -0.00000 0.00000 -0.00000 -0.00000 1.89762 A11 1.93457 -0.00000 0.00000 -0.00000 -0.00000 1.93457 A12 1.92159 -0.00000 0.00000 0.00000 0.00000 1.92159 A13 1.90890 -0.00000 0.00000 -0.00000 -0.00000 1.90890 A14 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A15 1.94085 0.00000 0.00000 0.00000 0.00000 1.94085 A16 1.95017 -0.00000 0.00000 0.00000 0.00000 1.95017 A17 1.85281 -0.00000 0.00000 0.00000 0.00000 1.85281 A18 1.92624 0.00000 0.00000 -0.00000 -0.00000 1.92624 A19 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A20 1.88146 -0.00000 0.00000 -0.00000 -0.00000 1.88146 A21 1.93345 -0.00000 0.00000 0.00000 0.00000 1.93345 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.88207 0.00000 0.00000 0.00000 0.00000 1.88207 A24 1.88996 -0.00000 0.00000 -0.00000 -0.00000 1.88996 A25 1.94807 0.00000 0.00000 0.00000 0.00000 1.94807 A26 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10964 -0.00000 0.00000 0.00000 0.00000 2.10964 A29 2.03112 0.00000 0.00000 0.00000 0.00000 2.03112 A30 1.91557 0.00000 0.00000 -0.00000 -0.00000 1.91557 A31 1.92868 -0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.92156 -0.00000 0.00000 -0.00000 -0.00000 1.92156 A33 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A34 1.89988 -0.00000 0.00000 0.00000 0.00000 1.89988 A35 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.11568 -0.00000 0.00000 -0.00000 -0.00000 2.11568 A38 2.18485 0.00000 0.00000 0.00000 0.00000 2.18485 A39 2.07904 -0.00000 0.00000 -0.00000 -0.00000 2.07904 A40 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A41 2.16124 0.00000 0.00000 -0.00000 -0.00000 2.16124 A42 2.12988 0.00000 0.00000 0.00000 0.00000 2.12988 A43 2.05460 0.00000 0.00000 0.00000 0.00000 2.05460 A44 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A45 1.99788 0.00000 0.00000 -0.00000 -0.00000 1.99788 A46 2.07225 0.00000 0.00000 0.00000 0.00000 2.07225 A47 2.21295 -0.00000 0.00000 0.00000 0.00000 2.21295 A48 2.04655 -0.00000 0.00000 0.00000 0.00000 2.04655 A49 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A50 2.12310 -0.00000 0.00000 -0.00000 -0.00000 2.12310 A51 2.07022 -0.00000 0.00000 -0.00000 -0.00000 2.07022 A52 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12478 A53 2.08819 0.00000 0.00000 0.00000 0.00000 2.08819 A54 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A55 2.13881 0.00000 0.00000 0.00000 0.00000 2.13881 A56 2.21431 0.00000 0.00000 -0.00000 -0.00000 2.21431 A57 1.92824 -0.00000 0.00000 0.00000 0.00000 1.92824 A58 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A59 2.24482 -0.00000 0.00000 -0.00000 -0.00000 2.24482 A60 2.06986 0.00000 0.00000 -0.00000 -0.00000 2.06986 A61 2.08597 0.00000 0.00000 0.00000 0.00000 2.08597 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12770 -0.00000 0.00000 0.00000 0.00000 2.12770 A64 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 A65 2.07183 0.00000 0.00000 -0.00000 -0.00000 2.07183 A66 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A67 2.12239 0.00000 0.00000 0.00000 0.00000 2.12239 A68 2.15361 -0.00000 0.00000 -0.00000 -0.00000 2.15361 A69 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A70 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A71 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A72 2.10779 0.00000 0.00000 0.00000 0.00000 2.10779 A73 2.07152 0.00000 0.00000 0.00000 0.00000 2.07152 A74 2.10387 -0.00000 0.00000 -0.00000 -0.00000 2.10387 A75 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A76 2.10129 0.00000 0.00000 -0.00000 -0.00000 2.10129 A77 2.08811 0.00000 0.00000 0.00000 0.00000 2.08811 A78 2.09589 -0.00000 0.00000 0.00000 0.00000 2.09589 A79 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A80 2.08758 -0.00000 0.00000 0.00000 0.00000 2.08758 A81 2.08666 -0.00000 0.00000 0.00000 0.00000 2.08666 A82 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A83 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A84 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 A85 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D1 0.00478 0.00000 0.00000 -0.00000 -0.00000 0.00478 D2 -3.12032 0.00000 0.00000 -0.00000 -0.00000 -3.12032 D3 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D4 3.12789 0.00000 0.00000 0.00000 0.00000 3.12789 D5 -2.82288 -0.00000 0.00000 0.00000 0.00000 -2.82288 D6 -0.74459 -0.00000 0.00000 0.00000 0.00000 -0.74459 D7 1.37660 0.00000 0.00000 0.00000 0.00000 1.37660 D8 3.02503 -0.00000 0.00000 0.00000 0.00000 3.02503 D9 0.01484 -0.00000 0.00000 -0.00000 -0.00000 0.01484 D10 -1.03490 0.00000 0.00000 -0.00000 -0.00000 -1.03490 D11 1.04090 -0.00000 0.00000 -0.00000 -0.00000 1.04090 D12 3.11181 -0.00000 0.00000 -0.00000 -0.00000 3.11181 D13 1.94404 0.00000 0.00000 -0.00000 -0.00000 1.94404 D14 -2.26335 0.00000 0.00000 -0.00000 -0.00000 -2.26335 D15 -0.19244 0.00000 0.00000 -0.00000 -0.00000 -0.19244 D16 -0.02151 0.00000 0.00000 0.00000 0.00000 -0.02151 D17 3.12095 0.00000 0.00000 0.00000 0.00000 3.12095 D18 -3.01383 0.00000 0.00000 -0.00000 -0.00000 -3.01383 D19 0.12863 -0.00000 0.00000 0.00000 0.00000 0.12863 D20 -0.00314 -0.00000 0.00000 0.00000 0.00000 -0.00314 D21 3.12119 -0.00000 0.00000 0.00000 0.00000 3.12119 D22 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D23 -3.12845 0.00000 0.00000 -0.00000 -0.00000 -3.12845 D24 -0.00392 0.00000 0.00000 -0.00000 -0.00000 -0.00392 D25 3.13101 0.00000 0.00000 -0.00000 -0.00000 3.13101 D26 0.01768 -0.00000 0.00000 -0.00000 -0.00000 0.01768 D27 -3.12482 -0.00000 0.00000 -0.00000 -0.00000 -3.12482 D28 -0.00842 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13604 D84 -0.00655 0.00000 0.00000 0.00000 0.00000 -0.00655 D85 0.00447 0.00000 0.00000 -0.00000 -0.00000 0.00447 D86 -3.12756 -0.00000 0.00000 -0.00000 -0.00000 -3.12756 D87 3.13072 -0.00000 0.00000 -0.00000 -0.00000 3.13072 D88 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D89 -2.98439 -0.00000 0.00000 -0.00001 -0.00001 -2.98439 D90 0.16074 -0.00000 0.00000 -0.00001 -0.00001 0.16073 D91 0.17313 -0.00000 0.00000 -0.00001 -0.00001 0.17312 D92 -2.96493 -0.00000 0.00000 -0.00001 -0.00001 -2.96494 D93 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D94 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D95 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D96 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D97 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00050 D100 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D101 -3.13003 0.00000 0.00000 0.00000 0.00000 -3.13003 D102 0.02461 -0.00000 0.00000 -0.00000 -0.00000 0.02461 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00805 D104 -3.12049 -0.00000 0.00000 -0.00000 -0.00000 -3.12049 D105 3.13125 -0.00000 0.00000 -0.00000 -0.00000 3.13125 D106 -0.00738 -0.00000 0.00000 -0.00000 -0.00000 -0.00738 D107 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D108 3.13763 -0.00000 0.00000 0.00000 0.00000 3.13763 D109 -0.00369 -0.00000 0.00000 0.00000 0.00000 -0.00369 D110 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D111 3.12502 0.00000 0.00000 0.00000 0.00000 3.12502 D112 -0.01060 0.00000 0.00000 0.00000 0.00000 -0.01060 D113 0.00146 -0.00000 0.00000 0.00000 0.00000 0.00146 D114 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D115 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D116 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D117 -0.00191 0.00000 0.00000 -0.00000 -0.00000 -0.00191 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D120 -0.00520 0.00000 0.00000 -0.00000 -0.00000 -0.00520 D121 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D122 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D123 -3.14013 0.00000 0.00000 -0.00000 -0.00000 -3.14013 D124 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.097216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726736 -1.696085 2.611548 2 9 0 -3.550293 -0.946003 1.778962 3 9 0 -7.014193 -0.940452 -1.395181 4 8 0 -0.806508 0.243639 -1.275542 5 7 0 -2.093884 2.005852 0.741655 6 7 0 1.552138 -1.086229 0.246666 7 7 0 -1.822040 2.737740 -0.374454 8 7 0 -3.647219 3.560730 0.687931 9 7 0 8.631049 0.996789 -1.681572 10 6 0 -1.513122 -0.230166 -0.148064 11 6 0 -0.883781 -1.608459 0.252385 12 6 0 -1.344789 0.791170 1.011878 13 6 0 -3.002321 -0.426041 -0.478204 14 6 0 -0.802565 -2.554620 -0.956234 15 6 0 0.477040 -1.439885 0.879114 16 6 0 -3.950585 -0.773466 0.486206 17 6 0 -3.475570 -0.263005 -1.784827 18 6 0 2.650405 -0.987594 1.082685 19 6 0 -5.298684 -0.951644 0.214364 20 6 0 -4.820520 -0.432752 -2.110811 21 6 0 -3.192083 2.505235 1.346518 22 6 0 2.390509 -1.278503 2.401072 23 6 0 -5.711949 -0.773837 -1.101224 24 6 0 3.943078 -0.577632 0.508042 25 6 0 -2.781314 3.656174 -0.355307 26 6 0 5.136627 -0.633794 1.248527 27 6 0 3.992029 -0.111561 -0.817615 28 6 0 6.341469 -0.229421 0.690869 29 6 0 5.193312 0.293879 -1.384191 30 6 0 6.379594 0.240183 -0.633536 31 6 0 7.621578 0.657543 -1.212642 32 1 0 -1.548855 -2.039086 1.007445 33 1 0 -0.285963 1.042072 1.096290 34 1 0 -1.698041 0.385161 1.958119 35 1 0 -0.129972 -2.137555 -1.706183 36 1 0 -1.790838 -2.691616 -1.402263 37 1 0 -0.422045 -3.530780 -0.644200 38 1 0 -0.983305 1.201834 -1.348073 39 1 0 -2.756957 -0.002106 -2.552054 40 1 0 -5.996922 -1.216289 0.998198 41 1 0 -5.182002 -0.304750 -3.124329 42 1 0 -3.608870 2.072032 2.244782 43 1 0 3.068839 -1.262418 3.241280 44 1 0 -2.849755 4.419786 -1.117342 45 1 0 5.130183 -1.007856 2.267034 46 1 0 3.072235 -0.071896 -1.389473 47 1 0 7.257748 -0.278334 1.269253 48 1 0 5.221974 0.654830 -2.406723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421403 0.000000 3 F 8.749106 4.698278 0.000000 4 O 4.606826 4.274763 6.320739 0.000000 5 N 5.015650 3.451170 6.120148 2.971837 0.000000 6 N 2.577961 5.329390 8.723471 3.106264 4.806189 7 N 5.922101 4.603696 6.444334 2.839684 1.362079 8 N 7.103935 4.637929 5.994708 4.788315 2.198495 9 N 9.389389 12.811512 15.767325 9.476264 11.041487 10 C 3.844652 2.894118 5.685208 1.412445 2.475613 11 C 2.857814 3.143178 6.382997 2.402249 3.842783 12 C 3.610624 2.910401 6.398015 2.412846 1.452451 13 C 5.006541 2.380217 4.147359 2.430188 2.868347 14 C 3.975540 4.197494 6.432926 2.816421 5.034703 15 C 1.768987 4.156086 7.844770 3.020644 4.301354 16 C 5.219736 1.364266 3.599055 3.744793 3.352193 17 C 6.248296 3.629416 3.623895 2.764046 3.666044 18 C 2.557320 6.239806 9.977299 4.362043 5.620080 19 C 6.527356 2.346246 2.352389 4.881410 4.392671 20 C 7.393831 4.123983 2.362644 4.155414 4.638738 21 C 5.882902 3.496621 5.830797 4.204876 1.349549 22 C 1.728241 5.982534 10.147623 5.104442 5.800900 23 C 7.489452 3.605256 1.345366 5.012883 4.920698 24 C 4.002565 7.609306 11.127250 5.139477 6.570683 25 C 7.053746 5.130932 6.334633 4.048714 2.097486 26 C 4.736394 8.708697 12.438877 6.516262 7.713945 27 C 4.993197 8.020295 11.052492 4.833408 6.629714 28 C 6.112719 9.977193 13.536280 7.428602 8.726638 29 C 6.314759 9.380483 12.269755 6.001014 7.781600 30 C 6.799596 10.287363 13.467277 7.214725 8.764050 31 C 8.228173 11.676118 14.723882 8.438478 10.001371 32 H 2.805194 2.407452 6.070381 3.312694 4.090137 33 H 3.289236 3.882568 7.443582 2.556179 2.079235 34 H 3.261610 2.287997 6.423655 3.357295 2.064732 35 H 4.423985 5.026393 6.994447 2.512616 5.197758 36 H 4.841481 4.032746 5.509090 3.098497 5.172468 37 H 3.909693 4.726386 7.122513 3.846121 5.947263 38 H 5.196228 4.580499 6.400251 0.977064 2.499359 39 H 6.455112 4.503113 4.510312 2.343954 3.914087 40 H 6.931139 2.582371 2.615184 5.851638 5.067712 41 H 8.351604 5.207297 2.598268 4.781599 5.460878 42 H 5.755928 3.054334 5.824141 4.856844 2.135170 43 H 2.463752 6.786118 11.102611 6.139072 6.601774 44 H 8.006235 6.137672 6.793519 4.651891 3.139155 45 H 4.470200 8.694406 12.684724 7.025695 7.974733 46 H 4.914013 7.393302 10.123757 3.893224 5.962175 47 H 6.816589 10.840634 14.533613 8.472347 9.641001 48 H 7.135615 9.850649 12.381112 6.147459 8.078325 6 7 8 9 10 6 N 0.000000 7 N 5.137471 0.000000 8 N 6.987292 2.266550 0.000000 9 N 7.626798 10.677385 12.764960 0.000000 10 C 3.206942 2.992516 4.429915 10.332535 0.000000 11 C 2.491277 4.490290 5.877653 10.052836 1.567202 12 C 3.535868 2.436969 3.616156 10.335101 1.554647 13 C 4.658796 3.378364 4.203583 11.781674 1.537880 14 C 3.024527 5.420966 6.942106 10.106023 2.561468 15 C 1.296495 4.930492 6.484768 8.887202 2.545439 16 C 5.516807 4.195237 4.349481 12.889165 2.576567 17 C 5.484752 3.705103 4.556858 12.172426 2.555635 18 C 1.383780 6.000345 7.778377 6.880916 4.407198 19 C 6.852220 5.103461 4.828367 14.192548 3.870706 20 C 6.826090 4.696578 5.015725 13.534125 3.851272 21 C 6.051109 2.211972 1.324748 12.297609 3.540494 22 C 2.319763 6.448203 7.925099 7.796747 4.778644 23 C 7.394685 5.290630 5.123736 14.463524 4.339844 24 C 2.458369 6.708731 8.647023 5.408354 5.506480 25 C 6.452252 1.328192 1.359134 11.792936 4.093274 26 C 3.749265 7.900909 9.750090 4.843064 6.806801 27 C 2.834738 6.489863 8.608746 4.847202 5.546986 28 C 4.885604 8.751105 10.683592 3.517705 7.899266 29 C 4.221675 7.497145 9.649921 3.521442 6.839509 30 C 5.083154 8.577396 10.644684 2.596129 7.921608 31 C 6.481390 9.706271 11.790948 1.163622 9.239269 32 H 3.332098 4.980195 5.988586 10.958002 2.146781 33 H 2.937710 2.719910 4.220004 9.339790 2.161695 34 H 3.956985 3.315254 3.936612 10.968663 2.202006 35 H 2.783594 5.329644 7.111489 9.304848 2.824708 36 H 4.058537 5.525873 6.848861 11.058846 2.776487 37 H 3.266018 6.428616 7.903533 10.175143 3.511503 38 H 3.769203 2.002603 4.099530 9.622322 1.941996 39 H 5.251329 3.622536 4.897333 11.464825 2.716303 40 H 7.587491 5.911696 5.332662 15.035173 4.731893 41 H 7.571192 5.301689 5.641882 13.949048 4.724870 42 H 6.372055 3.239803 2.154408 12.899148 3.926574 43 H 3.361419 7.279800 8.653772 7.763806 5.792026 44 H 7.180068 2.106504 2.152426 11.993504 4.934384 45 H 4.109797 8.327086 10.020396 5.645012 7.111329 46 H 2.452858 5.733956 7.915974 5.668141 4.753067 47 H 5.852552 9.707782 11.575606 3.495606 8.884777 48 H 4.851747 7.621468 9.832788 3.502081 7.158650 11 12 13 14 15 11 C 0.000000 12 C 2.558824 0.000000 13 C 2.533788 2.539559 0.000000 14 C 1.537067 3.919411 3.098110 0.000000 15 C 1.507661 2.883452 3.869902 2.499705 0.000000 16 C 3.187032 3.084573 1.396422 3.893991 4.494702 17 C 3.560596 3.670568 1.399217 3.617045 4.909658 18 C 3.683116 4.373853 5.891097 4.305318 2.229243 19 C 4.463655 4.393940 2.455441 4.914765 5.834317 20 C 4.739714 4.830101 2.443624 4.688212 6.165882 21 C 4.842299 2.542144 3.458034 6.050999 5.407855 22 C 3.930230 4.490642 6.172482 4.805799 2.450258 23 C 5.083312 5.097699 2.802000 5.224391 6.532147 24 C 4.942321 5.485345 7.016710 5.345438 3.590904 25 C 5.629057 3.484400 4.090040 6.546030 6.173368 26 C 6.179611 6.640428 8.322694 6.620011 4.743206 27 C 5.211443 5.713458 7.009639 5.382926 4.122922 28 C 7.368735 7.760362 9.418694 7.691340 5.991009 29 C 6.574826 6.981061 8.276925 6.651889 5.511053 30 C 7.547116 7.916885 9.406823 7.713525 6.320671 31 C 8.923127 9.239160 10.704241 9.019419 7.734279 32 H 1.094476 2.837607 2.630899 2.163044 2.116544 33 H 2.845151 1.091417 3.465976 4.173239 2.605657 34 H 2.747193 1.088579 2.880081 4.235285 3.037437 35 H 2.164292 4.176251 3.561966 1.090297 2.745718 36 H 2.175738 4.261084 2.730276 1.092883 3.451779 37 H 2.170802 4.719460 4.040394 1.093183 2.738737 38 H 3.235602 2.422537 2.735521 3.781157 3.751219 39 H 3.735510 3.914730 2.130910 3.589096 4.929387 40 H 5.182108 5.066795 3.431018 5.708964 6.478916 41 H 5.619302 5.747473 3.430408 5.379778 7.024303 42 H 4.994174 2.878666 3.744720 6.287110 5.558171 43 H 4.967539 5.354210 7.168896 5.854629 3.511231 44 H 6.486983 4.468261 4.890175 7.270439 7.027741 45 H 6.370816 6.836459 8.603049 6.926719 4.874906 46 H 4.550471 5.101125 6.152728 4.622303 3.708493 47 H 8.311905 8.672585 10.408864 8.666194 6.890531 48 H 7.033746 7.404580 8.516249 6.978507 6.139947 16 17 18 19 20 16 C 0.000000 17 C 2.375668 0.000000 18 C 6.631343 6.802589 0.000000 19 C 1.386728 2.791904 7.996454 0.000000 20 C 2.759958 1.394264 8.143770 2.429882 0.000000 21 C 3.473520 4.189133 6.812058 4.203517 4.820446 22 C 6.643136 7.277628 1.374888 8.000763 8.548177 23 C 2.371147 2.393670 8.645468 1.390387 1.389335 24 C 7.896122 7.771265 1.472850 9.253987 9.147679 25 C 4.658009 4.229123 7.289443 5.281445 4.894841 26 C 9.120201 9.138307 2.516740 10.491245 10.510488 27 C 8.076088 7.531499 2.485665 9.385524 8.912718 28 C 10.308455 10.124448 3.788443 11.672267 11.510028 29 C 9.394065 8.695984 3.767496 10.685910 10.066419 30 C 10.440015 9.934935 4.284822 11.769518 11.317144 31 C 11.783413 11.149955 5.717304 13.098052 12.522030 32 H 2.764379 3.829291 4.329559 3.984058 4.796626 33 H 4.134954 4.491955 3.569592 5.466267 5.746548 34 H 2.929659 4.193969 4.643256 4.218098 5.193751 35 H 4.611333 3.835772 4.102522 5.640077 5.007127 36 H 3.451104 2.980407 5.366870 4.236268 3.844929 37 H 4.618570 4.615560 4.346248 5.583071 5.576317 38 H 4.008882 2.923677 4.889380 5.069632 4.240030 39 H 3.354216 1.083103 6.589543 3.874928 2.153705 40 H 2.155394 3.874428 8.650763 1.082575 3.415229 41 H 3.843441 2.169774 8.916941 3.402786 1.083638 42 H 3.362473 4.659175 7.063307 4.015058 5.168484 43 H 7.556574 8.312031 2.215886 8.903608 9.569493 44 H 5.545545 4.771343 8.020701 6.051691 5.330856 45 H 9.256707 9.541035 2.748161 10.629105 10.886357 46 H 7.302765 6.562513 2.669833 8.568461 7.933859 47 H 11.246557 11.159380 4.665348 12.618642 12.543255 48 H 9.723420 8.767921 4.635352 10.960615 10.105547 21 22 23 24 25 21 C 0.000000 22 C 6.825986 0.000000 23 C 4.805568 8.841414 0.000000 24 C 7.817776 2.546615 9.790188 0.000000 25 C 2.095137 7.661359 5.363768 7.992992 0.000000 26 C 8.901152 3.047158 11.101016 1.405714 9.147125 27 C 7.946229 3.779757 9.730686 1.406052 7.764518 28 C 9.939659 4.431190 12.198069 2.430423 9.970832 29 C 9.091848 4.965511 10.961059 2.429642 8.715405 30 C 10.033348 5.237179 12.142998 2.812229 9.781035 31 C 11.264924 6.646147 13.410601 4.244734 10.860339 32 H 4.844174 4.247267 4.835152 5.704961 5.984315 33 H 3.263279 3.775053 6.129268 4.566646 3.894540 34 H 2.664757 4.436241 5.178254 5.903551 4.150295 35 H 6.344368 4.894929 5.777904 4.891409 6.513200 36 H 6.043719 5.826311 4.375342 6.402810 6.509347 37 H 6.933220 4.717721 5.982700 5.394724 7.569803 38 H 3.719997 5.620568 5.130720 5.557060 3.200344 39 H 4.655637 7.256656 3.381192 7.388226 4.267236 40 H 4.673134 8.504171 2.164381 9.972548 5.992745 41 H 5.643072 9.424498 2.143324 9.825256 5.396267 42 H 1.080858 6.873359 4.870079 8.189560 3.155125 43 H 7.548806 1.079972 9.808073 2.950223 8.447027 44 H 3.138997 8.503535 5.930105 8.588285 1.080965 45 H 9.080158 2.756270 11.355693 2.165263 9.551002 46 H 7.305404 4.035948 8.816899 2.148185 7.016555 47 H 10.814490 5.096211 13.193852 3.414098 10.904234 48 H 9.397190 5.905070 11.103878 3.413267 8.790279 26 27 28 29 30 26 C 0.000000 27 C 2.419044 0.000000 28 C 1.387856 2.794508 0.000000 29 C 2.791952 1.388693 2.428575 0.000000 30 C 2.418876 2.420346 1.405712 1.404860 0.000000 31 C 3.728255 3.731111 2.459418 2.461332 1.432507 32 H 6.835835 6.143907 8.101378 7.524590 8.411194 33 H 5.677692 4.826502 6.760467 6.060943 6.932891 34 H 6.946545 6.350460 8.161946 7.659642 8.484450 35 H 6.223236 4.678151 7.160054 5.861135 7.012750 36 H 7.697473 6.359249 8.750886 7.595515 8.714490 37 H 6.547807 5.586160 7.643723 6.834313 7.777054 38 H 6.896770 5.173041 7.736801 6.243099 7.459734 39 H 8.783627 6.969152 9.661758 8.041037 9.338950 40 H 11.151586 10.212578 12.381609 11.540265 12.568294 41 H 11.211790 9.461559 12.138854 10.537247 11.839405 42 H 9.208568 8.480567 10.330565 9.685539 10.555084 43 H 2.939725 4.318724 4.275721 5.322634 5.313484 44 H 9.742603 8.211757 10.457693 9.043519 10.143177 45 H 1.085044 3.407902 2.134824 3.876847 3.395870 46 H 3.396541 1.083798 3.878212 2.152391 3.406972 47 H 2.150799 3.879143 1.084661 3.410291 2.158846 48 H 3.876685 2.150670 3.410314 1.084748 2.157825 31 32 33 34 35 31 C 0.000000 32 H 9.813125 0.000000 33 H 8.246710 3.331115 0.000000 34 H 9.848006 2.608258 1.779958 0.000000 35 H 8.254857 3.063772 4.241252 4.716996 0.000000 36 H 9.992316 2.508194 4.737916 4.557119 1.777028 37 H 9.086530 2.494550 4.894773 4.871840 1.776004 38 H 8.623144 4.046217 2.546905 3.479758 3.465248 39 H 10.485377 4.275375 4.528414 4.648972 3.489512 40 H 13.923454 4.523536 6.142057 4.686839 6.525604 41 H 12.981225 5.768815 6.602935 6.200422 5.558176 42 H 11.835434 4.761928 3.663545 2.564952 6.740436 43 H 6.652150 5.188095 4.600690 5.204244 5.956143 44 H 11.127101 6.922723 4.783529 5.202222 7.123390 45 H 4.592249 6.874558 5.908255 6.975713 6.688191 46 H 4.610843 5.565027 4.324053 5.845581 3.823791 47 H 2.677319 8.984712 7.660350 9.006716 8.178528 48 H 2.680286 8.047226 6.538993 8.186036 6.077129 36 37 38 39 40 36 H 0.000000 37 H 1.775513 0.000000 38 H 3.976682 4.817477 0.000000 39 H 3.080401 4.641472 2.458634 0.000000 40 H 5.062603 6.255685 6.040584 4.957409 0.000000 41 H 4.490282 6.262228 4.801451 2.509967 4.300026 42 H 6.268853 7.063538 4.534252 5.295039 4.250861 43 H 6.871794 5.694620 6.599589 8.312100 9.339248 44 H 7.195452 8.326412 3.727209 4.649746 6.793048 45 H 8.012447 6.757785 7.438176 9.297425 11.201154 46 H 5.523818 4.972856 4.251060 5.944404 9.447762 47 H 9.738472 8.556806 8.772471 10.722546 13.290579 48 H 7.834996 7.244361 6.318659 8.007248 11.872581 41 42 43 44 45 41 H 0.000000 42 H 6.078749 0.000000 43 H 10.464916 7.530163 0.000000 44 H 5.638139 4.170381 9.290575 0.000000 45 H 11.657714 9.265919 2.294144 10.227058 0.000000 46 H 8.437794 7.901987 4.781342 7.437690 4.298979 47 H 13.192863 11.160612 4.733316 11.398675 2.460550 48 H 10.472749 10.081109 6.341275 8.999456 4.961547 46 47 48 46 H 0.000000 47 H 4.962858 0.000000 48 H 2.486826 4.304412 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821132 0.0625688 0.0598405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5208237813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4620223770 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.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. SCF Done: E(RB3LYP) = -1795.48334084 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000266 0.000000373 0.000000272 2 9 -0.000000112 0.000000603 0.000000069 3 9 0.000000113 0.000000441 -0.000000186 4 8 0.000000051 -0.000000210 -0.000000128 5 7 0.000000017 0.000000189 -0.000000326 6 7 0.000000006 -0.000000104 0.000000035 7 7 0.000000519 0.000000203 -0.000000779 8 7 0.000000509 0.000000242 -0.000000849 9 7 0.000000149 -0.000001067 0.000000265 10 6 0.000000165 0.000000028 -0.000000094 11 6 -0.000000074 0.000000038 0.000000098 12 6 -0.000000036 0.000000236 -0.000000283 13 6 0.000000027 0.000000249 0.000000026 14 6 -0.000000218 -0.000000121 0.000000330 15 6 -0.000000282 0.000000083 0.000000455 16 6 -0.000000174 0.000000414 -0.000000079 17 6 -0.000000073 0.000000030 -0.000000250 18 6 -0.000000154 -0.000000088 0.000000400 19 6 -0.000000168 0.000000530 -0.000000251 20 6 0.000000080 0.000000123 -0.000000176 21 6 -0.000000021 0.000000814 -0.000000495 22 6 -0.000000203 0.000000130 0.000000342 23 6 -0.000000071 0.000000366 -0.000000098 24 6 -0.000000076 -0.000000303 0.000000343 25 6 0.000000102 0.000000301 -0.000000489 26 6 -0.000000115 -0.000000308 0.000000360 27 6 0.000000014 -0.000000506 0.000000165 28 6 -0.000000055 -0.000000501 0.000000406 29 6 0.000000065 -0.000000698 0.000000139 30 6 0.000000048 -0.000000702 0.000000299 31 6 0.000000323 -0.000000875 0.000000155 32 1 -0.000000300 0.000000280 0.000000278 33 1 0.000000207 0.000000214 -0.000000180 34 1 -0.000000089 0.000000403 -0.000000057 35 1 -0.000000075 -0.000000250 0.000000285 36 1 -0.000000219 -0.000000037 0.000000315 37 1 -0.000000287 -0.000000044 0.000000528 38 1 0.000000147 0.000000027 -0.000000269 39 1 0.000000197 -0.000000113 -0.000000208 40 1 -0.000000118 0.000000711 -0.000000108 41 1 0.000000150 -0.000000004 -0.000000198 42 1 0.000000137 0.000000654 -0.000000514 43 1 -0.000000282 0.000000206 0.000000289 44 1 0.000000505 0.000000008 -0.000000803 45 1 -0.000000205 -0.000000144 0.000000382 46 1 0.000000006 -0.000000499 0.000000115 47 1 -0.000000052 -0.000000485 0.000000383 48 1 0.000000189 -0.000000838 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001067 RMS 0.000000334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000049 Search for a local minimum. Step number 34 out of a maximum of 200 All quantities printed in internal units (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 23 24 32 33 34 DE= 0.00D+00 DEPred=-2.10D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00217 0.00295 0.00365 0.00564 0.00635 Eigenvalues --- 0.00932 0.00990 0.01052 0.01461 0.01738 Eigenvalues --- 0.01777 0.01898 0.01942 0.02000 0.02013 Eigenvalues --- 0.02081 0.02094 0.02106 0.02135 0.02145 Eigenvalues --- 0.02157 0.02159 0.02161 0.02196 0.02202 Eigenvalues --- 0.02227 0.02237 0.02265 0.02330 0.02445 Eigenvalues --- 0.02717 0.02737 0.03217 0.04295 0.04599 Eigenvalues --- 0.04809 0.04950 0.05454 0.05592 0.05628 Eigenvalues --- 0.05686 0.06021 0.06421 0.06981 0.07230 Eigenvalues --- 0.07628 0.08128 0.08766 0.09410 0.10038 Eigenvalues --- 0.12313 0.14828 0.15740 0.15931 0.15960 Eigenvalues --- 0.15998 0.16000 0.16008 0.16025 0.16027 Eigenvalues --- 0.16060 0.16105 0.16424 0.17418 0.17816 Eigenvalues --- 0.18174 0.19345 0.20038 0.21867 0.22055 Eigenvalues --- 0.22700 0.22959 0.23452 0.23668 0.23883 Eigenvalues --- 0.24058 0.24259 0.24600 0.24887 0.24957 Eigenvalues --- 0.25088 0.25255 0.25681 0.25850 0.26420 Eigenvalues --- 0.26808 0.27628 0.29362 0.29797 0.31464 Eigenvalues --- 0.32016 0.32992 0.34310 0.34434 0.34493 Eigenvalues --- 0.34654 0.34849 0.34888 0.35269 0.35381 Eigenvalues --- 0.35485 0.35529 0.35551 0.35605 0.35649 Eigenvalues --- 0.35835 0.35945 0.36035 0.36410 0.36659 Eigenvalues --- 0.38575 0.40629 0.42080 0.42114 0.43366 Eigenvalues --- 0.43928 0.44642 0.44935 0.45974 0.46171 Eigenvalues --- 0.46528 0.46600 0.46872 0.47267 0.47662 Eigenvalues --- 0.48428 0.49161 0.50094 0.51793 0.52993 Eigenvalues --- 0.53670 0.55234 0.56295 0.58050 0.61355 Eigenvalues --- 0.63520 0.97865 1.26126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.42207463D-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= 2.17043135D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34290 -0.00000 0.00000 0.00000 0.00000 3.34290 R2 3.26590 -0.00000 0.00000 0.00000 0.00000 3.26590 R3 2.57809 0.00000 0.00000 0.00000 0.00000 2.57809 R4 2.54237 -0.00000 0.00000 -0.00000 -0.00000 2.54237 R5 2.66913 0.00000 0.00000 -0.00000 -0.00000 2.66913 R6 1.84638 0.00000 0.00000 0.00000 0.00000 1.84638 R7 2.57396 0.00000 0.00000 0.00000 0.00000 2.57396 R8 2.74474 0.00000 0.00000 -0.00000 -0.00000 2.74474 R9 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R10 2.45002 0.00000 0.00000 0.00000 0.00000 2.45002 R11 2.61497 0.00000 0.00000 0.00000 0.00000 2.61497 R12 2.50992 0.00000 0.00000 0.00000 0.00000 2.50992 R13 2.50341 -0.00000 0.00000 -0.00000 -0.00000 2.50341 R14 2.56839 -0.00000 0.00000 -0.00000 -0.00000 2.56839 R15 2.19893 -0.00000 0.00000 -0.00000 -0.00000 2.19893 R16 2.96158 0.00000 0.00000 0.00000 0.00000 2.96158 R17 2.93786 0.00000 0.00000 0.00000 0.00000 2.93786 R18 2.90617 0.00000 0.00000 0.00000 0.00000 2.90617 R19 2.90464 0.00000 0.00000 0.00000 0.00000 2.90464 R20 2.84907 0.00000 0.00000 0.00000 0.00000 2.84907 R21 2.06826 0.00000 0.00000 0.00000 0.00000 2.06826 R22 2.06248 0.00000 0.00000 0.00000 0.00000 2.06248 R23 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R24 2.63886 0.00000 0.00000 -0.00000 -0.00000 2.63886 R25 2.64414 0.00000 0.00000 -0.00000 -0.00000 2.64414 R26 2.06036 0.00000 0.00000 0.00000 0.00000 2.06036 R27 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R28 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R29 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R30 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59816 -0.00000 0.00000 -0.00000 -0.00000 2.59816 R33 2.78328 0.00000 0.00000 0.00000 0.00000 2.78328 R34 2.62745 -0.00000 0.00000 -0.00000 -0.00000 2.62745 R35 2.04577 -0.00000 0.00000 0.00000 0.00000 2.04577 R36 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R37 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R38 2.04252 -0.00000 0.00000 -0.00000 -0.00000 2.04252 R39 2.04085 -0.00000 0.00000 -0.00000 -0.00000 2.04085 R40 2.65642 0.00000 0.00000 -0.00000 -0.00000 2.65642 R41 2.65705 0.00000 0.00000 0.00000 0.00000 2.65705 R42 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R43 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R44 2.05044 -0.00000 0.00000 0.00000 0.00000 2.05044 R45 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R46 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R47 2.65641 0.00000 0.00000 0.00000 0.00000 2.65641 R48 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R49 2.65480 0.00000 0.00000 0.00000 0.00000 2.65480 R50 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R51 2.70705 0.00000 0.00000 0.00000 0.00000 2.70705 A1 1.55242 0.00000 0.00000 -0.00000 -0.00000 1.55242 A2 1.87308 0.00000 0.00000 0.00000 0.00000 1.87308 A3 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A4 1.90798 -0.00000 0.00000 0.00000 0.00000 1.90799 A5 2.27282 0.00000 0.00000 0.00000 0.00000 2.27282 A6 1.96369 -0.00000 0.00000 -0.00000 -0.00000 1.96369 A7 1.78811 -0.00000 0.00000 -0.00000 -0.00000 1.78811 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87348 0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.89762 0.00000 0.00000 -0.00000 -0.00000 1.89762 A11 1.93457 -0.00000 0.00000 -0.00000 -0.00000 1.93457 A12 1.92159 -0.00000 0.00000 0.00000 0.00000 1.92159 A13 1.90890 0.00000 0.00000 -0.00000 -0.00000 1.90890 A14 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A15 1.94085 0.00000 0.00000 0.00000 0.00000 1.94085 A16 1.95017 -0.00000 0.00000 -0.00000 -0.00000 1.95017 A17 1.85281 -0.00000 0.00000 -0.00000 -0.00000 1.85281 A18 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A19 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A20 1.88146 -0.00000 0.00000 -0.00000 -0.00000 1.88146 A21 1.93345 0.00000 0.00000 0.00000 0.00000 1.93345 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.88207 -0.00000 0.00000 -0.00000 -0.00000 1.88207 A24 1.88996 -0.00000 0.00000 -0.00000 -0.00000 1.88996 A25 1.94807 -0.00000 0.00000 0.00000 0.00000 1.94807 A26 1.91063 0.00000 0.00000 -0.00000 -0.00000 1.91063 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A29 2.03112 0.00000 0.00000 0.00000 0.00000 2.03112 A30 1.91557 0.00000 0.00000 0.00000 0.00000 1.91557 A31 1.92868 -0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.92156 -0.00000 0.00000 -0.00000 -0.00000 1.92156 A33 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A34 1.89988 0.00000 0.00000 -0.00000 -0.00000 1.89988 A35 1.89581 0.00000 0.00000 0.00000 0.00000 1.89581 A36 1.98252 -0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.11568 0.00000 0.00000 0.00000 0.00000 2.11568 A38 2.18485 -0.00000 0.00000 -0.00000 -0.00000 2.18485 A39 2.07904 -0.00000 0.00000 -0.00000 -0.00000 2.07904 A40 2.04288 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.383020D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726735 -1.696078 2.611548 2 9 0 -3.550292 -0.946000 1.778962 3 9 0 -7.014193 -0.940456 -1.395180 4 8 0 -0.806510 0.243642 -1.275544 5 7 0 -2.093888 2.005852 0.741656 6 7 0 1.552139 -1.086228 0.246665 7 7 0 -1.822048 2.737741 -0.374454 8 7 0 -3.647224 3.560729 0.687937 9 7 0 8.631054 0.996781 -1.681572 10 6 0 -1.513122 -0.230164 -0.148066 11 6 0 -0.883780 -1.608457 0.252383 12 6 0 -1.344790 0.791172 1.011876 13 6 0 -3.002321 -0.426041 -0.478205 14 6 0 -0.802563 -2.554617 -0.956237 15 6 0 0.477040 -1.439882 0.879113 16 6 0 -3.950584 -0.773465 0.486205 17 6 0 -3.475570 -0.263007 -1.784828 18 6 0 2.650406 -0.987592 1.082685 19 6 0 -5.298683 -0.951645 0.214364 20 6 0 -4.820520 -0.432755 -2.110811 21 6 0 -3.192084 2.505234 1.346523 22 6 0 2.390509 -1.278497 2.401072 23 6 0 -5.711949 -0.773839 -1.101224 24 6 0 3.943079 -0.577632 0.508042 25 6 0 -2.781323 3.656173 -0.355304 26 6 0 5.136628 -0.633796 1.248527 27 6 0 3.992032 -0.111560 -0.817614 28 6 0 6.341471 -0.229425 0.690869 29 6 0 5.193315 0.293878 -1.384190 30 6 0 6.379597 0.240178 -0.633535 31 6 0 7.621582 0.657536 -1.212641 32 1 0 -1.548854 -2.039085 1.007442 33 1 0 -0.285963 1.042076 1.096287 34 1 0 -1.698039 0.385161 1.958119 35 1 0 -0.129968 -2.137554 -1.706184 36 1 0 -1.790835 -2.691612 -1.402267 37 1 0 -0.422045 -3.530778 -0.644202 38 1 0 -0.983310 1.201836 -1.348076 39 1 0 -2.756958 -0.002108 -2.552056 40 1 0 -5.996921 -1.216289 0.998199 41 1 0 -5.182002 -0.304755 -3.124329 42 1 0 -3.608867 2.072031 2.244788 43 1 0 3.068837 -1.262409 3.241281 44 1 0 -2.849768 4.419785 -1.117339 45 1 0 5.130183 -1.007860 2.267034 46 1 0 3.072237 -0.071894 -1.389473 47 1 0 7.257750 -0.278340 1.269253 48 1 0 5.221978 0.654828 -2.406722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421399 0.000000 3 F 8.749103 4.698279 0.000000 4 O 4.606826 4.274762 6.320738 0.000000 5 N 5.015645 3.451166 6.120147 2.971838 0.000000 6 N 2.577961 5.329390 8.723471 3.106268 4.806193 7 N 5.922099 4.603691 6.444330 2.839685 1.362079 8 N 7.103929 4.637924 5.994708 4.788317 2.198495 9 N 9.389389 12.811513 15.767329 9.476270 11.041496 10 C 3.844650 2.894118 5.685208 1.412445 2.475613 11 C 2.857814 3.143180 6.382997 2.402250 3.842783 12 C 3.610620 2.910399 6.398015 2.412846 1.452451 13 C 5.006539 2.380217 4.147359 2.430187 2.868346 14 C 3.975542 4.197496 6.432926 2.816421 5.034703 15 C 1.768987 4.156086 7.844770 3.020646 4.301354 16 C 5.219733 1.364266 3.599055 3.744793 3.352191 17 C 6.248294 3.629416 3.623895 2.764045 3.666045 18 C 2.557320 6.239806 9.977299 4.362046 5.620083 19 C 6.527353 2.346246 2.352389 4.881409 4.392668 20 C 7.393829 4.123983 2.362644 4.155414 4.638739 21 C 5.882895 3.496617 5.830800 4.204878 1.349549 22 C 1.728241 5.982531 10.147621 5.104443 5.800898 23 C 7.489450 3.605256 1.345366 5.012883 4.920697 24 C 4.002565 7.609306 11.127251 5.139481 6.570687 25 C 7.053742 5.130926 6.334629 4.048715 2.097486 26 C 4.736394 8.708697 12.438878 6.516266 7.713950 27 C 4.993197 8.020295 11.052494 4.833412 6.629719 28 C 6.112719 9.977193 13.536282 7.428607 8.726644 29 C 6.314759 9.380484 12.269758 6.001019 7.781607 30 C 6.799596 10.287364 13.467280 7.214730 8.764058 31 C 8.228173 11.676120 14.723885 8.438483 10.001379 32 H 2.805195 2.407453 6.070379 3.312694 4.090136 33 H 3.289234 3.882568 7.443582 2.556178 2.079235 34 H 3.261603 2.287996 6.423657 3.357295 2.064732 35 H 4.423986 5.026396 6.994449 2.512619 5.197760 36 H 4.841483 4.032749 5.509089 3.098495 5.172466 37 H 3.909697 4.726386 7.122510 3.846122 5.947263 38 H 5.196228 4.580498 6.400249 0.977064 2.499360 39 H 6.455111 4.503113 4.510312 2.343954 3.914089 40 H 6.931135 2.582371 2.615184 5.851638 5.067708 41 H 8.351602 5.207297 2.598268 4.781598 5.460878 42 H 5.755919 3.054331 5.824147 4.856846 2.135170 43 H 2.463752 6.786115 11.102609 6.139073 6.601772 44 H 8.006232 6.137666 6.793513 4.651892 3.139155 45 H 4.470200 8.694405 12.684724 7.025699 7.974738 46 H 4.914013 7.393303 10.123759 3.893228 5.962180 47 H 6.816590 10.840634 14.533615 8.472352 9.641008 48 H 7.135615 9.850651 12.381116 6.147463 8.078332 6 7 8 9 10 6 N 0.000000 7 N 5.137477 0.000000 8 N 6.987296 2.266550 0.000000 9 N 7.626798 10.677398 12.764972 0.000000 10 C 3.206943 2.992515 4.429916 10.332538 0.000000 11 C 2.491277 4.490291 5.877654 10.052836 1.567202 12 C 3.535870 2.436969 3.616156 10.335105 1.554647 13 C 4.658797 3.378361 4.203584 11.781677 1.537880 14 C 3.024527 5.420966 6.942108 10.106022 2.561468 15 C 1.296495 4.930494 6.484768 8.887203 2.545439 16 C 5.516808 4.195232 4.349479 12.889168 2.576567 17 C 5.484753 3.705101 4.556861 12.172431 2.555635 18 C 1.383780 6.000350 7.778379 6.880916 4.407199 19 C 6.852220 5.103456 4.828365 14.192551 3.870706 20 C 6.826091 4.696575 5.015729 13.534130 3.851272 21 C 6.051111 2.211972 1.324748 12.297617 3.540496 22 C 2.319763 6.448205 7.925096 7.796748 4.778644 23 C 7.394686 5.290626 5.123736 14.463528 4.339844 24 C 2.458369 6.708739 8.647028 5.408354 5.506482 25 C 6.452258 1.328192 1.359134 11.792951 4.093275 26 C 3.749264 7.900918 9.750095 4.843065 6.806803 27 C 2.834738 6.489872 8.608752 4.847202 5.546988 28 C 4.885604 8.751116 10.683599 3.517705 7.899268 29 C 4.221675 7.497156 9.649930 3.521442 6.839512 30 C 5.083154 8.577408 10.644693 2.596129 7.921611 31 C 6.481390 9.706285 11.790959 1.163622 9.239272 32 H 3.332098 4.980194 5.988585 10.958002 2.146781 33 H 2.937713 2.719911 4.220004 9.339794 2.161695 34 H 3.956984 3.315254 3.936612 10.968664 2.202006 35 H 2.783593 5.329647 7.111493 9.304846 2.824710 36 H 4.058536 5.525870 6.848861 11.058844 2.776485 37 H 3.266018 6.428616 7.903534 10.175143 3.511503 38 H 3.769210 2.002604 4.099532 9.622331 1.941996 39 H 5.251330 3.622537 4.897339 11.464830 2.716303 40 H 7.587491 5.911691 5.332657 15.035175 4.731893 41 H 7.571193 5.301687 5.641887 13.949052 4.724870 42 H 6.372055 3.239803 2.154409 12.899152 3.926576 43 H 3.361419 7.279801 8.653768 7.763806 5.792025 44 H 7.180075 2.106504 2.152426 11.993522 4.934384 45 H 4.109797 8.327094 10.020400 5.645013 7.111330 46 H 2.452859 5.733964 7.915980 5.668142 4.753068 47 H 5.852552 9.707794 11.575614 3.495607 8.884780 48 H 4.851747 7.621479 9.832798 3.502081 7.158653 11 12 13 14 15 11 C 0.000000 12 C 2.558824 0.000000 13 C 2.533788 2.539559 0.000000 14 C 1.537067 3.919411 3.098110 0.000000 15 C 1.507661 2.883451 3.869902 2.499705 0.000000 16 C 3.187032 3.084572 1.396422 3.893992 4.494702 17 C 3.560595 3.670568 1.399217 3.617044 4.909658 18 C 3.683116 4.373854 5.891098 4.305318 2.229243 19 C 4.463655 4.393940 2.455441 4.914765 5.834316 20 C 4.739714 4.830102 2.443624 4.688211 6.165882 21 C 4.842300 2.542144 3.458036 6.051000 5.407854 22 C 3.930230 4.490640 6.172482 4.805800 2.450258 23 C 5.083311 5.097699 2.802000 5.224391 6.532146 24 C 4.942321 5.485347 7.016712 5.345438 3.590904 25 C 5.629057 3.484400 4.090038 6.546031 6.173370 26 C 6.179610 6.640430 8.322696 6.620010 4.743206 27 C 5.211443 5.713460 7.009641 5.382925 4.122922 28 C 7.368735 7.760365 9.418696 7.691339 5.991009 29 C 6.574826 6.981063 8.276928 6.651889 5.511053 30 C 7.547116 7.916889 9.406826 7.713524 6.320671 31 C 8.923127 9.239164 10.704244 9.019417 7.734279 32 H 1.094476 2.837607 2.630898 2.163044 2.116544 33 H 2.845152 1.091417 3.465976 4.173240 2.605658 34 H 2.747193 1.088579 2.880082 4.235285 3.037434 35 H 2.164292 4.176252 3.561969 1.090297 2.745717 36 H 2.175738 4.261083 2.730275 1.092883 3.451779 37 H 2.170802 4.719460 4.040393 1.093183 2.738739 38 H 3.235603 2.422538 2.735519 3.781157 3.751222 39 H 3.735509 3.914731 2.130910 3.589094 4.929387 40 H 5.182108 5.066795 3.431018 5.708966 6.478915 41 H 5.619300 5.747474 3.430407 5.379776 7.024303 42 H 4.994174 2.878666 3.744723 6.287112 5.558169 43 H 4.967539 5.354208 7.168895 5.854630 3.511232 44 H 6.486983 4.468261 4.890173 7.270439 7.027743 45 H 6.370816 6.836461 8.603050 6.926717 4.874906 46 H 4.550471 5.101126 6.152730 4.622303 3.708493 47 H 8.311904 8.672588 10.408866 8.666193 6.890531 48 H 7.033746 7.404583 8.516252 6.978506 6.139948 16 17 18 19 20 16 C 0.000000 17 C 2.375668 0.000000 18 C 6.631343 6.802590 0.000000 19 C 1.386728 2.791904 7.996454 0.000000 20 C 2.759958 1.394264 8.143770 2.429882 0.000000 21 C 3.473520 4.189138 6.812058 4.203517 4.820450 22 C 6.643134 7.277627 1.374888 8.000762 8.548176 23 C 2.371147 2.393670 8.645468 1.390387 1.389335 24 C 7.896122 7.771267 1.472850 9.253988 9.147680 25 C 4.658005 4.229124 7.289447 5.281440 4.894841 26 C 9.120201 9.138309 2.516740 10.491246 10.510489 27 C 8.076089 7.531502 2.485665 9.385526 8.912721 28 C 10.308456 10.124450 3.788443 11.672268 11.510031 29 C 9.394067 8.695988 3.767496 10.685912 10.066423 30 C 10.440017 9.934938 4.284822 11.769520 11.317147 31 C 11.783415 11.149959 5.717304 13.098055 12.522035 32 H 2.764378 3.829289 4.329559 3.984057 4.796624 33 H 4.134953 4.491954 3.569594 5.466266 5.746548 34 H 2.929659 4.193970 4.643254 4.218100 5.193753 35 H 4.611336 3.835775 4.102521 5.640080 5.007130 36 H 3.451105 2.980404 5.366869 4.236269 3.844927 37 H 4.618569 4.615557 4.346250 5.583069 5.576314 38 H 4.008880 2.923675 4.889385 5.069629 4.240028 39 H 3.354216 1.083103 6.589544 3.874928 2.153705 40 H 2.155394 3.874428 8.650762 1.082575 3.415229 41 H 3.843441 2.169774 8.916942 3.402787 1.083638 42 H 3.362475 4.659182 7.063305 4.015061 5.168492 43 H 7.556572 8.312030 2.215885 8.903606 9.569492 44 H 5.545539 4.771343 8.020707 6.051684 5.330854 45 H 9.256707 9.541036 2.748161 10.629104 10.886357 46 H 7.302766 6.562516 2.669833 8.568463 7.933862 47 H 11.246558 11.159382 4.665348 12.618643 12.543257 48 H 9.723423 8.767926 4.635352 10.960619 10.105552 21 22 23 24 25 21 C 0.000000 22 C 6.825982 0.000000 23 C 4.805570 8.841413 0.000000 24 C 7.817779 2.546615 9.790189 0.000000 25 C 2.095137 7.661359 5.363765 7.993000 0.000000 26 C 8.901156 3.047158 11.101017 1.405714 9.147134 27 C 7.946234 3.779756 9.730688 1.406052 7.764527 28 C 9.939664 4.431190 12.198070 2.430423 9.970844 29 C 9.091854 4.965510 10.961062 2.429642 8.715417 30 C 10.033354 5.237179 12.143001 2.812229 9.781048 31 C 11.264932 6.646147 13.410604 4.244735 10.860354 32 H 4.844173 4.247267 4.835150 5.704961 5.984314 33 H 3.263279 3.775053 6.129268 4.566649 3.894540 34 H 2.664757 4.436236 5.178256 5.903550 4.150295 35 H 6.344372 4.894929 5.777907 4.891407 6.513204 36 H 6.043720 5.826312 4.375341 6.402809 6.509345 37 H 6.933220 4.717725 5.982697 5.394724 7.569803 38 H 3.719999 5.620571 5.130717 5.557067 3.200346 39 H 4.655643 7.256655 3.381192 7.388228 4.267239 40 H 4.673132 8.504169 2.164381 9.972549 5.992739 41 H 5.643078 9.424498 2.143325 9.825258 5.396268 42 H 1.080858 6.873352 4.870085 8.189560 3.155125 43 H 7.548800 1.079972 9.808071 2.950223 8.447026 44 H 3.138997 8.503536 5.930099 8.588295 1.080965 45 H 9.080160 2.756270 11.355693 2.165263 9.551010 46 H 7.305408 4.035948 8.816901 2.148185 7.016563 47 H 10.814495 5.096211 13.193854 3.414098 10.904246 48 H 9.397196 5.905070 11.103882 3.413267 8.790291 26 27 28 29 30 26 C 0.000000 27 C 2.419044 0.000000 28 C 1.387856 2.794509 0.000000 29 C 2.791952 1.388693 2.428575 0.000000 30 C 2.418876 2.420346 1.405713 1.404860 0.000000 31 C 3.728255 3.731111 2.459418 2.461332 1.432507 32 H 6.835834 6.143907 8.101377 7.524591 8.411194 33 H 5.677695 4.826504 6.760471 6.060945 6.932894 34 H 6.946544 6.350459 8.161946 7.659643 8.484451 35 H 6.223234 4.678150 7.160051 5.861133 7.012747 36 H 7.697471 6.359248 8.750885 7.595514 8.714489 37 H 6.547807 5.586161 7.643723 6.834314 7.777054 38 H 6.896778 5.173048 7.736810 6.243108 7.459743 39 H 8.783630 6.969155 9.661761 8.041042 9.338954 40 H 11.151586 10.212579 12.381609 11.540267 12.568295 41 H 11.211792 9.461562 12.138857 10.537251 11.839409 42 H 9.208568 8.480569 10.330566 9.685542 10.555087 43 H 2.939725 4.318724 4.275721 5.322633 5.313483 44 H 9.742614 8.211769 10.457707 9.043534 10.143193 45 H 1.085044 3.407902 2.134824 3.876847 3.395870 46 H 3.396541 1.083798 3.878212 2.152391 3.406973 47 H 2.150799 3.879143 1.084661 3.410291 2.158846 48 H 3.876685 2.150670 3.410314 1.084748 2.157825 31 32 33 34 35 31 C 0.000000 32 H 9.813125 0.000000 33 H 8.246714 3.331117 0.000000 34 H 9.848007 2.608258 1.779958 0.000000 35 H 8.254855 3.063772 4.241253 4.716996 0.000000 36 H 9.992314 2.508195 4.737915 4.557119 1.777028 37 H 9.086530 2.494549 4.894774 4.871839 1.776003 38 H 8.623153 4.046217 2.546905 3.479759 3.465250 39 H 10.485382 4.275373 4.528414 4.648974 3.489513 40 H 13.923457 4.523536 6.142057 4.686840 6.525607 41 H 12.981230 5.768813 6.602935 6.200424 5.558178 42 H 11.835438 4.761928 3.663544 2.564951 6.740440 43 H 6.652150 5.188095 4.600689 5.204239 5.956143 44 H 11.127119 6.922722 4.783529 5.202222 7.123394 45 H 4.592249 6.874557 5.908259 6.975712 6.688188 46 H 4.610843 5.565027 4.324054 5.845580 3.823790 47 H 2.677319 8.984712 7.660354 9.006716 8.178525 48 H 2.680286 8.047226 6.538995 8.186037 6.077127 36 37 38 39 40 36 H 0.000000 37 H 1.775514 0.000000 38 H 3.976678 4.817478 0.000000 39 H 3.080396 4.641469 2.458632 0.000000 40 H 5.062605 6.255684 6.040581 4.957409 0.000000 41 H 4.490278 6.262224 4.801448 2.509967 4.300026 42 H 6.268855 7.063538 4.534254 5.295046 4.250863 43 H 6.871795 5.694624 6.599591 8.312099 9.339246 44 H 7.195449 8.326413 3.727211 4.649749 6.793041 45 H 8.012446 6.757785 7.438184 9.297427 11.201153 46 H 5.523817 4.972858 4.251067 5.944407 9.447764 47 H 9.738470 8.556805 8.772481 10.722550 13.290580 48 H 7.834995 7.244362 6.318667 8.007253 11.872584 41 42 43 44 45 41 H 0.000000 42 H 6.078757 0.000000 43 H 10.464915 7.530154 0.000000 44 H 5.638138 4.170381 9.290576 0.000000 45 H 11.657715 9.265917 2.294145 10.227069 0.000000 46 H 8.437797 7.901989 4.781341 7.437700 4.298979 47 H 13.192866 11.160613 4.733316 11.398690 2.460550 48 H 10.472754 10.081113 6.341274 8.999472 4.961548 46 47 48 46 H 0.000000 47 H 4.962858 0.000000 48 H 2.486827 4.304412 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821135 0.0625688 0.0598405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5207190619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4619176523 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.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. SCF Done: E(RB3LYP) = -1795.48334084 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000090 0.000000386 0.000000072 2 9 -0.000000158 0.000000575 0.000000002 3 9 0.000000239 0.000000480 -0.000000168 4 8 0.000000213 -0.000000365 -0.000000161 5 7 0.000000329 0.000000032 -0.000000144 6 7 0.000000029 -0.000000048 -0.000000066 7 7 0.000000460 0.000000314 -0.000000911 8 7 0.000000670 0.000000288 -0.000000902 9 7 0.000000402 -0.000001019 0.000000155 10 6 0.000000050 0.000000120 -0.000000049 11 6 -0.000000057 0.000000133 0.000000129 12 6 0.000000100 0.000000090 -0.000000224 13 6 0.000000268 0.000000225 0.000000272 14 6 -0.000000193 -0.000000098 0.000000450 15 6 -0.000000585 -0.000000045 0.000000612 16 6 -0.000000479 0.000000366 0.000000026 17 6 -0.000000170 0.000000081 -0.000000528 18 6 0.000000126 -0.000000080 0.000000710 19 6 -0.000000113 0.000000567 -0.000000335 20 6 -0.000000142 0.000000075 -0.000000115 21 6 -0.000000281 0.000000953 -0.000000682 22 6 -0.000000277 0.000000122 0.000000248 23 6 -0.000000089 0.000000302 0.000000025 24 6 -0.000000026 -0.000000337 0.000000385 25 6 -0.000000105 0.000000301 -0.000000350 26 6 -0.000000142 -0.000000286 0.000000304 27 6 0.000000036 -0.000000534 0.000000265 28 6 -0.000000126 -0.000000529 0.000000417 29 6 0.000000114 -0.000000683 0.000000095 30 6 0.000000247 -0.000000707 0.000000324 31 6 -0.000000147 -0.000000930 0.000000345 32 1 -0.000000261 0.000000304 0.000000227 33 1 0.000000154 0.000000238 -0.000000185 34 1 -0.000000084 0.000000431 -0.000000129 35 1 -0.000000055 -0.000000195 0.000000237 36 1 -0.000000248 -0.000000072 0.000000282 37 1 -0.000000273 -0.000000090 0.000000514 38 1 0.000000130 0.000000074 -0.000000202 39 1 0.000000264 -0.000000103 -0.000000228 40 1 -0.000000056 0.000000739 -0.000000184 41 1 0.000000152 0.000000005 -0.000000211 42 1 0.000000123 0.000000627 -0.000000505 43 1 -0.000000370 0.000000205 0.000000200 44 1 0.000000554 -0.000000002 -0.000000799 45 1 -0.000000188 -0.000000101 0.000000314 46 1 -0.000000034 -0.000000493 0.000000051 47 1 -0.000000095 -0.000000476 0.000000356 48 1 0.000000184 -0.000000838 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001019 RMS 0.000000359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000464 RMS 0.000000086 Search for a local minimum. Step number 35 out of a maximum of 200 All quantities printed in internal units (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 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= 3.64D-12 DEPred=-1.38D-12 R=-2.63D+00 Trust test=-2.63D+00 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00151 0.00259 0.00442 0.00560 0.00654 Eigenvalues --- 0.00860 0.00965 0.01015 0.01430 0.01478 Eigenvalues --- 0.01748 0.01812 0.01931 0.02002 0.02013 Eigenvalues --- 0.02066 0.02082 0.02107 0.02141 0.02148 Eigenvalues --- 0.02156 0.02162 0.02178 0.02197 0.02200 Eigenvalues --- 0.02226 0.02237 0.02268 0.02342 0.02454 Eigenvalues --- 0.02648 0.02947 0.03066 0.03877 0.04377 Eigenvalues --- 0.04750 0.05142 0.05290 0.05459 0.05597 Eigenvalues --- 0.05683 0.05976 0.06106 0.07101 0.07137 Eigenvalues --- 0.07570 0.08048 0.08569 0.09389 0.10572 Eigenvalues --- 0.12515 0.14773 0.15357 0.15549 0.15946 Eigenvalues --- 0.15950 0.16002 0.16008 0.16026 0.16028 Eigenvalues --- 0.16053 0.16130 0.16238 0.16919 0.17687 Eigenvalues --- 0.18321 0.19516 0.20177 0.21967 0.22084 Eigenvalues --- 0.22624 0.22965 0.23012 0.23637 0.23771 Eigenvalues --- 0.24069 0.24244 0.24415 0.24749 0.24970 Eigenvalues --- 0.25137 0.25340 0.25821 0.25955 0.26354 Eigenvalues --- 0.26701 0.27784 0.28896 0.29613 0.30195 Eigenvalues --- 0.31724 0.32396 0.33972 0.34397 0.34476 Eigenvalues --- 0.34712 0.34782 0.34844 0.35185 0.35390 Eigenvalues --- 0.35433 0.35519 0.35535 0.35601 0.35630 Eigenvalues --- 0.35791 0.35834 0.36195 0.36340 0.36684 Eigenvalues --- 0.38865 0.39924 0.41797 0.42511 0.42750 Eigenvalues --- 0.43885 0.44670 0.44973 0.45802 0.46105 Eigenvalues --- 0.46503 0.46670 0.47112 0.47194 0.47546 Eigenvalues --- 0.49190 0.49972 0.50168 0.51958 0.52221 Eigenvalues --- 0.53938 0.54826 0.55638 0.57638 0.59780 Eigenvalues --- 0.63478 1.24171 1.91868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.25970005D-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= 1.51093827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34290 -0.00000 0.00000 -0.00000 -0.00000 3.34290 R2 3.26590 -0.00000 0.00000 -0.00000 -0.00000 3.26590 R3 2.57809 0.00000 0.00000 -0.00000 -0.00000 2.57809 R4 2.54237 -0.00000 0.00000 -0.00000 -0.00000 2.54237 R5 2.66913 0.00000 0.00000 0.00000 0.00000 2.66913 R6 1.84638 0.00000 0.00000 0.00000 0.00000 1.84638 R7 2.57396 0.00000 0.00000 -0.00000 -0.00000 2.57396 R8 2.74474 0.00000 0.00000 0.00000 0.00000 2.74474 R9 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R10 2.45002 0.00000 0.00000 0.00000 0.00000 2.45002 R11 2.61497 0.00000 0.00000 0.00000 0.00000 2.61497 R12 2.50992 0.00000 0.00000 -0.00000 -0.00000 2.50992 R13 2.50341 -0.00000 0.00000 0.00000 0.00000 2.50341 R14 2.56839 -0.00000 0.00000 -0.00000 -0.00000 2.56839 R15 2.19893 0.00000 0.00000 0.00000 0.00000 2.19893 R16 2.96158 0.00000 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-0.00000 3.13376 D120 -0.00520 -0.00000 0.00000 0.00000 0.00000 -0.00520 D121 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D122 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D123 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D124 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.408716D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726735 -1.696080 2.611548 2 9 0 -3.550292 -0.946001 1.778962 3 9 0 -7.014193 -0.940454 -1.395180 4 8 0 -0.806510 0.243641 -1.275544 5 7 0 -2.093886 2.005851 0.741655 6 7 0 1.552139 -1.086229 0.246665 7 7 0 -1.822045 2.737740 -0.374454 8 7 0 -3.647221 3.560730 0.687936 9 7 0 8.631052 0.996784 -1.681572 10 6 0 -1.513122 -0.230165 -0.148065 11 6 0 -0.883780 -1.608459 0.252383 12 6 0 -1.344789 0.791171 1.011877 13 6 0 -3.002321 -0.426041 -0.478205 14 6 0 -0.802564 -2.554618 -0.956236 15 6 0 0.477040 -1.439884 0.879113 16 6 0 -3.950585 -0.773466 0.486205 17 6 0 -3.475570 -0.263006 -1.784827 18 6 0 2.650405 -0.987593 1.082685 19 6 0 -5.298683 -0.951645 0.214364 20 6 0 -4.820521 -0.432754 -2.110811 21 6 0 -3.192083 2.505234 1.346522 22 6 0 2.390508 -1.278498 2.401072 23 6 0 -5.711949 -0.773838 -1.101224 24 6 0 3.943078 -0.577631 0.508042 25 6 0 -2.781319 3.656173 -0.355305 26 6 0 5.136627 -0.633795 1.248528 27 6 0 3.992031 -0.111561 -0.817614 28 6 0 6.341470 -0.229423 0.690869 29 6 0 5.193314 0.293878 -1.384190 30 6 0 6.379596 0.240180 -0.633535 31 6 0 7.621580 0.657538 -1.212642 32 1 0 -1.548855 -2.039086 1.007442 33 1 0 -0.285963 1.042074 1.096288 34 1 0 -1.698040 0.385160 1.958119 35 1 0 -0.129969 -2.137555 -1.706184 36 1 0 -1.790836 -2.691613 -1.402266 37 1 0 -0.422046 -3.530779 -0.644202 38 1 0 -0.983309 1.201835 -1.348076 39 1 0 -2.756957 -0.002107 -2.552055 40 1 0 -5.996921 -1.216289 0.998199 41 1 0 -5.182003 -0.304752 -3.124329 42 1 0 -3.608867 2.072032 2.244787 43 1 0 3.068837 -1.262410 3.241281 44 1 0 -2.849763 4.419786 -1.117340 45 1 0 5.130183 -1.007857 2.267035 46 1 0 3.072236 -0.071896 -1.389473 47 1 0 7.257749 -0.278337 1.269254 48 1 0 5.221976 0.654828 -2.406723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421400 0.000000 3 F 8.749103 4.698278 0.000000 4 O 4.606825 4.274763 6.320738 0.000000 5 N 5.015645 3.451167 6.120147 2.971837 0.000000 6 N 2.577961 5.329390 8.723471 3.106267 4.806191 7 N 5.922098 4.603693 6.444331 2.839684 1.362079 8 N 7.103930 4.637926 5.994708 4.788316 2.198495 9 N 9.389389 12.811512 15.767327 9.476268 11.041492 10 C 3.844650 2.894118 5.685208 1.412445 2.475613 11 C 2.857814 3.143179 6.382997 2.402250 3.842783 12 C 3.610620 2.910400 6.398014 2.412846 1.452451 13 C 5.006539 2.380217 4.147359 2.430188 2.868347 14 C 3.975542 4.197495 6.432926 2.816421 5.034703 15 C 1.768987 4.156086 7.844770 3.020646 4.301354 16 C 5.219733 1.364266 3.599055 3.744793 3.352192 17 C 6.248295 3.629416 3.623895 2.764045 3.666044 18 C 2.557319 6.239806 9.977299 4.362045 5.620081 19 C 6.527353 2.346246 2.352389 4.881409 4.392669 20 C 7.393830 4.123983 2.362644 4.155414 4.638738 21 C 5.882896 3.496619 5.830799 4.204877 1.349549 22 C 1.728241 5.982531 10.147621 5.104443 5.800897 23 C 7.489450 3.605256 1.345366 5.012883 4.920697 24 C 4.002565 7.609305 11.127250 5.139480 6.570685 25 C 7.053742 5.130928 6.334630 4.048715 2.097486 26 C 4.736394 8.708697 12.438877 6.516265 7.713947 27 C 4.993197 8.020295 11.052493 4.833410 6.629716 28 C 6.112719 9.977193 13.536281 7.428605 8.726641 29 C 6.314759 9.380483 12.269756 6.001017 7.781604 30 C 6.799596 10.287363 13.467278 7.214728 8.764054 31 C 8.228173 11.676119 14.723884 8.438481 10.001376 32 H 2.805195 2.407452 6.070380 3.312694 4.090137 33 H 3.289233 3.882568 7.443582 2.556179 2.079235 34 H 3.261604 2.287996 6.423656 3.357295 2.064732 35 H 4.423986 5.026395 6.994449 2.512619 5.197760 36 H 4.841483 4.032748 5.509089 3.098496 5.172467 37 H 3.909697 4.726386 7.122511 3.846122 5.947263 38 H 5.196228 4.580499 6.400249 0.977065 2.499360 39 H 6.455111 4.503113 4.510312 2.343954 3.914089 40 H 6.931136 2.582371 2.615184 5.851638 5.067709 41 H 8.351602 5.207297 2.598268 4.781598 5.460878 42 H 5.755921 3.054333 5.824146 4.856845 2.135170 43 H 2.463752 6.786115 11.102609 6.139072 6.601771 44 H 8.006232 6.137668 6.793515 4.651892 3.139154 45 H 4.470200 8.694405 12.684724 7.025697 7.974735 46 H 4.914013 7.393302 10.123758 3.893226 5.962178 47 H 6.816590 10.840633 14.533614 8.472351 9.641004 48 H 7.135615 9.850650 12.381114 6.147462 8.078329 6 7 8 9 10 6 N 0.000000 7 N 5.137475 0.000000 8 N 6.987295 2.266551 0.000000 9 N 7.626798 10.677393 12.764966 0.000000 10 C 3.206942 2.992515 4.429917 10.332536 0.000000 11 C 2.491277 4.490291 5.877654 10.052836 1.567202 12 C 3.535869 2.436969 3.616156 10.335103 1.554647 13 C 4.658797 3.378362 4.203584 11.781676 1.537880 14 C 3.024527 5.420966 6.942108 10.106022 2.561468 15 C 1.296495 4.930493 6.484767 8.887203 2.545439 16 C 5.516808 4.195234 4.349480 12.889167 2.576568 17 C 5.484753 3.705102 4.556861 12.172429 2.555636 18 C 1.383780 6.000348 7.778378 6.880916 4.407199 19 C 6.852220 5.103458 4.828366 14.192550 3.870706 20 C 6.826091 4.696576 5.015728 13.534128 3.851273 21 C 6.051110 2.211972 1.324748 12.297613 3.540496 22 C 2.319763 6.448203 7.925095 7.796748 4.778643 23 C 7.394685 5.290627 5.123736 14.463527 4.339844 24 C 2.458369 6.708736 8.647025 5.408354 5.506480 25 C 6.452256 1.328192 1.359134 11.792945 4.093275 26 C 3.749264 7.900914 9.750092 4.843065 6.806802 27 C 2.834738 6.489868 8.608749 4.847202 5.546987 28 C 4.885604 8.751111 10.683595 3.517705 7.899267 29 C 4.221675 7.497152 9.649926 3.521443 6.839510 30 C 5.083154 8.577403 10.644689 2.596129 7.921610 31 C 6.481390 9.706279 11.790954 1.163622 9.239270 32 H 3.332098 4.980195 5.988586 10.958002 2.146781 33 H 2.937712 2.719911 4.220004 9.339792 2.161695 34 H 3.956984 3.315254 3.936612 10.968663 2.202006 35 H 2.783594 5.329646 7.111492 9.304847 2.824709 36 H 4.058536 5.525871 6.848861 11.058845 2.776486 37 H 3.266018 6.428616 7.903534 10.175143 3.511503 38 H 3.769208 2.002604 4.099531 9.622328 1.941997 39 H 5.251330 3.622537 4.897338 11.464828 2.716304 40 H 7.587491 5.911693 5.332659 15.035174 4.731893 41 H 7.571193 5.301688 5.641885 13.949051 4.724870 42 H 6.372055 3.239803 2.154409 12.899150 3.926576 43 H 3.361419 7.279799 8.653767 7.763806 5.792024 44 H 7.180073 2.106504 2.152426 11.993515 4.934384 45 H 4.109797 8.327090 10.020397 5.645013 7.111329 46 H 2.452858 5.733961 7.915977 5.668142 4.753067 47 H 5.852552 9.707788 11.575609 3.495607 8.884778 48 H 4.851747 7.621475 9.832794 3.502081 7.158652 11 12 13 14 15 11 C 0.000000 12 C 2.558824 0.000000 13 C 2.533788 2.539559 0.000000 14 C 1.537067 3.919411 3.098110 0.000000 15 C 1.507661 2.883451 3.869902 2.499705 0.000000 16 C 3.187032 3.084573 1.396422 3.893992 4.494702 17 C 3.560596 3.670568 1.399217 3.617045 4.909658 18 C 3.683116 4.373853 5.891098 4.305318 2.229243 19 C 4.463655 4.393940 2.455441 4.914765 5.834316 20 C 4.739714 4.830101 2.443624 4.688212 6.165882 21 C 4.842300 2.542144 3.458036 6.051000 5.407854 22 C 3.930230 4.490639 6.172481 4.805800 2.450258 23 C 5.083312 5.097699 2.802000 5.224392 6.532147 24 C 4.942320 5.485345 7.016711 5.345438 3.590904 25 C 5.629057 3.484400 4.090039 6.546031 6.173369 26 C 6.179610 6.640428 8.322695 6.620011 4.743206 27 C 5.211442 5.713458 7.009640 5.382925 4.122922 28 C 7.368735 7.760363 9.418695 7.691340 5.991009 29 C 6.574825 6.981062 8.276927 6.651889 5.511053 30 C 7.547116 7.916887 9.406824 7.713524 6.320671 31 C 8.923127 9.239162 10.704243 9.019418 7.734279 32 H 1.094476 2.837607 2.630898 2.163044 2.116544 33 H 2.845151 1.091417 3.465976 4.173240 2.605658 34 H 2.747193 1.088579 2.880082 4.235285 3.037435 35 H 2.164292 4.176252 3.561969 1.090297 2.745718 36 H 2.175738 4.261083 2.730275 1.092883 3.451779 37 H 2.170802 4.719460 4.040393 1.093183 2.738739 38 H 3.235603 2.422538 2.735519 3.781157 3.751222 39 H 3.735509 3.914731 2.130910 3.589095 4.929387 40 H 5.182108 5.066795 3.431018 5.708965 6.478915 41 H 5.619301 5.747474 3.430408 5.379778 7.024303 42 H 4.994174 2.878666 3.744723 6.287112 5.558169 43 H 4.967539 5.354207 7.168894 5.854631 3.511231 44 H 6.486983 4.468261 4.890174 7.270439 7.027742 45 H 6.370816 6.836460 8.603050 6.926718 4.874906 46 H 4.550471 5.101125 6.152729 4.622303 3.708493 47 H 8.311904 8.672586 10.408865 8.666193 6.890531 48 H 7.033745 7.404581 8.516251 6.978506 6.139948 16 17 18 19 20 16 C 0.000000 17 C 2.375668 0.000000 18 C 6.631343 6.802590 0.000000 19 C 1.386728 2.791904 7.996454 0.000000 20 C 2.759958 1.394264 8.143770 2.429882 0.000000 21 C 3.473520 4.189137 6.812057 4.203517 4.820449 22 C 6.643134 7.277627 1.374888 8.000762 8.548176 23 C 2.371147 2.393670 8.645468 1.390387 1.389335 24 C 7.896122 7.771267 1.472850 9.253988 9.147680 25 C 4.658007 4.229124 7.289445 5.281442 4.894841 26 C 9.120201 9.138308 2.516740 10.491245 10.510489 27 C 8.076088 7.531501 2.485665 9.385525 8.912720 28 C 10.308455 10.124449 3.788443 11.672267 11.510030 29 C 9.394066 8.695986 3.767496 10.685911 10.066422 30 C 10.440016 9.934937 4.284822 11.769519 11.317146 31 C 11.783414 11.149957 5.717304 13.098054 12.522033 32 H 2.764378 3.829290 4.329559 3.984058 4.796624 33 H 4.134954 4.491955 3.569592 5.466267 5.746548 34 H 2.929659 4.193970 4.643254 4.218099 5.193752 35 H 4.611335 3.835774 4.102522 5.640079 5.007130 36 H 3.451105 2.980405 5.366870 4.236269 3.844928 37 H 4.618570 4.615558 4.346250 5.583070 5.576315 38 H 4.008881 2.923675 4.889384 5.069630 4.240028 39 H 3.354217 1.083103 6.589544 3.874928 2.153705 40 H 2.155393 3.874428 8.650762 1.082575 3.415229 41 H 3.843441 2.169774 8.916942 3.402786 1.083638 42 H 3.362475 4.659180 7.063304 4.015061 5.168490 43 H 7.556572 8.312030 2.215885 8.903606 9.569492 44 H 5.545541 4.771343 8.020704 6.051686 5.330854 45 H 9.256707 9.541036 2.748161 10.629104 10.886357 46 H 7.302765 6.562514 2.669833 8.568462 7.933861 47 H 11.246558 11.159381 4.665348 12.618642 12.543256 48 H 9.723422 8.767924 4.635352 10.960617 10.105550 21 22 23 24 25 21 C 0.000000 22 C 6.825982 0.000000 23 C 4.805570 8.841413 0.000000 24 C 7.817777 2.546615 9.790189 0.000000 25 C 2.095137 7.661357 5.363766 7.992996 0.000000 26 C 8.901153 3.047158 11.101016 1.405714 9.147130 27 C 7.946231 3.779756 9.730687 1.406053 7.764523 28 C 9.939661 4.431190 12.198069 2.430423 9.970838 29 C 9.091851 4.965511 10.961061 2.429642 8.715412 30 C 10.033351 5.237179 12.143000 2.812229 9.781042 31 C 11.264928 6.646148 13.410603 4.244735 10.860348 32 H 4.844174 4.247267 4.835151 5.704961 5.984315 33 H 3.263279 3.775051 6.129268 4.566647 3.894540 34 H 2.664757 4.436236 5.178255 5.903550 4.150295 35 H 6.344371 4.894930 5.777907 4.891408 6.513204 36 H 6.043720 5.826313 4.375342 6.402810 6.509345 37 H 6.933221 4.717725 5.982698 5.394725 7.569803 38 H 3.719998 5.620570 5.130717 5.557065 3.200346 39 H 4.655642 7.256655 3.381192 7.388227 4.267238 40 H 4.673133 8.504169 2.164381 9.972548 5.992741 41 H 5.643076 9.424498 2.143325 9.825258 5.396268 42 H 1.080858 6.873353 4.870084 8.189559 3.155125 43 H 7.548800 1.079972 9.808071 2.950223 8.447024 44 H 3.138997 8.503534 5.930101 8.588290 1.080965 45 H 9.080158 2.756271 11.355693 2.165263 9.551005 46 H 7.305406 4.035948 8.816900 2.148185 7.016560 47 H 10.814492 5.096211 13.193853 3.414098 10.904240 48 H 9.397193 5.905070 11.103880 3.413267 8.790286 26 27 28 29 30 26 C 0.000000 27 C 2.419044 0.000000 28 C 1.387856 2.794509 0.000000 29 C 2.791952 1.388693 2.428576 0.000000 30 C 2.418877 2.420346 1.405713 1.404860 0.000000 31 C 3.728255 3.731111 2.459418 2.461332 1.432507 32 H 6.835835 6.143907 8.101377 7.524590 8.411194 33 H 5.677693 4.826502 6.760468 6.060944 6.932892 34 H 6.946543 6.350459 8.161945 7.659642 8.484450 35 H 6.223235 4.678150 7.160053 5.861133 7.012748 36 H 7.697472 6.359248 8.750886 7.595514 8.714489 37 H 6.547808 5.586161 7.643724 6.834314 7.777055 38 H 6.896775 5.173046 7.736807 6.243105 7.459740 39 H 8.783629 6.969154 9.661760 8.041040 9.338952 40 H 11.151585 10.212578 12.381609 11.540265 12.568294 41 H 11.211792 9.461561 12.138856 10.537250 11.839408 42 H 9.208567 8.480567 10.330564 9.685540 10.555085 43 H 2.939725 4.318724 4.275721 5.322633 5.313484 44 H 9.742609 8.211764 10.457701 9.043528 10.143186 45 H 1.085044 3.407902 2.134824 3.876847 3.395870 46 H 3.396541 1.083798 3.878212 2.152391 3.406973 47 H 2.150799 3.879143 1.084661 3.410292 2.158846 48 H 3.876685 2.150670 3.410314 1.084748 2.157825 31 32 33 34 35 31 C 0.000000 32 H 9.813125 0.000000 33 H 8.246712 3.331116 0.000000 34 H 9.848006 2.608258 1.779958 0.000000 35 H 8.254856 3.063772 4.241253 4.716996 0.000000 36 H 9.992315 2.508195 4.737915 4.557119 1.777028 37 H 9.086531 2.494550 4.894774 4.871839 1.776004 38 H 8.623150 4.046217 2.546906 3.479759 3.465250 39 H 10.485381 4.275373 4.528414 4.648973 3.489513 40 H 13.923456 4.523535 6.142057 4.686839 6.525607 41 H 12.981228 5.768814 6.602935 6.200424 5.558178 42 H 11.835436 4.761928 3.663544 2.564951 6.740439 43 H 6.652151 5.188096 4.600688 5.204239 5.956144 44 H 11.127112 6.922722 4.783529 5.202222 7.123393 45 H 4.592249 6.874558 5.908257 6.975711 6.688189 46 H 4.610843 5.565026 4.324053 5.845580 3.823790 47 H 2.677319 8.984712 7.660352 9.006715 8.178527 48 H 2.680286 8.047226 6.538993 8.186036 6.077127 36 37 38 39 40 36 H 0.000000 37 H 1.775514 0.000000 38 H 3.976679 4.817478 0.000000 39 H 3.080398 4.641470 2.458632 0.000000 40 H 5.062604 6.255684 6.040582 4.957409 0.000000 41 H 4.490280 6.262226 4.801449 2.509967 4.300026 42 H 6.268855 7.063539 4.534254 5.295044 4.250862 43 H 6.871795 5.694624 6.599590 8.312099 9.339245 44 H 7.195450 8.326413 3.727210 4.649748 6.793043 45 H 8.012447 6.757786 7.438182 9.297426 11.201152 46 H 5.523817 4.972857 4.251065 5.944406 9.447763 47 H 9.738471 8.556807 8.772478 10.722549 13.290579 48 H 7.834995 7.244361 6.318664 8.007251 11.872583 41 42 43 44 45 41 H 0.000000 42 H 6.078755 0.000000 43 H 10.464915 7.530155 0.000000 44 H 5.638139 4.170381 9.290573 0.000000 45 H 11.657715 9.265916 2.294145 10.227063 0.000000 46 H 8.437796 7.901988 4.781341 7.437696 4.298979 47 H 13.192865 11.160611 4.733316 11.398683 2.460550 48 H 10.472752 10.081111 6.341275 8.999466 4.961548 46 47 48 46 H 0.000000 47 H 4.962859 0.000000 48 H 2.486827 4.304413 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821134 0.0625688 0.0598405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5207785434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3097.4619771349 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.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. SCF Done: E(RB3LYP) = -1795.48334084 A.U. after 3 cycles NFock= 3 Conv=0.30D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000338 0.000000296 0.000000339 2 9 -0.000000165 0.000000588 0.000000000 3 9 -0.000000037 0.000000426 -0.000000209 4 8 0.000000124 -0.000000143 -0.000000078 5 7 0.000000123 0.000000267 -0.000000295 6 7 -0.000000044 -0.000000166 0.000000232 7 7 0.000000320 0.000000163 -0.000000636 8 7 0.000000386 0.000000326 -0.000000667 9 7 0.000000108 -0.000001124 0.000000285 10 6 -0.000000066 0.000000167 -0.000000105 11 6 -0.000000149 0.000000107 0.000000155 12 6 0.000000079 0.000000233 -0.000000237 13 6 0.000000004 0.000000227 -0.000000107 14 6 -0.000000170 -0.000000052 0.000000329 15 6 -0.000000106 0.000000141 0.000000228 16 6 -0.000000006 0.000000474 -0.000000094 17 6 0.000000024 0.000000044 -0.000000205 18 6 -0.000000241 -0.000000008 0.000000107 19 6 -0.000000136 0.000000514 -0.000000106 20 6 0.000000160 0.000000130 -0.000000164 21 6 0.000000103 0.000000588 -0.000000587 22 6 -0.000000210 0.000000120 0.000000323 23 6 -0.000000020 0.000000367 -0.000000234 24 6 -0.000000069 -0.000000290 0.000000214 25 6 0.000000282 0.000000228 -0.000000698 26 6 -0.000000150 -0.000000288 0.000000344 27 6 0.000000047 -0.000000504 0.000000195 28 6 -0.000000035 -0.000000506 0.000000337 29 6 0.000000045 -0.000000718 0.000000197 30 6 -0.000000009 -0.000000729 0.000000240 31 6 0.000000269 -0.000000801 0.000000186 32 1 -0.000000251 0.000000279 0.000000244 33 1 0.000000073 0.000000214 -0.000000174 34 1 -0.000000060 0.000000440 -0.000000151 35 1 -0.000000137 -0.000000261 0.000000351 36 1 -0.000000158 -0.000000056 0.000000328 37 1 -0.000000285 -0.000000074 0.000000510 38 1 0.000000180 -0.000000154 -0.000000189 39 1 0.000000093 -0.000000158 -0.000000080 40 1 -0.000000173 0.000000702 -0.000000082 41 1 0.000000130 -0.000000008 -0.000000182 42 1 0.000000126 0.000000694 -0.000000551 43 1 -0.000000237 0.000000203 0.000000391 44 1 0.000000488 0.000000100 -0.000000852 45 1 -0.000000183 -0.000000143 0.000000416 46 1 0.000000111 -0.000000499 0.000000174 47 1 -0.000000039 -0.000000489 0.000000398 48 1 0.000000195 -0.000000866 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001124 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000028 Search for a local minimum. Step number 36 out of a maximum of 200 All quantities printed in internal units (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 32 33 35 36 Trust test= 0.00D+00 RLast= 4.67D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 -1 -1 1 0 0 0 Eigenvalues --- 0.00221 0.00323 0.00396 0.00513 0.00661 Eigenvalues --- 0.00814 0.01021 0.01130 0.01461 0.01691 Eigenvalues --- 0.01762 0.01834 0.01997 0.02010 0.02046 Eigenvalues --- 0.02082 0.02096 0.02112 0.02127 0.02146 Eigenvalues --- 0.02160 0.02168 0.02187 0.02197 0.02214 Eigenvalues --- 0.02236 0.02249 0.02298 0.02378 0.02445 Eigenvalues --- 0.02621 0.02951 0.02993 0.03781 0.04397 Eigenvalues --- 0.04761 0.05019 0.05320 0.05563 0.05597 Eigenvalues --- 0.05673 0.05810 0.06036 0.07083 0.07266 Eigenvalues --- 0.07731 0.08166 0.08653 0.09365 0.10188 Eigenvalues --- 0.12283 0.14508 0.15613 0.15912 0.15938 Eigenvalues --- 0.15973 0.16000 0.16010 0.16025 0.16045 Eigenvalues --- 0.16053 0.16132 0.16495 0.17757 0.17873 Eigenvalues --- 0.18526 0.19572 0.20008 0.21981 0.22075 Eigenvalues --- 0.22636 0.22951 0.23036 0.23617 0.23690 Eigenvalues --- 0.24099 0.24183 0.24361 0.24886 0.25090 Eigenvalues --- 0.25168 0.25298 0.25818 0.26134 0.26703 Eigenvalues --- 0.27536 0.27888 0.29458 0.30010 0.30893 Eigenvalues --- 0.31871 0.33023 0.34320 0.34379 0.34504 Eigenvalues --- 0.34653 0.34828 0.34975 0.35110 0.35391 Eigenvalues --- 0.35429 0.35514 0.35560 0.35616 0.35644 Eigenvalues --- 0.35861 0.35900 0.36187 0.36438 0.37816 Eigenvalues --- 0.38691 0.41344 0.41641 0.42227 0.42744 Eigenvalues --- 0.44149 0.44863 0.45342 0.45499 0.46239 Eigenvalues --- 0.46609 0.46675 0.47035 0.47371 0.47941 Eigenvalues --- 0.48676 0.49481 0.51491 0.52134 0.53236 Eigenvalues --- 0.54970 0.55431 0.58578 0.60748 0.62648 Eigenvalues --- 0.64494 1.26023 1.90697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.20532455D-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= 2.21123622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34290 0.00000 0.00000 -0.00000 -0.00000 3.34290 R2 3.26590 0.00000 0.00000 0.00000 0.00000 3.26590 R3 2.57809 0.00000 0.00000 0.00000 0.00000 2.57809 R4 2.54237 0.00000 0.00000 0.00000 0.00000 2.54237 R5 2.66913 -0.00000 0.00000 -0.00000 -0.00000 2.66913 R6 1.84638 -0.00000 0.00000 -0.00000 -0.00000 1.84638 R7 2.57396 0.00000 0.00000 0.00000 0.00000 2.57396 R8 2.74474 0.00000 0.00000 0.00000 0.00000 2.74474 R9 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R10 2.45002 0.00000 0.00000 0.00000 0.00000 2.45002 R11 2.61497 -0.00000 0.00000 -0.00000 -0.00000 2.61497 R12 2.50992 0.00000 0.00000 0.00000 0.00000 2.50992 R13 2.50341 -0.00000 0.00000 -0.00000 -0.00000 2.50341 R14 2.56839 -0.00000 0.00000 0.00000 0.00000 2.56839 R15 2.19893 -0.00000 0.00000 -0.00000 -0.00000 2.19893 R16 2.96158 0.00000 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0.00000 0.00000 -0.00655 D85 0.00447 -0.00000 0.00000 -0.00000 -0.00000 0.00447 D86 -3.12756 -0.00000 0.00000 -0.00000 -0.00000 -3.12756 D87 3.13072 0.00000 0.00000 0.00000 0.00000 3.13072 D88 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D89 -2.98439 0.00000 0.00000 -0.00000 -0.00000 -2.98439 D90 0.16073 0.00000 0.00000 -0.00000 -0.00000 0.16073 D91 0.17313 0.00000 0.00000 -0.00000 -0.00000 0.17313 D92 -2.96493 -0.00000 0.00000 -0.00000 -0.00000 -2.96493 D93 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D94 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D95 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D96 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D97 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D100 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D101 -3.13003 -0.00000 0.00000 -0.00000 -0.00000 -3.13003 D102 0.02461 -0.00000 0.00000 -0.00000 -0.00000 0.02461 D103 0.00805 -0.00000 0.00000 -0.00000 -0.00000 0.00805 D104 -3.12049 0.00000 0.00000 -0.00000 -0.00000 -3.12049 D105 3.13125 0.00000 0.00000 -0.00000 -0.00000 3.13125 D106 -0.00738 0.00000 0.00000 0.00000 0.00000 -0.00738 D107 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D108 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D109 -0.00369 0.00000 0.00000 0.00000 0.00000 -0.00369 D110 -3.13931 0.00000 0.00000 -0.00000 -0.00000 -3.13931 D111 3.12502 0.00000 0.00000 0.00000 0.00000 3.12502 D112 -0.01060 -0.00000 0.00000 -0.00000 -0.00000 -0.01060 D113 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D114 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D115 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D116 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D117 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D120 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D121 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D122 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D123 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D124 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.273571D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.769 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7282 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3643 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3454 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4124 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9771 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3621 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4525 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3495 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2965 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3838 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3282 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3247 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3591 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1636 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5672 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5546 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5379 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5371 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5077 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0945 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0914 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0886 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3964 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3992 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0903 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0929 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0932 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3867 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3943 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0831 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3749 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4728 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3904 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0826 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3893 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0836 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0809 -DE/DX = 0.0 ! ! R39 R(22,43) 1.08 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4057 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4061 -DE/DX = 0.0 ! ! R42 R(25,44) 1.081 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3879 -DE/DX = 0.0 ! ! R44 R(26,45) 1.085 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3887 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0838 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4057 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0847 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4049 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0847 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4325 -DE/DX = 0.0 ! ! A1 A(15,1,22) 88.947 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.3198 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.9263 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.3195 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.2231 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.5114 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.4509 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6303 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3427 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7256 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.8428 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0989 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3718 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4074 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2024 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.7367 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.1579 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3653 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.4131 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.7998 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7785 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.813 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.8347 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.2869 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.6164 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.471 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.7518 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8734 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3747 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.7543 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5053 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0974 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.9699 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.8553 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.6221 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5902 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.2195 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1828 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.1205 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0485 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8302 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.033 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.7198 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.2464 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.4701 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.7314 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.7929 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2584 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0969 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6446 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.6149 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.7408 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.6443 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5844 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.5449 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8707 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4803 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8985 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.619 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5945 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.5174 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.8881 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.9081 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3846 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.707 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.0017 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6041 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.3929 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9174 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2117 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8668 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7676 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.6892 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.543 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9638 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3953 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.6401 -DE/DX = 0.0 ! ! A78 A(27,29,30) 120.0857 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3047 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.6096 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.5569 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1141 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.3289 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9262 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9635 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.2739 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -178.7811 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2859 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.2149 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -161.739 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -42.6618 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 78.8732 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.3214 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8499 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.2956 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 59.639 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 178.2936 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 111.3852 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -129.6802 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -11.0256 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2322 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 178.8171 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.6796 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.3697 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.1802 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 178.8311 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) -0.0495 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.2467 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2247 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.3939 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0129 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.0391 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4827 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.9064 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.3821 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.4324 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.3006 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -169.5729 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -45.7584 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.5086 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.9439 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.2417 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -49.9746 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 71.2298 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.0221 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -168.5905 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.4347 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 69.3134 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.255 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.5709 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -169.8228 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.6089 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.2138 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.9041 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.6245 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.2576 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.6721 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.4457 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.852 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.3513 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.3428 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.7391 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.0576 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.0661 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.1992 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5975 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.394 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 107.7618 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.1786 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -127.9535 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.106 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -8.5115 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.5481 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.1436 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.7948 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.9693 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.3182 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9089 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4237 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2018 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4657 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.855 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.0224 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1972 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6802 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0224 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) 179.9652 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6816 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3756 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.256 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1958 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.377 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.0748 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -170.993 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 9.2094 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 9.9194 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -169.8782 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9806 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0504 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1428 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.927 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9154 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.155 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0287 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9009 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.3377 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.41 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4612 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.791 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.4075 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.4229 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3966 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.7729 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2114 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8693 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.0507 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6071 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0838 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8265 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9111 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0008 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.1095 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9583 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.551 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2979 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1728 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9787 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9163 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0678 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.726735 -1.696080 2.611548 2 9 0 -3.550292 -0.946001 1.778962 3 9 0 -7.014193 -0.940454 -1.395180 4 8 0 -0.806510 0.243641 -1.275544 5 7 0 -2.093886 2.005851 0.741655 6 7 0 1.552139 -1.086229 0.246665 7 7 0 -1.822045 2.737740 -0.374454 8 7 0 -3.647221 3.560730 0.687936 9 7 0 8.631052 0.996784 -1.681572 10 6 0 -1.513122 -0.230165 -0.148065 11 6 0 -0.883780 -1.608459 0.252383 12 6 0 -1.344789 0.791171 1.011877 13 6 0 -3.002321 -0.426041 -0.478205 14 6 0 -0.802564 -2.554618 -0.956236 15 6 0 0.477040 -1.439884 0.879113 16 6 0 -3.950585 -0.773466 0.486205 17 6 0 -3.475570 -0.263006 -1.784827 18 6 0 2.650405 -0.987593 1.082685 19 6 0 -5.298683 -0.951645 0.214364 20 6 0 -4.820521 -0.432754 -2.110811 21 6 0 -3.192083 2.505234 1.346522 22 6 0 2.390508 -1.278498 2.401072 23 6 0 -5.711949 -0.773838 -1.101224 24 6 0 3.943078 -0.577631 0.508042 25 6 0 -2.781319 3.656173 -0.355305 26 6 0 5.136627 -0.633795 1.248528 27 6 0 3.992031 -0.111561 -0.817614 28 6 0 6.341470 -0.229423 0.690869 29 6 0 5.193314 0.293878 -1.384190 30 6 0 6.379596 0.240180 -0.633535 31 6 0 7.621580 0.657538 -1.212642 32 1 0 -1.548855 -2.039086 1.007442 33 1 0 -0.285963 1.042074 1.096288 34 1 0 -1.698040 0.385160 1.958119 35 1 0 -0.129969 -2.137555 -1.706184 36 1 0 -1.790836 -2.691613 -1.402266 37 1 0 -0.422046 -3.530779 -0.644202 38 1 0 -0.983309 1.201835 -1.348076 39 1 0 -2.756957 -0.002107 -2.552055 40 1 0 -5.996921 -1.216289 0.998199 41 1 0 -5.182003 -0.304752 -3.124329 42 1 0 -3.608867 2.072032 2.244787 43 1 0 3.068837 -1.262410 3.241281 44 1 0 -2.849763 4.419786 -1.117340 45 1 0 5.130183 -1.007857 2.267035 46 1 0 3.072236 -0.071896 -1.389473 47 1 0 7.257749 -0.278337 1.269254 48 1 0 5.221976 0.654828 -2.406723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421400 0.000000 3 F 8.749103 4.698278 0.000000 4 O 4.606825 4.274763 6.320738 0.000000 5 N 5.015645 3.451167 6.120147 2.971837 0.000000 6 N 2.577961 5.329390 8.723471 3.106267 4.806191 7 N 5.922098 4.603693 6.444331 2.839684 1.362079 8 N 7.103930 4.637926 5.994708 4.788316 2.198495 9 N 9.389389 12.811512 15.767327 9.476268 11.041492 10 C 3.844650 2.894118 5.685208 1.412445 2.475613 11 C 2.857814 3.143179 6.382997 2.402250 3.842783 12 C 3.610620 2.910400 6.398014 2.412846 1.452451 13 C 5.006539 2.380217 4.147359 2.430188 2.868347 14 C 3.975542 4.197495 6.432926 2.816421 5.034703 15 C 1.768987 4.156086 7.844770 3.020646 4.301354 16 C 5.219733 1.364266 3.599055 3.744793 3.352192 17 C 6.248295 3.629416 3.623895 2.764045 3.666044 18 C 2.557319 6.239806 9.977299 4.362045 5.620081 19 C 6.527353 2.346246 2.352389 4.881409 4.392669 20 C 7.393830 4.123983 2.362644 4.155414 4.638738 21 C 5.882896 3.496619 5.830799 4.204877 1.349549 22 C 1.728241 5.982531 10.147621 5.104443 5.800897 23 C 7.489450 3.605256 1.345366 5.012883 4.920697 24 C 4.002565 7.609305 11.127250 5.139480 6.570685 25 C 7.053742 5.130928 6.334630 4.048715 2.097486 26 C 4.736394 8.708697 12.438877 6.516265 7.713947 27 C 4.993197 8.020295 11.052493 4.833410 6.629716 28 C 6.112719 9.977193 13.536281 7.428605 8.726641 29 C 6.314759 9.380483 12.269756 6.001017 7.781604 30 C 6.799596 10.287363 13.467278 7.214728 8.764054 31 C 8.228173 11.676119 14.723884 8.438481 10.001376 32 H 2.805195 2.407452 6.070380 3.312694 4.090137 33 H 3.289233 3.882568 7.443582 2.556179 2.079235 34 H 3.261604 2.287996 6.423656 3.357295 2.064732 35 H 4.423986 5.026395 6.994449 2.512619 5.197760 36 H 4.841483 4.032748 5.509089 3.098496 5.172467 37 H 3.909697 4.726386 7.122511 3.846122 5.947263 38 H 5.196228 4.580499 6.400249 0.977065 2.499360 39 H 6.455111 4.503113 4.510312 2.343954 3.914089 40 H 6.931136 2.582371 2.615184 5.851638 5.067709 41 H 8.351602 5.207297 2.598268 4.781598 5.460878 42 H 5.755921 3.054333 5.824146 4.856845 2.135170 43 H 2.463752 6.786115 11.102609 6.139072 6.601771 44 H 8.006232 6.137668 6.793515 4.651892 3.139154 45 H 4.470200 8.694405 12.684724 7.025697 7.974735 46 H 4.914013 7.393302 10.123758 3.893226 5.962178 47 H 6.816590 10.840633 14.533614 8.472351 9.641004 48 H 7.135615 9.850650 12.381114 6.147462 8.078329 6 7 8 9 10 6 N 0.000000 7 N 5.137475 0.000000 8 N 6.987295 2.266551 0.000000 9 N 7.626798 10.677393 12.764966 0.000000 10 C 3.206942 2.992515 4.429917 10.332536 0.000000 11 C 2.491277 4.490291 5.877654 10.052836 1.567202 12 C 3.535869 2.436969 3.616156 10.335103 1.554647 13 C 4.658797 3.378362 4.203584 11.781676 1.537880 14 C 3.024527 5.420966 6.942108 10.106022 2.561468 15 C 1.296495 4.930493 6.484767 8.887203 2.545439 16 C 5.516808 4.195234 4.349480 12.889167 2.576568 17 C 5.484753 3.705102 4.556861 12.172429 2.555636 18 C 1.383780 6.000348 7.778378 6.880916 4.407199 19 C 6.852220 5.103458 4.828366 14.192550 3.870706 20 C 6.826091 4.696576 5.015728 13.534128 3.851273 21 C 6.051110 2.211972 1.324748 12.297613 3.540496 22 C 2.319763 6.448203 7.925095 7.796748 4.778643 23 C 7.394685 5.290627 5.123736 14.463527 4.339844 24 C 2.458369 6.708736 8.647025 5.408354 5.506480 25 C 6.452256 1.328192 1.359134 11.792945 4.093275 26 C 3.749264 7.900914 9.750092 4.843065 6.806802 27 C 2.834738 6.489868 8.608749 4.847202 5.546987 28 C 4.885604 8.751111 10.683595 3.517705 7.899267 29 C 4.221675 7.497152 9.649926 3.521443 6.839510 30 C 5.083154 8.577403 10.644689 2.596129 7.921610 31 C 6.481390 9.706279 11.790954 1.163622 9.239270 32 H 3.332098 4.980195 5.988586 10.958002 2.146781 33 H 2.937712 2.719911 4.220004 9.339792 2.161695 34 H 3.956984 3.315254 3.936612 10.968663 2.202006 35 H 2.783594 5.329646 7.111492 9.304847 2.824709 36 H 4.058536 5.525871 6.848861 11.058845 2.776486 37 H 3.266018 6.428616 7.903534 10.175143 3.511503 38 H 3.769208 2.002604 4.099531 9.622328 1.941997 39 H 5.251330 3.622537 4.897338 11.464828 2.716304 40 H 7.587491 5.911693 5.332659 15.035174 4.731893 41 H 7.571193 5.301688 5.641885 13.949051 4.724870 42 H 6.372055 3.239803 2.154409 12.899150 3.926576 43 H 3.361419 7.279799 8.653767 7.763806 5.792024 44 H 7.180073 2.106504 2.152426 11.993515 4.934384 45 H 4.109797 8.327090 10.020397 5.645013 7.111329 46 H 2.452858 5.733961 7.915977 5.668142 4.753067 47 H 5.852552 9.707788 11.575609 3.495607 8.884778 48 H 4.851747 7.621475 9.832794 3.502081 7.158652 11 12 13 14 15 11 C 0.000000 12 C 2.558824 0.000000 13 C 2.533788 2.539559 0.000000 14 C 1.537067 3.919411 3.098110 0.000000 15 C 1.507661 2.883451 3.869902 2.499705 0.000000 16 C 3.187032 3.084573 1.396422 3.893992 4.494702 17 C 3.560596 3.670568 1.399217 3.617045 4.909658 18 C 3.683116 4.373853 5.891098 4.305318 2.229243 19 C 4.463655 4.393940 2.455441 4.914765 5.834316 20 C 4.739714 4.830101 2.443624 4.688212 6.165882 21 C 4.842300 2.542144 3.458036 6.051000 5.407854 22 C 3.930230 4.490639 6.172481 4.805800 2.450258 23 C 5.083312 5.097699 2.802000 5.224392 6.532147 24 C 4.942320 5.485345 7.016711 5.345438 3.590904 25 C 5.629057 3.484400 4.090039 6.546031 6.173369 26 C 6.179610 6.640428 8.322695 6.620011 4.743206 27 C 5.211442 5.713458 7.009640 5.382925 4.122922 28 C 7.368735 7.760363 9.418695 7.691340 5.991009 29 C 6.574825 6.981062 8.276927 6.651889 5.511053 30 C 7.547116 7.916887 9.406824 7.713524 6.320671 31 C 8.923127 9.239162 10.704243 9.019418 7.734279 32 H 1.094476 2.837607 2.630898 2.163044 2.116544 33 H 2.845151 1.091417 3.465976 4.173240 2.605658 34 H 2.747193 1.088579 2.880082 4.235285 3.037435 35 H 2.164292 4.176252 3.561969 1.090297 2.745718 36 H 2.175738 4.261083 2.730275 1.092883 3.451779 37 H 2.170802 4.719460 4.040393 1.093183 2.738739 38 H 3.235603 2.422538 2.735519 3.781157 3.751222 39 H 3.735509 3.914731 2.130910 3.589095 4.929387 40 H 5.182108 5.066795 3.431018 5.708965 6.478915 41 H 5.619301 5.747474 3.430408 5.379778 7.024303 42 H 4.994174 2.878666 3.744723 6.287112 5.558169 43 H 4.967539 5.354207 7.168894 5.854631 3.511231 44 H 6.486983 4.468261 4.890174 7.270439 7.027742 45 H 6.370816 6.836460 8.603050 6.926718 4.874906 46 H 4.550471 5.101125 6.152729 4.622303 3.708493 47 H 8.311904 8.672586 10.408865 8.666193 6.890531 48 H 7.033745 7.404581 8.516251 6.978506 6.139948 16 17 18 19 20 16 C 0.000000 17 C 2.375668 0.000000 18 C 6.631343 6.802590 0.000000 19 C 1.386728 2.791904 7.996454 0.000000 20 C 2.759958 1.394264 8.143770 2.429882 0.000000 21 C 3.473520 4.189137 6.812057 4.203517 4.820449 22 C 6.643134 7.277627 1.374888 8.000762 8.548176 23 C 2.371147 2.393670 8.645468 1.390387 1.389335 24 C 7.896122 7.771267 1.472850 9.253988 9.147680 25 C 4.658007 4.229124 7.289445 5.281442 4.894841 26 C 9.120201 9.138308 2.516740 10.491245 10.510489 27 C 8.076088 7.531501 2.485665 9.385525 8.912720 28 C 10.308455 10.124449 3.788443 11.672267 11.510030 29 C 9.394066 8.695986 3.767496 10.685911 10.066422 30 C 10.440016 9.934937 4.284822 11.769519 11.317146 31 C 11.783414 11.149957 5.717304 13.098054 12.522033 32 H 2.764378 3.829290 4.329559 3.984058 4.796624 33 H 4.134954 4.491955 3.569592 5.466267 5.746548 34 H 2.929659 4.193970 4.643254 4.218099 5.193752 35 H 4.611335 3.835774 4.102522 5.640079 5.007130 36 H 3.451105 2.980405 5.366870 4.236269 3.844928 37 H 4.618570 4.615558 4.346250 5.583070 5.576315 38 H 4.008881 2.923675 4.889384 5.069630 4.240028 39 H 3.354217 1.083103 6.589544 3.874928 2.153705 40 H 2.155393 3.874428 8.650762 1.082575 3.415229 41 H 3.843441 2.169774 8.916942 3.402786 1.083638 42 H 3.362475 4.659180 7.063304 4.015061 5.168490 43 H 7.556572 8.312030 2.215885 8.903606 9.569492 44 H 5.545541 4.771343 8.020704 6.051686 5.330854 45 H 9.256707 9.541036 2.748161 10.629104 10.886357 46 H 7.302765 6.562514 2.669833 8.568462 7.933861 47 H 11.246558 11.159381 4.665348 12.618642 12.543256 48 H 9.723422 8.767924 4.635352 10.960617 10.105550 21 22 23 24 25 21 C 0.000000 22 C 6.825982 0.000000 23 C 4.805570 8.841413 0.000000 24 C 7.817777 2.546615 9.790189 0.000000 25 C 2.095137 7.661357 5.363766 7.992996 0.000000 26 C 8.901153 3.047158 11.101016 1.405714 9.147130 27 C 7.946231 3.779756 9.730687 1.406053 7.764523 28 C 9.939661 4.431190 12.198069 2.430423 9.970838 29 C 9.091851 4.965511 10.961061 2.429642 8.715412 30 C 10.033351 5.237179 12.143000 2.812229 9.781042 31 C 11.264928 6.646148 13.410603 4.244735 10.860348 32 H 4.844174 4.247267 4.835151 5.704961 5.984315 33 H 3.263279 3.775051 6.129268 4.566647 3.894540 34 H 2.664757 4.436236 5.178255 5.903550 4.150295 35 H 6.344371 4.894930 5.777907 4.891408 6.513204 36 H 6.043720 5.826313 4.375342 6.402810 6.509345 37 H 6.933221 4.717725 5.982698 5.394725 7.569803 38 H 3.719998 5.620570 5.130717 5.557065 3.200346 39 H 4.655642 7.256655 3.381192 7.388227 4.267238 40 H 4.673133 8.504169 2.164381 9.972548 5.992741 41 H 5.643076 9.424498 2.143325 9.825258 5.396268 42 H 1.080858 6.873353 4.870084 8.189559 3.155125 43 H 7.548800 1.079972 9.808071 2.950223 8.447024 44 H 3.138997 8.503534 5.930101 8.588290 1.080965 45 H 9.080158 2.756271 11.355693 2.165263 9.551005 46 H 7.305406 4.035948 8.816900 2.148185 7.016560 47 H 10.814492 5.096211 13.193853 3.414098 10.904240 48 H 9.397193 5.905070 11.103880 3.413267 8.790286 26 27 28 29 30 26 C 0.000000 27 C 2.419044 0.000000 28 C 1.387856 2.794509 0.000000 29 C 2.791952 1.388693 2.428576 0.000000 30 C 2.418877 2.420346 1.405713 1.404860 0.000000 31 C 3.728255 3.731111 2.459418 2.461332 1.432507 32 H 6.835835 6.143907 8.101377 7.524590 8.411194 33 H 5.677693 4.826502 6.760468 6.060944 6.932892 34 H 6.946543 6.350459 8.161945 7.659642 8.484450 35 H 6.223235 4.678150 7.160053 5.861133 7.012748 36 H 7.697472 6.359248 8.750886 7.595514 8.714489 37 H 6.547808 5.586161 7.643724 6.834314 7.777055 38 H 6.896775 5.173046 7.736807 6.243105 7.459740 39 H 8.783629 6.969154 9.661760 8.041040 9.338952 40 H 11.151585 10.212578 12.381609 11.540265 12.568294 41 H 11.211792 9.461561 12.138856 10.537250 11.839408 42 H 9.208567 8.480567 10.330564 9.685540 10.555085 43 H 2.939725 4.318724 4.275721 5.322633 5.313484 44 H 9.742609 8.211764 10.457701 9.043528 10.143186 45 H 1.085044 3.407902 2.134824 3.876847 3.395870 46 H 3.396541 1.083798 3.878212 2.152391 3.406973 47 H 2.150799 3.879143 1.084661 3.410292 2.158846 48 H 3.876685 2.150670 3.410314 1.084748 2.157825 31 32 33 34 35 31 C 0.000000 32 H 9.813125 0.000000 33 H 8.246712 3.331116 0.000000 34 H 9.848006 2.608258 1.779958 0.000000 35 H 8.254856 3.063772 4.241253 4.716996 0.000000 36 H 9.992315 2.508195 4.737915 4.557119 1.777028 37 H 9.086531 2.494550 4.894774 4.871839 1.776004 38 H 8.623150 4.046217 2.546906 3.479759 3.465250 39 H 10.485381 4.275373 4.528414 4.648973 3.489513 40 H 13.923456 4.523535 6.142057 4.686839 6.525607 41 H 12.981228 5.768814 6.602935 6.200424 5.558178 42 H 11.835436 4.761928 3.663544 2.564951 6.740439 43 H 6.652151 5.188096 4.600688 5.204239 5.956144 44 H 11.127112 6.922722 4.783529 5.202222 7.123393 45 H 4.592249 6.874558 5.908257 6.975711 6.688189 46 H 4.610843 5.565026 4.324053 5.845580 3.823790 47 H 2.677319 8.984712 7.660352 9.006715 8.178527 48 H 2.680286 8.047226 6.538993 8.186036 6.077127 36 37 38 39 40 36 H 0.000000 37 H 1.775514 0.000000 38 H 3.976679 4.817478 0.000000 39 H 3.080398 4.641470 2.458632 0.000000 40 H 5.062604 6.255684 6.040582 4.957409 0.000000 41 H 4.490280 6.262226 4.801449 2.509967 4.300026 42 H 6.268855 7.063539 4.534254 5.295044 4.250862 43 H 6.871795 5.694624 6.599590 8.312099 9.339245 44 H 7.195450 8.326413 3.727210 4.649748 6.793043 45 H 8.012447 6.757786 7.438182 9.297426 11.201152 46 H 5.523817 4.972857 4.251065 5.944406 9.447763 47 H 9.738471 8.556807 8.772478 10.722549 13.290579 48 H 7.834995 7.244361 6.318664 8.007251 11.872583 41 42 43 44 45 41 H 0.000000 42 H 6.078755 0.000000 43 H 10.464915 7.530155 0.000000 44 H 5.638139 4.170381 9.290573 0.000000 45 H 11.657715 9.265916 2.294145 10.227063 0.000000 46 H 8.437796 7.901988 4.781341 7.437696 4.298979 47 H 13.192865 11.160611 4.733316 11.398683 2.460550 48 H 10.472752 10.081111 6.341275 8.999466 4.961548 46 47 48 46 H 0.000000 47 H 4.962859 0.000000 48 H 2.486827 4.304413 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821134 0.0625688 0.0598405 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93245 -24.73655 -24.72099 -19.15603 -14.44022 Alpha occ. eigenvalues -- -14.37826 -14.34927 -14.33856 -14.33246 -10.29817 Alpha occ. eigenvalues -- -10.29411 -10.28165 -10.27085 -10.26970 -10.25372 Alpha occ. eigenvalues -- -10.25052 -10.24588 -10.23832 -10.23769 -10.22698 Alpha occ. eigenvalues -- -10.22564 -10.22558 -10.21930 -10.21911 -10.21774 Alpha occ. eigenvalues -- -10.21680 -10.21669 -10.21429 -10.21134 -10.20687 Alpha occ. eigenvalues -- -10.18633 -7.99372 -5.95750 -5.95398 -5.95106 Alpha occ. eigenvalues -- -1.24392 -1.23358 -1.09595 -1.04085 -0.98245 Alpha occ. eigenvalues -- -0.92005 -0.90413 -0.88700 -0.87854 -0.86040 Alpha occ. eigenvalues -- -0.83199 -0.81582 -0.80235 -0.77950 -0.77372 Alpha occ. eigenvalues -- -0.76910 -0.75296 -0.73467 -0.68054 -0.66160 Alpha occ. eigenvalues -- -0.64769 -0.64616 -0.64339 -0.63196 -0.61483 Alpha occ. eigenvalues -- -0.60767 -0.59616 -0.57346 -0.56325 -0.55446 Alpha occ. eigenvalues -- -0.54916 -0.54390 -0.52784 -0.52342 -0.50797 Alpha occ. eigenvalues -- -0.50303 -0.49294 -0.48421 -0.48064 -0.47255 Alpha occ. eigenvalues -- -0.47083 -0.46430 -0.46092 -0.45446 -0.45086 Alpha occ. eigenvalues -- -0.44491 -0.44229 -0.44132 -0.43715 -0.43056 Alpha occ. eigenvalues -- -0.42132 -0.41043 -0.40390 -0.39925 -0.39585 Alpha occ. eigenvalues -- -0.38468 -0.38020 -0.37570 -0.37283 -0.37090 Alpha occ. eigenvalues -- -0.36602 -0.36496 -0.35798 -0.35404 -0.34812 Alpha occ. eigenvalues -- -0.33218 -0.32686 -0.30693 -0.30356 -0.29596 Alpha occ. eigenvalues -- -0.29142 -0.28686 -0.28177 -0.27838 -0.27399 Alpha occ. eigenvalues -- -0.27191 -0.25811 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virt. eigenvalues -- 2.88050 2.89983 2.90146 2.91903 2.93206 Alpha virt. eigenvalues -- 2.95740 2.96489 3.00058 3.02831 3.03334 Alpha virt. eigenvalues -- 3.04642 3.04819 3.06901 3.09027 3.10974 Alpha virt. eigenvalues -- 3.11848 3.16888 3.17730 3.18307 3.18613 Alpha virt. eigenvalues -- 3.22547 3.24146 3.25890 3.28857 3.30214 Alpha virt. eigenvalues -- 3.33794 3.34902 3.37418 3.38899 3.44230 Alpha virt. eigenvalues -- 3.44802 3.45690 3.46213 3.48364 3.50526 Alpha virt. eigenvalues -- 3.52316 3.54094 3.55215 3.76295 3.78945 Alpha virt. eigenvalues -- 3.82145 3.94074 4.01256 4.04747 4.06260 Alpha virt. eigenvalues -- 4.06677 4.07969 4.12001 4.13170 4.13874 Alpha virt. eigenvalues -- 4.15043 4.17798 4.20996 4.26287 4.30306 Alpha virt. eigenvalues -- 4.34345 4.35101 4.39602 4.41123 4.42093 Alpha virt. eigenvalues -- 4.42559 4.46250 4.50435 4.57922 4.62108 Alpha virt. eigenvalues -- 4.62488 4.73985 4.83948 4.89300 5.27844 Alpha virt. eigenvalues -- 5.65050 Condensed to atoms (all 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-0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000172 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000021 -0.000000 0.000003 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 -0.000144 -0.000000 -0.000000 0.000000 0.000000 43 H 0.541435 -0.000000 0.002422 -0.000011 -0.000001 0.000000 44 H -0.000000 0.560656 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002422 -0.000000 0.624760 -0.000156 -0.005536 0.000017 46 H -0.000011 -0.000000 -0.000156 0.563343 0.000015 -0.004974 47 H -0.000001 0.000000 -0.005536 0.000015 0.593337 -0.000161 48 H 0.000000 0.000000 0.000017 -0.004974 -0.000161 0.590628 Mulliken charges: 1 1 S 0.234814 2 F -0.308977 3 F -0.289260 4 O -0.566842 5 N -0.261238 6 N -0.438439 7 N -0.313061 8 N -0.452529 9 N -0.478744 10 C 0.253232 11 C -0.099146 12 C -0.074156 13 C 0.029347 14 C -0.310270 15 C 0.063462 16 C 0.316193 17 C -0.120690 18 C 0.261552 19 C -0.191309 20 C -0.136864 21 C 0.280713 22 C -0.338568 23 C 0.364252 24 C 0.095431 25 C 0.234967 26 C -0.125389 27 C -0.117505 28 C -0.089261 29 C -0.084682 30 C 0.107857 31 C 0.235382 32 H 0.110675 33 H 0.161272 34 H 0.134565 35 H 0.154765 36 H 0.110955 37 H 0.107817 38 H 0.330815 39 H 0.120556 40 H 0.122315 41 H 0.111961 42 H 0.137077 43 H 0.137941 44 H 0.124229 45 H 0.090421 46 H 0.134464 47 H 0.114027 48 H 0.115875 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.234814 2 F -0.308977 3 F -0.289260 4 O -0.236026 5 N -0.261238 6 N -0.438439 7 N -0.313061 8 N -0.452529 9 N -0.478744 10 C 0.253232 11 C 0.011528 12 C 0.221681 13 C 0.029347 14 C 0.063266 15 C 0.063462 16 C 0.316193 17 C -0.000134 18 C 0.261552 19 C -0.068994 20 C -0.024903 21 C 0.417790 22 C -0.200627 23 C 0.364252 24 C 0.095431 25 C 0.359196 26 C -0.034967 27 C 0.016959 28 C 0.024766 29 C 0.031193 30 C 0.107857 31 C 0.235382 Electronic spatial extent (au): = 17325.8199 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2287 Y= -2.4608 Z= 3.3872 Tot= 5.9507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -240.0892 YY= -188.9362 ZZ= -170.2263 XY= -4.0966 XZ= 21.8656 YZ= -4.1844 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3386 YY= 10.8144 ZZ= 29.5243 XY= -4.0966 XZ= 21.8656 YZ= -4.1844 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -502.0862 YYY= 22.9860 ZZZ= -52.5251 XYY= 6.1745 XXY= -120.8337 XXZ= 176.9159 XZZ= -27.1526 YZZ= 17.0245 YYZ= -37.9131 XYZ= 22.5134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24409.5312 YYYY= -2809.6226 ZZZZ= -2013.6622 XXXY= -516.9974 XXXZ= 1376.8930 YYYX= 358.0684 YYYZ= 84.5625 ZZZX= 21.4112 ZZZY= 169.5152 XXYY= -3816.4826 XXZZ= -3399.5780 YYZZ= -808.6343 XXYZ= 93.8505 YYXZ= 48.3494 ZZXY= -8.7254 N-N= 3.097461977135D+03 E-N=-1.039604681116D+04 KE= 1.781651145823D+03 Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\25-Jul-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=(vtight, maxcycl es=200) freq int=ultrafine EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=1703000) IOp(3/176=1261000)\\gaussian input\\0,1\S,0.7267350 476,-1.6960795144,2.6115483438\F,-3.5502917995,-0.9460013683,1.7789619 103\F,-7.0141931669,-0.940453909,-1.3951799283\O,-0.8065095489,0.24364 08324,-1.2755439767\N,-2.0938862356,2.005851374,0.7416553385\N,1.55213 90075,-1.086228831,0.2466649105\N,-1.8220448612,2.7377404285,-0.374454 11\N,-3.6472208581,3.560729707,0.6879358365\N,8.6310519842,0.996784277 5,-1.6815721458\C,-1.5131216101,-0.2301650121,-0.14806538\C,-0.8837804 564,-1.6084585824,0.252382806\C,-1.344789042,0.7911707465,1.0118766682 \C,-3.0023209659,-0.426041034,-0.478204775\C,-0.8025638938,-2.55461848 04,-0.956236246\C,0.4770399296,-1.4398835987,0.8791131037\C,-3.9505845 419,-0.7734660816,0.4862053924\C,-3.4755701988,-0.2630063309,-1.784827 3844\C,2.6504051669,-0.9875929077,1.0826851636\C,-5.2986830817,-0.9516 445356,0.2143641888\C,-4.8205205587,-0.4327535715,-2.1108111176\C,-3.1 920830459,2.505234234,1.3465215757\C,2.3905083268,-1.2784976961,2.4010 72206\C,-5.7119494831,-0.773838168,-1.1012235805\C,3.9430782649,-0.577 6314048,0.5080423389\C,-2.7813192255,3.656173221,-0.3553045945\C,5.136 6274238,-0.6337948733,1.2485277257\C,3.9920306843,-0.1115606103,-0.817 6142376\C,6.3414696902,-0.229422792,0.6908694819\C,5.1933135982,0.2938 780272,-1.3841903227\C,6.3795960662,0.2401799626,-0.6335351485\C,7.621 5803271,0.657538144,-1.2126417647\H,-1.548854625,-2.0390856751,1.00744 23132\H,-0.2859626074,1.0420741318,1.0962876753\H,-1.6980395124,0.3851 602014,1.9581188126\H,-0.1299689057,-2.1375550514,-1.7061840859\H,-1.7 908363042,-2.6916133396,-1.4022657787\H,-0.4220455295,-3.5307794011,-0 .6442020913\H,-0.9833090663,1.2018350187,-1.3480758908\H,-2.7569573868 ,-0.002107255,-2.5520553634\H,-5.9969207308,-1.216288524,0.9981987244\ H,-5.1820026662,-0.3047524709,-3.1243289736\H,-3.6088669905,2.07203167 38,2.2447865364\H,3.068836728,-1.2624104396,3.2412814029\H,-2.84976261 71,4.4197855831,-1.1173397946\H,5.1301825605,-1.0078574846,2.267034510 6\H,3.0722360972,-0.0718956627,-1.3894731843\H,7.25774912,-0.278336876 6,1.2692535406\H,5.2219764931,0.6548279194,-2.4067226316\\Version=ES64 L-G16RevA.03\HF=-1795.4833408\RMSD=2.986e-09\RMSF=3.256e-07\Dipole=-1. 6637183,-0.968142,1.3326398\Quadrupole=-29.9907825,8.0402065,21.950576 1,-3.0457417,16.256507,-3.1109699\PG=C01 [X(C22H17F2N5O1S1)]\\@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 6 hours 9 minutes 35.3 seconds. Elapsed time: 0 days 1 hours 32 minutes 51.7 seconds. File lengths (MBytes): RWF= 194 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 25 02:32:05 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/6=200,7=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=-5,75=-5,116=1,124=31,140=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; 1/6=200,7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-123455.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7267350476,-1.6960795144,2.6115483438 F,0,-3.5502917995,-0.9460013683,1.7789619103 F,0,-7.0141931669,-0.940453909,-1.3951799283 O,0,-0.8065095489,0.2436408324,-1.2755439767 N,0,-2.0938862356,2.005851374,0.7416553385 N,0,1.5521390075,-1.086228831,0.2466649105 N,0,-1.8220448612,2.7377404285,-0.37445411 N,0,-3.6472208581,3.560729707,0.6879358365 N,0,8.6310519842,0.9967842775,-1.6815721458 C,0,-1.5131216101,-0.2301650121,-0.14806538 C,0,-0.8837804564,-1.6084585824,0.252382806 C,0,-1.344789042,0.7911707465,1.0118766682 C,0,-3.0023209659,-0.426041034,-0.478204775 C,0,-0.8025638938,-2.5546184804,-0.956236246 C,0,0.4770399296,-1.4398835987,0.8791131037 C,0,-3.9505845419,-0.7734660816,0.4862053924 C,0,-3.4755701988,-0.2630063309,-1.7848273844 C,0,2.6504051669,-0.9875929077,1.0826851636 C,0,-5.2986830817,-0.9516445356,0.2143641888 C,0,-4.8205205587,-0.4327535715,-2.1108111176 C,0,-3.1920830459,2.505234234,1.3465215757 C,0,2.3905083268,-1.2784976961,2.401072206 C,0,-5.7119494831,-0.773838168,-1.1012235805 C,0,3.9430782649,-0.5776314048,0.5080423389 C,0,-2.7813192255,3.656173221,-0.3553045945 C,0,5.1366274238,-0.6337948733,1.2485277257 C,0,3.9920306843,-0.1115606103,-0.8176142376 C,0,6.3414696902,-0.229422792,0.6908694819 C,0,5.1933135982,0.2938780272,-1.3841903227 C,0,6.3795960662,0.2401799626,-0.6335351485 C,0,7.6215803271,0.657538144,-1.2126417647 H,0,-1.548854625,-2.0390856751,1.0074423132 H,0,-0.2859626074,1.0420741318,1.0962876753 H,0,-1.6980395124,0.3851602014,1.9581188126 H,0,-0.1299689057,-2.1375550514,-1.7061840859 H,0,-1.7908363042,-2.6916133396,-1.4022657787 H,0,-0.4220455295,-3.5307794011,-0.6442020913 H,0,-0.9833090663,1.2018350187,-1.3480758908 H,0,-2.7569573868,-0.002107255,-2.5520553634 H,0,-5.9969207308,-1.216288524,0.9981987244 H,0,-5.1820026662,-0.3047524709,-3.1243289736 H,0,-3.6088669905,2.0720316738,2.2447865364 H,0,3.068836728,-1.2624104396,3.2412814029 H,0,-2.8497626171,4.4197855831,-1.1173397946 H,0,5.1301825605,-1.0078574846,2.2670345106 H,0,3.0722360972,-0.0718956627,-1.3894731843 H,0,7.25774912,-0.2783368766,1.2692535406 H,0,5.2219764931,0.6548279194,-2.4067226316 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.769 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7282 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3643 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3454 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4124 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9771 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3621 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4525 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3495 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2965 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3838 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3282 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3247 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3591 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1636 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5672 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5546 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5379 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5371 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5077 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0945 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0914 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0886 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3964 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3992 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0903 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0929 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0932 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3867 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3943 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0831 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3749 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4728 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3904 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0826 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3893 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0836 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0809 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.08 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4057 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4061 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.081 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3879 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.085 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3887 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0838 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4057 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0847 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4049 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0847 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4325 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 88.947 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.3198 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 119.9263 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.3195 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.2231 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.5114 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.4509 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.6303 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.3427 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.7256 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.8428 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.0989 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.3718 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.4074 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.2024 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 111.7367 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.1579 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.3653 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.4131 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.7998 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 110.7785 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.813 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.8347 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.2869 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.6164 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.471 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.7518 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.8734 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.3747 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 109.7543 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.5053 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.0974 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.9699 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.8553 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.6221 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.5902 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 121.2195 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.1828 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.1205 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.0485 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.8302 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.033 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.7198 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 120.2464 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.4701 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 118.7314 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.7929 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.2584 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0969 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.6446 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.6149 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.7408 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 119.6443 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.5844 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.5449 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.8707 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4803 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.8985 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.619 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5945 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.5174 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 121.8881 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.9081 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.3846 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.707 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 115.0017 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.6041 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.3929 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9174 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.2117 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.8668 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.7676 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.6892 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.543 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9638 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.3953 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.6401 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 120.0857 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.3047 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.6096 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.5569 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1141 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.3289 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9262 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9635 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.2739 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -178.7811 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.2859 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.2149 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -161.739 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -42.6618 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 78.8732 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 173.3214 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.8499 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -59.2956 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 59.639 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 178.2936 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 111.3852 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -129.6802 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -11.0256 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.2322 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 178.8171 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -172.6796 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 7.3697 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.1802 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 178.8311 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) -0.0495 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.2467 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.2247 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.3939 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 1.0129 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.0391 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4827 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.9064 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -51.3821 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 72.4324 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -170.3006 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -169.5729 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -45.7584 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 71.5086 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 68.9439 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -167.2417 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -49.9746 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 71.2298 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -48.0221 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -168.5905 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -171.4347 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 69.3134 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -51.255 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -50.5709 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -169.8228 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 69.6089 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -174.2138 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 5.9041 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 67.6245 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -112.2576 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -53.6721 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 126.4457 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 63.852 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.3513 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.3428 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -60.7391 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 179.0576 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 59.0661 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -179.1992 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.5975 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.394 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 107.7618 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -71.1786 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -127.9535 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 53.106 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -8.5115 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 172.5481 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.1436 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.7948 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.9693 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.3182 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.9089 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.4237 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.2018 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.4657 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.855 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.0224 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1972 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.6802 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.0224 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) 179.9652 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.6816 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.3756 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.256 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.1958 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.377 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.0748 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -170.993 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 9.2094 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 9.9194 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -169.8782 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) 179.9806 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0504 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.1428 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.927 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9154 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.155 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.0287 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.9009 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.3377 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 1.41 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.4612 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -178.791 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.4075 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.4229 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.3966 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.7729 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.2114 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.8693 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.0507 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.6071 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0838 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.8265 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9111 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) 0.0008 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.1095 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9583 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.551 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.2979 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.1728 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9787 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.9163 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0678 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 0.726735 -1.696080 2.611548 2 9 0 -3.550292 -0.946001 1.778962 3 9 0 -7.014193 -0.940454 -1.395180 4 8 0 -0.806510 0.243641 -1.275544 5 7 0 -2.093886 2.005851 0.741655 6 7 0 1.552139 -1.086229 0.246665 7 7 0 -1.822045 2.737740 -0.374454 8 7 0 -3.647221 3.560730 0.687936 9 7 0 8.631052 0.996784 -1.681572 10 6 0 -1.513122 -0.230165 -0.148065 11 6 0 -0.883780 -1.608459 0.252383 12 6 0 -1.344789 0.791171 1.011877 13 6 0 -3.002321 -0.426041 -0.478205 14 6 0 -0.802564 -2.554618 -0.956236 15 6 0 0.477040 -1.439884 0.879113 16 6 0 -3.950585 -0.773466 0.486205 17 6 0 -3.475570 -0.263006 -1.784827 18 6 0 2.650405 -0.987593 1.082685 19 6 0 -5.298683 -0.951645 0.214364 20 6 0 -4.820521 -0.432754 -2.110811 21 6 0 -3.192083 2.505234 1.346522 22 6 0 2.390508 -1.278498 2.401072 23 6 0 -5.711949 -0.773838 -1.101224 24 6 0 3.943078 -0.577631 0.508042 25 6 0 -2.781319 3.656173 -0.355305 26 6 0 5.136627 -0.633795 1.248528 27 6 0 3.992031 -0.111561 -0.817614 28 6 0 6.341470 -0.229423 0.690869 29 6 0 5.193314 0.293878 -1.384190 30 6 0 6.379596 0.240180 -0.633535 31 6 0 7.621580 0.657538 -1.212642 32 1 0 -1.548855 -2.039086 1.007442 33 1 0 -0.285963 1.042074 1.096288 34 1 0 -1.698040 0.385160 1.958119 35 1 0 -0.129969 -2.137555 -1.706184 36 1 0 -1.790836 -2.691613 -1.402266 37 1 0 -0.422046 -3.530779 -0.644202 38 1 0 -0.983309 1.201835 -1.348076 39 1 0 -2.756957 -0.002107 -2.552055 40 1 0 -5.996921 -1.216289 0.998199 41 1 0 -5.182003 -0.304752 -3.124329 42 1 0 -3.608867 2.072032 2.244787 43 1 0 3.068837 -1.262410 3.241281 44 1 0 -2.849763 4.419786 -1.117340 45 1 0 5.130183 -1.007857 2.267035 46 1 0 3.072236 -0.071896 -1.389473 47 1 0 7.257749 -0.278337 1.269254 48 1 0 5.221976 0.654828 -2.406723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421400 0.000000 3 F 8.749103 4.698278 0.000000 4 O 4.606825 4.274763 6.320738 0.000000 5 N 5.015645 3.451167 6.120147 2.971837 0.000000 6 N 2.577961 5.329390 8.723471 3.106267 4.806191 7 N 5.922098 4.603693 6.444331 2.839684 1.362079 8 N 7.103930 4.637926 5.994708 4.788316 2.198495 9 N 9.389389 12.811512 15.767327 9.476268 11.041492 10 C 3.844650 2.894118 5.685208 1.412445 2.475613 11 C 2.857814 3.143179 6.382997 2.402250 3.842783 12 C 3.610620 2.910400 6.398014 2.412846 1.452451 13 C 5.006539 2.380217 4.147359 2.430188 2.868347 14 C 3.975542 4.197495 6.432926 2.816421 5.034703 15 C 1.768987 4.156086 7.844770 3.020646 4.301354 16 C 5.219733 1.364266 3.599055 3.744793 3.352192 17 C 6.248295 3.629416 3.623895 2.764045 3.666044 18 C 2.557319 6.239806 9.977299 4.362045 5.620081 19 C 6.527353 2.346246 2.352389 4.881409 4.392669 20 C 7.393830 4.123983 2.362644 4.155414 4.638738 21 C 5.882896 3.496619 5.830799 4.204877 1.349549 22 C 1.728241 5.982531 10.147621 5.104443 5.800897 23 C 7.489450 3.605256 1.345366 5.012883 4.920697 24 C 4.002565 7.609305 11.127250 5.139480 6.570685 25 C 7.053742 5.130928 6.334630 4.048715 2.097486 26 C 4.736394 8.708697 12.438877 6.516265 7.713947 27 C 4.993197 8.020295 11.052493 4.833410 6.629716 28 C 6.112719 9.977193 13.536281 7.428605 8.726641 29 C 6.314759 9.380483 12.269756 6.001017 7.781604 30 C 6.799596 10.287363 13.467278 7.214728 8.764054 31 C 8.228173 11.676119 14.723884 8.438481 10.001376 32 H 2.805195 2.407452 6.070380 3.312694 4.090137 33 H 3.289233 3.882568 7.443582 2.556179 2.079235 34 H 3.261604 2.287996 6.423656 3.357295 2.064732 35 H 4.423986 5.026395 6.994449 2.512619 5.197760 36 H 4.841483 4.032748 5.509089 3.098496 5.172467 37 H 3.909697 4.726386 7.122511 3.846122 5.947263 38 H 5.196228 4.580499 6.400249 0.977065 2.499360 39 H 6.455111 4.503113 4.510312 2.343954 3.914089 40 H 6.931136 2.582371 2.615184 5.851638 5.067709 41 H 8.351602 5.207297 2.598268 4.781598 5.460878 42 H 5.755921 3.054333 5.824146 4.856845 2.135170 43 H 2.463752 6.786115 11.102609 6.139072 6.601771 44 H 8.006232 6.137668 6.793515 4.651892 3.139154 45 H 4.470200 8.694405 12.684724 7.025697 7.974735 46 H 4.914013 7.393302 10.123758 3.893226 5.962178 47 H 6.816590 10.840633 14.533614 8.472351 9.641004 48 H 7.135615 9.850650 12.381114 6.147462 8.078329 6 7 8 9 10 6 N 0.000000 7 N 5.137475 0.000000 8 N 6.987295 2.266551 0.000000 9 N 7.626798 10.677393 12.764966 0.000000 10 C 3.206942 2.992515 4.429917 10.332536 0.000000 11 C 2.491277 4.490291 5.877654 10.052836 1.567202 12 C 3.535869 2.436969 3.616156 10.335103 1.554647 13 C 4.658797 3.378362 4.203584 11.781676 1.537880 14 C 3.024527 5.420966 6.942108 10.106022 2.561468 15 C 1.296495 4.930493 6.484767 8.887203 2.545439 16 C 5.516808 4.195234 4.349480 12.889167 2.576568 17 C 5.484753 3.705102 4.556861 12.172429 2.555636 18 C 1.383780 6.000348 7.778378 6.880916 4.407199 19 C 6.852220 5.103458 4.828366 14.192550 3.870706 20 C 6.826091 4.696576 5.015728 13.534128 3.851273 21 C 6.051110 2.211972 1.324748 12.297613 3.540496 22 C 2.319763 6.448203 7.925095 7.796748 4.778643 23 C 7.394685 5.290627 5.123736 14.463527 4.339844 24 C 2.458369 6.708736 8.647025 5.408354 5.506480 25 C 6.452256 1.328192 1.359134 11.792945 4.093275 26 C 3.749264 7.900914 9.750092 4.843065 6.806802 27 C 2.834738 6.489868 8.608749 4.847202 5.546987 28 C 4.885604 8.751111 10.683595 3.517705 7.899267 29 C 4.221675 7.497152 9.649926 3.521443 6.839510 30 C 5.083154 8.577403 10.644689 2.596129 7.921610 31 C 6.481390 9.706279 11.790954 1.163622 9.239270 32 H 3.332098 4.980195 5.988586 10.958002 2.146781 33 H 2.937712 2.719911 4.220004 9.339792 2.161695 34 H 3.956984 3.315254 3.936612 10.968663 2.202006 35 H 2.783594 5.329646 7.111492 9.304847 2.824709 36 H 4.058536 5.525871 6.848861 11.058845 2.776486 37 H 3.266018 6.428616 7.903534 10.175143 3.511503 38 H 3.769208 2.002604 4.099531 9.622328 1.941997 39 H 5.251330 3.622537 4.897338 11.464828 2.716304 40 H 7.587491 5.911693 5.332659 15.035174 4.731893 41 H 7.571193 5.301688 5.641885 13.949051 4.724870 42 H 6.372055 3.239803 2.154409 12.899150 3.926576 43 H 3.361419 7.279799 8.653767 7.763806 5.792024 44 H 7.180073 2.106504 2.152426 11.993515 4.934384 45 H 4.109797 8.327090 10.020397 5.645013 7.111329 46 H 2.452858 5.733961 7.915977 5.668142 4.753067 47 H 5.852552 9.707788 11.575609 3.495607 8.884778 48 H 4.851747 7.621475 9.832794 3.502081 7.158652 11 12 13 14 15 11 C 0.000000 12 C 2.558824 0.000000 13 C 2.533788 2.539559 0.000000 14 C 1.537067 3.919411 3.098110 0.000000 15 C 1.507661 2.883451 3.869902 2.499705 0.000000 16 C 3.187032 3.084573 1.396422 3.893992 4.494702 17 C 3.560596 3.670568 1.399217 3.617045 4.909658 18 C 3.683116 4.373853 5.891098 4.305318 2.229243 19 C 4.463655 4.393940 2.455441 4.914765 5.834316 20 C 4.739714 4.830101 2.443624 4.688212 6.165882 21 C 4.842300 2.542144 3.458036 6.051000 5.407854 22 C 3.930230 4.490639 6.172481 4.805800 2.450258 23 C 5.083312 5.097699 2.802000 5.224392 6.532147 24 C 4.942320 5.485345 7.016711 5.345438 3.590904 25 C 5.629057 3.484400 4.090039 6.546031 6.173369 26 C 6.179610 6.640428 8.322695 6.620011 4.743206 27 C 5.211442 5.713458 7.009640 5.382925 4.122922 28 C 7.368735 7.760363 9.418695 7.691340 5.991009 29 C 6.574825 6.981062 8.276927 6.651889 5.511053 30 C 7.547116 7.916887 9.406824 7.713524 6.320671 31 C 8.923127 9.239162 10.704243 9.019418 7.734279 32 H 1.094476 2.837607 2.630898 2.163044 2.116544 33 H 2.845151 1.091417 3.465976 4.173240 2.605658 34 H 2.747193 1.088579 2.880082 4.235285 3.037435 35 H 2.164292 4.176252 3.561969 1.090297 2.745718 36 H 2.175738 4.261083 2.730275 1.092883 3.451779 37 H 2.170802 4.719460 4.040393 1.093183 2.738739 38 H 3.235603 2.422538 2.735519 3.781157 3.751222 39 H 3.735509 3.914731 2.130910 3.589095 4.929387 40 H 5.182108 5.066795 3.431018 5.708965 6.478915 41 H 5.619301 5.747474 3.430408 5.379778 7.024303 42 H 4.994174 2.878666 3.744723 6.287112 5.558169 43 H 4.967539 5.354207 7.168894 5.854631 3.511231 44 H 6.486983 4.468261 4.890174 7.270439 7.027742 45 H 6.370816 6.836460 8.603050 6.926718 4.874906 46 H 4.550471 5.101125 6.152729 4.622303 3.708493 47 H 8.311904 8.672586 10.408865 8.666193 6.890531 48 H 7.033745 7.404581 8.516251 6.978506 6.139948 16 17 18 19 20 16 C 0.000000 17 C 2.375668 0.000000 18 C 6.631343 6.802590 0.000000 19 C 1.386728 2.791904 7.996454 0.000000 20 C 2.759958 1.394264 8.143770 2.429882 0.000000 21 C 3.473520 4.189137 6.812057 4.203517 4.820449 22 C 6.643134 7.277627 1.374888 8.000762 8.548176 23 C 2.371147 2.393670 8.645468 1.390387 1.389335 24 C 7.896122 7.771267 1.472850 9.253988 9.147680 25 C 4.658007 4.229124 7.289445 5.281442 4.894841 26 C 9.120201 9.138308 2.516740 10.491245 10.510489 27 C 8.076088 7.531501 2.485665 9.385525 8.912720 28 C 10.308455 10.124449 3.788443 11.672267 11.510030 29 C 9.394066 8.695986 3.767496 10.685911 10.066422 30 C 10.440016 9.934937 4.284822 11.769519 11.317146 31 C 11.783414 11.149957 5.717304 13.098054 12.522033 32 H 2.764378 3.829290 4.329559 3.984058 4.796624 33 H 4.134954 4.491955 3.569592 5.466267 5.746548 34 H 2.929659 4.193970 4.643254 4.218099 5.193752 35 H 4.611335 3.835774 4.102522 5.640079 5.007130 36 H 3.451105 2.980405 5.366870 4.236269 3.844928 37 H 4.618570 4.615558 4.346250 5.583070 5.576315 38 H 4.008881 2.923675 4.889384 5.069630 4.240028 39 H 3.354217 1.083103 6.589544 3.874928 2.153705 40 H 2.155393 3.874428 8.650762 1.082575 3.415229 41 H 3.843441 2.169774 8.916942 3.402786 1.083638 42 H 3.362475 4.659180 7.063304 4.015061 5.168490 43 H 7.556572 8.312030 2.215885 8.903606 9.569492 44 H 5.545541 4.771343 8.020704 6.051686 5.330854 45 H 9.256707 9.541036 2.748161 10.629104 10.886357 46 H 7.302765 6.562514 2.669833 8.568462 7.933861 47 H 11.246558 11.159381 4.665348 12.618642 12.543256 48 H 9.723422 8.767924 4.635352 10.960617 10.105550 21 22 23 24 25 21 C 0.000000 22 C 6.825982 0.000000 23 C 4.805570 8.841413 0.000000 24 C 7.817777 2.546615 9.790189 0.000000 25 C 2.095137 7.661357 5.363766 7.992996 0.000000 26 C 8.901153 3.047158 11.101016 1.405714 9.147130 27 C 7.946231 3.779756 9.730687 1.406053 7.764523 28 C 9.939661 4.431190 12.198069 2.430423 9.970838 29 C 9.091851 4.965511 10.961061 2.429642 8.715412 30 C 10.033351 5.237179 12.143000 2.812229 9.781042 31 C 11.264928 6.646148 13.410603 4.244735 10.860348 32 H 4.844174 4.247267 4.835151 5.704961 5.984315 33 H 3.263279 3.775051 6.129268 4.566647 3.894540 34 H 2.664757 4.436236 5.178255 5.903550 4.150295 35 H 6.344371 4.894930 5.777907 4.891408 6.513204 36 H 6.043720 5.826313 4.375342 6.402810 6.509345 37 H 6.933221 4.717725 5.982698 5.394725 7.569803 38 H 3.719998 5.620570 5.130717 5.557065 3.200346 39 H 4.655642 7.256655 3.381192 7.388227 4.267238 40 H 4.673133 8.504169 2.164381 9.972548 5.992741 41 H 5.643076 9.424498 2.143325 9.825258 5.396268 42 H 1.080858 6.873353 4.870084 8.189559 3.155125 43 H 7.548800 1.079972 9.808071 2.950223 8.447024 44 H 3.138997 8.503534 5.930101 8.588290 1.080965 45 H 9.080158 2.756271 11.355693 2.165263 9.551005 46 H 7.305406 4.035948 8.816900 2.148185 7.016560 47 H 10.814492 5.096211 13.193853 3.414098 10.904240 48 H 9.397193 5.905070 11.103880 3.413267 8.790286 26 27 28 29 30 26 C 0.000000 27 C 2.419044 0.000000 28 C 1.387856 2.794509 0.000000 29 C 2.791952 1.388693 2.428576 0.000000 30 C 2.418877 2.420346 1.405713 1.404860 0.000000 31 C 3.728255 3.731111 2.459418 2.461332 1.432507 32 H 6.835835 6.143907 8.101377 7.524590 8.411194 33 H 5.677693 4.826502 6.760468 6.060944 6.932892 34 H 6.946543 6.350459 8.161945 7.659642 8.484450 35 H 6.223235 4.678150 7.160053 5.861133 7.012748 36 H 7.697472 6.359248 8.750886 7.595514 8.714489 37 H 6.547808 5.586161 7.643724 6.834314 7.777055 38 H 6.896775 5.173046 7.736807 6.243105 7.459740 39 H 8.783629 6.969154 9.661760 8.041040 9.338952 40 H 11.151585 10.212578 12.381609 11.540265 12.568294 41 H 11.211792 9.461561 12.138856 10.537250 11.839408 42 H 9.208567 8.480567 10.330564 9.685540 10.555085 43 H 2.939725 4.318724 4.275721 5.322633 5.313484 44 H 9.742609 8.211764 10.457701 9.043528 10.143186 45 H 1.085044 3.407902 2.134824 3.876847 3.395870 46 H 3.396541 1.083798 3.878212 2.152391 3.406973 47 H 2.150799 3.879143 1.084661 3.410292 2.158846 48 H 3.876685 2.150670 3.410314 1.084748 2.157825 31 32 33 34 35 31 C 0.000000 32 H 9.813125 0.000000 33 H 8.246712 3.331116 0.000000 34 H 9.848006 2.608258 1.779958 0.000000 35 H 8.254856 3.063772 4.241253 4.716996 0.000000 36 H 9.992315 2.508195 4.737915 4.557119 1.777028 37 H 9.086531 2.494550 4.894774 4.871839 1.776004 38 H 8.623150 4.046217 2.546906 3.479759 3.465250 39 H 10.485381 4.275373 4.528414 4.648973 3.489513 40 H 13.923456 4.523535 6.142057 4.686839 6.525607 41 H 12.981228 5.768814 6.602935 6.200424 5.558178 42 H 11.835436 4.761928 3.663544 2.564951 6.740439 43 H 6.652151 5.188096 4.600688 5.204239 5.956144 44 H 11.127112 6.922722 4.783529 5.202222 7.123393 45 H 4.592249 6.874558 5.908257 6.975711 6.688189 46 H 4.610843 5.565026 4.324053 5.845580 3.823790 47 H 2.677319 8.984712 7.660352 9.006715 8.178527 48 H 2.680286 8.047226 6.538993 8.186036 6.077127 36 37 38 39 40 36 H 0.000000 37 H 1.775514 0.000000 38 H 3.976679 4.817478 0.000000 39 H 3.080398 4.641470 2.458632 0.000000 40 H 5.062604 6.255684 6.040582 4.957409 0.000000 41 H 4.490280 6.262226 4.801449 2.509967 4.300026 42 H 6.268855 7.063539 4.534254 5.295044 4.250862 43 H 6.871795 5.694624 6.599590 8.312099 9.339245 44 H 7.195450 8.326413 3.727210 4.649748 6.793043 45 H 8.012447 6.757786 7.438182 9.297426 11.201152 46 H 5.523817 4.972857 4.251065 5.944406 9.447763 47 H 9.738471 8.556807 8.772478 10.722549 13.290579 48 H 7.834995 7.244361 6.318664 8.007251 11.872583 41 42 43 44 45 41 H 0.000000 42 H 6.078755 0.000000 43 H 10.464915 7.530155 0.000000 44 H 5.638139 4.170381 9.290573 0.000000 45 H 11.657715 9.265916 2.294145 10.227063 0.000000 46 H 8.437796 7.901988 4.781341 7.437696 4.298979 47 H 13.192865 11.160611 4.733316 11.398683 2.460550 48 H 10.472752 10.081111 6.341275 8.999466 4.961548 46 47 48 46 H 0.000000 47 H 4.962859 0.000000 48 H 2.486827 4.304413 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821134 0.0625688 0.0598405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5207785434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3097.4619771349 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123455.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. SCF Done: E(RB3LYP) = -1795.48334084 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0078 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 0.13409188D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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 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= 4.70D+02 1.05D+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= 1.09D+02 1.86D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.19D+00 1.80D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 7.64D-03 7.78D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.62D-05 4.32D-04. 129 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 2.19D-08 1.16D-05. 39 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 2.19D-11 4.03D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.07D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 891 with 147 vectors. Isotropic polarizability for W= 0.000000 283.21 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 -- -88.93245 -24.73655 -24.72099 -19.15603 -14.44022 Alpha occ. eigenvalues -- -14.37826 -14.34927 -14.33856 -14.33246 -10.29817 Alpha occ. eigenvalues -- -10.29411 -10.28165 -10.27085 -10.26970 -10.25372 Alpha occ. eigenvalues -- -10.25052 -10.24588 -10.23832 -10.23769 -10.22699 Alpha occ. eigenvalues -- -10.22564 -10.22558 -10.21930 -10.21911 -10.21774 Alpha occ. eigenvalues -- -10.21680 -10.21669 -10.21429 -10.21134 -10.20687 Alpha occ. eigenvalues -- -10.18633 -7.99372 -5.95750 -5.95398 -5.95106 Alpha occ. eigenvalues -- -1.24392 -1.23358 -1.09595 -1.04085 -0.98245 Alpha occ. eigenvalues -- -0.92005 -0.90413 -0.88700 -0.87854 -0.86040 Alpha occ. eigenvalues -- -0.83199 -0.81582 -0.80235 -0.77950 -0.77372 Alpha occ. eigenvalues -- -0.76910 -0.75296 -0.73467 -0.68054 -0.66160 Alpha occ. eigenvalues -- -0.64769 -0.64616 -0.64339 -0.63196 -0.61483 Alpha occ. eigenvalues -- -0.60767 -0.59616 -0.57346 -0.56325 -0.55446 Alpha occ. eigenvalues -- -0.54916 -0.54390 -0.52784 -0.52342 -0.50797 Alpha occ. eigenvalues -- -0.50303 -0.49294 -0.48421 -0.48064 -0.47255 Alpha occ. eigenvalues -- -0.47083 -0.46430 -0.46092 -0.45446 -0.45086 Alpha occ. eigenvalues -- -0.44491 -0.44229 -0.44132 -0.43715 -0.43056 Alpha occ. eigenvalues -- -0.42132 -0.41043 -0.40390 -0.39925 -0.39585 Alpha occ. eigenvalues -- -0.38468 -0.38020 -0.37570 -0.37283 -0.37090 Alpha occ. eigenvalues -- -0.36602 -0.36496 -0.35798 -0.35404 -0.34812 Alpha occ. eigenvalues -- -0.33218 -0.32686 -0.30693 -0.30356 -0.29596 Alpha occ. eigenvalues -- -0.29142 -0.28686 -0.28177 -0.27838 -0.27399 Alpha occ. eigenvalues -- -0.27191 -0.25811 -0.23463 Alpha virt. eigenvalues -- -0.06768 -0.03759 -0.02642 -0.02046 -0.01528 Alpha virt. eigenvalues -- -0.01146 -0.00321 0.03295 0.03728 0.03934 Alpha virt. eigenvalues -- 0.06593 0.07027 0.08511 0.09475 0.10356 Alpha virt. eigenvalues -- 0.10737 0.11038 0.11499 0.12212 0.12978 Alpha virt. eigenvalues -- 0.13155 0.13491 0.13674 0.14014 0.15230 Alpha virt. eigenvalues -- 0.15563 0.15854 0.16307 0.16764 0.17318 Alpha virt. eigenvalues -- 0.17664 0.18175 0.18797 0.19562 0.19902 Alpha virt. eigenvalues -- 0.20297 0.20797 0.21020 0.22378 0.23148 Alpha virt. eigenvalues -- 0.23762 0.23942 0.24630 0.25829 0.26638 Alpha virt. eigenvalues -- 0.28068 0.28962 0.29141 0.29779 0.30875 Alpha virt. eigenvalues -- 0.32004 0.32319 0.32908 0.34070 0.35245 Alpha virt. eigenvalues -- 0.36127 0.36645 0.37144 0.38616 0.40131 Alpha virt. eigenvalues -- 0.41861 0.42312 0.42695 0.43373 0.46595 Alpha virt. eigenvalues -- 0.47469 0.48319 0.49074 0.49503 0.50006 Alpha virt. eigenvalues -- 0.50582 0.50662 0.51001 0.51935 0.52730 Alpha virt. eigenvalues -- 0.52957 0.53266 0.53705 0.53935 0.55067 Alpha virt. eigenvalues -- 0.55254 0.56032 0.56145 0.56603 0.56796 Alpha virt. eigenvalues -- 0.56967 0.57690 0.57923 0.58299 0.59283 Alpha virt. eigenvalues -- 0.59539 0.59857 0.60276 0.60962 0.61382 Alpha virt. eigenvalues -- 0.62378 0.62558 0.63622 0.63917 0.64146 Alpha virt. eigenvalues -- 0.64649 0.64923 0.65160 0.66217 0.67029 Alpha virt. eigenvalues -- 0.67157 0.68124 0.69958 0.70130 0.70967 Alpha virt. eigenvalues -- 0.72022 0.72324 0.73139 0.73253 0.74013 Alpha virt. eigenvalues -- 0.75426 0.75939 0.76673 0.76888 0.77353 Alpha virt. eigenvalues -- 0.77654 0.77897 0.78254 0.79026 0.79748 Alpha virt. eigenvalues -- 0.80347 0.80770 0.80870 0.81203 0.81561 Alpha virt. eigenvalues -- 0.82168 0.83045 0.83974 0.84093 0.84715 Alpha virt. eigenvalues -- 0.85336 0.86049 0.86350 0.86758 0.86904 Alpha virt. eigenvalues -- 0.87270 0.88049 0.88341 0.88682 0.89644 Alpha virt. eigenvalues -- 0.90481 0.92003 0.92563 0.93251 0.93901 Alpha virt. eigenvalues -- 0.94078 0.95022 0.96366 0.96643 0.96923 Alpha virt. eigenvalues -- 0.97924 0.98517 0.98857 1.00202 1.00696 Alpha virt. eigenvalues -- 1.02340 1.03225 1.03914 1.05649 1.07345 Alpha virt. eigenvalues -- 1.08737 1.10268 1.11173 1.11830 1.12385 Alpha virt. eigenvalues -- 1.13951 1.14142 1.15294 1.15662 1.16515 Alpha virt. eigenvalues -- 1.17779 1.18406 1.19815 1.20334 1.21137 Alpha virt. eigenvalues -- 1.21621 1.22331 1.23853 1.24280 1.25421 Alpha virt. eigenvalues -- 1.26649 1.27586 1.28540 1.29916 1.30520 Alpha virt. eigenvalues -- 1.31632 1.32294 1.33472 1.34248 1.34930 Alpha virt. eigenvalues -- 1.35378 1.36263 1.36599 1.36754 1.37408 Alpha virt. eigenvalues -- 1.37850 1.37893 1.38465 1.39408 1.40225 Alpha virt. eigenvalues -- 1.41601 1.42429 1.42508 1.43368 1.44279 Alpha virt. eigenvalues -- 1.45021 1.46433 1.47282 1.47755 1.49147 Alpha virt. eigenvalues -- 1.50447 1.50810 1.52518 1.53491 1.55163 Alpha virt. eigenvalues -- 1.56432 1.57611 1.59315 1.61577 1.61885 Alpha virt. eigenvalues -- 1.63228 1.64534 1.66157 1.67553 1.69373 Alpha virt. eigenvalues -- 1.70863 1.71444 1.73179 1.74073 1.74592 Alpha virt. eigenvalues -- 1.75158 1.75668 1.77074 1.77303 1.78103 Alpha virt. eigenvalues -- 1.79260 1.79440 1.79692 1.80741 1.80879 Alpha virt. eigenvalues -- 1.81130 1.81784 1.83527 1.83841 1.84634 Alpha virt. eigenvalues -- 1.85880 1.86883 1.87643 1.88309 1.90046 Alpha virt. eigenvalues -- 1.90397 1.90943 1.91204 1.91946 1.92582 Alpha virt. eigenvalues -- 1.92892 1.93556 1.93849 1.94291 1.95129 Alpha virt. eigenvalues -- 1.96493 1.96871 1.96892 1.97276 1.98591 Alpha virt. eigenvalues -- 1.99101 1.99954 2.01890 2.02380 2.03819 Alpha virt. eigenvalues -- 2.04061 2.04962 2.05380 2.06382 2.06757 Alpha virt. eigenvalues -- 2.07614 2.08314 2.09220 2.09754 2.10447 Alpha virt. eigenvalues -- 2.10899 2.11562 2.13467 2.14053 2.14477 Alpha virt. eigenvalues -- 2.16309 2.16978 2.18908 2.20261 2.21266 Alpha virt. eigenvalues -- 2.22392 2.23077 2.23345 2.24035 2.24822 Alpha virt. eigenvalues -- 2.25945 2.26008 2.26652 2.27119 2.28550 Alpha virt. eigenvalues -- 2.28816 2.29790 2.29948 2.31254 2.31288 Alpha virt. eigenvalues -- 2.33696 2.34016 2.34176 2.35819 2.36255 Alpha virt. eigenvalues -- 2.37574 2.38615 2.39154 2.39798 2.40048 Alpha virt. eigenvalues -- 2.40794 2.42953 2.44042 2.44603 2.45417 Alpha virt. eigenvalues -- 2.46373 2.47396 2.47746 2.48726 2.48976 Alpha virt. eigenvalues -- 2.49388 2.50861 2.52111 2.52712 2.54064 Alpha virt. eigenvalues -- 2.55178 2.56150 2.56456 2.56767 2.57210 Alpha virt. eigenvalues -- 2.57654 2.58311 2.58761 2.59689 2.60402 Alpha virt. eigenvalues -- 2.60676 2.62765 2.63802 2.64471 2.64589 Alpha virt. eigenvalues -- 2.65789 2.67197 2.67730 2.68194 2.68525 Alpha virt. eigenvalues -- 2.70384 2.71544 2.73808 2.74027 2.74627 Alpha virt. eigenvalues -- 2.75881 2.77371 2.77990 2.78633 2.81509 Alpha virt. eigenvalues -- 2.81605 2.83331 2.83711 2.85396 2.87426 Alpha virt. eigenvalues -- 2.88050 2.89983 2.90146 2.91903 2.93206 Alpha virt. eigenvalues -- 2.95740 2.96489 3.00058 3.02831 3.03334 Alpha virt. eigenvalues -- 3.04642 3.04819 3.06901 3.09027 3.10974 Alpha virt. eigenvalues -- 3.11848 3.16888 3.17730 3.18307 3.18613 Alpha virt. eigenvalues -- 3.22547 3.24146 3.25891 3.28857 3.30214 Alpha virt. eigenvalues -- 3.33794 3.34902 3.37418 3.38899 3.44230 Alpha virt. eigenvalues -- 3.44802 3.45690 3.46213 3.48364 3.50526 Alpha virt. eigenvalues -- 3.52316 3.54094 3.55215 3.76295 3.78945 Alpha virt. eigenvalues -- 3.82145 3.94074 4.01256 4.04747 4.06260 Alpha virt. eigenvalues -- 4.06677 4.07969 4.12001 4.13170 4.13874 Alpha virt. eigenvalues -- 4.15043 4.17798 4.20996 4.26287 4.30306 Alpha virt. eigenvalues -- 4.34345 4.35101 4.39602 4.41123 4.42093 Alpha virt. eigenvalues -- 4.42559 4.46250 4.50435 4.57922 4.62108 Alpha virt. eigenvalues -- 4.62488 4.73985 4.83948 4.89301 5.27844 Alpha virt. eigenvalues -- 5.65050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.433754 -0.000071 -0.000000 0.000000 0.000072 -0.081194 2 F -0.000071 9.115469 -0.000001 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-0.000021 -0.001753 -0.001080 -0.000000 4 O 0.000230 0.282570 0.021838 0.000000 0.000004 0.000001 5 N 0.000001 -0.007726 0.000042 0.000000 -0.000001 -0.048063 6 N -0.000249 -0.000007 -0.000000 -0.000000 -0.000000 0.000000 7 N 0.000000 0.054496 0.000020 0.000000 -0.000001 0.003528 8 N 0.000000 0.000290 -0.000001 -0.000000 0.000000 -0.031393 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004481 -0.030190 -0.014769 -0.000089 -0.000101 0.000028 11 C -0.029658 0.006368 -0.000025 0.000002 0.000001 0.000009 12 C -0.000071 -0.008716 0.000589 0.000001 0.000001 0.001553 13 C 0.000046 0.000031 -0.037412 0.005738 0.003973 -0.000117 14 C 0.377499 0.000020 0.000418 0.000000 -0.000001 -0.000000 15 C -0.002241 0.000056 -0.000025 -0.000000 -0.000000 0.000001 16 C 0.000040 0.000067 0.005983 -0.032844 0.000320 0.000031 17 C -0.000002 0.000305 0.363215 -0.000130 -0.035529 -0.000011 18 C -0.000057 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000137 0.353685 0.006303 -0.000026 20 C 0.000002 -0.000071 -0.034571 0.006065 0.364345 0.000007 21 C 0.000000 0.001219 0.000000 0.000003 0.000000 0.385896 22 C -0.000054 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000005 0.003372 -0.031502 -0.035800 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000554 0.000024 -0.000000 0.000000 0.005704 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000001 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 -0.004190 -0.000211 -0.000022 0.000004 0.000000 -0.000007 33 H 0.000001 0.000624 -0.000023 -0.000000 -0.000000 -0.000088 34 H -0.000008 0.000108 -0.000040 -0.000001 -0.000000 0.002283 35 H -0.027827 -0.000180 0.000055 0.000000 -0.000000 0.000000 36 H -0.029925 -0.000054 0.000042 -0.000001 -0.000003 -0.000000 37 H 0.603152 0.000003 0.000009 -0.000000 0.000000 0.000000 38 H 0.000003 0.370986 -0.000230 -0.000000 0.000001 -0.000022 39 H 0.000009 -0.000230 0.576089 0.000011 -0.005238 0.000000 40 H -0.000000 -0.000000 0.000011 0.579153 -0.000134 0.000018 41 H 0.000000 0.000001 -0.005238 -0.000134 0.590977 -0.000000 42 H 0.000000 -0.000022 0.000000 0.000018 -0.000000 0.542061 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000021 -0.000003 -0.000000 -0.000000 -0.000144 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000003 -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 -0.032764 0.000000 -0.000047 0.000136 -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 0.000445 -0.000000 -0.000000 5 N 0.000000 0.005457 0.000000 -0.000000 0.000000 0.000000 6 N 0.004679 0.000000 -0.000016 0.017024 0.000001 -0.000002 7 N 0.000000 -0.051981 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.043055 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000606 0.000558 10 C 0.000000 0.000006 -0.000000 0.000004 0.000000 -0.000000 11 C -0.000035 0.000000 0.000000 -0.000067 0.000000 0.000000 12 C 0.000001 -0.000155 0.000000 -0.000003 -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 0.000000 -0.000000 -0.000000 15 C 0.002317 -0.000000 -0.000002 -0.000469 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000012 -0.000000 0.000000 0.000000 0.000000 18 C -0.004699 0.000000 -0.012930 -0.012605 -0.000183 -0.000183 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 0.006296 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.353066 -0.000000 0.005281 0.000659 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007064 0.000000 -0.036500 -0.037178 0.003140 0.003236 25 C 0.000000 0.398689 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002878 -0.000000 0.360768 0.005265 -0.034122 0.000630 27 C -0.000239 0.000000 0.005771 0.368537 0.000618 -0.033562 28 C 0.000082 -0.000000 -0.038458 0.000513 0.370126 0.004761 29 C 0.000003 -0.000000 0.000554 -0.038708 0.004738 0.371602 30 C -0.000000 0.000000 0.003890 0.003753 -0.039920 -0.041456 31 C -0.000000 0.000000 -0.000238 -0.000196 -0.006688 -0.006970 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000008 -0.000004 -0.000000 0.000035 0.000000 -0.000000 34 H 0.000000 0.000006 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000172 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000021 -0.000000 0.000003 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 -0.000144 -0.000000 -0.000000 0.000000 0.000000 43 H 0.541435 -0.000000 0.002422 -0.000011 -0.000001 0.000000 44 H -0.000000 0.560656 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002422 -0.000000 0.624760 -0.000156 -0.005536 0.000017 46 H -0.000011 -0.000000 -0.000156 0.563343 0.000015 -0.004974 47 H -0.000001 0.000000 -0.005536 0.000015 0.593337 -0.000161 48 H 0.000000 0.000000 0.000017 -0.004974 -0.000161 0.590629 Mulliken charges: 1 1 S 0.234815 2 F -0.308977 3 F -0.289260 4 O -0.566841 5 N -0.261239 6 N -0.438438 7 N -0.313062 8 N -0.452529 9 N -0.478747 10 C 0.253231 11 C -0.099147 12 C -0.074157 13 C 0.029347 14 C -0.310270 15 C 0.063461 16 C 0.316193 17 C -0.120689 18 C 0.261551 19 C -0.191310 20 C -0.136863 21 C 0.280715 22 C -0.338568 23 C 0.364251 24 C 0.095429 25 C 0.234968 26 C -0.125389 27 C -0.117506 28 C -0.089260 29 C -0.084681 30 C 0.107859 31 C 0.235384 32 H 0.110675 33 H 0.161272 34 H 0.134565 35 H 0.154765 36 H 0.110955 37 H 0.107817 38 H 0.330815 39 H 0.120556 40 H 0.122315 41 H 0.111960 42 H 0.137077 43 H 0.137941 44 H 0.124229 45 H 0.090421 46 H 0.134464 47 H 0.114026 48 H 0.115874 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.234815 2 F -0.308977 3 F -0.289260 4 O -0.236026 5 N -0.261239 6 N -0.438438 7 N -0.313062 8 N -0.452529 9 N -0.478747 10 C 0.253231 11 C 0.011528 12 C 0.221681 13 C 0.029347 14 C 0.063267 15 C 0.063461 16 C 0.316193 17 C -0.000133 18 C 0.261551 19 C -0.068995 20 C -0.024903 21 C 0.417792 22 C -0.200626 23 C 0.364251 24 C 0.095429 25 C 0.359197 26 C -0.034967 27 C 0.016958 28 C 0.024766 29 C 0.031193 30 C 0.107859 31 C 0.235384 APT charges: 1 1 S -0.191445 2 F -0.488480 3 F -0.584970 4 O -0.657762 5 N -0.292451 6 N -0.515258 7 N -0.326129 8 N -0.480232 9 N -0.408637 10 C 0.513532 11 C 0.055636 12 C 0.251220 13 C -0.194302 14 C -0.000893 15 C 0.382598 16 C 0.518958 17 C 0.029578 18 C 0.156300 19 C -0.194469 20 C -0.143146 21 C 0.324411 22 C -0.050889 23 C 0.681985 24 C 0.239985 25 C 0.259874 26 C -0.141555 27 C -0.158470 28 C 0.039317 29 C 0.074416 30 C -0.055368 31 C 0.274615 32 H -0.003289 33 H -0.016670 34 H 0.046034 35 H 0.044870 36 H -0.012593 37 H -0.016626 38 H 0.373390 39 H 0.090563 40 H 0.080615 41 H 0.052200 42 H 0.088466 43 H 0.084420 44 H 0.059651 45 H 0.037886 46 H 0.088654 47 H 0.040923 48 H 0.043537 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.191445 2 F -0.488480 3 F -0.584970 4 O -0.284372 5 N -0.292451 6 N -0.515258 7 N -0.326129 8 N -0.480232 9 N -0.408637 10 C 0.513532 11 C 0.052347 12 C 0.280584 13 C -0.194302 14 C 0.014757 15 C 0.382598 16 C 0.518958 17 C 0.120141 18 C 0.156300 19 C -0.113854 20 C -0.090946 21 C 0.412877 22 C 0.033531 23 C 0.681985 24 C 0.239985 25 C 0.319525 26 C -0.103669 27 C -0.069816 28 C 0.080241 29 C 0.117953 30 C -0.055368 31 C 0.274615 Electronic spatial extent (au): = 17325.8198 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2287 Y= -2.4608 Z= 3.3872 Tot= 5.9507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -240.0891 YY= -188.9362 ZZ= -170.2262 XY= -4.0967 XZ= 21.8656 YZ= -4.1843 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3386 YY= 10.8143 ZZ= 29.5243 XY= -4.0967 XZ= 21.8656 YZ= -4.1843 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -502.0866 YYY= 22.9860 ZZZ= -52.5249 XYY= 6.1744 XXY= -120.8338 XXZ= 176.9163 XZZ= -27.1527 YZZ= 17.0244 YYZ= -37.9129 XYZ= 22.5134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24409.5436 YYYY= -2809.6224 ZZZZ= -2013.6616 XXXY= -517.0015 XXXZ= 1376.8977 YYYX= 358.0681 YYYZ= 84.5625 ZZZX= 21.4117 ZZZY= 169.5150 XXYY= -3816.4828 XXZZ= -3399.5788 YYZZ= -808.6340 XXYZ= 93.8516 YYXZ= 48.3494 ZZXY= -8.7257 N-N= 3.097461977135D+03 E-N=-1.039604682926D+04 KE= 1.781651146878D+03 Exact polarizability: 410.202 28.123 181.137 -21.356 -39.215 258.305 Approx polarizability: 575.023 51.751 274.233 -56.594 -87.653 497.570 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.4068 -1.4823 -0.0008 0.0003 0.0005 0.7167 Low frequencies --- 11.3771 21.8738 24.7015 Diagonal vibrational polarizability: 41.7383613 127.5216356 40.2115853 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 -- 11.3635 21.8727 24.6992 Red. masses -- 9.1097 7.8771 3.9420 Frc consts -- 0.0007 0.0022 0.0014 IR Inten -- 0.3701 0.2429 0.0186 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.16 -0.02 -0.04 0.01 -0.11 -0.01 -0.01 -0.00 2 9 0.04 0.07 0.04 0.11 -0.01 0.02 0.00 -0.05 -0.01 3 9 -0.05 0.11 0.13 -0.08 -0.05 0.23 -0.01 0.07 -0.01 4 8 -0.00 -0.13 -0.07 -0.08 0.04 -0.13 0.01 -0.02 0.01 5 7 0.12 -0.01 -0.10 -0.01 0.01 -0.06 0.02 -0.02 0.02 6 7 -0.03 -0.05 0.00 0.02 0.04 -0.08 -0.00 -0.03 -0.00 7 7 0.13 -0.06 -0.13 -0.09 0.01 -0.09 0.04 -0.01 0.02 8 7 0.18 0.05 -0.12 -0.04 -0.02 0.02 0.04 0.00 0.02 9 7 -0.10 0.27 0.09 0.15 -0.09 0.19 -0.03 0.03 -0.02 10 6 0.01 -0.06 -0.04 -0.02 0.03 -0.09 0.00 -0.02 0.00 11 6 -0.03 -0.07 -0.01 0.02 0.03 -0.13 -0.00 -0.03 -0.01 12 6 0.08 -0.03 -0.08 0.03 0.03 -0.10 0.01 -0.03 0.01 13 6 -0.00 -0.02 0.01 -0.03 0.00 -0.01 0.00 -0.01 -0.00 14 6 -0.05 -0.10 0.02 0.04 0.07 -0.16 -0.00 -0.02 -0.02 15 6 -0.02 -0.09 -0.01 0.01 0.03 -0.11 -0.00 -0.03 -0.01 16 6 0.01 0.05 0.04 0.03 -0.01 0.04 0.00 -0.02 -0.01 17 6 -0.03 -0.05 0.01 -0.11 0.00 0.02 0.00 0.03 0.00 18 6 -0.03 -0.07 0.00 0.00 0.03 -0.05 -0.01 -0.00 0.01 19 6 -0.01 0.09 0.09 0.02 -0.03 0.13 -0.00 0.01 -0.01 20 6 -0.05 -0.00 0.06 -0.13 -0.01 0.10 0.00 0.05 -0.00 21 6 0.15 0.06 -0.10 0.02 -0.00 -0.00 0.03 -0.01 0.01 22 6 -0.02 -0.14 -0.01 -0.03 0.01 -0.06 -0.02 0.00 0.01 23 6 -0.04 0.06 0.09 -0.07 -0.03 0.15 -0.00 0.04 -0.01 24 6 -0.04 -0.01 0.01 0.03 0.01 0.00 -0.01 0.01 0.01 25 6 0.17 -0.02 -0.14 -0.11 -0.00 -0.03 0.05 -0.00 0.03 26 6 -0.03 -0.03 0.00 -0.01 0.04 0.06 -0.05 0.24 0.08 27 6 -0.06 0.07 0.04 0.10 -0.03 -0.01 0.02 -0.21 -0.07 28 6 -0.05 0.04 0.02 0.02 0.02 0.11 -0.05 0.24 0.07 29 6 -0.08 0.14 0.06 0.13 -0.06 0.03 0.01 -0.20 -0.08 30 6 -0.07 0.13 0.05 0.09 -0.03 0.10 -0.02 0.02 -0.01 31 6 -0.09 0.20 0.07 0.12 -0.06 0.15 -0.02 0.02 -0.02 32 1 -0.04 -0.04 0.00 0.03 -0.01 -0.15 -0.00 -0.03 -0.02 33 1 0.09 -0.07 -0.11 0.03 0.05 -0.16 0.01 -0.04 0.02 34 1 0.08 0.01 -0.05 0.09 0.02 -0.08 -0.01 -0.04 0.00 35 1 -0.04 -0.14 0.01 0.05 0.09 -0.14 0.00 -0.01 -0.01 36 1 -0.06 -0.08 0.01 0.05 0.08 -0.18 -0.00 -0.01 -0.02 37 1 -0.09 -0.11 0.04 0.04 0.06 -0.19 -0.01 -0.02 -0.03 38 1 0.04 -0.12 -0.10 -0.10 0.03 -0.12 0.02 -0.01 0.02 39 1 -0.04 -0.10 -0.01 -0.17 0.02 -0.02 0.01 0.04 0.01 40 1 0.00 0.14 0.11 0.07 -0.04 0.17 -0.00 -0.00 -0.02 41 1 -0.07 -0.02 0.06 -0.20 -0.01 0.12 0.00 0.08 0.00 42 1 0.15 0.10 -0.07 0.08 -0.01 0.03 0.01 -0.02 0.01 43 1 -0.01 -0.16 -0.01 -0.06 -0.01 -0.04 -0.02 0.00 0.01 44 1 0.18 -0.04 -0.16 -0.17 -0.01 -0.03 0.07 0.01 0.04 45 1 -0.02 -0.10 -0.02 -0.06 0.08 0.08 -0.06 0.42 0.15 46 1 -0.07 0.08 0.05 0.13 -0.05 -0.06 0.04 -0.37 -0.12 47 1 -0.04 0.03 0.01 -0.01 0.03 0.16 -0.08 0.42 0.13 48 1 -0.09 0.21 0.08 0.18 -0.09 0.02 0.04 -0.37 -0.14 4 5 6 A A A Frequencies -- 35.6521 36.7953 50.6635 Red. masses -- 8.8062 7.4924 8.1601 Frc consts -- 0.0066 0.0060 0.0123 IR Inten -- 0.6172 0.7888 0.1948 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.08 0.04 0.04 -0.05 0.00 -0.07 0.26 0.02 2 9 0.05 -0.30 -0.04 -0.02 0.26 0.03 -0.01 0.01 -0.03 3 9 -0.05 0.31 0.07 0.02 0.18 -0.01 -0.02 0.10 -0.01 4 8 0.02 -0.05 0.03 0.04 -0.03 -0.02 0.01 -0.09 -0.05 5 7 -0.05 -0.06 -0.03 -0.03 -0.04 0.01 0.04 -0.09 0.01 6 7 0.03 -0.02 0.02 0.02 -0.02 0.01 0.01 -0.16 -0.06 7 7 0.01 -0.06 -0.02 -0.17 -0.05 -0.03 -0.05 -0.11 -0.02 8 7 -0.12 -0.13 -0.19 -0.20 -0.22 0.03 0.15 0.03 0.23 9 7 0.02 -0.01 -0.02 0.00 0.05 0.00 -0.01 0.08 0.07 10 6 0.01 -0.06 0.02 0.04 -0.01 -0.01 0.01 -0.09 -0.05 11 6 0.03 -0.04 0.03 0.02 -0.01 0.01 0.00 -0.10 -0.05 12 6 -0.04 -0.05 0.02 0.07 0.01 -0.03 0.04 -0.10 -0.04 13 6 0.01 -0.05 0.01 0.04 0.01 -0.01 0.00 -0.07 -0.04 14 6 0.05 -0.04 0.02 0.01 -0.04 0.04 0.01 -0.09 -0.04 15 6 0.03 -0.01 0.02 0.03 -0.02 0.01 -0.01 -0.06 -0.04 16 6 0.02 -0.13 -0.01 0.01 0.15 0.01 -0.01 -0.00 -0.03 17 6 -0.02 0.14 0.04 0.07 -0.09 -0.03 0.01 -0.10 -0.04 18 6 0.02 0.03 0.02 0.03 -0.04 0.00 -0.02 0.02 -0.03 19 6 0.00 -0.03 0.01 0.00 0.21 0.01 -0.02 0.05 -0.02 20 6 -0.04 0.25 0.06 0.06 -0.04 -0.03 0.00 -0.05 -0.04 21 6 -0.12 -0.10 -0.13 -0.06 -0.14 0.05 0.16 -0.01 0.16 22 6 0.02 0.09 0.03 0.04 -0.06 -0.00 -0.07 0.26 0.01 23 6 -0.03 0.18 0.05 0.03 0.12 -0.01 -0.01 0.03 -0.02 24 6 0.02 0.02 0.01 0.03 -0.03 -0.00 -0.01 -0.02 -0.03 25 6 -0.03 -0.11 -0.12 -0.27 -0.16 -0.01 0.02 -0.03 0.12 26 6 0.03 -0.04 -0.02 0.03 0.01 0.00 -0.02 -0.07 -0.04 27 6 0.01 0.07 0.02 0.03 -0.05 -0.01 -0.01 0.01 -0.02 28 6 0.03 -0.04 -0.02 0.02 0.03 0.00 -0.01 -0.06 -0.02 29 6 0.01 0.06 0.02 0.02 -0.03 -0.01 -0.00 0.03 -0.00 30 6 0.02 0.01 -0.00 0.02 0.01 -0.00 -0.01 -0.00 0.00 31 6 0.02 -0.00 -0.01 0.01 0.03 -0.00 -0.01 0.04 0.04 32 1 0.04 -0.06 0.02 0.01 0.02 0.02 -0.00 -0.09 -0.05 33 1 -0.05 -0.03 0.07 0.06 0.07 -0.11 0.04 -0.10 -0.07 34 1 -0.09 -0.04 0.01 0.16 0.00 0.00 0.07 -0.11 -0.03 35 1 0.05 -0.03 0.03 0.01 -0.06 0.03 0.02 -0.10 -0.04 36 1 0.05 -0.05 0.02 0.00 -0.04 0.04 0.02 -0.09 -0.05 37 1 0.06 -0.04 0.02 -0.00 -0.04 0.06 0.01 -0.10 -0.04 38 1 0.04 -0.04 0.04 -0.02 -0.04 -0.07 -0.03 -0.10 -0.07 39 1 -0.03 0.20 0.06 0.09 -0.20 -0.05 0.02 -0.15 -0.05 40 1 0.01 -0.09 -0.00 -0.03 0.34 0.03 -0.03 0.11 -0.01 41 1 -0.06 0.41 0.09 0.08 -0.12 -0.05 0.00 -0.07 -0.04 42 1 -0.17 -0.10 -0.16 0.03 -0.17 0.07 0.25 0.02 0.22 43 1 0.01 0.15 0.03 0.05 -0.08 -0.01 -0.11 0.45 0.04 44 1 -0.01 -0.13 -0.14 -0.39 -0.19 -0.04 -0.03 -0.02 0.13 45 1 0.04 -0.09 -0.03 0.03 0.03 0.01 -0.02 -0.13 -0.06 46 1 -0.00 0.11 0.04 0.03 -0.08 -0.01 -0.01 0.04 -0.02 47 1 0.04 -0.09 -0.04 0.02 0.06 0.01 -0.01 -0.09 -0.02 48 1 -0.00 0.10 0.03 0.02 -0.05 -0.02 0.00 0.07 0.01 7 8 9 A A A Frequencies -- 55.6110 66.2758 72.1549 Red. masses -- 9.0090 6.1178 7.4809 Frc consts -- 0.0164 0.0158 0.0229 IR Inten -- 0.8757 0.2550 0.3327 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.12 0.01 -0.04 0.05 -0.03 0.12 -0.04 -0.04 2 9 -0.03 0.01 0.03 -0.02 0.13 0.04 -0.17 -0.00 0.03 3 9 0.01 -0.08 -0.01 -0.01 -0.02 0.03 -0.09 0.12 -0.06 4 8 -0.01 0.05 0.06 -0.02 0.01 -0.00 -0.08 -0.06 0.05 5 7 -0.03 0.05 0.02 0.07 -0.04 0.06 -0.08 -0.03 0.01 6 7 0.02 -0.13 -0.06 -0.01 -0.03 -0.04 -0.01 0.08 -0.05 7 7 0.04 0.07 0.05 0.26 0.11 0.20 0.00 -0.04 0.02 8 7 -0.09 -0.01 -0.12 -0.06 -0.17 -0.12 0.06 0.10 0.01 9 7 -0.01 0.38 0.19 0.03 -0.08 0.02 0.21 -0.06 0.16 10 6 -0.02 0.05 0.05 0.00 -0.02 -0.00 -0.08 -0.06 0.05 11 6 -0.03 0.05 0.04 -0.01 -0.04 -0.05 -0.02 -0.02 0.08 12 6 -0.04 0.05 0.05 0.04 -0.06 0.03 -0.12 -0.05 0.04 13 6 -0.02 0.05 0.04 -0.00 -0.00 0.02 -0.07 -0.10 0.03 14 6 -0.09 0.03 0.04 -0.00 0.00 -0.09 -0.07 -0.10 0.14 15 6 0.00 0.01 -0.01 -0.01 -0.04 -0.05 0.03 0.03 -0.01 16 6 -0.02 0.01 0.03 -0.01 0.06 0.03 -0.12 -0.02 0.01 17 6 -0.01 0.06 0.04 0.00 -0.06 0.01 -0.03 -0.14 0.01 18 6 0.04 -0.16 -0.09 -0.03 0.04 -0.03 0.03 0.06 -0.10 19 6 -0.01 -0.03 0.01 -0.01 0.06 0.04 -0.12 0.05 -0.02 20 6 -0.00 0.02 0.03 -0.00 -0.07 0.01 -0.03 -0.09 -0.03 21 6 -0.10 0.01 -0.08 -0.13 -0.21 -0.14 -0.04 0.05 0.00 22 6 0.04 -0.04 -0.06 -0.05 0.10 -0.02 0.10 -0.01 -0.10 23 6 -0.00 -0.03 0.01 -0.01 -0.01 0.03 -0.08 0.02 -0.03 24 6 0.06 -0.23 -0.10 -0.03 0.05 -0.01 0.04 0.07 -0.09 25 6 0.01 0.03 -0.04 0.18 0.02 0.09 0.08 0.04 0.02 26 6 0.04 -0.19 -0.07 -0.04 0.03 -0.00 0.02 0.06 -0.05 27 6 0.08 -0.25 -0.11 -0.02 0.06 -0.01 0.09 0.06 -0.09 28 6 0.03 -0.10 -0.03 -0.03 0.02 0.00 0.04 0.05 -0.01 29 6 0.07 -0.17 -0.06 -0.01 0.05 0.00 0.12 0.05 -0.05 30 6 0.04 -0.06 -0.01 -0.01 0.02 0.01 0.10 0.04 -0.01 31 6 0.02 0.16 0.09 0.01 -0.03 0.01 0.14 -0.00 0.06 32 1 -0.01 0.06 0.07 -0.01 -0.07 -0.07 0.04 0.00 0.15 33 1 -0.04 0.05 0.08 0.04 -0.07 0.02 -0.12 -0.07 0.09 34 1 -0.06 0.06 0.04 0.05 -0.08 0.02 -0.17 -0.04 0.03 35 1 -0.12 0.02 0.01 -0.00 0.03 -0.07 -0.15 -0.12 0.06 36 1 -0.11 0.04 0.09 -0.00 0.02 -0.10 -0.10 -0.17 0.22 37 1 -0.08 0.03 0.04 -0.00 -0.01 -0.12 -0.01 -0.06 0.17 38 1 0.01 0.06 0.07 0.07 0.03 0.07 -0.07 -0.06 0.05 39 1 -0.01 0.09 0.05 0.01 -0.10 -0.00 0.00 -0.20 0.02 40 1 -0.01 -0.07 0.00 -0.02 0.11 0.05 -0.16 0.12 -0.03 41 1 0.00 0.03 0.02 0.00 -0.12 0.00 0.01 -0.11 -0.04 42 1 -0.17 -0.01 -0.12 -0.30 -0.36 -0.30 -0.09 0.08 -0.01 43 1 0.06 -0.01 -0.07 -0.07 0.17 -0.00 0.14 -0.04 -0.13 44 1 0.05 0.03 -0.04 0.29 0.11 0.17 0.16 0.06 0.03 45 1 0.03 -0.19 -0.08 -0.05 0.02 -0.01 -0.02 0.07 -0.05 46 1 0.09 -0.30 -0.14 -0.01 0.08 -0.02 0.11 0.07 -0.12 47 1 0.02 -0.03 0.01 -0.03 -0.00 0.01 0.02 0.04 0.03 48 1 0.08 -0.15 -0.06 0.01 0.05 0.00 0.16 0.04 -0.05 10 11 12 A A A Frequencies -- 95.1176 120.4226 137.9902 Red. masses -- 5.8019 4.2837 7.6372 Frc consts -- 0.0309 0.0366 0.0857 IR Inten -- 2.3226 2.7324 3.7563 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.03 0.02 -0.00 0.03 0.01 -0.06 0.05 2 9 -0.02 -0.01 -0.03 0.09 -0.02 -0.07 0.09 -0.04 -0.01 3 9 -0.08 0.12 0.05 -0.00 -0.01 0.04 0.05 0.08 0.04 4 8 -0.06 0.03 -0.06 0.02 -0.08 -0.11 0.05 0.04 0.03 5 7 -0.09 -0.01 -0.05 -0.01 0.01 -0.07 -0.02 0.00 -0.00 6 7 0.06 0.06 0.07 -0.02 0.04 0.02 -0.08 0.12 0.07 7 7 0.01 0.08 0.03 0.01 0.16 0.03 -0.01 0.00 -0.00 8 7 0.01 0.09 0.03 -0.04 -0.02 0.10 -0.00 0.03 -0.01 9 7 -0.10 0.12 -0.15 0.01 0.00 0.04 0.09 0.03 0.38 10 6 -0.03 -0.02 -0.05 0.02 -0.00 -0.08 0.03 0.01 0.01 11 6 0.07 0.02 -0.04 -0.02 0.02 0.06 0.02 0.00 -0.00 12 6 -0.08 -0.01 -0.05 0.04 0.04 -0.13 -0.01 0.01 0.02 13 6 -0.02 -0.10 -0.05 0.02 0.00 -0.08 0.05 -0.03 -0.01 14 6 0.22 0.07 -0.07 -0.09 -0.16 0.20 0.17 0.09 -0.06 15 6 0.03 0.07 0.03 -0.01 0.03 0.04 -0.04 0.02 0.07 16 6 -0.02 -0.04 -0.03 0.05 -0.02 -0.06 0.07 -0.02 0.00 17 6 -0.03 -0.18 -0.06 -0.02 0.04 -0.06 0.07 -0.10 -0.02 18 6 0.05 -0.02 0.09 -0.01 0.01 0.00 -0.07 0.11 0.02 19 6 -0.04 0.04 0.00 0.05 -0.03 -0.02 0.06 0.01 0.02 20 6 -0.04 -0.14 -0.03 -0.03 0.04 -0.02 0.07 -0.10 -0.01 21 6 -0.09 -0.01 -0.05 -0.04 -0.09 -0.03 -0.02 0.02 -0.01 22 6 0.02 -0.06 0.07 0.02 -0.02 0.00 -0.01 0.04 0.02 23 6 -0.05 0.00 0.01 0.00 -0.00 0.00 0.06 -0.01 0.02 24 6 0.06 -0.05 0.08 -0.01 0.00 -0.01 -0.10 0.06 -0.06 25 6 0.06 0.14 0.08 -0.01 0.14 0.14 0.00 0.02 -0.01 26 6 0.08 -0.06 0.05 -0.01 -0.00 -0.01 -0.09 0.00 -0.11 27 6 0.03 -0.07 0.07 -0.01 -0.00 -0.01 -0.13 -0.01 -0.09 28 6 0.07 -0.05 0.01 -0.01 -0.01 -0.01 -0.10 -0.07 -0.16 29 6 0.01 -0.07 0.04 -0.01 -0.01 -0.01 -0.13 -0.09 -0.15 30 6 0.03 -0.05 0.01 -0.01 -0.01 -0.01 -0.12 -0.09 -0.17 31 6 -0.02 0.02 -0.05 -0.00 -0.00 0.01 -0.07 -0.04 -0.01 32 1 0.05 -0.04 -0.09 -0.03 0.14 0.13 -0.03 -0.06 -0.08 33 1 -0.09 0.01 -0.03 0.04 0.08 -0.20 -0.02 0.03 0.04 34 1 -0.09 -0.02 -0.06 0.12 0.04 -0.10 -0.02 0.01 0.01 35 1 0.24 0.14 -0.00 -0.11 -0.29 0.11 0.25 0.16 0.05 36 1 0.26 0.02 -0.15 -0.12 -0.20 0.26 0.23 0.09 -0.19 37 1 0.26 0.08 -0.07 -0.11 -0.12 0.33 0.16 0.07 -0.08 38 1 -0.08 0.02 -0.04 0.07 -0.08 -0.15 0.02 0.03 0.03 39 1 -0.03 -0.24 -0.08 -0.05 0.06 -0.08 0.08 -0.13 -0.03 40 1 -0.04 0.12 0.03 0.07 -0.06 -0.00 0.06 0.05 0.03 41 1 -0.05 -0.18 -0.04 -0.07 0.07 -0.00 0.06 -0.14 -0.01 42 1 -0.15 -0.07 -0.11 -0.05 -0.23 -0.10 -0.02 0.03 -0.00 43 1 0.01 -0.12 0.08 0.03 -0.04 -0.01 0.02 0.01 0.00 44 1 0.14 0.21 0.15 -0.01 0.24 0.24 0.01 0.02 -0.01 45 1 0.11 -0.04 0.05 -0.01 0.00 -0.01 -0.07 0.03 -0.10 46 1 0.02 -0.08 0.10 -0.01 -0.00 -0.01 -0.15 -0.00 -0.06 47 1 0.09 -0.04 -0.01 -0.01 -0.01 -0.01 -0.08 -0.08 -0.20 48 1 -0.02 -0.07 0.04 -0.01 -0.01 -0.01 -0.15 -0.12 -0.17 13 14 15 A A A Frequencies -- 145.2007 162.3285 190.0380 Red. masses -- 8.4092 6.4255 7.0320 Frc consts -- 0.1045 0.0998 0.1496 IR Inten -- 3.7109 1.9270 0.1024 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.05 0.01 0.05 0.05 0.10 -0.02 0.06 0.01 2 9 -0.11 0.06 0.00 -0.09 0.08 -0.01 -0.03 -0.18 -0.03 3 9 -0.06 -0.12 -0.07 -0.07 -0.10 -0.04 -0.06 0.13 -0.03 4 8 -0.08 -0.07 -0.07 -0.06 -0.05 -0.07 -0.10 0.09 -0.06 5 7 0.14 -0.03 0.04 0.03 -0.01 -0.03 0.26 0.14 0.11 6 7 -0.04 0.26 0.07 0.04 -0.12 0.06 -0.01 0.07 0.01 7 7 0.08 -0.07 0.00 0.01 0.01 -0.02 0.12 0.09 0.03 8 7 0.05 -0.13 0.01 0.01 -0.04 0.02 -0.03 -0.16 -0.02 9 7 -0.05 0.23 0.00 0.13 -0.16 0.13 0.01 -0.05 0.01 10 6 -0.03 -0.03 -0.03 -0.02 -0.02 -0.03 -0.03 0.09 -0.01 11 6 0.01 0.00 -0.00 0.04 -0.00 0.00 -0.02 0.12 0.02 12 6 0.09 -0.06 -0.03 0.03 -0.02 -0.06 0.14 0.06 -0.00 13 6 -0.07 0.04 0.01 -0.05 0.01 -0.01 -0.04 0.02 0.02 14 6 0.10 -0.02 0.02 0.22 0.05 -0.03 -0.05 0.06 0.07 15 6 -0.01 0.09 0.03 0.02 0.00 0.09 -0.02 0.11 0.01 16 6 -0.09 0.04 -0.01 -0.07 0.03 -0.02 -0.04 -0.06 -0.01 17 6 -0.09 0.15 0.03 -0.09 0.12 0.01 -0.01 -0.14 -0.02 18 6 -0.03 0.22 0.07 0.07 -0.16 0.02 0.01 -0.05 -0.00 19 6 -0.08 -0.01 -0.03 -0.07 -0.00 -0.02 -0.04 -0.05 -0.03 20 6 -0.09 0.15 0.01 -0.10 0.14 0.01 0.01 -0.21 -0.05 21 6 0.12 -0.08 0.04 0.03 -0.05 -0.01 0.18 -0.00 0.07 22 6 -0.01 0.11 0.05 0.09 -0.12 0.04 0.02 -0.10 -0.02 23 6 -0.08 0.01 -0.03 -0.08 0.01 -0.02 -0.03 -0.05 -0.03 24 6 0.00 0.11 0.04 0.03 -0.10 -0.02 0.01 -0.05 -0.01 25 6 0.02 -0.12 -0.01 0.00 -0.00 0.02 -0.06 -0.09 -0.05 26 6 0.02 -0.01 0.01 0.06 0.00 -0.05 0.01 -0.02 -0.00 27 6 0.04 0.00 0.00 -0.04 -0.04 -0.00 -0.01 -0.03 0.00 28 6 0.05 -0.16 -0.03 -0.00 0.13 -0.07 -0.01 0.03 0.00 29 6 0.07 -0.15 -0.04 -0.09 0.09 -0.03 -0.03 0.02 0.01 30 6 0.07 -0.19 -0.04 -0.06 0.15 -0.06 -0.03 0.05 0.01 31 6 0.04 -0.05 -0.02 -0.02 0.06 -0.04 -0.02 0.03 0.01 32 1 0.01 -0.01 -0.01 -0.00 -0.06 -0.06 -0.02 0.15 0.05 33 1 0.11 -0.12 -0.09 0.04 -0.03 -0.10 0.18 -0.07 -0.08 34 1 0.12 -0.07 -0.02 0.06 -0.01 -0.04 0.16 0.06 0.01 35 1 0.13 -0.02 0.06 0.34 0.09 0.10 -0.12 0.05 0.01 36 1 0.12 -0.04 -0.03 0.29 0.09 -0.20 -0.08 -0.01 0.15 37 1 0.09 -0.01 0.06 0.16 0.03 -0.02 0.01 0.09 0.10 38 1 -0.01 -0.05 -0.04 -0.03 -0.04 -0.06 -0.09 0.09 -0.03 39 1 -0.10 0.20 0.03 -0.11 0.16 0.01 0.00 -0.19 -0.02 40 1 -0.07 -0.07 -0.04 -0.06 -0.05 -0.03 -0.05 -0.03 -0.03 41 1 -0.08 0.21 0.02 -0.10 0.20 0.02 0.04 -0.29 -0.07 42 1 0.16 -0.08 0.06 0.05 -0.08 -0.02 0.27 0.00 0.11 43 1 0.00 0.04 0.04 0.11 -0.14 0.02 0.03 -0.18 -0.03 44 1 -0.04 -0.16 -0.04 -0.02 0.02 0.04 -0.21 -0.18 -0.12 45 1 0.00 0.04 0.02 0.12 -0.02 -0.05 0.02 -0.03 -0.01 46 1 0.04 0.05 0.01 -0.06 -0.09 0.03 -0.01 -0.05 0.01 47 1 0.06 -0.22 -0.04 0.02 0.18 -0.10 -0.01 0.06 0.00 48 1 0.09 -0.20 -0.05 -0.15 0.12 -0.02 -0.04 0.04 0.01 16 17 18 A A A Frequencies -- 207.2032 216.0609 234.5573 Red. masses -- 6.5969 4.8447 3.1293 Frc consts -- 0.1669 0.1333 0.1014 IR Inten -- 3.1092 2.4815 0.3402 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.04 -0.01 0.08 0.02 0.04 -0.06 0.05 -0.08 2 9 -0.14 -0.07 0.18 0.03 0.01 -0.00 -0.03 0.09 0.08 3 9 0.08 0.07 -0.15 0.02 0.00 0.00 0.05 0.05 -0.02 4 8 -0.09 -0.11 -0.07 0.01 -0.04 0.01 -0.03 0.01 -0.02 5 7 0.03 0.07 -0.15 0.01 -0.00 -0.00 -0.03 -0.05 -0.02 6 7 0.01 -0.07 -0.02 -0.12 0.05 -0.03 0.01 0.12 -0.03 7 7 -0.04 0.19 -0.10 0.00 0.00 -0.00 -0.01 -0.05 -0.01 8 7 -0.04 0.00 0.06 0.00 -0.01 0.01 0.03 0.00 0.01 9 7 -0.01 0.02 0.00 -0.13 -0.04 -0.13 -0.02 -0.04 0.02 10 6 0.02 -0.03 0.04 -0.01 -0.01 0.01 0.00 -0.01 -0.01 11 6 0.02 -0.05 -0.01 -0.02 -0.00 0.04 0.03 0.03 -0.02 12 6 0.10 0.10 -0.11 0.01 0.00 -0.00 -0.00 -0.03 -0.01 13 6 -0.00 -0.05 0.18 0.01 -0.00 -0.00 0.02 -0.04 0.04 14 6 -0.00 0.04 -0.09 0.19 0.03 0.03 0.07 -0.05 0.05 15 6 0.02 -0.09 -0.02 -0.06 0.04 0.07 0.00 0.12 -0.05 16 6 -0.04 -0.07 0.14 0.01 -0.00 0.00 0.02 -0.06 0.04 17 6 0.07 -0.02 0.16 0.01 0.01 -0.00 0.04 0.01 0.04 18 6 -0.01 0.02 -0.00 -0.07 0.01 -0.13 0.00 -0.01 -0.01 19 6 -0.03 -0.07 0.02 0.01 -0.00 0.00 0.04 -0.12 -0.00 20 6 0.11 0.02 0.07 0.01 0.01 0.00 0.04 0.06 0.03 21 6 0.03 -0.04 -0.07 0.01 -0.01 0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.07 0.01 0.06 -0.02 -0.12 -0.02 -0.09 -0.03 23 6 0.06 -0.00 -0.00 0.02 0.00 0.00 0.05 -0.02 0.01 24 6 -0.01 0.03 0.00 -0.08 -0.03 -0.15 0.01 -0.04 0.01 25 6 -0.08 0.15 0.04 0.00 -0.00 0.01 0.03 -0.02 0.01 26 6 -0.01 0.01 0.00 -0.16 -0.07 -0.03 0.00 -0.03 0.01 27 6 -0.00 0.02 -0.00 0.02 -0.01 -0.13 -0.02 -0.04 0.01 28 6 -0.00 -0.02 0.00 -0.11 -0.02 0.14 -0.02 0.01 0.00 29 6 0.01 -0.01 -0.00 0.08 0.03 0.03 -0.04 0.00 0.00 30 6 0.00 -0.03 -0.00 -0.00 0.03 0.16 -0.05 0.03 0.01 31 6 0.00 -0.02 0.00 -0.01 -0.00 0.15 -0.05 0.02 0.01 32 1 0.01 -0.08 -0.03 -0.06 -0.05 -0.02 0.07 0.03 0.02 33 1 0.10 0.13 -0.19 0.01 0.00 -0.02 -0.01 0.01 -0.01 34 1 0.16 0.19 -0.04 0.02 0.01 0.01 0.01 -0.03 -0.00 35 1 0.12 0.03 0.01 0.39 0.03 0.21 -0.27 0.12 -0.16 36 1 0.02 0.21 -0.20 0.29 0.10 -0.22 0.00 -0.47 0.33 37 1 -0.15 -0.03 -0.14 0.07 0.00 0.08 0.52 0.12 0.06 38 1 -0.05 -0.11 -0.12 0.02 -0.04 -0.01 -0.02 0.01 0.01 39 1 0.12 -0.02 0.21 0.02 0.01 0.00 0.05 0.05 0.07 40 1 -0.09 -0.09 -0.04 0.01 -0.01 0.00 0.02 -0.14 -0.02 41 1 0.17 0.07 0.05 0.01 0.02 0.00 0.04 0.16 0.05 42 1 0.08 -0.16 -0.10 0.01 -0.01 -0.00 -0.03 -0.02 -0.01 43 1 -0.03 0.15 0.02 0.13 -0.04 -0.18 -0.02 -0.19 -0.03 44 1 -0.14 0.23 0.12 -0.00 0.00 0.01 0.06 -0.00 0.02 45 1 -0.02 0.01 0.00 -0.27 -0.11 -0.05 0.01 -0.03 0.01 46 1 -0.00 0.03 -0.00 0.07 0.00 -0.22 -0.03 -0.06 0.02 47 1 -0.01 -0.03 0.00 -0.17 -0.04 0.23 -0.01 0.03 -0.01 48 1 0.02 -0.02 -0.01 0.20 0.05 0.04 -0.05 0.01 0.01 19 20 21 A A A Frequencies -- 240.0648 249.8630 279.0031 Red. masses -- 7.1690 1.3763 7.5232 Frc consts -- 0.2434 0.0506 0.3450 IR Inten -- 0.3331 0.2422 0.3622 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.04 -0.05 0.05 -0.02 0.04 -0.11 -0.07 0.09 2 9 0.03 -0.27 0.01 0.01 -0.01 -0.02 0.07 0.01 -0.00 3 9 0.09 -0.20 -0.08 -0.02 -0.02 0.00 0.04 0.02 -0.02 4 8 -0.03 -0.04 -0.03 0.00 0.01 0.01 -0.02 -0.08 -0.00 5 7 -0.03 -0.03 -0.03 0.02 0.02 -0.02 -0.03 -0.05 -0.04 6 7 0.01 0.09 -0.02 -0.00 -0.05 0.01 -0.14 0.17 0.12 7 7 -0.01 -0.01 -0.01 -0.00 0.03 -0.01 -0.01 -0.04 -0.02 8 7 0.01 0.00 0.01 -0.01 -0.01 0.01 0.03 -0.01 0.02 9 7 -0.01 -0.03 0.01 -0.02 0.00 -0.00 0.17 -0.08 -0.12 10 6 -0.00 -0.02 -0.01 -0.00 -0.00 0.01 -0.03 -0.02 0.02 11 6 0.02 0.01 -0.01 0.00 -0.02 0.01 -0.09 -0.02 0.02 12 6 -0.01 -0.02 -0.02 0.01 0.01 -0.01 0.00 -0.02 -0.02 13 6 -0.00 0.03 0.06 -0.00 -0.00 -0.01 -0.01 0.02 0.01 14 6 0.06 -0.05 0.04 -0.02 0.04 -0.04 -0.12 0.11 -0.09 15 6 0.00 0.08 -0.03 0.01 -0.04 0.02 -0.11 0.02 0.08 16 6 -0.02 0.15 0.08 -0.01 0.01 -0.01 0.01 -0.00 0.01 17 6 0.03 0.01 0.05 -0.01 0.00 -0.01 0.02 0.00 0.00 18 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.08 0.10 0.07 19 6 -0.07 0.45 0.11 -0.01 0.02 -0.00 0.02 -0.02 0.01 20 6 0.05 -0.01 0.02 -0.02 0.00 -0.01 0.03 -0.02 -0.00 21 6 -0.02 -0.03 -0.02 0.01 -0.00 -0.01 -0.01 -0.05 -0.02 22 6 -0.02 -0.07 -0.02 0.02 0.04 0.01 -0.11 0.09 0.08 23 6 0.01 0.17 0.04 -0.02 0.01 -0.00 0.04 -0.01 0.01 24 6 0.01 -0.03 0.01 -0.01 0.01 -0.01 0.01 -0.11 -0.04 25 6 0.01 0.01 0.01 -0.01 0.01 0.00 0.03 -0.00 0.02 26 6 0.01 -0.02 0.00 -0.02 0.00 0.00 0.07 -0.16 -0.12 27 6 -0.01 -0.03 0.01 -0.01 0.01 -0.01 0.10 -0.17 -0.07 28 6 -0.00 0.01 -0.00 -0.01 -0.01 0.01 0.06 0.04 -0.05 29 6 -0.03 0.00 0.00 0.00 -0.00 0.00 0.09 0.02 -0.01 30 6 -0.02 0.02 0.00 -0.00 -0.01 0.01 0.09 0.23 0.01 31 6 -0.03 0.02 -0.00 -0.01 -0.01 0.02 0.12 0.23 -0.00 32 1 0.04 0.00 0.00 0.00 -0.04 -0.01 -0.10 -0.06 -0.03 33 1 -0.02 0.00 0.01 0.01 -0.00 -0.02 0.00 0.01 -0.06 34 1 -0.03 -0.03 -0.02 0.01 0.03 -0.00 0.04 -0.00 0.00 35 1 -0.05 -0.01 -0.04 -0.45 0.34 -0.26 -0.22 0.24 -0.10 36 1 0.05 -0.23 0.12 -0.12 -0.36 0.31 -0.15 0.11 -0.01 37 1 0.23 0.03 0.08 0.51 0.19 -0.21 -0.04 0.09 -0.25 38 1 -0.02 -0.03 -0.04 -0.01 0.00 0.01 0.03 -0.08 -0.02 39 1 0.07 -0.11 0.04 -0.02 -0.00 -0.02 0.03 -0.00 0.01 40 1 -0.10 0.50 0.10 -0.01 0.02 0.00 0.00 -0.02 0.00 41 1 0.10 -0.24 -0.03 -0.02 -0.00 -0.01 0.02 -0.03 0.00 42 1 -0.03 -0.04 -0.03 0.03 -0.02 -0.01 -0.02 -0.06 -0.03 43 1 -0.02 -0.14 -0.01 0.03 0.09 -0.00 -0.10 0.04 0.07 44 1 0.03 0.03 0.04 -0.03 0.02 0.01 0.05 0.02 0.04 45 1 0.02 -0.02 0.00 -0.03 -0.01 -0.00 0.12 -0.26 -0.15 46 1 -0.02 -0.04 0.02 -0.00 0.01 -0.02 0.14 -0.23 -0.14 47 1 0.00 0.02 -0.01 -0.02 -0.02 0.02 0.03 0.04 -0.01 48 1 -0.04 0.01 0.00 0.02 -0.00 0.00 0.05 0.02 -0.02 22 23 24 A A A Frequencies -- 284.7384 291.1896 305.2079 Red. masses -- 6.7760 4.3548 8.3539 Frc consts -- 0.3237 0.2176 0.4585 IR Inten -- 0.4386 0.0802 2.7460 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 -0.06 -0.08 -0.09 -0.08 -0.06 -0.03 0.06 -0.06 2 9 -0.05 -0.00 0.00 -0.05 -0.00 -0.01 -0.23 -0.05 0.00 3 9 -0.03 -0.02 0.01 -0.04 -0.02 0.03 -0.10 -0.03 0.16 4 8 -0.01 0.08 -0.03 0.08 0.01 0.08 0.40 -0.11 0.23 5 7 -0.01 -0.00 0.00 0.07 0.12 0.05 0.05 -0.03 -0.16 6 7 0.11 0.09 -0.02 -0.00 -0.07 -0.03 -0.00 0.14 -0.01 7 7 -0.00 -0.01 0.00 0.01 0.12 0.02 -0.01 0.06 -0.12 8 7 0.00 0.01 -0.01 -0.07 0.01 -0.02 0.03 -0.06 0.08 9 7 -0.11 -0.16 0.06 0.06 -0.01 -0.03 -0.01 -0.01 0.01 10 6 0.04 0.02 -0.02 0.01 -0.01 0.02 0.08 -0.02 0.07 11 6 0.09 0.03 -0.03 0.01 -0.05 -0.00 0.00 -0.00 0.04 12 6 -0.00 -0.00 0.00 -0.01 0.04 0.04 0.01 0.01 0.01 13 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.04 0.04 -0.01 14 6 -0.07 -0.03 0.00 0.23 -0.16 0.10 -0.05 0.11 -0.05 15 6 0.12 -0.00 -0.07 -0.01 -0.06 -0.02 0.01 0.08 -0.02 16 6 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.01 -0.05 17 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 18 6 0.06 0.14 0.03 -0.03 0.02 0.01 0.01 0.02 -0.01 19 6 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 -0.06 20 6 -0.02 0.01 -0.00 -0.02 0.01 -0.00 -0.03 -0.04 -0.03 21 6 -0.00 0.01 0.00 0.02 0.09 0.03 0.08 -0.12 -0.06 22 6 0.05 0.28 0.04 -0.11 0.12 0.02 0.01 -0.10 -0.03 23 6 -0.03 0.00 -0.01 -0.03 0.00 -0.01 -0.06 -0.02 -0.03 24 6 0.05 -0.08 0.02 -0.00 -0.02 -0.01 0.01 -0.01 0.01 25 6 0.00 -0.00 -0.01 -0.07 0.03 -0.03 -0.03 0.06 0.04 26 6 0.04 -0.18 0.02 0.01 -0.04 -0.04 0.01 -0.01 0.01 27 6 -0.04 -0.18 0.00 0.03 -0.03 -0.02 -0.01 -0.01 0.01 28 6 -0.03 -0.00 0.04 0.01 0.01 -0.02 0.00 -0.00 0.00 29 6 -0.11 -0.04 0.01 0.03 0.00 -0.01 -0.02 -0.00 0.00 30 6 -0.16 0.12 0.08 0.03 0.06 -0.01 -0.02 0.00 0.00 31 6 -0.19 0.11 0.08 0.04 0.06 -0.01 -0.02 0.00 0.00 32 1 0.11 0.07 0.02 0.00 -0.06 -0.01 0.04 -0.05 0.05 33 1 -0.00 0.01 0.04 0.01 -0.02 0.08 0.01 -0.03 0.13 34 1 -0.02 -0.03 -0.02 -0.06 0.07 0.03 -0.14 0.09 -0.01 35 1 0.04 -0.20 -0.00 0.21 -0.13 0.10 -0.06 0.18 -0.02 36 1 -0.09 0.17 -0.02 0.29 -0.44 0.04 -0.07 0.20 -0.04 37 1 -0.29 -0.10 0.04 0.42 -0.04 0.27 -0.08 0.06 -0.18 38 1 -0.04 0.08 0.01 0.05 -0.00 0.04 0.34 -0.14 0.00 39 1 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.01 -0.03 40 1 0.00 0.02 -0.00 0.00 -0.00 -0.01 0.03 0.01 -0.04 41 1 -0.01 0.02 -0.00 -0.02 0.02 -0.00 0.01 -0.05 -0.05 42 1 -0.01 0.01 0.00 0.05 0.11 0.05 0.14 -0.24 -0.09 43 1 0.03 0.38 0.06 -0.16 0.21 0.06 0.02 -0.22 -0.04 44 1 0.01 -0.01 -0.01 -0.13 -0.01 -0.06 -0.08 0.14 0.13 45 1 0.05 -0.29 -0.02 0.03 -0.07 -0.05 0.01 0.00 0.01 46 1 -0.07 -0.28 0.05 0.04 -0.05 -0.04 -0.01 -0.02 0.02 47 1 0.01 0.03 -0.03 0.01 -0.00 -0.01 0.01 0.01 -0.01 48 1 -0.11 -0.05 0.01 0.02 -0.00 -0.01 -0.02 -0.00 0.00 25 26 27 A A A Frequencies -- 322.4325 345.1239 366.1628 Red. masses -- 7.5137 7.7913 5.2855 Frc consts -- 0.4602 0.5468 0.4175 IR Inten -- 1.3292 5.6628 2.4076 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.04 0.09 -0.01 -0.00 -0.02 -0.00 -0.04 -0.03 2 9 -0.24 -0.07 0.09 0.25 0.07 -0.06 0.02 -0.05 -0.00 3 9 0.02 -0.02 0.14 -0.05 0.02 -0.23 -0.08 0.09 -0.10 4 8 -0.03 0.39 -0.08 -0.01 0.26 0.25 0.12 -0.05 -0.05 5 7 -0.03 -0.11 -0.11 0.05 -0.07 -0.20 -0.11 -0.10 0.00 6 7 -0.04 -0.08 0.04 0.00 -0.00 -0.01 0.02 -0.08 -0.02 7 7 -0.02 -0.07 -0.08 -0.01 0.03 -0.17 -0.04 -0.13 0.02 8 7 0.08 -0.03 0.04 0.07 -0.08 0.07 0.04 0.04 -0.00 9 7 0.03 0.02 -0.04 0.00 -0.00 0.00 -0.00 0.01 0.00 10 6 0.08 0.10 -0.12 -0.04 -0.01 0.10 0.07 0.09 -0.02 11 6 0.02 0.08 -0.08 -0.00 -0.01 0.03 -0.01 0.07 0.02 12 6 -0.00 -0.05 -0.04 -0.02 -0.04 0.04 0.13 0.07 -0.03 13 6 0.06 0.04 0.01 -0.05 -0.04 0.01 -0.03 0.24 0.07 14 6 -0.00 -0.10 0.07 0.02 -0.04 0.06 0.07 0.04 0.07 15 6 -0.03 -0.04 0.05 0.00 0.00 -0.01 0.00 0.01 0.00 16 6 0.03 0.01 0.01 -0.04 -0.02 0.01 -0.03 0.09 0.03 17 6 0.03 0.02 0.01 -0.06 -0.02 0.03 -0.07 0.14 0.07 18 6 -0.03 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.02 -0.01 19 6 0.06 0.03 -0.04 -0.10 -0.02 0.10 -0.04 -0.05 0.03 20 6 0.04 -0.01 -0.03 -0.07 -0.01 0.10 -0.02 -0.21 0.03 21 6 0.03 -0.11 -0.05 0.11 -0.16 -0.10 -0.09 -0.03 -0.01 22 6 -0.02 0.02 0.03 -0.01 0.01 -0.00 -0.02 0.07 0.01 23 6 0.05 0.01 -0.02 -0.10 -0.02 0.06 -0.07 -0.13 0.01 24 6 -0.04 0.01 -0.05 0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 0.04 -0.01 0.01 -0.01 0.05 0.03 0.07 -0.03 0.02 26 6 -0.05 0.01 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 6 0.01 0.02 -0.05 0.00 -0.00 0.00 -0.00 0.01 -0.00 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 29 6 0.05 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 31 6 0.06 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 32 1 -0.10 0.22 -0.09 0.02 -0.02 0.04 -0.03 0.11 0.02 33 1 -0.02 -0.03 0.12 -0.01 -0.11 0.06 0.10 0.27 -0.19 34 1 -0.14 -0.12 -0.12 -0.12 0.16 0.09 0.34 -0.00 0.02 35 1 0.00 -0.22 -0.00 0.11 -0.11 0.10 0.04 0.08 0.06 36 1 -0.01 -0.16 0.10 0.05 0.01 -0.02 0.09 -0.09 0.07 37 1 -0.01 -0.05 0.22 -0.07 -0.06 0.12 0.19 0.10 0.12 38 1 -0.17 0.39 0.10 -0.23 0.22 0.26 0.20 -0.04 -0.10 39 1 0.04 0.05 0.03 -0.09 0.00 0.01 -0.11 0.19 0.05 40 1 0.05 0.04 -0.05 -0.07 -0.00 0.14 0.01 -0.08 0.07 41 1 0.07 -0.02 -0.05 -0.11 -0.01 0.11 0.01 -0.34 0.01 42 1 0.03 -0.16 -0.08 0.18 -0.29 -0.13 -0.16 -0.01 -0.03 43 1 -0.02 0.07 0.03 -0.02 0.01 0.00 -0.05 0.14 0.03 44 1 0.06 0.04 0.06 -0.06 0.14 0.13 0.17 -0.01 0.03 45 1 -0.07 0.00 -0.05 0.01 -0.00 0.00 -0.01 -0.00 -0.00 46 1 0.04 0.05 -0.10 -0.00 -0.00 0.01 -0.00 0.01 0.00 47 1 -0.05 -0.02 0.04 0.00 0.00 -0.00 -0.00 0.01 0.00 48 1 0.07 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 390.0691 404.2919 410.0516 Red. masses -- 6.3795 5.0974 3.0090 Frc consts -- 0.5719 0.4909 0.2981 IR Inten -- 0.8560 3.6787 0.0552 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.04 0.09 -0.07 -0.05 -0.05 0.00 0.01 0.01 2 9 -0.02 0.00 0.06 -0.01 0.01 -0.00 0.00 -0.00 0.00 3 9 -0.05 0.00 -0.20 -0.03 -0.07 -0.06 0.00 0.01 0.00 4 8 0.24 0.07 -0.06 0.07 0.00 -0.04 0.00 -0.00 0.00 5 7 -0.01 0.05 0.09 -0.02 -0.03 0.02 0.00 0.00 -0.00 6 7 0.00 0.09 0.07 0.06 -0.09 -0.01 -0.01 0.01 0.00 7 7 0.00 0.03 0.07 0.01 -0.06 0.03 0.00 0.01 -0.00 8 7 -0.05 0.04 -0.04 0.03 -0.01 -0.00 -0.00 -0.00 -0.00 9 7 -0.00 -0.01 -0.02 -0.00 0.01 -0.01 0.00 0.01 0.00 10 6 0.13 0.01 -0.12 0.06 0.05 -0.01 -0.00 -0.00 -0.00 11 6 0.08 -0.05 -0.16 0.04 0.16 0.12 -0.00 -0.01 -0.01 12 6 0.03 -0.00 -0.04 0.06 0.05 -0.04 -0.01 -0.01 0.00 13 6 0.05 -0.08 -0.01 0.06 -0.17 -0.03 -0.00 0.01 0.00 14 6 -0.07 -0.17 -0.14 -0.01 0.23 0.14 -0.00 -0.02 -0.01 15 6 0.01 -0.03 -0.00 0.04 0.05 0.02 -0.01 0.00 -0.00 16 6 0.02 -0.04 0.03 0.02 -0.09 -0.03 -0.00 0.01 0.00 17 6 -0.05 -0.08 0.04 0.02 -0.20 -0.02 -0.00 0.01 0.00 18 6 0.01 0.03 0.04 0.01 -0.04 0.02 0.00 -0.01 -0.00 19 6 -0.04 -0.01 0.09 -0.01 0.01 0.01 0.00 -0.00 0.00 20 6 -0.08 0.02 0.14 -0.05 0.16 0.06 0.00 -0.01 -0.00 21 6 -0.04 0.10 0.04 -0.02 -0.02 0.02 0.00 0.00 -0.00 22 6 0.04 -0.12 0.03 -0.06 0.06 0.04 0.01 -0.01 -0.00 23 6 -0.11 0.00 0.10 -0.07 0.11 0.04 0.00 -0.01 0.00 24 6 -0.03 0.03 -0.04 -0.03 0.00 -0.05 0.00 0.01 0.01 25 6 -0.02 -0.00 -0.03 0.04 -0.04 0.01 -0.00 0.00 -0.00 26 6 -0.04 -0.00 -0.04 -0.04 -0.01 -0.04 0.04 -0.19 -0.06 27 6 -0.00 -0.00 -0.06 -0.01 0.05 -0.04 -0.03 0.20 0.08 28 6 -0.03 -0.03 -0.00 -0.04 0.03 0.01 -0.03 0.20 0.07 29 6 0.02 0.00 -0.02 0.02 -0.01 -0.03 0.03 -0.20 -0.07 30 6 0.00 0.02 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.00 31 6 0.02 0.02 0.05 0.03 -0.02 0.03 0.00 -0.01 -0.01 32 1 0.02 -0.01 -0.19 0.04 0.23 0.15 -0.00 -0.02 -0.01 33 1 0.01 0.04 0.02 0.05 0.12 -0.16 -0.01 -0.02 0.02 34 1 0.02 -0.11 -0.09 0.20 0.00 -0.01 -0.03 -0.01 -0.01 35 1 -0.12 -0.30 -0.26 -0.01 0.26 0.16 -0.00 -0.02 -0.02 36 1 -0.14 -0.12 -0.01 -0.02 0.27 0.14 -0.00 -0.02 -0.01 37 1 -0.13 -0.18 -0.09 -0.03 0.20 0.07 -0.00 -0.02 -0.01 38 1 0.19 0.06 -0.04 0.02 -0.01 -0.09 0.00 -0.00 0.00 39 1 -0.10 -0.09 -0.02 0.01 -0.31 -0.06 -0.00 0.02 0.00 40 1 0.05 -0.01 0.18 0.03 -0.02 0.04 -0.00 0.00 0.00 41 1 -0.12 0.06 0.16 -0.06 0.26 0.08 0.00 -0.02 -0.00 42 1 -0.05 0.17 0.07 -0.04 -0.00 0.01 0.01 0.00 0.00 43 1 0.06 -0.22 0.01 -0.12 0.14 0.09 0.00 0.03 -0.00 44 1 -0.02 -0.06 -0.08 0.07 -0.04 -0.00 -0.01 0.00 -0.00 45 1 -0.07 -0.01 -0.04 -0.07 -0.05 -0.06 0.08 -0.44 -0.15 46 1 0.02 -0.01 -0.09 -0.00 0.09 -0.06 -0.07 0.40 0.15 47 1 -0.04 -0.06 0.02 -0.06 0.04 0.05 -0.06 0.41 0.14 48 1 0.06 -0.01 -0.03 0.06 -0.02 -0.04 0.07 -0.43 -0.15 31 32 33 A A A Frequencies -- 430.7608 443.0669 465.6724 Red. masses -- 2.8641 4.8854 5.6624 Frc consts -- 0.3131 0.5651 0.7235 IR Inten -- 2.7760 0.0835 0.8200 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.03 0.00 -0.07 0.00 -0.03 0.03 0.03 -0.00 2 9 0.01 -0.00 -0.05 0.02 0.02 -0.01 -0.01 -0.01 0.01 3 9 -0.06 -0.03 0.07 0.00 0.03 0.01 0.02 -0.00 -0.02 4 8 -0.07 0.05 0.08 -0.06 -0.07 -0.03 0.02 0.02 -0.02 5 7 -0.05 -0.03 0.01 0.03 0.02 -0.02 -0.00 -0.00 0.00 6 7 0.03 0.03 0.03 0.18 -0.06 0.08 -0.06 -0.12 -0.08 7 7 -0.02 -0.03 0.01 0.01 0.03 -0.02 0.00 -0.01 0.00 8 7 0.01 0.04 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.00 9 7 -0.01 -0.02 -0.01 -0.04 -0.05 -0.04 0.05 -0.12 -0.03 10 6 0.02 -0.03 0.09 -0.01 -0.01 0.02 -0.00 0.03 -0.03 11 6 0.04 -0.07 -0.01 0.10 0.03 0.02 -0.07 0.02 0.03 12 6 0.19 0.10 0.01 -0.11 -0.05 0.04 -0.01 -0.00 -0.02 13 6 0.01 -0.01 0.04 -0.01 0.02 0.00 -0.00 0.03 -0.01 14 6 -0.00 -0.07 -0.04 -0.01 0.04 0.03 0.02 0.05 0.04 15 6 0.04 -0.04 -0.01 0.12 0.01 -0.01 -0.05 -0.06 -0.00 16 6 -0.03 -0.01 -0.02 -0.00 0.01 -0.01 0.01 0.03 0.01 17 6 0.03 -0.03 0.02 -0.02 0.12 0.02 0.00 -0.06 -0.03 18 6 0.01 0.02 0.04 0.10 0.00 0.14 -0.06 0.05 -0.06 19 6 -0.02 0.01 -0.07 -0.00 0.02 0.00 0.01 -0.03 0.02 20 6 0.02 0.03 -0.04 0.02 -0.08 -0.02 -0.02 0.03 0.02 21 6 -0.05 0.01 -0.01 0.03 -0.01 -0.00 -0.00 -0.01 0.00 22 6 0.01 -0.08 0.02 0.02 -0.09 0.14 0.02 -0.10 -0.10 23 6 -0.02 0.03 -0.07 0.02 -0.07 -0.02 -0.00 0.03 0.03 24 6 -0.02 0.05 -0.01 -0.05 0.14 -0.08 -0.04 0.26 0.15 25 6 0.02 0.01 -0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 26 6 -0.02 -0.01 -0.03 -0.09 0.01 -0.09 0.03 0.03 0.06 27 6 -0.00 0.01 -0.03 -0.02 0.05 -0.15 0.00 0.02 0.09 28 6 -0.01 -0.02 -0.01 -0.05 -0.07 -0.02 0.06 -0.18 -0.06 29 6 0.01 -0.02 -0.03 0.05 -0.03 -0.10 0.01 -0.20 -0.02 30 6 -0.00 0.02 0.01 -0.01 0.03 0.03 -0.01 0.07 0.02 31 6 0.00 0.04 0.04 0.01 0.07 0.16 -0.07 0.33 0.04 32 1 0.06 -0.10 -0.01 0.15 0.01 0.06 -0.10 0.05 0.02 33 1 0.18 0.28 -0.41 -0.10 -0.16 0.30 -0.01 -0.01 0.01 34 1 0.57 0.20 0.20 -0.35 -0.07 -0.06 -0.04 -0.03 -0.04 35 1 -0.00 -0.10 -0.05 -0.04 -0.01 -0.02 0.04 0.11 0.10 36 1 -0.02 -0.03 -0.02 -0.05 0.10 0.09 0.06 -0.02 -0.02 37 1 -0.04 -0.09 -0.05 -0.06 0.01 -0.01 0.09 0.07 0.05 38 1 -0.18 0.03 0.08 0.02 -0.06 -0.03 0.02 0.02 -0.03 39 1 0.05 -0.06 0.03 -0.04 0.23 0.04 0.01 -0.14 -0.05 40 1 -0.05 -0.01 -0.11 -0.02 0.11 0.01 0.04 -0.11 0.02 41 1 0.10 0.05 -0.07 0.02 -0.10 -0.03 -0.04 0.02 0.03 42 1 -0.08 0.03 -0.01 0.05 -0.04 -0.01 -0.00 -0.01 -0.00 43 1 0.00 -0.13 0.03 -0.09 -0.11 0.23 0.07 -0.07 -0.14 44 1 0.07 0.01 -0.00 -0.05 0.01 0.01 0.01 -0.01 0.00 45 1 -0.04 -0.04 -0.04 -0.17 -0.07 -0.13 0.10 -0.12 0.01 46 1 0.01 -0.01 -0.05 0.02 -0.00 -0.21 0.02 -0.14 0.06 47 1 -0.02 -0.06 -0.00 -0.07 -0.18 -0.01 0.12 -0.40 -0.16 48 1 0.04 -0.06 -0.04 0.16 -0.11 -0.12 0.01 -0.44 -0.11 34 35 36 A A A Frequencies -- 483.0760 518.7456 532.0617 Red. masses -- 3.2770 6.7593 4.9339 Frc consts -- 0.4506 1.0717 0.8229 IR Inten -- 4.8687 3.9298 18.2513 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.02 -0.01 2 9 0.02 -0.04 -0.01 0.23 0.00 0.24 -0.01 -0.03 0.12 3 9 0.01 -0.01 0.00 -0.18 -0.04 0.03 0.17 0.03 0.01 4 8 -0.01 -0.03 -0.00 0.08 0.00 -0.04 0.10 0.04 0.14 5 7 0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.02 6 7 0.04 0.00 0.03 -0.01 -0.02 -0.02 0.05 -0.05 0.04 7 7 -0.01 -0.00 -0.02 0.01 0.00 0.00 0.01 -0.01 0.03 8 7 0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.02 9 7 -0.02 0.00 0.00 0.01 -0.00 -0.00 -0.05 -0.02 0.01 10 6 -0.02 0.03 0.01 0.02 0.03 -0.05 -0.17 -0.03 -0.06 11 6 -0.01 0.00 -0.04 0.01 0.05 -0.03 -0.09 0.02 -0.04 12 6 -0.03 -0.01 0.04 -0.05 -0.03 -0.01 0.02 -0.02 -0.15 13 6 -0.04 0.20 0.04 -0.05 -0.04 0.12 -0.17 -0.02 -0.08 14 6 0.01 -0.04 -0.03 -0.00 0.00 0.00 -0.01 -0.01 -0.02 15 6 0.01 0.01 -0.01 -0.01 0.03 -0.00 -0.04 0.11 -0.00 16 6 -0.05 0.23 0.05 0.01 -0.04 0.20 -0.04 -0.02 0.10 17 6 0.03 -0.18 -0.04 -0.06 -0.03 0.11 -0.11 0.01 -0.13 18 6 0.03 -0.01 0.03 -0.01 -0.01 -0.02 0.06 -0.04 0.04 19 6 0.02 -0.16 -0.03 0.02 0.05 -0.20 -0.02 -0.01 0.06 20 6 -0.01 0.09 0.01 -0.02 0.04 -0.24 -0.08 0.01 -0.13 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 0.04 -0.01 0.01 -0.02 0.02 0.03 0.06 23 6 -0.01 0.11 0.02 -0.06 0.04 -0.26 0.11 0.01 0.02 24 6 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.04 0.02 -0.03 25 6 0.00 0.01 0.01 -0.00 -0.01 0.00 0.01 -0.02 -0.01 26 6 -0.01 0.00 -0.02 -0.00 0.01 0.01 0.03 0.03 -0.02 27 6 -0.00 0.00 -0.03 -0.00 0.00 0.01 0.01 0.03 -0.04 28 6 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.03 -0.01 -0.01 29 6 0.00 0.02 -0.01 -0.00 -0.01 0.01 0.02 0.01 -0.05 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 31 6 0.01 -0.03 0.02 -0.00 0.02 -0.01 -0.02 0.00 0.08 32 1 0.00 -0.02 -0.04 -0.00 0.06 -0.04 -0.04 -0.02 -0.02 33 1 -0.04 -0.04 0.17 -0.06 -0.07 0.15 0.05 -0.00 -0.60 34 1 -0.15 -0.02 -0.01 -0.18 -0.08 -0.09 0.40 0.06 0.03 35 1 0.01 -0.08 -0.05 -0.01 -0.04 -0.03 0.02 -0.02 0.01 36 1 0.01 -0.08 -0.01 -0.01 -0.02 0.02 0.02 -0.06 -0.07 37 1 0.02 -0.02 0.03 -0.00 0.02 0.05 0.00 0.01 0.03 38 1 -0.09 -0.06 -0.12 0.18 0.02 -0.01 -0.00 0.01 0.06 39 1 0.11 -0.56 -0.10 0.08 -0.02 0.24 -0.04 0.01 -0.07 40 1 0.08 -0.58 -0.12 -0.20 0.06 -0.39 -0.14 -0.01 -0.06 41 1 0.00 0.00 -0.01 0.26 0.12 -0.33 -0.25 -0.03 -0.07 42 1 0.00 -0.04 -0.02 0.02 0.00 0.01 -0.00 0.05 0.03 43 1 -0.01 0.00 0.06 0.01 0.04 -0.03 -0.04 0.09 0.10 44 1 0.00 0.02 0.03 -0.01 -0.01 -0.00 0.02 -0.03 -0.02 45 1 -0.02 0.01 -0.02 0.00 0.00 0.01 0.01 0.03 -0.02 46 1 -0.00 0.01 -0.03 -0.00 0.00 0.01 0.00 0.03 -0.03 47 1 -0.01 0.02 0.01 0.00 -0.02 -0.00 0.04 -0.00 -0.04 48 1 0.02 0.03 -0.01 -0.01 -0.02 0.00 0.06 0.01 -0.05 37 38 39 A A A Frequencies -- 537.4212 565.1246 568.7200 Red. masses -- 8.9927 4.8909 5.8716 Frc consts -- 1.5303 0.9203 1.1189 IR Inten -- 10.0488 6.1337 2.5661 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.06 -0.14 0.00 -0.03 0.04 -0.00 0.02 -0.00 2 9 -0.00 -0.01 0.02 0.00 0.01 -0.05 -0.00 -0.01 0.03 3 9 0.03 0.01 0.00 -0.01 -0.01 0.02 -0.01 0.00 -0.02 4 8 0.01 0.01 0.02 0.00 -0.02 -0.00 -0.01 0.02 -0.02 5 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 7 0.04 -0.00 0.04 -0.01 0.02 -0.03 -0.04 -0.00 -0.02 7 7 0.00 0.00 0.01 0.00 -0.00 -0.01 -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 0.27 0.11 -0.15 -0.01 -0.08 -0.09 -0.09 0.07 -0.06 10 6 -0.03 -0.01 -0.01 0.00 0.01 0.01 0.01 0.00 -0.01 11 6 -0.00 -0.00 -0.01 0.01 0.03 -0.05 -0.04 -0.03 0.05 12 6 -0.00 -0.01 -0.03 0.00 0.01 0.02 0.00 -0.00 -0.01 13 6 -0.03 0.00 -0.01 0.01 -0.01 0.03 0.02 0.01 -0.01 14 6 -0.00 -0.01 -0.01 -0.01 -0.03 -0.04 0.01 0.02 0.03 15 6 0.01 0.02 -0.01 -0.02 0.11 -0.01 -0.01 -0.10 -0.00 16 6 -0.01 0.01 0.02 -0.02 -0.03 -0.02 0.03 0.01 0.01 17 6 -0.02 0.00 -0.02 0.04 -0.00 0.04 -0.01 -0.00 -0.01 18 6 -0.08 -0.05 0.12 0.01 -0.09 -0.04 -0.02 0.07 -0.02 19 6 -0.00 -0.01 0.01 -0.03 0.00 0.00 0.03 0.01 -0.01 20 6 -0.02 0.00 -0.02 0.04 0.00 0.03 -0.02 -0.00 -0.01 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 6 0.06 -0.01 0.13 -0.03 0.08 -0.02 -0.00 -0.04 -0.05 23 6 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 24 6 -0.24 -0.08 0.10 0.05 -0.16 0.00 0.06 0.08 0.13 25 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 -0.25 -0.05 0.00 0.01 0.07 0.06 0.08 -0.06 0.06 27 6 -0.16 -0.09 0.14 0.00 0.08 0.07 0.07 -0.07 0.05 28 6 -0.25 -0.02 -0.04 -0.05 -0.02 -0.10 -0.07 0.06 -0.14 29 6 -0.13 -0.06 0.14 -0.03 -0.02 -0.10 -0.07 0.07 -0.17 30 6 0.07 0.04 -0.05 0.00 -0.20 -0.14 -0.10 0.17 -0.07 31 6 0.30 0.05 -0.04 0.07 0.22 0.30 0.21 -0.27 0.32 32 1 0.01 -0.01 0.00 0.03 0.01 -0.05 -0.06 -0.00 0.04 33 1 0.00 -0.00 -0.10 -0.00 0.01 0.06 0.00 -0.01 0.01 34 1 0.06 0.01 0.00 -0.03 0.01 0.01 -0.01 -0.01 -0.01 35 1 -0.01 -0.01 -0.01 -0.01 -0.10 -0.08 0.02 0.11 0.09 36 1 -0.01 0.00 -0.00 -0.02 -0.04 0.00 0.04 0.01 -0.03 37 1 -0.01 -0.01 -0.01 -0.03 -0.02 0.03 0.05 0.02 -0.02 38 1 -0.01 0.01 0.01 -0.00 -0.03 -0.04 0.04 0.03 0.05 39 1 -0.01 -0.00 -0.02 0.04 0.01 0.04 -0.02 -0.00 -0.02 40 1 -0.02 -0.02 -0.01 -0.03 0.03 0.01 0.05 0.00 0.01 41 1 -0.05 -0.01 -0.01 0.08 0.01 0.02 -0.02 -0.00 -0.01 42 1 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 43 1 0.03 0.01 0.15 -0.01 0.12 -0.03 0.03 -0.08 -0.07 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 45 1 -0.15 -0.05 0.00 0.04 0.42 0.19 0.28 -0.25 -0.01 46 1 -0.12 -0.06 0.08 -0.09 0.36 0.24 0.02 -0.34 0.11 47 1 -0.36 -0.10 0.12 -0.06 0.30 -0.05 0.05 -0.07 -0.35 48 1 -0.33 -0.10 0.12 -0.16 0.24 -0.01 -0.17 -0.14 -0.24 40 41 42 A A A Frequencies -- 580.9852 598.3748 612.0538 Red. masses -- 4.8628 3.3942 5.6585 Frc consts -- 0.9671 0.7160 1.2489 IR Inten -- 4.3686 15.6024 1.1803 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.05 0.09 0.02 0.03 -0.08 -0.05 -0.03 0.09 2 9 0.02 0.04 -0.12 0.04 0.02 -0.09 0.01 -0.06 -0.02 3 9 0.03 -0.02 0.07 0.00 -0.01 0.06 0.00 0.06 0.02 4 8 0.06 -0.05 0.01 0.06 0.07 -0.06 0.02 0.04 0.03 5 7 0.00 0.00 -0.00 -0.02 -0.02 -0.01 -0.02 -0.03 -0.01 6 7 0.03 -0.06 -0.07 -0.03 0.00 0.08 0.04 0.04 -0.12 7 7 0.01 -0.01 -0.00 0.02 0.02 0.03 0.03 0.05 0.05 8 7 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.03 -0.00 -0.03 9 7 0.02 0.05 0.00 -0.03 -0.01 0.01 0.04 0.01 -0.01 10 6 -0.04 0.04 -0.00 -0.01 -0.01 -0.07 0.01 -0.10 -0.03 11 6 0.03 0.13 -0.14 -0.08 -0.03 0.04 0.15 -0.02 0.07 12 6 -0.02 0.02 0.00 -0.03 -0.06 -0.12 -0.02 -0.08 -0.11 13 6 -0.06 -0.03 0.07 -0.05 -0.03 0.06 0.00 -0.09 -0.01 14 6 -0.01 -0.04 -0.06 -0.00 0.03 0.03 0.00 0.05 0.05 15 6 -0.02 0.24 -0.05 -0.03 -0.13 0.04 0.11 0.02 -0.04 16 6 -0.14 -0.09 -0.03 -0.14 0.02 0.01 -0.08 0.33 0.07 17 6 0.10 -0.00 0.08 0.10 -0.01 0.08 0.01 -0.03 0.00 18 6 0.01 -0.07 -0.04 -0.00 0.04 0.04 -0.01 0.02 -0.06 19 6 -0.16 -0.02 0.03 -0.14 -0.04 0.02 -0.02 0.01 0.01 20 6 0.11 0.01 0.05 0.10 0.01 0.05 -0.01 0.08 0.01 21 6 0.00 -0.01 0.00 0.01 0.03 0.03 0.02 0.05 0.03 22 6 -0.02 0.02 -0.03 0.03 -0.01 0.04 -0.05 -0.00 -0.08 23 6 0.02 0.03 -0.00 0.01 -0.00 -0.02 0.06 -0.31 -0.06 24 6 -0.03 0.10 0.05 0.02 -0.02 -0.02 -0.01 -0.01 0.02 25 6 0.01 -0.01 0.00 -0.02 -0.01 -0.02 -0.02 0.00 -0.01 26 6 -0.02 -0.01 0.01 0.03 0.00 -0.02 -0.04 -0.02 0.04 27 6 -0.01 -0.03 0.01 0.01 0.01 -0.02 -0.00 -0.01 0.03 28 6 -0.03 -0.02 -0.01 0.03 0.02 0.00 -0.06 -0.01 -0.00 29 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.00 0.01 30 6 -0.02 0.13 0.04 0.00 -0.03 -0.01 -0.00 -0.00 -0.01 31 6 0.04 -0.10 -0.05 -0.02 0.01 0.02 0.02 0.02 -0.03 32 1 0.08 0.08 -0.13 -0.14 0.02 0.02 0.19 -0.01 0.11 33 1 -0.02 0.02 0.02 -0.03 -0.06 -0.10 -0.01 -0.07 -0.24 34 1 -0.03 0.01 -0.01 -0.02 -0.11 -0.14 0.10 -0.07 -0.06 35 1 -0.01 -0.26 -0.18 0.02 0.14 0.12 -0.05 0.06 0.01 36 1 -0.04 -0.10 0.02 0.04 -0.01 -0.05 -0.06 0.23 0.15 37 1 -0.06 0.00 0.16 0.06 0.03 -0.03 -0.08 -0.03 -0.10 38 1 0.13 -0.04 -0.07 0.57 0.20 0.36 -0.16 0.02 0.05 39 1 0.15 0.01 0.13 0.17 0.02 0.15 -0.00 0.06 0.02 40 1 -0.25 0.03 -0.04 -0.22 -0.07 -0.06 -0.04 0.02 -0.01 41 1 0.17 0.01 0.03 0.17 0.06 0.03 -0.08 0.51 0.09 42 1 0.01 -0.02 0.00 0.04 0.07 0.06 0.07 0.14 0.10 43 1 -0.01 0.28 -0.04 0.00 -0.16 0.07 0.03 0.02 -0.14 44 1 0.01 -0.01 0.01 -0.03 -0.04 -0.04 -0.02 -0.02 -0.03 45 1 0.03 -0.26 -0.08 0.01 0.07 0.01 -0.03 -0.01 0.04 46 1 0.03 -0.24 -0.06 -0.00 0.06 0.00 -0.00 -0.01 0.03 47 1 0.01 -0.26 -0.08 0.03 0.09 0.02 -0.07 -0.01 0.01 48 1 0.00 -0.23 -0.07 0.03 0.08 0.01 -0.06 -0.00 0.01 43 44 45 A A A Frequencies -- 624.2368 633.4608 642.1636 Red. masses -- 5.1707 2.0091 1.7792 Frc consts -- 1.1871 0.4750 0.4323 IR Inten -- 1.3777 48.7042 38.9402 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.00 0.11 -0.01 -0.02 0.01 0.00 0.00 0.01 2 9 0.01 0.03 0.00 -0.02 -0.00 0.02 -0.00 -0.02 0.02 3 9 0.10 -0.02 0.02 -0.04 -0.02 -0.02 0.02 0.01 -0.00 4 8 0.02 -0.00 -0.02 -0.06 0.01 0.01 -0.04 -0.03 -0.02 5 7 0.00 0.01 0.00 -0.04 -0.04 -0.04 0.02 0.03 0.01 6 7 0.06 0.06 -0.13 0.02 0.01 -0.03 0.01 0.00 -0.01 7 7 -0.01 -0.01 -0.00 0.03 0.04 0.03 -0.03 -0.04 -0.04 8 7 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.03 0.01 0.03 9 7 0.04 0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 10 6 0.01 0.03 0.00 -0.01 -0.06 0.01 -0.00 0.05 0.03 11 6 0.13 0.03 0.03 0.03 -0.06 0.04 -0.01 0.03 -0.03 12 6 -0.00 0.01 -0.01 -0.00 -0.04 -0.05 0.02 0.08 0.07 13 6 -0.11 0.03 -0.01 0.04 0.02 -0.01 -0.02 0.01 -0.02 14 6 0.03 0.05 0.07 -0.00 -0.01 -0.01 0.00 -0.02 -0.02 15 6 0.17 -0.21 -0.12 0.01 0.11 0.01 0.00 -0.02 -0.03 16 6 -0.08 -0.11 0.01 0.06 0.03 -0.01 0.00 0.00 0.00 17 6 -0.07 0.05 -0.04 0.01 0.03 -0.01 -0.02 -0.08 -0.06 18 6 -0.03 0.14 -0.03 0.02 -0.07 -0.02 0.00 0.01 0.01 19 6 -0.08 -0.07 0.03 0.07 -0.03 -0.02 -0.01 0.04 0.02 20 6 -0.03 -0.07 -0.09 0.01 -0.05 0.01 -0.04 0.06 -0.02 21 6 -0.01 -0.01 -0.00 0.03 0.03 0.03 -0.02 -0.05 -0.03 22 6 -0.04 -0.04 -0.07 -0.01 0.02 -0.01 0.00 -0.00 0.01 23 6 0.02 0.22 0.04 -0.04 0.11 0.03 0.03 -0.11 -0.01 24 6 -0.01 -0.05 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.03 -0.01 -0.02 0.00 -0.00 0.00 26 6 -0.05 -0.06 0.03 -0.01 0.01 0.01 -0.00 -0.00 -0.00 27 6 0.01 -0.03 0.02 -0.00 0.01 0.01 -0.00 0.00 -0.00 28 6 -0.08 0.01 0.01 -0.01 -0.02 -0.00 -0.00 0.00 0.00 29 6 -0.02 0.02 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 30 6 0.01 -0.05 -0.03 -0.00 0.02 0.01 0.00 -0.01 -0.00 31 6 0.02 0.04 -0.03 0.00 -0.00 -0.01 -0.00 0.00 -0.00 32 1 0.18 0.04 0.08 0.07 -0.08 0.06 -0.00 0.00 -0.03 33 1 -0.00 0.01 0.04 -0.01 0.00 -0.12 0.02 0.07 0.14 34 1 -0.03 -0.01 -0.03 0.08 -0.01 -0.01 -0.02 0.08 0.06 35 1 0.01 0.01 0.02 -0.02 0.03 0.00 0.02 -0.06 -0.03 36 1 -0.00 0.10 0.12 -0.03 0.09 0.02 0.02 -0.07 -0.03 37 1 -0.00 0.03 0.04 -0.04 -0.06 -0.11 0.01 0.01 0.06 38 1 0.25 0.05 0.10 0.61 0.17 0.52 0.74 0.14 0.41 39 1 -0.00 -0.02 -0.01 0.01 0.03 -0.00 -0.01 0.03 -0.02 40 1 -0.18 -0.22 -0.10 0.16 -0.18 0.01 -0.03 0.15 0.03 41 1 -0.07 -0.40 -0.12 0.04 -0.20 -0.02 -0.13 0.25 0.04 42 1 -0.02 -0.03 -0.02 0.08 0.09 0.08 -0.07 -0.13 -0.09 43 1 0.11 -0.33 -0.19 -0.04 0.19 0.01 0.01 -0.03 -0.00 44 1 -0.00 -0.01 -0.00 -0.05 -0.03 -0.04 -0.01 -0.00 0.01 45 1 -0.05 0.07 0.08 -0.01 -0.04 -0.01 -0.01 0.01 -0.00 46 1 -0.01 0.07 0.06 0.00 -0.03 -0.01 -0.00 0.00 -0.00 47 1 -0.11 0.14 0.07 -0.00 -0.08 -0.02 -0.01 0.01 0.01 48 1 -0.08 0.14 0.05 0.01 -0.07 -0.02 -0.00 0.01 0.00 46 47 48 A A A Frequencies -- 659.7629 668.9207 687.7360 Red. masses -- 7.3873 3.9317 3.9381 Frc consts -- 1.8946 1.0365 1.0974 IR Inten -- 0.3580 12.3979 7.3558 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.03 -0.01 -0.01 -0.01 0.02 -0.01 0.04 2 9 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.01 3 9 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.01 -0.02 4 8 0.00 -0.00 0.00 0.02 0.04 -0.02 -0.02 -0.03 0.08 5 7 0.01 0.01 0.01 0.18 0.14 0.17 0.00 0.01 0.01 6 7 0.01 -0.03 0.06 -0.01 0.03 -0.00 0.06 -0.13 -0.05 7 7 -0.00 -0.00 -0.00 -0.11 -0.06 -0.07 0.06 0.04 0.05 8 7 0.00 0.00 0.00 0.07 0.15 0.08 0.09 0.07 0.08 9 7 0.01 -0.02 0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.01 0.00 -0.00 0.01 -0.06 -0.04 -0.10 0.00 -0.01 11 6 -0.02 -0.00 -0.01 0.04 -0.07 0.06 -0.07 0.07 -0.06 12 6 -0.00 0.00 0.00 0.04 -0.10 -0.04 -0.07 -0.02 -0.10 13 6 0.00 0.01 0.00 0.01 -0.04 -0.00 0.04 0.01 -0.00 14 6 -0.01 -0.01 -0.02 -0.00 0.01 0.02 -0.01 0.01 -0.01 15 6 -0.03 0.03 0.04 0.01 0.04 0.04 -0.02 0.06 -0.08 16 6 0.01 -0.01 -0.00 -0.02 0.05 0.01 0.07 0.01 -0.02 17 6 0.01 -0.01 0.00 0.01 0.04 0.02 0.07 0.01 0.02 18 6 0.00 0.00 0.03 0.01 -0.07 -0.02 -0.04 0.22 0.06 19 6 0.00 0.01 -0.00 -0.01 -0.03 -0.00 0.08 0.02 -0.02 20 6 0.01 0.01 0.01 0.02 -0.04 0.00 0.06 -0.00 0.07 21 6 -0.01 -0.01 -0.01 -0.15 -0.09 -0.13 -0.04 -0.05 -0.03 22 6 0.01 -0.02 0.05 -0.01 0.01 -0.01 0.00 -0.04 0.01 23 6 -0.00 -0.01 -0.00 -0.01 0.05 0.01 -0.04 -0.01 0.00 24 6 0.04 -0.03 0.08 0.00 0.00 -0.00 -0.01 0.03 0.01 25 6 0.00 -0.00 0.00 -0.04 0.01 -0.03 -0.06 -0.09 -0.07 26 6 -0.16 -0.12 0.28 -0.00 0.02 0.01 0.01 -0.08 -0.03 27 6 0.37 0.05 0.04 -0.01 0.01 0.00 0.00 -0.06 -0.02 28 6 -0.31 -0.05 -0.02 0.00 -0.01 -0.00 -0.01 0.05 0.02 29 6 0.19 0.12 -0.25 -0.00 -0.01 -0.00 -0.01 0.04 0.02 30 6 -0.04 0.01 -0.08 -0.00 0.02 0.01 0.01 -0.08 -0.02 31 6 -0.13 0.05 -0.21 0.00 -0.00 0.00 0.00 0.01 0.01 32 1 -0.04 -0.01 -0.02 0.04 -0.05 0.07 -0.02 0.03 -0.03 33 1 0.00 -0.01 -0.00 0.07 -0.24 -0.04 -0.05 -0.05 -0.28 34 1 -0.00 0.00 0.00 0.04 -0.12 -0.05 0.09 0.02 -0.02 35 1 -0.01 -0.01 -0.02 -0.03 0.09 0.04 0.04 -0.06 -0.00 36 1 -0.00 -0.02 -0.02 -0.03 0.12 0.04 0.04 -0.11 -0.07 37 1 -0.00 -0.01 -0.01 -0.03 -0.05 -0.14 0.03 0.07 0.15 38 1 -0.02 -0.00 -0.02 -0.06 0.04 0.07 -0.01 -0.04 0.01 39 1 0.01 -0.01 0.00 0.02 0.04 0.03 0.06 0.00 0.01 40 1 0.01 0.03 0.01 -0.01 -0.14 -0.03 0.18 0.02 0.07 41 1 0.01 0.02 0.01 0.05 -0.09 -0.01 0.13 0.01 0.05 42 1 -0.02 -0.02 -0.02 -0.46 -0.35 -0.41 -0.14 -0.17 -0.13 43 1 -0.06 0.01 0.11 -0.04 0.18 0.01 0.10 -0.44 -0.06 44 1 -0.00 -0.00 -0.00 -0.10 -0.07 -0.11 -0.22 -0.24 -0.20 45 1 -0.07 -0.11 0.29 0.00 -0.03 -0.01 -0.01 0.06 0.02 46 1 0.34 0.03 0.09 -0.00 -0.02 -0.00 -0.01 0.02 0.00 47 1 -0.27 -0.01 -0.08 0.01 -0.07 -0.02 -0.04 0.23 0.09 48 1 0.12 0.12 -0.26 0.01 -0.07 -0.02 -0.05 0.22 0.08 49 50 51 A A A Frequencies -- 694.5918 711.1581 720.2725 Red. masses -- 3.9030 5.5945 4.1348 Frc consts -- 1.1095 1.6670 1.2639 IR Inten -- 23.0683 7.4925 1.9356 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 -0.00 0.00 0.07 -0.02 -0.01 0.01 2 9 0.01 0.00 -0.01 -0.01 0.00 0.02 0.00 0.02 0.00 3 9 0.04 0.01 0.01 -0.09 -0.01 -0.02 0.01 0.00 0.00 4 8 0.01 0.00 -0.02 -0.01 -0.01 0.07 0.01 0.04 -0.03 5 7 -0.09 -0.07 -0.08 0.02 0.03 0.03 0.01 -0.04 0.00 6 7 -0.03 0.07 0.03 0.05 0.20 -0.03 0.03 -0.02 -0.04 7 7 0.16 0.13 0.12 -0.02 -0.03 -0.01 -0.02 0.03 0.01 8 7 0.14 0.11 0.12 -0.01 -0.02 -0.01 -0.03 0.04 -0.01 9 7 -0.00 0.00 0.00 0.01 0.01 -0.00 0.01 -0.00 -0.01 10 6 0.05 0.02 0.02 -0.13 0.03 -0.03 0.02 -0.04 -0.02 11 6 0.03 -0.01 0.01 -0.13 0.04 -0.02 0.02 -0.12 0.08 12 6 -0.01 0.06 0.03 -0.08 -0.05 -0.13 0.06 -0.12 -0.02 13 6 -0.02 0.02 0.01 0.00 0.14 0.01 -0.06 0.29 0.06 14 6 0.00 -0.00 -0.00 -0.00 0.03 0.04 0.00 -0.01 0.02 15 6 0.01 -0.06 0.03 0.08 -0.21 -0.20 0.02 0.10 0.03 16 6 -0.02 -0.03 0.00 0.07 -0.10 -0.03 0.02 -0.22 -0.04 17 6 -0.04 -0.01 -0.00 0.11 -0.02 -0.01 0.01 -0.08 -0.02 18 6 0.02 -0.11 -0.03 0.09 -0.19 -0.00 0.00 0.05 -0.00 19 6 -0.03 0.00 0.01 0.05 0.05 -0.00 -0.03 0.06 0.02 20 6 -0.04 0.02 -0.03 0.07 0.06 0.08 -0.02 0.12 0.01 21 6 -0.03 -0.06 -0.03 -0.00 -0.00 0.01 -0.00 0.03 -0.02 22 6 -0.00 0.02 -0.00 -0.02 0.07 0.05 0.01 -0.07 -0.03 23 6 0.02 -0.02 -0.01 -0.03 -0.06 -0.00 0.02 -0.10 -0.02 24 6 0.00 -0.02 -0.01 0.02 -0.07 -0.03 -0.00 0.06 0.02 25 6 -0.13 -0.16 -0.12 0.02 0.00 0.01 -0.03 0.03 -0.01 26 6 -0.01 0.04 0.02 -0.05 0.08 0.03 0.00 -0.04 -0.00 27 6 -0.00 0.03 0.01 -0.02 0.08 0.01 -0.01 -0.05 -0.02 28 6 0.00 -0.03 -0.01 -0.02 -0.07 -0.01 -0.01 0.04 0.02 29 6 0.01 -0.02 -0.01 0.01 -0.06 -0.03 -0.02 0.04 0.02 30 6 -0.01 0.04 0.01 -0.02 0.11 0.04 0.01 -0.08 -0.03 31 6 -0.00 -0.01 -0.00 0.01 -0.01 -0.03 0.01 0.02 0.00 32 1 0.00 -0.00 -0.01 -0.04 0.04 0.06 0.05 -0.09 0.13 33 1 -0.04 0.16 0.12 -0.04 -0.14 -0.31 0.05 -0.11 0.07 34 1 -0.06 0.06 0.01 0.06 -0.04 -0.08 -0.01 -0.17 -0.06 35 1 -0.01 -0.00 -0.01 0.11 0.09 0.17 -0.03 0.16 0.09 36 1 -0.01 0.02 0.03 0.12 -0.17 -0.17 -0.01 0.14 0.01 37 1 -0.00 -0.02 -0.03 0.12 0.12 0.17 -0.00 -0.09 -0.23 38 1 -0.16 -0.04 -0.15 -0.05 -0.03 -0.05 -0.08 0.03 0.02 39 1 -0.04 -0.06 -0.02 0.12 -0.15 -0.04 0.07 -0.38 -0.06 40 1 -0.08 0.04 -0.03 0.12 0.20 0.11 -0.09 0.36 0.06 41 1 -0.07 -0.00 -0.02 0.14 0.01 0.05 0.00 -0.07 -0.02 42 1 -0.09 -0.16 -0.10 -0.01 -0.01 0.00 -0.03 0.07 -0.01 43 1 -0.04 0.19 0.03 0.01 0.01 0.03 -0.08 0.38 0.04 44 1 -0.43 -0.44 -0.38 0.06 0.03 0.04 -0.02 0.01 -0.03 45 1 0.00 -0.02 -0.01 -0.06 0.02 0.01 -0.00 -0.09 -0.02 46 1 0.00 0.00 0.00 -0.02 0.06 -0.00 -0.01 -0.07 -0.02 47 1 0.02 -0.12 -0.05 -0.00 -0.26 -0.06 -0.02 0.12 0.05 48 1 0.02 -0.11 -0.04 0.05 -0.24 -0.09 -0.04 0.14 0.05 52 53 54 A A A Frequencies -- 730.6990 752.0447 768.0667 Red. masses -- 1.8384 7.2003 4.6618 Frc consts -- 0.5783 2.3993 1.6203 IR Inten -- 26.3297 1.0978 12.2228 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 0.01 0.00 0.02 -0.04 -0.01 -0.02 2 9 0.00 -0.01 0.01 -0.04 0.03 -0.21 -0.01 0.01 -0.03 3 9 -0.01 -0.00 -0.00 0.18 0.03 -0.00 0.01 0.00 -0.00 4 8 0.00 -0.01 0.01 0.00 -0.01 0.04 0.01 0.03 -0.00 5 7 -0.00 0.01 -0.00 0.02 -0.01 0.01 -0.01 0.13 0.02 6 7 -0.00 0.06 0.00 0.01 0.02 -0.01 0.00 -0.04 0.02 7 7 0.01 -0.01 -0.00 -0.02 0.01 -0.00 0.02 -0.10 -0.01 8 7 0.01 -0.02 0.00 -0.01 0.02 -0.00 0.06 -0.09 0.01 9 7 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.04 0.02 -0.02 10 6 -0.02 0.02 0.00 -0.02 -0.00 -0.01 -0.05 0.05 -0.01 11 6 -0.04 0.02 -0.01 -0.07 0.04 -0.04 0.09 -0.10 0.09 12 6 -0.03 0.04 -0.01 0.00 -0.08 -0.05 -0.21 0.24 -0.16 13 6 0.01 -0.06 -0.02 0.03 -0.02 0.18 -0.00 0.05 0.03 14 6 -0.00 0.01 0.00 -0.01 0.02 0.01 0.02 -0.07 -0.05 15 6 0.01 -0.06 -0.04 -0.01 -0.03 -0.07 0.02 0.03 0.11 16 6 -0.00 0.04 0.01 0.08 0.02 -0.03 0.02 -0.02 -0.01 17 6 0.01 0.02 -0.00 -0.32 -0.14 0.39 -0.03 -0.02 0.06 18 6 0.02 -0.03 0.00 0.01 -0.02 0.02 0.00 0.12 -0.02 19 6 0.00 -0.01 -0.00 0.18 0.06 -0.15 0.03 0.02 -0.02 20 6 0.02 -0.02 0.00 -0.17 -0.03 -0.01 -0.01 0.02 0.02 21 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.05 0.07 22 6 0.03 -0.11 -0.01 -0.00 -0.00 0.02 0.04 -0.06 -0.06 23 6 -0.01 0.02 0.00 0.03 0.02 -0.03 0.00 -0.02 -0.01 24 6 -0.01 0.09 0.03 -0.01 0.01 0.01 0.05 -0.09 -0.05 25 6 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.08 -0.07 0.03 26 6 0.01 -0.04 -0.01 -0.00 -0.00 -0.01 0.00 0.01 0.07 27 6 0.01 -0.06 -0.02 0.01 -0.00 -0.00 -0.05 0.03 -0.01 28 6 -0.01 0.06 0.02 -0.00 0.01 -0.00 0.01 -0.06 0.02 29 6 -0.01 0.06 0.02 0.01 0.01 0.00 -0.03 -0.05 -0.04 30 6 0.02 -0.11 -0.04 0.01 -0.01 -0.00 -0.04 0.08 0.04 31 6 -0.00 0.03 0.01 -0.01 0.00 0.00 0.03 -0.02 -0.02 32 1 -0.03 0.03 -0.00 -0.04 0.04 -0.01 0.08 -0.14 0.06 33 1 -0.03 0.03 -0.04 0.01 -0.12 -0.08 -0.20 0.21 -0.18 34 1 -0.01 0.05 -0.00 0.03 -0.10 -0.05 -0.15 0.27 -0.13 35 1 0.03 0.01 0.04 0.04 0.01 0.06 -0.05 0.00 -0.07 36 1 0.04 -0.07 -0.06 0.05 -0.09 -0.07 -0.05 0.10 0.04 37 1 0.04 0.04 0.06 0.05 0.08 0.13 -0.04 -0.16 -0.25 38 1 -0.01 -0.01 -0.04 0.14 0.02 0.10 -0.02 0.02 -0.05 39 1 0.00 0.08 0.01 -0.31 -0.09 0.42 -0.00 -0.11 0.05 40 1 0.02 -0.06 -0.00 0.24 0.06 -0.11 0.04 0.04 -0.00 41 1 0.01 0.03 0.01 0.05 0.05 -0.07 0.06 -0.06 -0.01 42 1 0.01 -0.02 0.01 -0.02 0.03 -0.01 0.01 -0.18 0.01 43 1 -0.18 0.85 0.14 -0.01 0.04 0.03 -0.06 0.35 0.01 44 1 0.01 -0.01 0.01 0.00 0.02 -0.00 0.10 -0.03 0.07 45 1 0.02 -0.20 -0.07 0.00 -0.03 -0.02 -0.08 0.18 0.13 46 1 0.02 -0.13 -0.05 0.02 -0.02 -0.02 -0.12 0.18 0.10 47 1 -0.02 0.10 0.04 -0.01 0.00 0.00 0.03 -0.02 0.01 48 1 -0.03 0.15 0.05 0.01 0.01 0.00 -0.02 -0.02 -0.02 55 56 57 A A A Frequencies -- 772.6735 777.3173 779.5455 Red. masses -- 2.7523 3.2486 6.1287 Frc consts -- 0.9681 1.1565 2.1943 IR Inten -- 16.1389 17.2136 4.0925 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.01 -0.01 0.01 -0.05 -0.06 -0.02 0.01 2 9 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 4 8 -0.00 -0.01 -0.01 -0.05 -0.06 0.10 0.01 0.00 -0.02 5 7 0.00 -0.04 -0.01 0.02 -0.01 0.01 -0.00 -0.04 -0.01 6 7 0.02 -0.04 -0.02 -0.08 -0.01 0.11 0.03 -0.01 0.08 7 7 -0.01 0.03 0.00 -0.02 0.01 -0.00 -0.00 0.03 0.00 8 7 -0.02 0.03 -0.00 -0.02 0.02 -0.01 -0.01 0.03 -0.00 9 7 -0.01 0.01 0.01 0.01 0.00 -0.01 0.16 0.05 -0.08 10 6 0.02 -0.01 0.00 -0.02 -0.01 0.02 0.01 -0.00 -0.00 11 6 -0.06 0.02 -0.03 0.18 0.16 -0.12 -0.13 0.00 -0.01 12 6 0.08 -0.08 0.06 -0.00 -0.10 -0.06 0.07 -0.05 0.07 13 6 0.00 -0.03 -0.01 -0.01 0.06 0.01 0.01 -0.05 -0.01 14 6 -0.01 0.02 0.02 0.03 0.06 0.01 -0.03 -0.00 -0.01 15 6 -0.01 0.02 -0.06 -0.00 -0.12 0.15 -0.03 0.01 0.01 16 6 -0.01 0.01 0.00 0.02 -0.03 -0.01 -0.01 0.02 0.00 17 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.03 0.16 0.05 -0.02 0.02 -0.06 0.16 0.04 -0.05 19 6 -0.01 -0.01 0.00 0.02 0.01 -0.00 -0.00 -0.01 -0.00 20 6 0.00 -0.01 -0.01 -0.00 0.03 0.01 0.00 -0.02 -0.01 21 6 0.00 0.02 -0.02 -0.00 0.01 -0.01 0.00 0.01 -0.02 22 6 0.03 -0.15 -0.00 0.02 -0.02 -0.07 0.08 0.06 -0.07 23 6 -0.00 0.01 0.00 -0.00 -0.02 0.00 -0.00 0.02 0.00 24 6 0.02 -0.16 -0.05 0.02 -0.01 -0.01 0.17 0.07 -0.07 25 6 -0.03 0.02 -0.01 -0.01 0.02 -0.01 -0.02 0.02 -0.01 26 6 -0.01 0.04 0.01 0.02 0.00 0.03 0.02 -0.09 0.27 27 6 -0.01 0.04 0.02 -0.02 0.00 0.00 -0.21 0.02 -0.16 28 6 0.02 -0.07 -0.03 0.02 -0.00 0.02 0.01 -0.06 0.21 29 6 0.01 -0.08 -0.02 -0.02 -0.00 -0.01 -0.16 0.03 -0.14 30 6 -0.02 0.13 0.05 -0.01 0.00 0.00 -0.10 -0.05 0.04 31 6 0.00 -0.04 -0.01 0.01 0.00 0.00 0.12 0.05 -0.06 32 1 -0.05 0.06 0.00 0.08 0.01 -0.29 -0.15 0.05 -0.00 33 1 0.07 -0.06 0.08 0.02 -0.14 -0.18 0.06 -0.04 0.10 34 1 0.05 -0.09 0.05 0.09 -0.10 -0.02 0.03 -0.06 0.06 35 1 0.03 0.04 0.07 -0.08 -0.38 -0.32 0.05 0.09 0.11 36 1 0.04 -0.06 -0.06 -0.13 0.07 0.36 0.07 -0.13 -0.17 37 1 0.04 0.07 0.09 -0.16 0.08 0.30 0.08 0.06 0.05 38 1 0.01 -0.00 0.01 0.14 -0.03 0.10 -0.01 -0.00 -0.02 39 1 -0.01 0.06 -0.01 0.04 -0.12 -0.03 -0.03 0.12 0.02 40 1 -0.01 -0.03 -0.00 0.05 0.05 0.03 -0.00 -0.04 -0.01 41 1 -0.02 0.05 0.01 0.01 -0.11 -0.01 -0.02 0.11 0.02 42 1 0.00 0.06 -0.00 -0.03 0.03 -0.02 0.01 0.06 0.00 43 1 -0.16 0.68 0.14 -0.04 0.22 -0.03 0.06 -0.18 -0.05 44 1 -0.03 0.01 -0.02 -0.00 0.02 -0.00 -0.03 0.01 -0.02 45 1 -0.05 0.34 0.11 0.01 -0.02 0.03 -0.23 -0.19 0.23 46 1 -0.05 0.35 0.11 -0.04 -0.01 0.04 -0.37 -0.14 0.07 47 1 0.00 -0.01 -0.01 0.04 -0.01 -0.01 0.10 -0.03 0.09 48 1 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.02 0.04 -0.14 58 59 60 A A A Frequencies -- 836.3738 844.5912 845.7192 Red. masses -- 1.3796 1.4642 1.4381 Frc consts -- 0.5686 0.6154 0.6060 IR Inten -- 0.6802 33.3603 28.8190 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.00 0.00 2 9 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.00 4 8 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 6 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 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 0.01 0.01 0.01 0.00 0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 10 6 0.01 -0.02 -0.00 -0.01 0.02 -0.00 -0.00 0.01 0.00 11 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 12 6 0.00 0.01 0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 13 6 0.01 -0.06 -0.01 -0.01 0.05 0.01 -0.00 0.02 0.00 14 6 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 15 6 -0.01 0.00 -0.02 0.01 -0.00 0.02 0.00 -0.01 0.00 16 6 -0.01 0.05 0.01 -0.00 0.02 0.01 -0.00 0.01 0.00 17 6 -0.01 0.06 0.01 0.01 -0.03 -0.01 0.00 -0.01 -0.00 18 6 -0.00 -0.00 0.01 0.00 0.02 -0.01 0.00 -0.05 -0.01 19 6 0.02 -0.11 -0.02 0.02 -0.09 -0.02 0.01 -0.03 -0.01 20 6 -0.02 0.08 0.01 0.02 -0.08 -0.01 0.01 -0.03 -0.01 21 6 -0.01 -0.02 -0.01 -0.04 -0.04 -0.04 -0.01 -0.01 -0.01 22 6 -0.01 -0.00 0.01 0.04 0.01 -0.01 -0.04 0.00 -0.00 23 6 0.00 -0.01 -0.00 -0.01 0.08 0.02 -0.01 0.03 0.01 24 6 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.07 0.02 25 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 0.00 -0.00 0.01 -0.01 0.04 0.00 0.02 -0.11 -0.03 27 6 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 28 6 0.01 -0.00 0.01 -0.02 0.03 -0.00 0.02 -0.08 -0.02 29 6 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.03 -0.00 30 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.04 0.02 31 6 0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.02 -0.01 32 1 -0.02 0.02 -0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 33 1 0.00 0.02 0.01 0.00 -0.02 -0.00 -0.00 -0.01 -0.00 34 1 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 35 1 0.01 0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 36 1 0.01 -0.02 -0.02 -0.01 0.01 0.01 -0.01 0.02 0.02 37 1 0.01 0.02 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 38 1 0.05 0.02 0.05 -0.02 -0.01 -0.03 -0.01 -0.00 -0.01 39 1 0.07 -0.37 -0.06 -0.03 0.20 0.03 -0.01 0.08 0.01 40 1 -0.11 0.64 0.12 -0.10 0.60 0.11 -0.03 0.20 0.04 41 1 0.09 -0.58 -0.11 -0.08 0.53 0.10 -0.04 0.22 0.04 42 1 0.07 0.07 0.07 0.19 0.22 0.19 0.06 0.07 0.06 43 1 -0.02 -0.00 0.02 0.07 0.00 -0.03 -0.08 0.03 0.03 44 1 0.00 0.01 0.01 0.02 0.02 0.02 0.01 0.01 0.01 45 1 -0.01 0.01 0.01 0.04 -0.20 -0.09 -0.10 0.59 0.23 46 1 -0.01 -0.00 -0.00 0.00 0.05 0.03 0.02 -0.17 -0.06 47 1 0.01 0.01 0.01 0.01 -0.19 -0.07 -0.08 0.56 0.20 48 1 0.01 0.00 -0.01 -0.02 0.04 0.03 0.04 -0.17 -0.07 61 62 63 A A A Frequencies -- 847.7298 857.7476 874.7099 Red. masses -- 1.4129 4.2376 1.5343 Frc consts -- 0.5982 1.8369 0.6916 IR Inten -- 5.1584 15.4803 19.7139 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.14 -0.03 -0.01 -0.01 -0.00 -0.00 2 9 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 0.01 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 -0.00 -0.00 -0.00 5 7 0.02 0.02 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 6 7 -0.00 0.00 0.00 0.03 -0.00 0.04 -0.00 0.01 0.01 7 7 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 7 0.03 0.02 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 0.01 0.00 10 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.07 0.01 -0.01 -0.00 0.00 -0.00 12 6 -0.00 0.01 0.00 0.01 -0.01 0.02 0.00 -0.00 0.00 13 6 0.00 -0.01 -0.00 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.02 -0.01 0.05 0.00 -0.01 0.01 16 6 0.00 -0.02 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 17 6 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 0.10 0.03 -0.06 0.02 -0.06 -0.02 19 6 -0.01 0.05 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.02 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 21 6 -0.10 -0.10 -0.09 0.01 0.01 0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.36 0.09 -0.06 0.01 0.03 -0.01 23 6 0.01 -0.03 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.00 24 6 -0.00 0.00 0.00 0.01 0.02 -0.00 -0.01 0.10 0.03 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 -0.04 -0.01 -0.09 0.00 -0.03 -0.01 27 6 -0.00 0.00 -0.00 0.05 -0.01 0.11 0.02 -0.09 -0.02 28 6 0.00 -0.00 -0.00 -0.10 -0.03 -0.09 -0.01 -0.01 -0.01 29 6 -0.00 0.00 -0.00 0.01 -0.01 0.14 0.02 -0.11 -0.03 30 6 -0.00 0.00 0.00 0.02 0.01 -0.01 -0.01 0.07 0.02 31 6 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.03 -0.01 32 1 0.00 0.00 0.00 -0.10 0.04 -0.01 -0.01 0.00 -0.00 33 1 0.00 -0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 34 1 -0.01 0.01 -0.00 0.03 -0.00 0.03 0.00 0.00 0.00 35 1 -0.00 0.00 0.00 0.03 0.04 0.05 0.00 -0.00 -0.00 36 1 -0.00 0.00 -0.00 0.04 -0.10 -0.13 0.00 -0.01 -0.01 37 1 0.00 -0.00 -0.00 0.04 0.03 0.02 0.00 0.00 0.00 38 1 0.01 0.00 0.01 0.02 0.00 -0.01 0.01 0.00 0.00 39 1 0.01 -0.04 -0.00 0.01 -0.06 0.00 0.00 0.00 0.00 40 1 0.06 -0.34 -0.06 0.02 -0.06 -0.01 0.00 0.00 0.00 41 1 0.03 -0.16 -0.03 0.04 -0.18 -0.03 0.00 -0.00 -0.00 42 1 0.50 0.55 0.50 -0.03 -0.03 -0.04 0.00 0.00 0.00 43 1 -0.00 0.00 0.00 0.57 0.14 -0.22 0.04 -0.04 -0.03 44 1 0.05 0.06 0.06 -0.01 -0.00 -0.01 -0.00 0.00 0.00 45 1 -0.00 0.01 0.00 0.02 0.25 0.00 -0.01 0.08 0.03 46 1 -0.00 -0.00 -0.00 0.10 -0.17 0.03 -0.08 0.53 0.18 47 1 -0.00 0.01 0.00 -0.20 0.21 0.08 -0.02 0.08 0.03 48 1 0.00 -0.00 -0.00 -0.08 -0.24 0.06 -0.13 0.72 0.26 64 65 66 A A A Frequencies -- 900.7988 919.0101 924.8809 Red. masses -- 1.3969 5.4900 2.6570 Frc consts -- 0.6678 2.7319 1.3391 IR Inten -- 3.4827 4.4760 8.6889 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.01 -0.00 -0.00 2 9 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 3 9 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.00 -0.00 4 8 0.00 0.00 -0.01 -0.04 -0.02 0.06 0.09 0.04 -0.13 5 7 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.01 6 7 0.00 0.00 0.00 -0.14 0.01 -0.25 -0.03 0.01 -0.04 7 7 0.02 0.02 0.01 -0.01 -0.01 0.02 0.03 0.02 -0.06 8 7 0.02 0.02 0.02 0.01 -0.00 -0.00 -0.01 -0.00 0.01 9 7 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.09 0.00 0.01 -0.15 -0.04 -0.02 11 6 0.00 -0.00 -0.00 0.04 -0.00 -0.01 0.04 -0.03 -0.02 12 6 -0.00 -0.00 0.01 0.03 0.02 -0.10 -0.10 -0.03 0.20 13 6 0.00 -0.00 -0.00 0.02 0.01 0.00 -0.05 0.01 -0.00 14 6 0.00 0.00 0.00 0.03 0.03 0.01 0.03 0.03 0.04 15 6 0.00 -0.00 -0.00 -0.03 0.01 -0.06 0.00 -0.02 -0.01 16 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.02 -0.01 0.02 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.02 18 6 0.00 0.00 -0.00 -0.17 -0.07 0.10 -0.04 -0.02 0.02 19 6 0.00 -0.00 -0.00 -0.03 -0.01 0.01 0.05 0.01 -0.01 20 6 0.00 0.00 0.00 -0.01 -0.00 -0.02 0.03 -0.01 0.03 21 6 0.01 0.02 0.01 -0.02 0.00 0.02 0.03 -0.01 -0.03 22 6 -0.00 0.00 -0.00 0.28 0.02 0.28 0.05 0.00 0.05 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 -0.08 -0.02 0.04 -0.02 -0.00 0.01 25 6 -0.11 -0.11 -0.10 0.01 -0.01 -0.01 -0.00 0.01 0.01 26 6 -0.00 -0.00 -0.00 0.05 -0.02 0.07 0.01 -0.00 0.02 27 6 0.00 -0.00 0.00 -0.03 0.02 -0.07 -0.01 0.00 -0.01 28 6 -0.00 0.00 -0.00 0.12 -0.02 0.08 0.03 -0.00 0.02 29 6 0.00 -0.00 0.00 0.00 0.05 -0.14 0.00 0.01 -0.03 30 6 0.00 0.00 -0.00 -0.02 -0.00 0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.00 0.01 -0.04 -0.07 0.08 -0.16 -0.05 33 1 -0.00 0.00 -0.02 0.01 0.02 0.19 -0.06 0.01 -0.43 34 1 0.02 0.01 0.02 -0.18 -0.10 -0.24 0.40 0.24 0.50 35 1 -0.00 0.00 0.00 -0.03 -0.10 -0.11 -0.06 -0.04 -0.07 36 1 -0.00 0.00 0.00 -0.05 0.08 0.16 -0.06 0.15 0.21 37 1 -0.00 0.00 -0.00 -0.07 0.00 0.05 -0.08 -0.03 -0.02 38 1 -0.00 0.00 -0.01 -0.06 -0.02 0.07 0.09 0.05 -0.11 39 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.04 0.05 -0.02 0.07 40 1 -0.00 0.00 -0.00 -0.05 -0.01 -0.01 0.09 0.02 0.03 41 1 0.00 -0.00 0.00 -0.05 0.03 -0.00 0.07 0.05 0.02 42 1 -0.07 -0.08 -0.07 -0.03 0.01 0.02 0.06 -0.03 -0.02 43 1 -0.00 0.00 -0.00 0.52 0.07 0.10 0.10 0.03 0.01 44 1 0.57 0.58 0.54 0.05 0.01 0.00 -0.10 -0.01 -0.00 45 1 0.00 0.00 -0.00 0.09 -0.01 0.09 0.02 -0.00 0.02 46 1 0.00 0.00 0.00 -0.03 0.03 -0.08 -0.01 0.01 -0.02 47 1 -0.00 0.00 0.00 0.16 0.10 0.03 0.04 0.03 0.01 48 1 -0.00 -0.00 0.00 0.10 0.08 -0.13 0.02 0.02 -0.03 67 68 69 A A A Frequencies -- 966.5870 969.9929 974.8254 Red. masses -- 1.3259 2.4963 3.7122 Frc consts -- 0.7299 1.3838 2.0784 IR Inten -- 0.1306 1.3723 16.8371 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 3 9 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.01 0.02 0.00 -0.02 0.00 5 7 0.00 -0.00 -0.00 0.02 -0.04 -0.04 -0.07 -0.03 0.08 6 7 0.00 -0.00 0.00 -0.00 0.01 -0.04 -0.00 0.00 -0.01 7 7 0.00 -0.00 0.00 0.04 -0.03 0.00 -0.10 0.12 -0.00 8 7 -0.00 0.00 0.00 -0.11 0.08 0.03 0.24 -0.16 -0.09 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 -0.09 0.17 0.01 -0.03 0.08 0.01 11 6 0.00 0.00 0.00 0.03 0.05 0.09 0.01 0.02 0.04 12 6 0.00 -0.00 -0.00 0.03 -0.04 -0.00 0.00 -0.05 0.03 13 6 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 -0.00 -0.00 -0.01 14 6 -0.00 -0.00 -0.00 0.01 -0.10 -0.07 0.01 -0.04 -0.03 15 6 0.00 0.00 0.00 0.04 -0.01 0.06 0.02 -0.01 0.03 16 6 0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 0.02 -0.00 17 6 0.00 -0.00 -0.00 0.02 -0.09 -0.01 0.01 -0.08 -0.01 18 6 -0.00 0.01 0.00 -0.03 -0.01 -0.00 -0.01 -0.00 -0.00 19 6 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.00 -0.01 -0.02 20 6 0.00 0.00 0.00 0.00 0.07 0.03 -0.00 0.05 0.03 21 6 0.00 0.00 -0.00 0.03 0.04 -0.07 -0.02 -0.08 0.12 22 6 -0.01 -0.00 -0.00 -0.01 -0.01 0.02 -0.00 -0.00 0.01 23 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.01 -0.00 -0.02 -0.01 0.01 -0.01 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 -0.05 0.06 -0.03 0.15 -0.14 26 6 -0.02 0.10 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 0.02 -0.11 -0.04 0.02 0.00 0.01 0.01 0.00 0.00 29 6 -0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 30 6 -0.00 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.01 0.01 0.04 0.14 0.15 0.02 0.07 0.07 33 1 0.00 -0.00 0.00 0.05 -0.12 -0.04 0.00 -0.04 -0.05 34 1 -0.00 -0.00 -0.00 0.02 -0.11 -0.04 0.09 -0.15 0.02 35 1 0.00 0.00 0.00 -0.02 0.05 -0.01 -0.01 0.03 -0.01 36 1 0.00 -0.00 -0.01 0.01 0.01 -0.11 0.01 0.01 -0.05 37 1 0.00 -0.00 -0.01 0.03 -0.15 -0.27 0.01 -0.07 -0.12 38 1 0.00 -0.00 -0.00 0.10 -0.02 -0.24 -0.00 -0.02 -0.11 39 1 -0.00 0.01 0.00 -0.11 0.61 0.11 -0.13 0.55 0.07 40 1 0.00 0.00 0.00 0.03 0.06 0.02 -0.03 0.06 -0.03 41 1 0.00 -0.01 -0.00 0.11 -0.40 -0.07 0.07 -0.33 -0.04 42 1 0.00 -0.00 -0.00 0.12 -0.04 -0.07 -0.32 0.17 0.10 43 1 0.01 -0.03 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 44 1 0.00 -0.00 -0.00 0.08 -0.10 0.01 -0.21 0.26 -0.03 45 1 0.09 -0.60 -0.22 0.00 0.02 0.01 0.00 0.00 0.00 46 1 -0.00 0.03 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 47 1 -0.11 0.69 0.24 0.03 -0.02 -0.01 0.01 -0.00 -0.00 48 1 -0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 -0.01 70 71 72 A A A Frequencies -- 984.0610 988.8221 1000.1819 Red. masses -- 2.0830 2.4030 1.3233 Frc consts -- 1.1884 1.3844 0.7799 IR Inten -- 21.0709 18.0989 0.3274 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 0.02 -0.01 0.05 0.03 -0.01 0.07 -0.00 -0.00 -0.00 3 9 0.05 0.01 0.02 0.07 0.01 0.02 -0.00 -0.00 -0.00 4 8 -0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 5 7 0.01 0.03 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 6 7 0.00 -0.00 0.02 -0.00 0.00 -0.02 -0.00 0.00 -0.00 7 7 0.02 -0.02 -0.01 0.01 0.01 -0.03 0.00 -0.00 -0.00 8 7 -0.03 0.01 0.01 -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 0.04 -0.09 -0.00 0.01 0.04 0.01 0.00 -0.00 0.00 11 6 -0.02 -0.07 -0.07 0.01 0.07 0.05 -0.00 0.00 0.00 12 6 -0.02 0.03 -0.01 -0.04 -0.04 0.02 -0.00 -0.00 -0.00 13 6 0.04 0.05 -0.02 0.05 0.00 -0.04 0.00 0.00 0.00 14 6 0.01 0.08 0.06 -0.01 -0.06 -0.06 -0.00 -0.00 -0.00 15 6 -0.04 0.01 -0.05 0.03 -0.01 0.04 0.00 -0.00 0.00 16 6 -0.02 0.01 -0.03 -0.02 -0.01 -0.05 0.00 0.00 -0.00 17 6 0.01 -0.10 -0.03 -0.03 0.07 -0.00 0.00 -0.00 -0.00 18 6 0.02 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 19 6 -0.04 -0.00 -0.10 -0.05 0.03 -0.16 -0.00 -0.00 0.00 20 6 -0.02 0.03 0.12 -0.00 -0.07 0.17 -0.00 0.00 -0.00 21 6 -0.01 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 22 6 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 23 6 -0.03 0.01 -0.02 -0.04 -0.01 -0.03 0.00 0.00 0.00 24 6 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.03 0.01 25 6 0.01 -0.02 0.02 -0.00 0.01 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 0.01 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.12 -0.04 28 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 -0.00 29 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.02 0.10 0.04 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 32 1 -0.02 -0.19 -0.14 -0.01 0.22 0.11 -0.00 0.00 0.00 33 1 -0.03 0.06 -0.01 -0.02 -0.03 -0.18 -0.00 -0.00 -0.01 34 1 -0.02 0.09 0.02 0.14 -0.04 0.09 0.00 0.00 0.00 35 1 -0.01 -0.06 -0.03 0.02 0.05 0.03 0.00 -0.00 -0.00 36 1 -0.03 0.04 0.16 0.04 -0.07 -0.17 0.00 -0.01 -0.01 37 1 -0.06 0.10 0.20 0.06 -0.06 -0.13 0.00 0.00 0.00 38 1 -0.10 -0.00 0.09 0.10 0.00 -0.02 0.00 0.00 0.01 39 1 -0.30 0.63 -0.07 -0.17 -0.48 -0.31 0.00 0.00 0.00 40 1 -0.22 0.07 -0.24 -0.28 -0.02 -0.39 0.00 0.00 0.00 41 1 0.03 -0.34 0.07 -0.09 0.19 0.24 -0.00 -0.00 -0.00 42 1 0.05 -0.03 0.00 0.02 0.01 0.00 0.00 -0.00 -0.00 43 1 -0.00 -0.01 -0.00 0.01 0.01 0.00 0.00 -0.01 -0.00 44 1 0.02 -0.04 0.01 -0.04 0.01 0.01 -0.00 -0.00 0.00 45 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 0.01 46 1 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.11 0.73 0.23 47 1 -0.02 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.03 -0.02 48 1 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.10 -0.57 -0.19 73 74 75 A A A Frequencies -- 1014.7103 1036.5180 1036.6524 Red. masses -- 2.7964 4.0206 3.0022 Frc consts -- 1.6964 2.5450 1.9009 IR Inten -- 23.8428 39.6793 8.1153 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 -0.02 -0.00 -0.02 0.04 0.02 -0.07 0.01 0.01 -0.02 5 7 -0.00 0.04 0.04 0.06 -0.01 -0.05 0.00 -0.00 0.00 6 7 -0.00 0.00 -0.02 0.01 0.01 -0.05 -0.02 0.01 -0.07 7 7 0.07 0.01 -0.11 -0.19 -0.05 0.28 -0.01 0.00 0.01 8 7 -0.02 -0.01 0.02 0.04 0.02 -0.06 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 0.17 -0.12 0.05 -0.00 -0.10 0.07 0.00 0.03 0.05 11 6 -0.00 0.10 0.02 -0.02 0.05 0.06 -0.02 -0.01 0.04 12 6 -0.13 -0.06 0.00 -0.05 0.03 -0.01 -0.01 -0.02 -0.01 13 6 0.08 0.07 0.03 -0.00 0.02 0.01 0.02 -0.01 0.00 14 6 -0.07 -0.03 -0.07 -0.04 0.02 -0.09 0.00 0.02 -0.04 15 6 0.04 0.00 0.05 0.06 -0.01 0.09 0.01 -0.00 0.05 16 6 -0.00 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.01 17 6 0.00 -0.04 -0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.00 18 6 -0.02 -0.00 -0.00 -0.01 -0.00 -0.01 0.02 0.00 0.00 19 6 -0.06 -0.03 0.09 0.01 0.00 -0.01 -0.01 -0.00 0.00 20 6 -0.03 0.03 -0.11 -0.01 0.00 0.00 -0.01 -0.00 -0.01 21 6 -0.03 0.01 0.02 0.15 -0.04 -0.13 0.01 -0.00 -0.01 22 6 -0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.04 23 6 0.01 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 -0.01 0.01 0.04 0.01 -0.02 25 6 0.02 -0.02 0.02 -0.06 0.07 -0.03 -0.00 0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.01 0.01 -0.03 0.07 -0.04 0.16 27 6 0.00 0.00 0.00 0.02 -0.00 0.03 -0.11 0.04 -0.15 28 6 0.02 -0.00 0.01 0.03 -0.01 0.03 -0.13 0.03 -0.16 29 6 -0.00 0.00 -0.02 -0.01 0.01 -0.04 0.07 -0.06 0.19 30 6 -0.00 -0.00 0.00 -0.01 -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 -0.05 0.33 0.11 -0.01 -0.06 0.01 -0.05 -0.15 -0.06 33 1 -0.14 0.10 -0.36 -0.03 -0.03 -0.08 -0.01 -0.03 -0.06 34 1 0.27 0.04 0.20 -0.07 0.30 0.11 0.02 -0.03 -0.00 35 1 0.11 0.04 0.12 0.10 -0.19 -0.06 0.02 -0.16 -0.11 36 1 0.10 -0.28 -0.36 0.04 -0.30 -0.18 -0.01 -0.09 0.03 37 1 0.14 0.11 0.11 0.03 0.17 0.31 -0.04 0.06 0.16 38 1 -0.09 -0.00 0.15 -0.09 0.02 0.11 0.01 0.01 -0.03 39 1 -0.03 0.25 0.06 -0.01 0.08 0.01 0.00 -0.02 -0.01 40 1 -0.04 0.00 0.12 0.01 0.01 -0.01 -0.01 -0.01 0.00 41 1 -0.02 -0.06 -0.13 -0.03 -0.03 0.01 -0.03 0.00 -0.01 42 1 -0.00 -0.00 0.03 0.30 -0.14 -0.13 0.01 0.00 -0.01 43 1 0.01 0.00 -0.00 -0.04 -0.01 0.03 -0.13 -0.05 0.15 44 1 -0.11 0.02 0.07 0.31 -0.09 -0.22 0.01 -0.00 -0.01 45 1 0.00 0.00 -0.00 -0.07 -0.00 -0.03 0.35 -0.02 0.18 46 1 0.01 -0.02 -0.02 0.00 -0.03 0.05 0.05 0.09 -0.40 47 1 0.02 0.00 0.01 0.00 -0.02 0.07 0.01 0.15 -0.39 48 1 -0.01 0.02 -0.01 -0.07 0.01 -0.04 0.35 0.01 0.23 76 77 78 A A A Frequencies -- 1043.9529 1067.4041 1076.2888 Red. masses -- 2.0907 4.0244 2.1497 Frc consts -- 1.3425 2.7016 1.4672 IR Inten -- 18.1384 55.8196 2.5434 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 -0.01 0.01 -0.01 0.03 -0.00 0.00 -0.01 3 9 -0.01 -0.00 -0.00 0.02 0.00 0.01 -0.00 0.00 -0.00 4 8 -0.02 -0.03 0.05 -0.03 -0.01 0.00 0.03 0.02 -0.05 5 7 0.01 0.01 -0.01 0.02 -0.01 0.02 0.00 -0.00 -0.01 6 7 -0.02 -0.01 0.07 -0.01 -0.02 0.11 0.06 -0.01 0.13 7 7 -0.04 -0.02 0.07 -0.06 -0.01 0.07 0.01 0.00 -0.01 8 7 0.01 0.00 -0.01 0.00 0.01 -0.02 -0.00 -0.00 0.01 9 7 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 10 6 0.02 -0.10 -0.13 0.07 0.21 0.11 -0.04 -0.00 0.10 11 6 0.06 0.07 -0.07 0.02 -0.09 -0.02 0.03 -0.02 0.02 12 6 -0.01 0.05 0.05 -0.13 -0.08 -0.03 0.03 -0.01 -0.04 13 6 -0.03 0.03 -0.01 0.19 -0.00 0.01 -0.03 -0.01 0.02 14 6 -0.00 -0.06 0.06 0.05 -0.01 0.06 -0.05 0.02 -0.03 15 6 -0.03 -0.01 -0.06 -0.11 0.03 -0.18 0.02 0.02 -0.06 16 6 0.00 -0.01 0.01 0.00 0.02 -0.06 -0.00 -0.00 0.02 17 6 0.00 -0.02 0.01 -0.02 0.01 0.03 0.01 0.01 -0.02 18 6 -0.04 -0.01 0.00 0.01 -0.00 0.02 -0.10 -0.02 0.01 19 6 0.01 0.00 -0.00 -0.12 -0.03 0.08 0.03 0.01 -0.03 20 6 0.02 0.00 0.02 -0.04 0.01 -0.11 -0.01 -0.01 0.02 21 6 0.04 -0.01 -0.03 0.10 -0.02 -0.08 -0.03 0.01 0.02 22 6 0.01 0.00 -0.01 0.02 0.01 -0.03 -0.02 0.01 -0.06 23 6 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.01 24 6 -0.03 -0.01 0.01 -0.00 0.00 -0.00 -0.11 -0.04 0.05 25 6 -0.01 0.02 -0.00 -0.03 0.04 -0.01 0.01 -0.01 -0.00 26 6 0.03 -0.02 0.06 0.00 -0.00 0.00 0.02 -0.01 0.04 27 6 -0.04 0.01 -0.05 -0.00 -0.00 0.00 -0.04 0.01 -0.04 28 6 -0.01 0.01 -0.04 -0.00 -0.00 0.00 0.04 0.01 0.00 29 6 0.03 -0.01 0.03 0.00 0.00 -0.00 0.03 0.02 -0.04 30 6 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.06 0.47 0.15 0.09 -0.11 0.03 0.25 -0.15 0.14 33 1 -0.02 0.10 0.04 -0.12 0.02 -0.41 0.04 -0.09 0.07 34 1 -0.02 0.16 0.09 0.27 -0.15 0.08 -0.08 -0.00 -0.07 35 1 -0.06 0.34 0.22 -0.07 0.06 -0.01 0.10 -0.04 0.07 36 1 0.03 0.21 -0.10 -0.05 0.21 0.20 0.05 -0.21 -0.18 37 1 0.10 -0.17 -0.42 -0.05 -0.11 -0.14 0.06 0.14 0.21 38 1 -0.04 -0.02 0.12 0.16 -0.00 -0.25 -0.02 0.02 -0.01 39 1 -0.01 0.09 0.03 -0.10 -0.12 -0.09 0.04 0.00 -0.00 40 1 0.01 0.01 0.00 -0.11 -0.04 0.09 0.01 0.01 -0.05 41 1 0.07 -0.01 -0.00 0.06 0.05 -0.14 -0.13 -0.03 0.06 42 1 0.10 -0.06 -0.03 0.22 -0.09 -0.07 -0.08 0.05 0.02 43 1 0.14 0.06 -0.12 0.15 0.05 -0.15 0.46 0.17 -0.47 44 1 0.07 -0.02 -0.05 0.09 -0.02 -0.08 -0.00 -0.00 0.01 45 1 0.16 0.01 0.07 0.03 0.01 0.01 0.22 0.03 0.07 46 1 0.01 0.05 -0.13 -0.02 0.00 0.02 0.02 0.04 -0.14 47 1 0.04 0.05 -0.12 -0.00 -0.00 0.01 0.09 0.03 -0.06 48 1 0.13 0.01 0.04 0.01 -0.00 -0.00 0.15 0.04 -0.03 79 80 81 A A A Frequencies -- 1112.6519 1125.9150 1137.4156 Red. masses -- 2.5114 2.4665 1.8413 Frc consts -- 1.8318 1.8422 1.4035 IR Inten -- 10.1106 77.9456 7.9097 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 2 9 0.01 -0.01 0.05 0.01 -0.01 0.04 0.01 -0.01 0.04 3 9 0.03 0.00 0.01 0.03 0.00 0.01 0.03 0.00 0.01 4 8 -0.03 -0.02 0.05 0.03 0.02 -0.04 0.02 0.01 -0.03 5 7 -0.01 -0.01 0.01 0.01 0.00 -0.03 0.01 0.00 -0.04 6 7 0.09 0.02 -0.02 -0.00 -0.01 0.04 -0.07 -0.02 0.01 7 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 8 7 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 9 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 6 -0.04 0.02 -0.14 -0.03 -0.11 0.04 -0.08 -0.00 0.07 11 6 -0.04 -0.07 -0.02 -0.08 0.14 0.15 0.12 -0.01 -0.05 12 6 0.02 0.03 0.05 0.04 0.01 -0.01 0.04 0.00 -0.02 13 6 0.05 0.01 -0.08 0.02 0.02 -0.02 0.01 0.01 -0.03 14 6 -0.02 0.04 0.01 0.12 -0.04 -0.09 -0.08 0.00 0.02 15 6 0.10 0.01 0.12 -0.04 -0.03 -0.10 -0.03 0.00 -0.03 16 6 -0.00 0.02 -0.09 -0.01 0.01 -0.07 -0.01 0.01 -0.06 17 6 -0.07 -0.02 0.06 -0.03 -0.01 0.02 -0.04 -0.00 0.01 18 6 -0.04 -0.01 0.01 0.01 0.00 0.02 0.00 0.00 -0.03 19 6 -0.07 -0.02 0.06 -0.04 -0.01 0.02 -0.03 -0.01 0.01 20 6 0.05 0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 -0.00 21 6 0.01 -0.01 -0.01 -0.04 0.01 0.03 -0.04 0.01 0.03 22 6 -0.04 -0.01 -0.03 -0.00 0.00 -0.01 0.04 0.01 0.03 23 6 -0.03 -0.00 -0.03 -0.04 -0.00 -0.02 -0.04 -0.00 -0.02 24 6 -0.06 -0.03 0.04 0.01 0.00 -0.00 0.02 0.02 -0.04 25 6 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 26 6 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.02 27 6 -0.02 0.00 -0.02 -0.00 -0.00 0.00 0.03 0.00 0.01 28 6 0.02 0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 29 6 0.01 0.01 -0.03 0.00 0.00 -0.00 -0.02 -0.01 0.03 30 6 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 31 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 32 1 -0.19 -0.11 -0.18 -0.03 0.06 0.15 0.33 0.00 0.15 33 1 0.02 0.06 0.03 0.07 -0.16 0.07 0.08 -0.19 0.03 34 1 0.00 -0.04 0.01 -0.13 0.17 -0.00 -0.12 0.12 -0.02 35 1 0.03 -0.05 0.00 -0.12 -0.24 -0.40 0.10 0.15 0.25 36 1 0.01 -0.09 -0.01 -0.10 0.18 0.32 0.08 -0.14 -0.27 37 1 -0.01 0.08 0.13 -0.20 -0.18 -0.13 0.15 0.10 0.06 38 1 0.04 -0.01 -0.01 -0.12 0.02 0.18 0.04 0.01 -0.06 39 1 -0.21 -0.06 -0.08 -0.12 0.01 -0.05 -0.14 -0.03 -0.09 40 1 0.12 -0.03 0.24 0.17 -0.01 0.21 0.20 -0.00 0.22 41 1 0.64 0.15 -0.21 0.33 0.08 -0.11 0.36 0.09 -0.11 42 1 0.05 -0.03 -0.00 -0.11 0.07 0.03 -0.10 0.06 0.03 43 1 0.20 0.08 -0.23 0.07 0.06 -0.07 -0.21 -0.10 0.24 44 1 -0.03 0.01 0.01 0.01 -0.01 -0.00 0.05 -0.03 -0.02 45 1 0.12 0.02 0.02 0.02 0.01 -0.01 -0.17 -0.03 0.01 46 1 0.01 0.03 -0.08 -0.03 -0.02 0.05 0.07 0.03 -0.04 47 1 0.03 0.00 -0.00 -0.03 -0.02 0.03 0.07 0.05 -0.10 48 1 0.09 0.03 -0.03 0.03 0.00 0.00 -0.17 -0.04 0.03 82 83 84 A A A Frequencies -- 1153.9675 1165.1136 1171.3485 Red. masses -- 1.4593 1.6598 2.0633 Frc consts -- 1.1449 1.3275 1.6680 IR Inten -- 3.2824 30.5625 7.8145 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 0.03 -0.01 0.05 0.00 0.00 0.00 3 9 0.01 0.00 0.00 0.06 0.01 0.02 0.01 0.00 0.00 4 8 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 0.02 5 7 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.04 -0.02 0.09 6 7 -0.04 -0.00 -0.02 0.02 0.01 -0.01 -0.05 -0.02 0.04 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.03 8 7 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 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 -0.01 0.00 0.03 0.02 0.00 0.03 0.05 0.01 -0.08 11 6 0.04 -0.00 -0.03 -0.02 -0.01 -0.04 0.06 -0.02 0.11 12 6 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 -0.02 0.02 0.01 13 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.02 -0.11 -0.01 -0.02 14 6 -0.02 -0.00 0.01 0.01 -0.01 0.03 -0.02 0.04 -0.07 15 6 -0.01 -0.00 0.01 0.02 0.00 0.03 -0.05 0.01 -0.09 16 6 -0.01 0.00 -0.01 -0.09 0.00 -0.09 -0.03 -0.01 0.01 17 6 -0.00 0.00 -0.00 0.06 0.01 0.01 -0.02 -0.00 -0.01 18 6 0.02 0.00 0.02 -0.00 -0.00 0.00 0.01 0.00 0.00 19 6 -0.00 0.00 -0.00 -0.01 0.01 -0.07 0.03 0.01 -0.02 20 6 0.00 -0.00 0.00 -0.04 -0.01 0.00 0.03 -0.00 0.04 21 6 -0.01 0.00 0.01 0.00 -0.02 0.01 0.08 -0.02 -0.07 22 6 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.02 0.00 0.01 23 6 -0.01 -0.00 -0.00 -0.08 -0.00 -0.05 -0.02 -0.00 -0.01 24 6 0.06 -0.00 0.04 -0.01 -0.00 0.00 0.03 0.01 -0.02 25 6 0.01 -0.00 -0.00 0.01 0.01 -0.03 -0.04 0.02 0.02 26 6 0.04 0.03 -0.06 -0.00 -0.00 0.00 0.01 0.00 -0.01 27 6 -0.07 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 28 6 -0.09 -0.01 -0.01 0.01 0.00 0.00 -0.02 -0.00 -0.00 29 6 0.04 0.03 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.01 30 6 0.03 -0.01 0.05 -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 0.06 0.02 0.01 -0.13 0.05 -0.10 0.23 -0.06 0.23 33 1 0.02 -0.05 -0.01 -0.03 0.07 -0.02 -0.12 0.42 0.08 34 1 -0.03 0.04 0.00 0.04 -0.09 -0.02 0.15 -0.38 -0.10 35 1 0.02 0.06 0.09 -0.04 0.06 0.02 0.10 -0.19 -0.08 36 1 0.02 -0.02 -0.08 -0.01 0.07 0.03 0.01 -0.20 -0.05 37 1 0.05 0.02 -0.01 -0.00 -0.05 -0.08 0.00 0.14 0.24 38 1 0.02 0.00 -0.03 -0.02 -0.00 -0.02 -0.08 -0.01 0.11 39 1 -0.01 -0.00 -0.01 0.29 0.03 0.23 -0.01 0.01 0.00 40 1 0.07 0.00 0.06 0.59 0.01 0.45 0.22 0.01 0.14 41 1 0.03 0.01 -0.01 -0.35 -0.08 0.10 0.20 0.04 -0.01 42 1 -0.03 0.02 0.01 0.13 -0.13 0.02 0.20 -0.12 -0.07 43 1 0.00 0.01 -0.01 0.03 0.01 -0.03 -0.04 -0.02 0.06 44 1 0.02 -0.01 -0.01 0.08 -0.01 -0.07 -0.20 0.09 0.11 45 1 0.37 0.07 -0.05 -0.01 -0.00 0.01 -0.01 0.00 -0.01 46 1 -0.34 -0.18 0.40 0.03 0.02 -0.05 -0.05 -0.03 0.08 47 1 -0.31 -0.16 0.32 0.02 0.01 -0.02 -0.03 -0.01 0.02 48 1 0.48 0.09 -0.02 -0.03 -0.00 -0.00 0.02 -0.00 0.01 85 86 87 A A A Frequencies -- 1175.1791 1203.3545 1213.2213 Red. masses -- 1.7942 2.4805 1.6592 Frc consts -- 1.4599 2.1163 1.4389 IR Inten -- 33.5346 7.5429 4.1404 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 -0.01 0.00 -0.03 0.00 -0.00 0.00 3 9 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 0.00 0.00 0.01 0.01 -0.04 0.00 -0.00 0.00 5 7 0.05 -0.04 -0.01 0.01 0.01 0.02 -0.00 -0.00 0.00 6 7 0.01 0.00 -0.00 0.03 0.01 -0.02 -0.01 -0.00 0.00 7 7 0.00 -0.03 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 0.07 -0.01 -0.06 0.01 -0.00 -0.00 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.02 0.03 10 6 -0.00 -0.00 0.00 0.12 0.01 0.19 -0.01 -0.00 -0.00 11 6 -0.00 -0.01 -0.02 -0.05 0.02 -0.08 0.00 0.00 0.00 12 6 -0.02 0.03 -0.02 -0.04 -0.04 -0.06 0.00 0.00 0.00 13 6 0.01 0.00 0.01 -0.16 -0.03 0.01 0.01 0.00 -0.00 14 6 0.00 -0.00 0.01 0.02 -0.04 0.05 0.00 0.00 -0.00 15 6 0.00 0.00 0.01 0.02 0.00 0.04 -0.00 -0.00 -0.01 16 6 -0.02 0.00 -0.02 -0.02 -0.02 0.08 0.00 0.00 -0.00 17 6 0.02 0.00 0.01 -0.06 0.01 -0.08 0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.01 0.00 0.01 0.03 0.01 -0.02 19 6 -0.01 0.00 -0.01 0.07 0.02 -0.02 -0.00 -0.00 0.00 20 6 -0.02 -0.00 -0.01 0.06 0.00 0.05 -0.00 0.00 -0.00 21 6 0.04 0.06 -0.10 0.01 0.01 -0.02 0.00 -0.00 -0.00 22 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.02 0.01 -0.02 23 6 -0.02 -0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.01 0.02 25 6 -0.08 -0.06 0.15 -0.00 -0.01 0.01 -0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.01 0.05 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.05 0.01 -0.04 28 6 0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.03 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.03 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.17 0.06 -0.08 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.01 32 1 -0.04 0.01 -0.04 -0.21 0.03 -0.21 0.02 -0.01 0.02 33 1 -0.01 -0.00 -0.03 -0.09 0.16 -0.01 0.00 0.00 0.00 34 1 -0.06 0.14 0.01 0.08 -0.08 -0.03 -0.00 -0.01 -0.01 35 1 -0.01 0.03 0.02 -0.09 0.15 0.06 0.00 -0.01 -0.01 36 1 -0.00 0.02 0.00 -0.01 0.17 0.05 -0.00 -0.00 0.00 37 1 0.00 -0.01 -0.02 0.00 -0.11 -0.17 -0.00 -0.00 0.00 38 1 0.02 0.00 -0.02 0.02 0.01 0.00 -0.01 -0.00 0.01 39 1 0.07 0.01 0.06 -0.33 -0.02 -0.34 0.01 0.00 0.01 40 1 0.10 0.00 0.09 0.18 0.02 0.08 -0.01 -0.00 -0.00 41 1 -0.13 -0.03 0.03 0.56 0.12 -0.10 -0.01 -0.00 0.00 42 1 -0.45 0.52 -0.13 -0.01 0.03 -0.02 0.01 -0.01 -0.00 43 1 0.01 0.00 -0.01 0.05 0.02 -0.06 -0.16 -0.06 0.14 44 1 -0.46 0.11 0.38 -0.03 0.00 0.03 -0.01 0.00 0.00 45 1 0.00 0.00 0.00 0.01 0.00 0.00 0.32 0.02 0.07 46 1 0.01 0.00 -0.01 0.04 0.02 -0.06 0.08 0.09 -0.24 47 1 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.30 -0.23 0.52 48 1 -0.00 -0.00 -0.00 -0.05 -0.00 -0.01 -0.54 -0.06 -0.08 88 89 90 A A A Frequencies -- 1232.1056 1235.7740 1242.9616 Red. masses -- 1.8959 1.6962 1.8592 Frc consts -- 1.6957 1.5262 1.6924 IR Inten -- 17.6848 13.7512 0.4577 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.01 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 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.01 -0.00 0.01 -0.02 -0.01 0.03 -0.00 0.00 0.00 5 7 0.02 -0.01 -0.02 0.05 -0.05 -0.01 0.01 -0.02 0.01 6 7 -0.04 -0.00 -0.02 0.01 -0.00 0.01 0.01 -0.00 0.02 7 7 -0.02 0.02 -0.00 -0.04 0.06 -0.02 -0.01 0.02 -0.01 8 7 -0.01 -0.02 0.03 -0.03 -0.05 0.08 -0.01 -0.01 0.02 9 7 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.06 0.02 -0.03 10 6 0.03 0.02 -0.04 0.07 0.03 -0.06 0.00 -0.00 -0.00 11 6 0.03 -0.02 0.02 0.00 -0.04 0.04 -0.01 0.00 0.00 12 6 -0.02 -0.00 0.01 -0.04 0.01 0.01 -0.01 0.01 -0.00 13 6 -0.02 -0.00 -0.01 -0.04 -0.00 -0.01 -0.00 -0.00 -0.00 14 6 -0.01 0.01 -0.01 0.00 0.03 -0.02 0.01 0.00 -0.00 15 6 -0.02 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 -0.01 16 6 -0.01 -0.00 0.01 -0.02 -0.01 0.03 -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 -0.01 0.06 0.00 0.00 -0.01 0.02 0.01 -0.04 19 6 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.00 -0.00 -0.00 20 6 0.01 -0.00 0.01 0.01 -0.00 0.02 0.00 -0.00 0.00 21 6 -0.01 0.00 0.00 0.01 0.01 -0.01 0.01 -0.00 -0.01 22 6 -0.08 -0.03 0.06 0.03 0.01 -0.02 0.06 0.02 -0.05 23 6 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 24 6 0.13 0.03 -0.04 -0.03 -0.01 0.01 -0.10 -0.03 0.05 25 6 0.01 -0.01 -0.01 0.03 -0.02 -0.02 0.01 -0.00 -0.00 26 6 0.05 0.02 -0.03 -0.02 -0.01 0.02 0.05 0.03 -0.05 27 6 0.07 0.03 -0.04 -0.03 -0.01 0.01 0.04 0.00 0.01 28 6 -0.07 -0.02 0.02 0.03 0.01 -0.01 -0.01 -0.02 0.04 29 6 -0.07 -0.03 0.04 0.03 0.01 -0.01 -0.03 0.00 -0.03 30 6 -0.07 -0.03 0.04 0.06 0.02 -0.03 -0.16 -0.05 0.07 31 6 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.02 0.01 -0.01 32 1 -0.03 0.07 0.02 -0.06 0.10 0.06 0.02 -0.01 0.02 33 1 0.00 -0.05 -0.05 -0.03 -0.00 -0.07 -0.02 0.05 0.01 34 1 0.01 0.12 0.07 0.04 0.17 0.11 0.01 -0.02 -0.01 35 1 0.04 -0.04 0.00 0.04 -0.09 -0.06 -0.01 -0.01 -0.02 36 1 0.00 -0.06 -0.02 -0.01 -0.06 0.04 -0.01 0.01 0.02 37 1 0.02 0.05 0.07 -0.02 0.05 0.10 -0.02 -0.01 -0.00 38 1 0.05 -0.00 -0.07 0.07 -0.00 -0.10 -0.01 -0.00 0.01 39 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 40 1 0.06 0.00 0.04 0.11 0.01 0.07 0.00 0.00 0.00 41 1 0.00 -0.00 0.01 0.01 -0.00 0.02 0.00 0.00 0.00 42 1 -0.17 0.16 -0.00 -0.42 0.41 -0.02 -0.08 0.09 -0.01 43 1 0.45 0.16 -0.37 -0.11 -0.05 0.09 -0.38 -0.13 0.31 44 1 0.18 -0.09 -0.10 0.48 -0.23 -0.27 0.11 -0.05 -0.06 45 1 0.19 0.04 -0.03 -0.16 -0.03 0.02 0.59 0.09 -0.02 46 1 0.21 0.11 -0.23 -0.12 -0.06 0.13 0.29 0.17 -0.36 47 1 -0.20 -0.11 0.21 0.08 0.04 -0.08 -0.04 -0.02 0.06 48 1 -0.38 -0.08 0.03 0.11 0.02 -0.01 0.13 0.03 -0.01 91 92 93 A A A Frequencies -- 1251.5413 1272.0462 1316.2165 Red. masses -- 2.5394 1.7665 4.1960 Frc consts -- 2.3435 1.6841 4.2829 IR Inten -- 18.8153 16.2677 4.4807 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 0.02 0.00 -0.01 0.04 -0.01 0.01 -0.04 3 9 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.09 0.01 0.01 4 8 0.03 0.01 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 5 7 -0.01 -0.12 0.14 0.01 0.02 -0.02 0.01 -0.02 0.01 6 7 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.10 -0.01 -0.05 7 7 -0.02 0.08 -0.07 -0.00 -0.01 0.01 0.02 -0.02 0.00 8 7 -0.04 -0.01 0.05 0.01 -0.00 -0.00 -0.02 0.00 0.02 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.11 -0.07 0.07 0.06 0.02 0.06 -0.01 0.00 -0.03 11 6 -0.01 0.07 -0.05 0.01 -0.02 -0.00 0.03 0.01 0.01 12 6 -0.01 0.10 -0.04 -0.01 -0.02 -0.00 -0.00 0.01 -0.00 13 6 0.05 0.01 -0.00 -0.10 0.00 -0.12 0.03 -0.00 0.05 14 6 -0.01 -0.04 0.04 0.00 0.01 -0.00 -0.01 -0.00 -0.01 15 6 0.02 -0.02 0.03 -0.01 0.01 -0.01 -0.03 -0.01 0.01 16 6 0.04 0.02 -0.06 0.05 0.03 -0.12 0.06 -0.01 0.11 17 6 -0.01 -0.00 0.01 -0.06 -0.02 0.03 0.06 0.02 -0.08 18 6 -0.01 -0.00 0.00 0.01 0.00 0.00 0.19 0.02 0.15 19 6 -0.03 -0.01 0.01 0.02 0.00 0.00 -0.01 0.00 -0.02 20 6 -0.01 0.00 -0.02 0.01 -0.00 0.03 -0.08 -0.01 -0.02 21 6 0.10 -0.02 -0.08 -0.02 0.01 0.01 0.00 -0.00 -0.00 22 6 -0.02 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.02 -0.10 23 6 -0.01 -0.01 0.03 0.01 -0.01 0.07 -0.21 -0.04 0.03 24 6 0.03 0.01 -0.01 -0.00 -0.00 0.00 0.02 -0.07 0.22 25 6 0.01 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.03 -0.04 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.10 -0.00 -0.04 27 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.02 0.02 -0.06 28 6 -0.01 0.00 -0.00 0.00 0.00 0.00 0.05 0.03 -0.07 29 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.07 0.01 -0.06 30 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.06 -0.02 0.08 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 32 1 0.12 -0.24 -0.10 -0.06 0.11 0.01 0.02 -0.02 -0.02 33 1 -0.09 0.34 0.17 -0.01 -0.01 -0.04 0.01 -0.04 0.01 34 1 -0.02 -0.38 -0.25 0.02 0.03 0.03 -0.02 0.08 0.02 35 1 -0.06 0.13 0.08 0.01 -0.01 -0.01 0.03 0.00 0.04 36 1 0.02 0.09 -0.06 -0.00 -0.00 0.02 -0.00 -0.02 -0.02 37 1 0.04 -0.08 -0.14 -0.01 0.01 0.01 0.03 0.02 0.01 38 1 -0.12 0.00 0.18 -0.01 -0.01 -0.06 -0.00 -0.00 -0.02 39 1 0.11 0.00 0.13 0.56 0.00 0.62 0.28 0.04 0.11 40 1 -0.18 -0.01 -0.13 -0.28 0.00 -0.27 -0.09 -0.00 -0.08 41 1 0.01 0.01 -0.03 0.24 0.05 -0.04 0.33 0.09 -0.17 42 1 -0.14 0.22 -0.09 -0.01 0.01 0.01 -0.01 0.01 -0.00 43 1 0.10 0.04 -0.08 -0.01 -0.01 0.00 0.03 0.03 -0.14 44 1 0.30 -0.12 -0.18 -0.01 -0.00 0.01 -0.09 0.08 0.01 45 1 -0.06 -0.01 -0.00 -0.00 -0.00 0.00 -0.37 -0.04 -0.05 46 1 -0.03 -0.02 0.04 0.00 0.00 -0.00 0.20 0.16 -0.40 47 1 -0.02 -0.01 0.01 0.00 0.00 -0.00 0.01 0.00 -0.02 48 1 -0.05 -0.01 0.01 0.01 0.00 -0.00 0.22 0.05 -0.04 94 95 96 A A A Frequencies -- 1316.6791 1319.0872 1338.3086 Red. masses -- 4.1451 3.2970 1.9455 Frc consts -- 4.2340 3.3800 2.0530 IR Inten -- 67.0656 36.6048 7.2239 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.02 -0.01 0.06 0.00 0.00 0.00 0.00 -0.00 0.00 3 9 -0.12 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 5 7 0.01 -0.03 0.03 -0.06 0.14 -0.07 -0.01 -0.03 0.03 6 7 -0.08 -0.01 -0.04 -0.02 -0.00 -0.01 0.02 0.00 0.01 7 7 0.01 -0.01 -0.00 -0.10 0.14 -0.04 -0.01 0.02 -0.02 8 7 -0.02 0.01 0.01 0.12 0.00 -0.13 0.00 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 0.00 -0.01 0.04 -0.02 -0.02 -0.01 -0.03 -0.01 0.02 11 6 0.03 -0.00 -0.01 0.00 0.03 0.01 0.00 -0.06 -0.02 12 6 -0.00 0.03 -0.01 0.03 -0.06 0.04 0.00 0.01 -0.02 13 6 -0.04 0.01 -0.06 0.01 0.00 0.00 -0.00 -0.01 0.05 14 6 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.02 0.02 -0.02 15 6 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 16 6 -0.08 0.01 -0.15 0.00 0.00 -0.00 0.02 0.01 -0.02 17 6 -0.09 -0.03 0.11 0.00 -0.00 0.00 -0.01 0.00 -0.02 18 6 0.13 0.01 0.11 0.03 0.00 0.03 -0.03 -0.00 -0.03 19 6 0.02 -0.00 0.02 -0.00 -0.00 0.00 -0.01 0.00 -0.02 20 6 0.11 0.01 0.02 0.00 0.00 -0.00 0.02 0.01 -0.01 21 6 0.01 -0.00 -0.01 -0.02 -0.00 0.02 0.01 -0.01 0.00 22 6 0.00 0.01 -0.07 -0.00 0.00 -0.02 0.01 0.00 0.01 23 6 0.28 0.06 -0.04 0.01 0.00 -0.00 -0.01 -0.01 0.03 24 6 0.02 -0.05 0.16 0.01 -0.01 0.05 0.01 -0.00 0.02 25 6 0.00 0.02 -0.03 -0.02 -0.18 0.23 -0.00 -0.01 0.01 26 6 -0.07 -0.00 -0.03 -0.02 -0.00 -0.01 -0.08 -0.01 -0.02 27 6 -0.01 0.01 -0.04 -0.00 0.00 -0.01 0.04 0.03 -0.08 28 6 0.04 0.02 -0.05 0.01 0.01 -0.02 -0.00 0.02 -0.05 29 6 -0.05 0.01 -0.04 -0.02 0.00 -0.01 -0.05 0.00 -0.03 30 6 0.04 -0.01 0.05 0.01 -0.00 0.02 0.09 -0.05 0.18 31 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.02 32 1 0.00 0.06 0.00 0.07 -0.13 -0.02 -0.09 0.40 0.16 33 1 0.03 -0.07 -0.04 -0.02 0.13 0.01 0.01 -0.04 0.03 34 1 -0.06 -0.00 -0.05 0.12 -0.36 -0.05 -0.04 0.06 -0.01 35 1 0.01 0.01 0.02 -0.00 0.01 0.01 0.02 -0.04 -0.05 36 1 0.00 -0.01 -0.01 0.01 0.00 -0.03 -0.02 -0.02 0.09 37 1 0.01 0.01 0.01 0.01 -0.01 -0.03 -0.06 0.03 0.08 38 1 0.00 0.01 0.02 -0.01 -0.00 0.03 0.05 0.01 -0.07 39 1 -0.39 -0.05 -0.15 -0.03 -0.00 -0.02 -0.02 0.00 -0.03 40 1 0.13 0.00 0.11 -0.00 -0.00 0.00 -0.01 0.00 -0.01 41 1 -0.45 -0.12 0.23 -0.03 -0.01 0.01 -0.01 0.00 -0.01 42 1 0.00 0.01 -0.01 0.13 -0.14 0.03 0.06 -0.06 0.01 43 1 0.03 0.02 -0.10 0.01 0.01 -0.03 -0.05 -0.02 0.06 44 1 -0.08 0.06 0.02 0.57 -0.48 -0.08 0.01 -0.02 0.01 45 1 -0.26 -0.03 -0.04 -0.08 -0.01 -0.01 0.39 0.06 0.01 46 1 0.14 0.12 -0.28 0.04 0.03 -0.08 -0.20 -0.13 0.29 47 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.18 0.15 -0.33 48 1 0.16 0.04 -0.03 0.04 0.01 -0.01 -0.45 -0.06 -0.06 97 98 99 A A A Frequencies -- 1338.7817 1351.8460 1359.1224 Red. masses -- 1.8574 3.7234 2.8934 Frc consts -- 1.9614 4.0091 3.1490 IR Inten -- 5.9886 11.2811 13.9507 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.01 -0.00 0.02 0.00 -0.00 0.01 3 9 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 4 8 0.01 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.01 0.01 5 7 -0.02 -0.05 0.07 0.00 0.14 -0.12 0.01 -0.05 0.02 6 7 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.01 -0.03 7 7 -0.01 0.04 -0.03 0.01 -0.07 0.07 0.00 0.01 -0.02 8 7 0.00 0.04 -0.05 0.00 -0.11 0.12 -0.00 0.04 -0.04 9 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.05 -0.02 0.03 -0.06 -0.01 -0.03 0.05 0.01 -0.05 11 6 0.01 -0.10 -0.04 -0.01 -0.00 -0.00 0.03 0.05 0.05 12 6 0.00 0.03 -0.03 0.02 -0.09 0.04 -0.02 0.05 0.02 13 6 -0.00 -0.01 0.08 -0.02 -0.04 0.19 -0.04 -0.02 0.11 14 6 0.03 0.04 -0.03 0.01 0.01 -0.00 -0.03 -0.02 0.02 15 6 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.02 16 6 0.04 0.01 -0.03 0.10 0.04 -0.10 0.06 0.02 -0.05 17 6 -0.02 0.00 -0.04 -0.08 0.00 -0.08 -0.06 -0.00 -0.06 18 6 0.01 -0.00 0.01 -0.02 -0.00 -0.01 0.15 0.01 0.10 19 6 -0.02 0.00 -0.03 -0.09 0.00 -0.09 -0.06 0.00 -0.07 20 6 0.03 0.01 -0.03 0.12 0.03 -0.06 0.09 0.02 -0.03 21 6 0.02 -0.03 0.01 -0.02 0.07 -0.06 0.00 -0.03 0.03 22 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.00 -0.04 23 6 -0.01 -0.01 0.06 -0.00 -0.03 0.14 -0.00 -0.02 0.10 24 6 -0.01 0.00 -0.01 0.02 -0.00 0.02 -0.11 0.01 -0.09 25 6 -0.00 -0.02 0.03 0.03 0.02 -0.06 -0.02 0.00 0.02 26 6 0.04 0.00 0.01 -0.00 -0.00 -0.00 0.02 0.00 0.00 27 6 -0.02 -0.02 0.04 0.00 0.00 -0.01 -0.03 -0.02 0.05 28 6 0.00 -0.01 0.03 0.01 0.01 -0.02 -0.03 -0.03 0.08 29 6 0.02 -0.00 0.01 -0.02 -0.00 0.00 0.10 0.02 -0.01 30 6 -0.05 0.02 -0.10 0.00 -0.00 0.00 -0.01 0.01 -0.03 31 6 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.19 0.68 0.24 0.06 0.06 0.10 -0.08 -0.38 -0.31 33 1 0.03 -0.11 0.05 -0.16 0.62 0.10 0.09 -0.33 -0.16 34 1 -0.09 0.12 -0.02 0.16 -0.36 -0.03 -0.07 0.10 0.02 35 1 0.04 -0.06 -0.07 -0.00 -0.03 -0.03 0.01 0.01 0.07 36 1 -0.04 -0.04 0.15 0.00 -0.03 0.02 0.03 -0.01 -0.12 37 1 -0.09 0.05 0.14 -0.03 -0.00 0.00 0.09 -0.01 -0.09 38 1 0.09 0.01 -0.12 0.01 -0.00 -0.03 -0.00 -0.00 0.01 39 1 -0.04 0.00 -0.06 -0.07 -0.00 -0.07 0.00 0.01 0.00 40 1 -0.01 0.00 -0.02 0.04 0.00 0.02 0.06 0.01 0.03 41 1 -0.01 0.00 -0.01 -0.16 -0.03 0.02 -0.07 -0.01 0.02 42 1 0.12 -0.12 0.01 -0.19 0.24 -0.07 0.02 -0.05 0.04 43 1 0.03 0.01 -0.04 -0.01 -0.00 0.01 0.06 0.04 -0.12 44 1 0.03 -0.04 0.01 -0.05 0.06 -0.01 0.03 -0.02 -0.01 45 1 -0.21 -0.03 -0.00 -0.08 -0.01 -0.01 0.31 0.04 0.02 46 1 0.11 0.07 -0.16 0.03 0.02 -0.04 -0.09 -0.06 0.14 47 1 -0.10 -0.08 0.19 -0.04 -0.03 0.06 0.22 0.14 -0.29 48 1 0.25 0.03 0.03 0.06 0.01 0.01 -0.25 -0.03 -0.04 100 101 102 A A A Frequencies -- 1363.4543 1379.2027 1396.1120 Red. masses -- 2.8904 1.4369 2.7114 Frc consts -- 3.1658 1.6104 3.1137 IR Inten -- 1.3491 5.9235 22.6794 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 -0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.01 0.01 -0.01 -0.01 0.01 0.01 -0.02 0.01 0.02 5 7 -0.02 0.07 -0.03 0.04 -0.02 0.02 -0.05 -0.03 0.08 6 7 -0.08 -0.01 -0.05 -0.01 -0.00 -0.00 0.01 0.00 0.01 7 7 -0.01 -0.02 0.02 0.02 -0.01 -0.02 -0.11 0.11 0.00 8 7 0.01 -0.06 0.06 -0.01 0.06 -0.05 0.02 -0.09 0.07 9 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.08 -0.02 0.05 -0.02 0.01 -0.01 0.01 -0.02 -0.02 11 6 0.01 -0.05 -0.04 -0.01 0.02 0.01 0.03 0.03 0.05 12 6 0.03 -0.05 -0.01 0.01 -0.10 -0.07 0.02 -0.04 -0.05 13 6 0.04 0.02 -0.08 0.01 -0.00 -0.01 -0.00 0.00 -0.00 14 6 0.02 0.02 -0.02 -0.00 -0.00 0.01 -0.02 -0.01 0.01 15 6 0.01 -0.00 0.03 0.01 -0.00 0.00 -0.01 0.00 -0.03 16 6 -0.05 -0.01 0.03 0.01 0.00 -0.01 0.01 0.00 -0.00 17 6 0.06 0.00 0.05 -0.00 -0.00 0.01 -0.01 -0.00 0.00 18 6 0.16 0.01 0.11 0.01 0.00 0.01 -0.01 -0.00 -0.01 19 6 0.05 -0.00 0.06 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 20 6 -0.08 -0.02 0.02 0.01 0.00 -0.00 0.01 0.00 -0.00 21 6 -0.00 0.05 -0.05 0.00 -0.06 0.06 -0.04 0.15 -0.12 22 6 -0.04 -0.00 -0.04 -0.00 0.00 -0.00 0.01 0.00 0.00 23 6 0.00 0.01 -0.08 0.00 0.00 -0.00 0.00 0.00 0.00 24 6 -0.11 0.01 -0.08 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 6 0.03 -0.01 -0.02 -0.03 0.02 0.02 0.17 -0.13 -0.04 26 6 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.03 -0.02 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.03 -0.03 0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.10 0.02 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 30 6 -0.01 0.01 -0.03 -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 0.45 0.20 0.06 -0.13 -0.02 -0.16 -0.16 -0.23 33 1 -0.09 0.39 0.16 -0.19 0.60 0.38 0.00 -0.02 0.23 34 1 0.07 -0.20 -0.05 0.01 0.54 0.22 0.00 0.41 0.15 35 1 0.02 -0.01 -0.03 -0.01 -0.00 -0.00 0.01 -0.02 0.03 36 1 -0.03 -0.01 0.10 0.01 -0.01 -0.03 0.02 -0.02 -0.07 37 1 -0.06 0.02 0.09 0.00 -0.02 -0.04 0.06 0.00 -0.05 38 1 0.02 0.00 -0.03 0.12 0.01 -0.19 0.17 0.01 -0.29 39 1 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 0.01 0.00 0.02 40 1 -0.07 -0.01 -0.04 -0.00 -0.00 0.01 0.01 -0.00 0.01 41 1 0.05 0.01 -0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.01 42 1 -0.02 0.07 -0.06 -0.06 -0.01 0.08 0.40 -0.25 -0.13 43 1 0.08 0.04 -0.14 0.00 0.00 -0.01 -0.01 -0.00 0.01 44 1 -0.05 0.03 0.02 0.05 -0.02 -0.04 -0.28 0.08 0.22 45 1 0.26 0.03 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.07 -0.05 0.10 -0.00 0.00 -0.00 0.00 0.00 0.00 47 1 0.21 0.13 -0.28 0.01 0.00 -0.01 -0.01 -0.01 0.02 48 1 -0.23 -0.03 -0.04 -0.01 -0.00 -0.00 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1409.9910 1422.8843 1444.5335 Red. masses -- 1.5229 1.2152 1.3748 Frc consts -- 1.7839 1.4495 1.6903 IR Inten -- 12.8956 0.6703 103.2232 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.01 -0.01 0.00 -0.01 0.01 0.01 0.03 -0.05 -0.03 5 7 -0.01 -0.02 0.02 0.00 -0.00 -0.00 -0.04 0.02 0.02 6 7 -0.03 -0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 7 7 -0.02 0.02 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 8 7 0.00 -0.01 0.01 0.00 0.00 -0.00 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 0.06 0.04 -0.02 0.01 -0.02 -0.01 -0.02 0.11 -0.00 11 6 -0.12 0.00 -0.09 -0.01 0.02 0.00 0.03 -0.02 -0.00 12 6 -0.01 -0.00 -0.01 -0.00 0.01 0.00 0.01 -0.05 -0.03 13 6 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 14 6 0.04 0.01 0.01 0.01 -0.08 -0.10 -0.01 -0.02 -0.02 15 6 0.05 -0.01 0.07 -0.01 -0.01 0.01 -0.02 -0.00 0.00 16 6 0.02 0.00 0.01 0.01 0.00 0.00 0.03 0.00 0.02 17 6 -0.02 -0.00 -0.01 -0.01 -0.00 0.00 -0.02 -0.00 -0.00 18 6 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.03 -0.00 -0.01 20 6 0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 21 6 -0.01 0.02 -0.02 -0.00 -0.00 0.00 0.02 0.01 -0.02 22 6 -0.01 -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 -0.01 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 6 0.03 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 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 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 30 6 0.00 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 0.71 -0.15 0.57 0.07 -0.10 0.01 -0.11 0.09 -0.06 33 1 0.02 -0.11 -0.03 0.00 0.00 -0.01 -0.00 -0.04 0.11 34 1 -0.01 0.15 0.06 0.00 -0.02 -0.01 0.03 0.28 0.12 35 1 -0.09 0.01 -0.11 0.10 0.49 0.32 0.08 0.06 0.10 36 1 0.02 0.02 0.04 -0.24 0.32 0.36 -0.07 0.08 0.10 37 1 -0.13 -0.06 -0.02 0.02 0.14 0.52 0.07 0.05 0.08 38 1 -0.05 -0.01 0.08 0.09 0.01 -0.15 -0.47 -0.05 0.74 39 1 0.03 -0.00 0.03 0.01 0.00 0.02 0.02 -0.02 0.03 40 1 0.03 -0.00 0.04 0.01 -0.00 0.01 0.02 -0.00 0.04 41 1 -0.03 -0.01 0.02 -0.02 -0.00 0.01 -0.06 -0.02 0.03 42 1 0.07 -0.05 -0.01 0.00 -0.00 0.00 0.02 0.02 -0.03 43 1 0.02 0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 44 1 -0.04 0.01 0.04 -0.01 0.00 0.00 0.04 -0.03 -0.01 45 1 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 46 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 47 1 0.02 0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.01 48 1 -0.03 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 106 107 108 A A A Frequencies -- 1454.8645 1465.4018 1490.5068 Red. masses -- 2.9480 4.0208 2.8096 Frc consts -- 3.6764 5.0871 3.6776 IR Inten -- 9.4883 16.0889 30.9740 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 -0.05 0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.03 -0.00 0.03 -0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 5 7 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.22 -0.14 -0.10 6 7 0.03 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.08 0.06 0.03 8 7 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.04 -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 -0.00 -0.05 0.07 -0.03 0.03 -0.01 11 6 0.00 0.00 0.01 0.01 -0.00 0.00 0.01 -0.01 -0.00 12 6 -0.00 0.00 0.00 -0.02 0.03 -0.01 -0.10 0.08 -0.00 13 6 -0.00 0.00 0.00 0.01 0.03 -0.15 0.00 -0.00 0.01 14 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.01 15 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.23 0.00 0.19 -0.01 0.00 -0.02 17 6 0.00 0.00 0.00 -0.15 -0.03 0.00 0.01 0.00 0.00 18 6 -0.11 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.19 -0.03 0.01 0.01 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.19 0.02 0.06 -0.01 -0.00 -0.01 21 6 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.13 0.04 0.09 22 6 0.04 0.01 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.07 0.03 -0.20 0.00 -0.00 0.02 24 6 0.08 -0.01 0.08 0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.07 -0.05 -0.03 26 6 0.18 0.06 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.16 -0.04 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.17 -0.04 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.15 0.05 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.04 -0.03 0.10 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 32 1 -0.03 -0.00 -0.03 -0.12 0.12 -0.04 -0.02 0.05 0.01 33 1 -0.00 -0.00 0.01 -0.00 -0.08 0.15 -0.13 0.11 0.34 34 1 0.01 -0.01 -0.00 0.20 -0.23 -0.04 0.58 -0.35 0.08 35 1 -0.00 0.00 0.00 -0.02 -0.05 -0.05 0.06 -0.02 0.04 36 1 -0.00 0.00 -0.00 0.04 -0.06 -0.05 -0.03 -0.01 0.06 37 1 0.00 0.00 0.00 -0.03 -0.02 -0.06 0.02 0.01 -0.01 38 1 0.01 0.00 -0.02 0.13 0.01 -0.22 -0.18 -0.02 0.27 39 1 -0.00 0.00 -0.00 0.12 -0.03 0.28 -0.02 0.00 -0.03 40 1 -0.00 0.00 -0.00 0.12 -0.04 0.33 -0.01 0.00 -0.02 41 1 0.00 0.00 -0.00 -0.43 -0.13 0.27 0.02 0.01 -0.02 42 1 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.07 -0.17 0.11 43 1 -0.10 -0.03 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.21 0.08 0.14 45 1 -0.51 -0.03 -0.14 -0.00 -0.00 0.00 0.00 0.00 0.00 46 1 0.09 0.14 -0.36 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 0.05 0.13 -0.34 -0.00 -0.00 0.00 0.00 -0.00 0.00 48 1 -0.46 -0.03 -0.14 -0.00 -0.00 0.00 0.00 -0.00 0.00 109 110 111 A A A Frequencies -- 1500.6848 1509.2763 1514.2761 Red. masses -- 1.2638 1.0702 2.6735 Frc consts -- 1.6770 1.4363 3.6120 IR Inten -- 14.1363 5.1675 7.8733 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 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 7 -0.06 0.04 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.03 -0.01 0.00 7 7 0.04 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.01 -0.02 0.01 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 0.02 0.01 -0.01 10 6 0.00 -0.02 -0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.00 11 6 -0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.01 -0.02 0.01 12 6 -0.03 0.03 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.01 -0.00 0.00 -0.03 -0.03 0.02 0.01 -0.03 0.01 15 6 0.01 0.00 0.00 -0.02 -0.01 0.01 0.08 0.02 -0.01 16 6 -0.02 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 0.02 0.01 -0.03 -0.11 -0.06 0.21 19 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 0.02 0.00 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.07 0.05 -0.17 23 6 0.01 -0.00 0.02 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 -0.01 -0.00 -0.01 25 6 -0.05 0.04 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.05 -0.00 0.03 27 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.06 0.05 -0.11 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.02 -0.05 29 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.06 -0.01 0.07 30 6 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.10 -0.02 -0.00 31 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 32 1 0.01 -0.02 -0.00 0.04 0.05 0.09 -0.07 0.04 -0.02 33 1 0.04 -0.43 0.58 -0.00 -0.02 0.03 -0.00 0.02 -0.02 34 1 0.61 -0.01 0.18 0.04 -0.02 0.00 -0.02 0.01 -0.00 35 1 -0.05 0.05 -0.02 -0.04 -0.36 -0.19 -0.31 0.08 -0.22 36 1 0.02 -0.03 -0.03 -0.02 0.60 -0.18 0.10 0.27 -0.28 37 1 -0.06 -0.02 0.02 0.60 0.24 0.07 0.05 0.08 0.26 38 1 0.05 0.00 -0.10 0.03 0.00 -0.04 -0.02 -0.00 0.04 39 1 -0.01 0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.01 40 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 41 1 0.04 0.01 -0.02 0.00 -0.00 0.00 -0.01 -0.00 0.00 42 1 -0.01 0.05 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 -0.00 -0.00 -0.00 0.04 0.01 -0.01 -0.26 -0.07 0.06 44 1 0.11 -0.04 -0.08 0.00 -0.00 -0.00 -0.01 0.00 0.01 45 1 -0.00 -0.00 0.00 0.03 0.01 -0.00 -0.20 -0.05 0.02 46 1 -0.00 -0.00 0.00 0.03 0.02 -0.04 -0.21 -0.14 0.31 47 1 -0.00 -0.00 0.00 0.02 0.01 -0.03 -0.17 -0.11 0.24 48 1 -0.00 -0.00 0.00 0.03 0.01 -0.01 -0.28 -0.07 0.05 112 113 114 A A A Frequencies -- 1518.2742 1540.1571 1556.5213 Red. masses -- 1.1579 3.3771 3.8585 Frc consts -- 1.5726 4.7198 5.5078 IR Inten -- 6.5947 107.6006 68.6608 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 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.09 -0.12 0.04 6 7 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.10 -0.06 -0.04 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.12 -0.14 0.02 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.01 -0.01 0.01 -0.03 -0.01 -0.01 -0.00 0.01 0.00 11 6 -0.03 0.01 -0.02 -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 0.01 -0.01 13 6 0.00 0.00 0.00 0.20 0.03 0.02 -0.00 -0.00 0.00 14 6 -0.04 0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 16 6 -0.00 -0.00 0.00 -0.12 -0.04 0.13 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.13 0.01 -0.16 -0.00 0.00 -0.00 18 6 -0.03 -0.02 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.08 0.01 -0.14 -0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 -0.09 -0.03 0.10 0.00 -0.00 0.00 21 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.19 0.24 -0.05 22 6 0.02 0.01 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 0.00 0.00 -0.00 0.22 0.03 0.06 -0.00 0.00 -0.01 24 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.22 0.14 0.08 26 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.02 -0.00 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 30 6 -0.03 -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 -0.03 0.04 -0.01 0.02 0.00 -0.00 0.00 -0.00 33 1 0.01 -0.03 0.02 -0.01 0.06 -0.01 -0.03 0.17 -0.13 34 1 0.02 -0.00 0.00 -0.03 -0.01 -0.02 -0.20 0.10 -0.04 35 1 0.54 -0.32 0.30 -0.03 0.01 -0.02 -0.00 -0.00 -0.00 36 1 -0.21 -0.09 0.43 0.01 -0.00 -0.02 0.00 0.00 -0.00 37 1 0.27 0.01 -0.39 -0.02 -0.00 0.01 0.00 0.00 0.00 38 1 0.03 0.00 -0.06 -0.00 -0.00 -0.02 0.00 0.01 -0.00 39 1 0.00 0.00 0.00 0.47 0.02 0.39 -0.00 -0.00 -0.00 40 1 0.00 -0.00 0.00 0.36 0.02 0.24 -0.00 -0.00 0.00 41 1 0.01 0.00 -0.00 0.45 0.09 -0.05 -0.00 0.00 0.00 42 1 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.44 -0.38 -0.06 43 1 -0.06 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 44 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.44 -0.17 -0.30 45 1 -0.05 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 46 1 -0.06 -0.04 0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.04 -0.03 0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.07 -0.02 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 115 116 117 A A A Frequencies -- 1567.5711 1575.3002 1608.7218 Red. masses -- 3.5025 7.7214 6.9500 Frc consts -- 5.0709 11.2894 10.5973 IR Inten -- 10.2945 31.9388 1.0304 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 0.03 0.01 -0.02 -0.34 -0.11 0.16 -0.11 -0.04 0.08 7 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.03 -0.01 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.00 10 6 0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.09 -0.02 -0.01 -0.03 -0.01 0.00 12 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 15 6 -0.01 -0.00 0.01 0.53 0.14 -0.15 0.17 0.05 -0.06 16 6 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 -0.16 -0.07 0.19 -0.02 0.00 -0.04 -0.01 0.03 -0.14 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 0.01 -0.00 0.00 0.00 -0.00 22 6 0.05 0.04 -0.14 -0.02 -0.01 0.05 -0.01 -0.02 0.07 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 0.19 0.06 -0.09 -0.01 0.04 -0.11 0.17 -0.08 0.32 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 26 6 -0.12 -0.00 -0.05 0.07 -0.00 0.03 -0.17 0.03 -0.16 27 6 -0.00 -0.03 0.08 0.01 -0.03 0.11 -0.01 0.07 -0.22 28 6 -0.04 -0.06 0.14 -0.03 0.01 -0.06 -0.01 -0.09 0.24 29 6 -0.13 -0.02 -0.02 -0.14 -0.00 -0.07 0.16 -0.02 0.13 30 6 0.12 0.05 -0.09 0.12 -0.02 0.11 -0.13 0.07 -0.28 31 6 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 32 1 0.02 -0.00 0.02 -0.36 0.02 -0.23 -0.12 0.00 -0.08 33 1 -0.00 0.00 -0.00 0.01 -0.02 -0.03 0.00 -0.01 -0.01 34 1 -0.01 0.00 -0.00 -0.03 0.02 -0.01 -0.01 0.00 -0.00 35 1 0.00 -0.00 0.00 0.13 -0.06 0.08 0.03 -0.01 0.02 36 1 -0.00 0.00 0.00 -0.09 0.12 0.15 -0.02 0.03 0.04 37 1 0.00 0.00 -0.00 0.14 0.04 -0.02 0.03 0.01 -0.00 38 1 0.00 0.00 -0.00 -0.02 -0.00 0.05 -0.00 -0.00 0.01 39 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 41 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 -0.22 -0.05 0.06 -0.02 -0.02 0.05 0.03 0.00 0.07 44 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 45 1 0.49 0.08 -0.02 -0.09 -0.02 0.02 0.29 0.10 -0.15 46 1 0.22 0.12 -0.24 0.17 0.07 -0.12 -0.26 -0.08 0.12 47 1 0.26 0.15 -0.30 -0.05 0.01 -0.05 0.30 0.13 -0.21 48 1 0.40 0.06 0.02 0.26 0.06 -0.05 -0.24 -0.08 0.12 118 119 120 A A A Frequencies -- 1642.9207 1664.6807 1674.9435 Red. masses -- 8.4587 5.5419 7.2610 Frc consts -- 13.4520 9.0484 12.0018 IR Inten -- 33.4640 56.9493 116.8516 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 -0.02 0.00 0.00 -0.00 -0.01 -0.00 -0.00 3 9 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.03 -0.00 -0.00 4 8 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.03 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 0.01 13 6 0.07 0.08 -0.36 0.00 0.00 -0.00 -0.21 -0.03 -0.03 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.14 -0.07 0.23 -0.01 -0.00 0.00 0.35 0.06 0.00 17 6 0.09 -0.03 0.25 -0.00 -0.00 -0.00 0.28 0.02 0.14 18 6 0.00 0.00 0.00 0.03 0.01 -0.01 0.00 0.00 -0.00 19 6 -0.06 0.04 -0.28 0.00 0.00 0.00 -0.31 -0.02 -0.16 20 6 0.14 0.07 -0.23 0.01 0.00 -0.00 -0.33 -0.06 0.03 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.09 -0.10 0.45 -0.00 -0.00 0.00 0.24 0.04 0.03 24 6 0.00 0.00 -0.00 -0.18 -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 0.29 0.07 -0.05 0.01 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.21 0.10 -0.17 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.21 -0.09 0.16 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.28 -0.06 0.05 -0.01 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.05 -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 -0.02 0.04 -0.00 0.02 -0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.04 -0.02 0.00 -0.00 0.01 0.01 -0.00 -0.04 34 1 -0.05 -0.05 -0.04 0.01 -0.00 0.00 -0.03 -0.02 -0.01 35 1 0.01 -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 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.01 0.01 38 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 39 1 -0.32 -0.04 -0.12 0.00 -0.00 0.01 -0.19 0.02 -0.31 40 1 0.31 0.05 0.00 -0.00 0.00 -0.00 0.21 -0.03 0.33 41 1 -0.27 -0.02 -0.14 -0.01 -0.00 0.00 0.33 0.09 -0.18 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 -0.40 -0.03 -0.10 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.10 -0.13 0.34 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.01 0.10 0.13 -0.32 0.00 0.00 -0.01 48 1 -0.00 -0.00 -0.00 0.36 0.03 0.10 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2345.8666 3064.6192 3083.0374 Red. masses -- 12.6806 1.0362 1.0839 Frc consts -- 41.1147 5.7339 6.0702 IR Inten -- 61.9016 20.8770 3.8083 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 -0.17 0.24 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 0.03 -0.06 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.01 -0.04 -0.03 -0.00 -0.00 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.10 -0.03 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.70 0.23 -0.32 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 0.00 0.00 -0.04 -0.03 0.05 -0.61 -0.39 0.68 33 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 35 1 -0.00 0.00 -0.00 -0.26 -0.17 0.29 0.07 0.05 -0.07 36 1 -0.00 0.00 0.00 0.56 0.07 0.25 -0.02 -0.01 -0.01 37 1 -0.00 -0.00 -0.00 -0.23 0.58 -0.20 0.00 -0.01 0.00 38 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3106.9107 3136.5086 3170.3494 Red. masses -- 1.0620 1.1033 1.1019 Frc consts -- 6.0397 6.3951 6.5252 IR Inten -- 19.0366 25.8466 5.5317 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 12 6 -0.06 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.07 0.05 -0.04 0.06 0.05 -0.05 15 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.02 -0.01 0.02 -0.01 -0.01 0.01 -0.05 -0.03 0.06 33 1 0.85 0.20 0.06 0.01 0.00 0.00 0.02 0.00 0.00 34 1 -0.17 -0.19 0.42 -0.00 -0.00 0.00 0.01 0.01 -0.02 35 1 0.00 0.00 -0.00 -0.05 -0.01 0.04 -0.55 -0.34 0.62 36 1 -0.00 -0.00 -0.00 0.64 0.09 0.28 -0.30 -0.03 -0.14 37 1 -0.00 0.00 -0.00 0.23 -0.62 0.20 0.10 -0.23 0.07 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 -0.01 -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 -- 3180.5850 3195.8778 3207.9444 Red. masses -- 1.1045 1.0881 1.0901 Frc consts -- 6.5834 6.5476 6.6095 IR Inten -- 0.5212 6.7837 2.5070 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 0.06 0.04 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 -0.00 0.03 -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 0.02 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -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 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 33 1 -0.46 -0.11 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 -0.29 -0.33 0.76 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.02 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.03 -0.00 -0.04 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 -0.01 -0.30 0.82 0.00 0.01 -0.03 46 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.31 0.02 -0.20 47 1 0.00 -0.00 0.00 -0.40 0.02 -0.26 0.03 -0.00 0.02 48 1 -0.00 0.00 -0.00 -0.00 -0.01 0.04 -0.02 -0.31 0.87 130 131 132 A A A Frequencies -- 3215.4969 3221.4298 3227.9795 Red. masses -- 1.0953 1.0892 1.0944 Frc consts -- 6.6724 6.6594 6.7185 IR Inten -- 6.0449 0.9049 1.0685 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 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 -0.03 -0.01 0.03 -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 -0.02 0.01 -0.07 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 26 6 0.00 0.02 -0.04 -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 -0.07 0.00 -0.04 28 6 -0.07 0.00 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.03 30 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 0.36 0.13 -0.39 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 0.27 -0.10 0.78 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 -0.02 -0.00 -0.02 -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 -0.01 -0.16 0.44 0.00 0.00 -0.00 -0.00 0.01 -0.02 46 1 0.05 -0.00 0.03 -0.00 0.00 -0.00 0.78 -0.04 0.49 47 1 0.74 -0.04 0.47 -0.00 0.00 -0.00 -0.04 0.00 -0.03 48 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.12 0.35 133 134 135 A A A Frequencies -- 3234.7125 3240.7998 3267.4389 Red. masses -- 1.0941 1.0936 1.0954 Frc consts -- 6.7452 6.7671 6.8902 IR Inten -- 2.7827 0.3960 2.3463 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 0.05 0.02 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.06 0.02 -0.06 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.05 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 0.05 -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 -0.00 -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 -0.01 0.01 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 -0.55 -0.20 0.59 0.05 0.02 -0.05 -0.00 -0.00 0.00 40 1 -0.04 -0.02 0.05 -0.64 -0.24 0.72 -0.00 -0.00 0.00 41 1 0.18 -0.07 0.51 -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 -0.26 -0.26 0.55 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 -0.53 0.52 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 -- 3271.0831 3272.5433 3610.9578 Red. masses -- 1.1011 1.0943 1.0671 Frc consts -- 6.9413 6.9050 8.1977 IR Inten -- 1.3090 2.7935 264.2200 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.06 0.01 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 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 0.03 0.03 -0.06 -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 0.00 -0.04 0.04 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 -0.01 0.01 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 -0.16 0.98 -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 -0.29 -0.29 0.62 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 -0.00 -0.00 -0.00 0.63 0.02 0.77 -0.00 -0.00 -0.00 44 1 -0.04 0.47 -0.47 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.00 0.00 -0.00 -0.00 -0.02 0.05 0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6397.21905******************** X 0.99960 0.02760 -0.00625 Y -0.02190 0.89437 0.44680 Z 0.01792 -0.44648 0.89461 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01354 0.00300 0.00287 Rotational constants (GHZ): 0.28211 0.06257 0.05984 Zero-point vibrational energy 942235.9 (Joules/Mol) 225.19977 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.35 31.47 35.54 51.30 52.94 (Kelvin) 72.89 80.01 95.36 103.81 136.85 173.26 198.54 208.91 233.55 273.42 298.12 310.86 337.48 345.40 359.50 401.42 409.68 418.96 439.13 463.91 496.56 526.83 561.22 581.69 589.97 619.77 637.47 670.00 695.04 746.36 765.52 773.23 813.09 818.26 835.91 860.93 880.61 898.14 911.41 923.93 949.25 962.43 989.50 999.36 1023.20 1036.31 1051.31 1082.02 1105.08 1111.70 1118.39 1121.59 1203.36 1215.18 1216.80 1219.69 1234.11 1258.51 1296.05 1322.25 1330.70 1390.70 1395.60 1402.56 1415.84 1422.69 1439.04 1459.94 1491.32 1491.51 1502.02 1535.76 1548.54 1600.86 1619.94 1636.49 1660.30 1676.34 1685.31 1690.82 1731.36 1745.55 1772.73 1778.00 1788.34 1800.69 1830.19 1893.74 1894.41 1897.87 1925.53 1926.21 1945.00 1955.47 1961.71 1984.36 2008.69 2028.66 2047.21 2078.36 2093.23 2108.39 2144.51 2159.15 2171.51 2178.71 2184.46 2215.94 2239.49 2255.39 2266.51 2314.59 2363.80 2395.10 2409.87 3375.18 4409.30 4435.80 4470.15 4512.74 4561.43 4576.15 4598.16 4615.52 4626.38 4634.92 4644.34 4654.03 4662.79 4701.12 4706.36 4708.46 5195.36 Zero-point correction= 0.358879 (Hartree/Particle) Thermal correction to Energy= 0.385231 Thermal correction to Enthalpy= 0.386175 Thermal correction to Gibbs Free Energy= 0.298628 Sum of electronic and zero-point Energies= -1795.124462 Sum of electronic and thermal Energies= -1795.098110 Sum of electronic and thermal Enthalpies= -1795.097166 Sum of electronic and thermal Free Energies= -1795.184713 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.736 101.378 184.259 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.963 Vibrational 239.959 95.416 103.181 Vibration 1 0.593 1.987 7.757 Vibration 2 0.593 1.985 6.456 Vibration 3 0.593 1.985 6.215 Vibration 4 0.594 1.982 5.487 Vibration 5 0.594 1.982 5.425 Vibration 6 0.595 1.977 4.791 Vibration 7 0.596 1.975 4.607 Vibration 8 0.598 1.970 4.261 Vibration 9 0.598 1.967 4.094 Vibration 10 0.603 1.953 3.552 Vibration 11 0.609 1.932 3.094 Vibration 12 0.614 1.915 2.832 Vibration 13 0.617 1.908 2.734 Vibration 14 0.622 1.889 2.522 Vibration 15 0.633 1.854 2.227 Vibration 16 0.641 1.830 2.068 Vibration 17 0.645 1.817 1.992 Vibration 18 0.654 1.788 1.844 Vibration 19 0.657 1.779 1.802 Vibration 20 0.663 1.763 1.732 Vibration 21 0.679 1.712 1.540 Vibration 22 0.683 1.702 1.505 Vibration 23 0.687 1.690 1.467 Vibration 24 0.696 1.664 1.388 Vibration 25 0.707 1.631 1.298 Vibration 26 0.723 1.585 1.188 Vibration 27 0.739 1.542 1.096 Vibration 28 0.758 1.491 1.000 Vibration 29 0.769 1.461 0.947 Vibration 30 0.774 1.448 0.926 Vibration 31 0.792 1.403 0.856 Vibration 32 0.803 1.376 0.817 Vibration 33 0.823 1.326 0.750 Vibration 34 0.839 1.288 0.702 Vibration 35 0.874 1.208 0.613 Vibration 36 0.887 1.179 0.583 Vibration 37 0.892 1.167 0.571 Vibration 38 0.921 1.107 0.514 Vibration 39 0.925 1.099 0.507 Vibration 40 0.938 1.072 0.484 Vibration 41 0.956 1.035 0.452 Vibration 42 0.971 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.437307-137 -137.359213 -316.281277 Total V=0 0.516863D+28 27.713376 63.812406 Vib (Bot) 0.455894-153 -153.341136 -353.081015 Vib (Bot) 1 0.182337D+02 1.260875 2.903271 Vib (Bot) 2 0.946974D+01 0.976338 2.248102 Vib (Bot) 3 0.838497D+01 0.923502 2.126441 Vib (Bot) 4 0.580525D+01 0.763821 1.758763 Vib (Bot) 5 0.562442D+01 0.750078 1.727119 Vib (Bot) 6 0.408004D+01 0.610665 1.406108 Vib (Bot) 7 0.371516D+01 0.569978 1.312423 Vib (Bot) 8 0.311342D+01 0.493237 1.135721 Vib (Bot) 9 0.285748D+01 0.455984 1.049941 Vib (Bot) 10 0.215961D+01 0.334375 0.769926 Vib (Bot) 11 0.169683D+01 0.229639 0.528764 Vib (Bot) 12 0.147434D+01 0.168599 0.388213 Vib (Bot) 13 0.139838D+01 0.145624 0.335312 Vib (Bot) 14 0.124451D+01 0.094999 0.218743 Vib (Bot) 15 0.105314D+01 0.022488 0.051780 Vib (Bot) 16 0.959625D+00 -0.017899 -0.041213 Vib (Bot) 17 0.916999D+00 -0.037631 -0.086649 Vib (Bot) 18 0.838013D+00 -0.076749 -0.176721 Vib (Bot) 19 0.816758D+00 -0.087907 -0.202413 Vib (Bot) 20 0.781165D+00 -0.107257 -0.246969 Vib (Bot) 21 0.689464D+00 -0.161489 -0.371841 Vib (Bot) 22 0.673523D+00 -0.171648 -0.395234 Vib (Bot) 23 0.656304D+00 -0.182895 -0.421132 Vib (Bot) 24 0.621266D+00 -0.206722 -0.475995 Vib (Bot) 25 0.582163D+00 -0.234956 -0.541005 Vib (Bot) 26 0.536272D+00 -0.270615 -0.623113 Vib (Bot) 27 0.498505D+00 -0.302330 -0.696141 Vib (Bot) 28 0.460231D+00 -0.337024 -0.776026 Vib (Bot) 29 0.439471D+00 -0.357070 -0.822184 Vib (Bot) 30 0.431446D+00 -0.365074 -0.840613 Vib (Bot) 31 0.404250D+00 -0.393350 -0.905722 Vib (Bot) 32 0.389215D+00 -0.409811 -0.943624 Vib (Bot) 33 0.363534D+00 -0.439455 -1.011884 Vib (Bot) 34 0.345297D+00 -0.461808 -1.063351 Vib (Bot) 35 0.311519D+00 -0.506515 -1.166295 Vib (Bot) 36 0.300005D+00 -0.522871 -1.203955 Vib (Bot) 37 0.295524D+00 -0.529408 -1.219006 Vib (Bot) 38 0.273649D+00 -0.562807 -1.295911 Vib (Bot) 39 0.270959D+00 -0.567097 -1.305789 Vib (Bot) 40 0.262023D+00 -0.581661 -1.339323 Vib (Bot) 41 0.249959D+00 -0.602132 -1.386460 Vib (Bot) 42 0.240935D+00 -0.618099 -1.423226 Vib (V=0) 0.538831D+12 11.731453 27.012668 Vib (V=0) 1 0.187406D+02 1.272782 2.930690 Vib (V=0) 2 0.998293D+01 0.999258 2.300877 Vib (V=0) 3 0.889987D+01 0.949383 2.186036 Vib (V=0) 4 0.632674D+01 0.801180 1.844786 Vib (V=0) 5 0.614660D+01 0.788635 1.815900 Vib (V=0) 6 0.461057D+01 0.663754 1.528351 Vib (V=0) 7 0.424866D+01 0.628252 1.446603 Vib (V=0) 8 0.365331D+01 0.562687 1.295634 Vib (V=0) 9 0.340090D+01 0.531594 1.224039 Vib (V=0) 10 0.271673D+01 0.434047 0.999430 Vib (V=0) 11 0.226897D+01 0.355828 0.819325 Vib (V=0) 12 0.205682D+01 0.313196 0.721161 Vib (V=0) 13 0.198508D+01 0.297778 0.685658 Vib (V=0) 14 0.184120D+01 0.265100 0.610416 Vib (V=0) 15 0.166581D+01 0.221625 0.510311 Vib (V=0) 16 0.158207D+01 0.199226 0.458735 Vib (V=0) 17 0.154446D+01 0.188775 0.434671 Vib (V=0) 18 0.147584D+01 0.169040 0.389228 Vib (V=0) 19 0.145765D+01 0.163653 0.376825 Vib (V=0) 20 0.142748D+01 0.154570 0.355910 Vib (V=0) 21 0.135168D+01 0.130874 0.301349 Vib (V=0) 22 0.133883D+01 0.126725 0.291795 Vib (V=0) 23 0.132507D+01 0.122238 0.281463 Vib (V=0) 24 0.129748D+01 0.113100 0.260423 Vib (V=0) 25 0.126741D+01 0.102916 0.236973 Vib (V=0) 26 0.123320D+01 0.091035 0.209616 Vib (V=0) 27 0.120605D+01 0.081365 0.187351 Vib (V=0) 28 0.117957D+01 0.071723 0.165148 Vib (V=0) 29 0.116568D+01 0.066581 0.153308 Vib (V=0) 30 0.116041D+01 0.064613 0.148776 Vib (V=0) 31 0.114298D+01 0.058037 0.133635 Vib (V=0) 32 0.113363D+01 0.054472 0.125426 Vib (V=0) 33 0.111819D+01 0.048515 0.111710 Vib (V=0) 34 0.110764D+01 0.044400 0.102234 Vib (V=0) 35 0.108910D+01 0.037070 0.085356 Vib (V=0) 36 0.108310D+01 0.034668 0.079825 Vib (V=0) 37 0.108080D+01 0.033747 0.077706 Vib (V=0) 38 0.106999D+01 0.029378 0.067645 Vib (V=0) 39 0.106870D+01 0.028855 0.066442 Vib (V=0) 40 0.106450D+01 0.027144 0.062502 Vib (V=0) 41 0.105900D+01 0.024895 0.057324 Vib (V=0) 42 0.105502D+01 0.023262 0.053562 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.267042D+08 7.426580 17.100332 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000231 0.000000320 0.000000346 2 9 -0.000000172 0.000000583 0.000000033 3 9 -0.000000095 0.000000421 -0.000000209 4 8 0.000000153 -0.000000204 -0.000000101 5 7 -0.000000114 0.000000265 -0.000000029 6 7 0.000000039 -0.000000100 -0.000000076 7 7 0.000000502 0.000000172 -0.000000841 8 7 0.000000502 0.000000056 -0.000000497 9 7 -0.000000144 -0.000001206 0.000000401 10 6 -0.000000106 0.000000166 -0.000000156 11 6 -0.000000224 0.000000072 0.000000032 12 6 0.000000034 0.000000201 -0.000000238 13 6 -0.000000072 0.000000246 -0.000000252 14 6 -0.000000212 -0.000000058 0.000000318 15 6 -0.000000225 0.000000083 0.000000440 16 6 0.000000152 0.000000493 -0.000000059 17 6 -0.000000028 0.000000025 -0.000000179 18 6 -0.000000331 -0.000000053 0.000000214 19 6 -0.000000186 0.000000493 -0.000000032 20 6 0.000000306 0.000000152 -0.000000135 21 6 0.000000013 0.000000740 -0.000000662 22 6 -0.000000372 0.000000034 0.000000563 23 6 0.000000005 0.000000401 -0.000000403 24 6 -0.000000023 -0.000000287 0.000000222 25 6 0.000000159 0.000000345 -0.000000681 26 6 0.000000196 -0.000000257 0.000000443 27 6 0.000000169 -0.000000384 -0.000000109 28 6 0.000000010 -0.000000359 -0.000000047 29 6 0.000000467 -0.000000703 0.000000359 30 6 -0.000000069 -0.000000750 0.000000269 31 6 0.000000185 -0.000000830 0.000000226 32 1 -0.000000263 0.000000275 0.000000276 33 1 0.000000189 0.000000235 -0.000000172 34 1 -0.000000065 0.000000425 -0.000000134 35 1 -0.000000112 -0.000000240 0.000000337 36 1 -0.000000147 -0.000000048 0.000000341 37 1 -0.000000272 -0.000000092 0.000000527 38 1 0.000000172 -0.000000106 -0.000000179 39 1 0.000000055 -0.000000172 -0.000000037 40 1 -0.000000213 0.000000687 -0.000000039 41 1 0.000000125 -0.000000014 -0.000000148 42 1 0.000000195 0.000000734 -0.000000666 43 1 -0.000000222 0.000000208 0.000000385 44 1 0.000000507 0.000000109 -0.000000879 45 1 -0.000000226 -0.000000163 0.000000452 46 1 -0.000000007 -0.000000513 0.000000153 47 1 -0.000000146 -0.000000499 0.000000383 48 1 0.000000140 -0.000000905 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001206 RMS 0.000000346 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000385 RMS 0.000000081 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 --- 0.00179 0.00254 0.00280 0.00348 0.00451 Eigenvalues --- 0.00629 0.00888 0.01070 0.01400 0.01465 Eigenvalues --- 0.01600 0.01653 0.01746 0.01752 0.01831 Eigenvalues --- 0.01866 0.01880 0.02210 0.02240 0.02242 Eigenvalues --- 0.02296 0.02347 0.02386 0.02468 0.02477 Eigenvalues --- 0.02684 0.02721 0.02828 0.02879 0.03368 Eigenvalues --- 0.03601 0.03706 0.03717 0.04402 0.04465 Eigenvalues --- 0.04626 0.04753 0.04756 0.04906 0.05284 Eigenvalues --- 0.05563 0.05771 0.06225 0.06391 0.07243 Eigenvalues --- 0.07459 0.07808 0.08241 0.08318 0.09590 Eigenvalues --- 0.09886 0.10809 0.11078 0.11638 0.11870 Eigenvalues --- 0.11902 0.12035 0.12145 0.12525 0.12664 Eigenvalues --- 0.12921 0.13572 0.14278 0.15316 0.15971 Eigenvalues --- 0.16656 0.17532 0.17629 0.17711 0.17859 Eigenvalues --- 0.18283 0.18750 0.19087 0.19219 0.19479 Eigenvalues --- 0.19717 0.20319 0.20703 0.21041 0.21520 Eigenvalues --- 0.22267 0.22998 0.23381 0.23639 0.24530 Eigenvalues --- 0.26416 0.26545 0.27363 0.28116 0.29224 Eigenvalues --- 0.29279 0.29561 0.30353 0.31641 0.32440 Eigenvalues --- 0.33817 0.34194 0.34314 0.34595 0.34677 Eigenvalues --- 0.35066 0.35400 0.35614 0.36128 0.36161 Eigenvalues --- 0.36247 0.36440 0.36760 0.36804 0.36974 Eigenvalues --- 0.37245 0.37347 0.37557 0.37577 0.38064 Eigenvalues --- 0.39681 0.39812 0.41222 0.41847 0.42469 Eigenvalues --- 0.42704 0.43373 0.44351 0.45048 0.46119 Eigenvalues --- 0.46882 0.46926 0.47365 0.47842 0.48399 Eigenvalues --- 0.49719 0.51555 0.51812 0.52700 0.53156 Eigenvalues --- 0.58222 0.60766 1.24102 Angle between quadratic step and forces= 76.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34290 0.00000 0.00000 0.00000 0.00000 3.34290 R2 3.26590 -0.00000 0.00000 -0.00000 -0.00000 3.26590 R3 2.57809 0.00000 0.00000 0.00000 0.00000 2.57809 R4 2.54237 0.00000 0.00000 0.00000 0.00000 2.54237 R5 2.66913 -0.00000 0.00000 0.00000 0.00000 2.66913 R6 1.84638 0.00000 0.00000 0.00000 0.00000 1.84638 R7 2.57396 0.00000 0.00000 0.00000 0.00000 2.57396 R8 2.74474 0.00000 0.00000 0.00000 0.00000 2.74474 R9 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R10 2.45002 0.00000 0.00000 0.00000 0.00000 2.45002 R11 2.61497 0.00000 0.00000 0.00000 0.00000 2.61497 R12 2.50992 0.00000 0.00000 0.00000 0.00000 2.50992 R13 2.50341 -0.00000 0.00000 -0.00000 -0.00000 2.50341 R14 2.56839 0.00000 0.00000 0.00000 0.00000 2.56839 R15 2.19893 -0.00000 0.00000 -0.00000 -0.00000 2.19893 R16 2.96158 0.00000 0.00000 0.00000 0.00000 2.96158 R17 2.93786 0.00000 0.00000 0.00000 0.00000 2.93786 R18 2.90617 -0.00000 0.00000 -0.00000 -0.00000 2.90617 R19 2.90464 -0.00000 0.00000 -0.00000 -0.00000 2.90464 R20 2.84907 0.00000 0.00000 0.00000 0.00000 2.84907 R21 2.06826 0.00000 0.00000 0.00000 0.00000 2.06826 R22 2.06248 0.00000 0.00000 0.00000 0.00000 2.06248 R23 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R24 2.63886 0.00000 0.00000 -0.00000 -0.00000 2.63886 R25 2.64414 -0.00000 0.00000 -0.00000 -0.00000 2.64414 R26 2.06036 -0.00000 0.00000 -0.00000 -0.00000 2.06036 R27 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R28 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R29 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R30 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R31 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R32 2.59816 0.00000 0.00000 0.00000 0.00000 2.59816 R33 2.78328 0.00000 0.00000 0.00000 0.00000 2.78328 R34 2.62745 0.00000 0.00000 0.00000 0.00000 2.62745 R35 2.04577 0.00000 0.00000 0.00000 0.00000 2.04577 R36 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R37 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R38 2.04252 -0.00000 0.00000 -0.00000 -0.00000 2.04252 R39 2.04085 0.00000 0.00000 0.00000 0.00000 2.04085 R40 2.65641 0.00000 0.00000 0.00000 0.00000 2.65642 R41 2.65705 0.00000 0.00000 0.00000 0.00000 2.65705 R42 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R43 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R44 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R45 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R46 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R47 2.65641 -0.00000 0.00000 -0.00000 -0.00000 2.65641 R48 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R49 2.65480 -0.00000 0.00000 -0.00000 -0.00000 2.65480 R50 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R51 2.70705 -0.00000 0.00000 -0.00000 -0.00000 2.70705 A1 1.55242 0.00000 0.00000 0.00000 0.00000 1.55242 A2 1.87308 -0.00000 0.00000 -0.00000 -0.00000 1.87308 A3 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A4 1.90799 -0.00000 0.00000 -0.00000 -0.00000 1.90799 A5 2.27282 -0.00000 0.00000 0.00000 0.00000 2.27282 A6 1.96369 -0.00000 0.00000 -0.00000 -0.00000 1.96369 A7 1.78811 -0.00000 0.00000 -0.00000 -0.00000 1.78811 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.89762 0.00000 0.00000 -0.00000 -0.00000 1.89762 A11 1.93457 0.00000 0.00000 0.00000 0.00000 1.93457 A12 1.92159 -0.00000 0.00000 -0.00000 -0.00000 1.92159 A13 1.90890 0.00000 0.00000 -0.00000 -0.00000 1.90890 A14 1.92697 -0.00000 0.00000 0.00000 0.00000 1.92697 A15 1.94085 0.00000 0.00000 0.00000 0.00000 1.94085 A16 1.95017 0.00000 0.00000 0.00000 0.00000 1.95017 A17 1.85281 -0.00000 0.00000 -0.00000 -0.00000 1.85281 A18 1.92624 -0.00000 0.00000 -0.00000 -0.00000 1.92624 A19 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A20 1.88146 -0.00000 0.00000 -0.00000 -0.00000 1.88146 A21 1.93345 0.00000 0.00000 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2.11008 A59 2.24482 0.00000 0.00000 0.00000 0.00000 2.24482 A60 2.06986 -0.00000 0.00000 -0.00000 -0.00000 2.06986 A61 2.08597 0.00000 0.00000 0.00000 0.00000 2.08597 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12770 0.00000 0.00000 0.00000 0.00000 2.12770 A64 2.08365 0.00000 0.00000 -0.00000 -0.00000 2.08365 A65 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A66 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A67 2.12239 -0.00000 0.00000 -0.00000 -0.00000 2.12239 A68 2.15361 0.00000 0.00000 0.00000 0.00000 2.15361 A69 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A70 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A71 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A72 2.10779 -0.00000 0.00000 -0.00000 -0.00000 2.10779 A73 2.07152 -0.00000 0.00000 -0.00000 -0.00000 2.07152 A74 2.10387 0.00000 0.00000 0.00000 0.00000 2.10387 A75 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A76 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A77 2.08811 0.00000 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-0.00000 0.02461 D103 0.00805 -0.00000 0.00000 -0.00000 -0.00000 0.00805 D104 -3.12049 -0.00000 0.00000 -0.00000 -0.00000 -3.12049 D105 3.13125 0.00000 0.00000 0.00000 0.00000 3.13125 D106 -0.00738 0.00000 0.00000 0.00000 0.00000 -0.00738 D107 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D108 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D109 -0.00369 0.00000 0.00000 0.00000 0.00000 -0.00369 D110 -3.13931 0.00000 0.00000 -0.00000 -0.00000 -3.13931 D111 3.12502 -0.00000 0.00000 0.00000 0.00000 3.12502 D112 -0.01060 -0.00000 0.00000 0.00000 0.00000 -0.01060 D113 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D114 -3.13857 0.00000 0.00000 -0.00000 -0.00000 -3.13857 D115 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D116 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D117 -0.00191 -0.00000 0.00000 0.00000 0.00000 -0.00191 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D120 -0.00520 -0.00000 0.00000 0.00000 0.00000 -0.00520 D121 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D122 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D123 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D124 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.728765D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.769 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7282 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3643 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3454 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4124 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9771 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3621 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4525 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3495 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2965 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3838 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3282 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3247 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3591 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1636 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5672 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5546 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5379 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5371 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5077 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0945 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0914 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0886 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3964 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3992 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0903 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0929 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0932 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3867 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3943 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0831 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3749 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4729 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3904 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0826 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3893 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0836 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0809 -DE/DX = 0.0 ! ! R39 R(22,43) 1.08 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4057 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4061 -DE/DX = 0.0 ! ! R42 R(25,44) 1.081 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3879 -DE/DX = 0.0 ! ! R44 R(26,45) 1.085 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3887 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0838 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4057 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0847 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4049 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0847 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4325 -DE/DX = 0.0 ! ! A1 A(15,1,22) 88.947 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.3198 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.9263 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.3195 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.2231 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.5114 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.4509 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6303 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3427 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7256 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.8428 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0989 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3717 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4075 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2024 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.7367 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.1579 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3653 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.4131 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.7997 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7785 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.813 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.8347 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.2869 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.6164 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.471 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.7518 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8734 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3747 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.7543 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5053 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0974 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.9699 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.8553 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.6221 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5902 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.2195 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1828 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.1205 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0485 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8302 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.033 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.7198 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.2464 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.4701 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.7314 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.7929 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2584 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0969 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6446 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.6149 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.7408 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.6442 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5844 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.5449 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8707 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4803 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8985 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.619 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5945 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.5174 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.8881 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.9081 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3846 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.707 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.0017 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6041 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.393 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9173 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2117 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8668 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7676 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.6892 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.543 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9638 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3952 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.6401 -DE/DX = 0.0 ! ! A78 A(27,29,30) 120.0857 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3046 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.6096 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.5569 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.114 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.3289 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9262 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9635 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.2739 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -178.7811 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2859 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.2149 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -161.7391 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -42.6619 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 78.8731 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.3213 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.85 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.2955 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 59.6391 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 178.2936 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 111.3852 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -129.6802 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -11.0256 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2322 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 178.8171 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.6795 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.3698 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.1802 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 178.8311 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) -0.0494 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.2468 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2247 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.3939 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0129 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.039 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4827 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.9064 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.382 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.4325 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.3005 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -169.5728 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -45.7583 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.5087 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.944 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.2416 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -49.9745 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 71.23 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.0219 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -168.5903 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.4346 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 69.3135 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.2548 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.5707 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -169.8226 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.609 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.2137 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.9042 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.6246 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.2575 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.672 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.4459 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.852 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.3513 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.3428 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.7391 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.0576 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.0661 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.1993 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5975 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.394 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 107.7617 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.1787 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -127.9536 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.1059 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -8.5116 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.5479 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.1436 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.7948 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.9693 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.3182 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9089 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4236 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2018 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4657 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.855 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.0224 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1972 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6802 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0224 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) 179.9652 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6816 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3756 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2559 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1959 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.377 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.0748 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -170.9933 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 9.2091 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 9.9191 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -169.8785 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9806 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0503 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1428 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.927 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9154 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.155 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0287 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9009 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.3378 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.41 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4612 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.7911 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.4075 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.4229 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3966 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.773 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2114 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8693 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.0507 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6071 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0838 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8265 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9111 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0007 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.1095 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9583 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.551 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2979 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1728 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9787 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9163 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0677 -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 0.234119D+01 0.595072D+01 0.198495D+02 x -0.166372D+01 -0.422875D+01 -0.141056D+02 y -0.968141D+00 -0.246077D+01 -0.820824D+01 z 0.133264D+01 0.338724D+01 0.112986D+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 0.283215D+03 0.419681D+02 0.466958D+02 aniso 0.221594D+03 0.328368D+02 0.365358D+02 xx 0.410202D+03 0.607857D+02 0.676332D+02 yx 0.281228D+02 0.416736D+01 0.463682D+01 yy 0.181137D+03 0.268417D+02 0.298654D+02 zx -0.213563D+02 -0.316468D+01 -0.352118D+01 zy -0.392155D+02 -0.581113D+01 -0.646576D+01 zz 0.258305D+03 0.382769D+02 0.425888D+02 ---------------------------------------------------------------------- Dipole orientation: 16 5.03861717 -1.07224174 3.15861102 9 -1.82629184 1.05368178 7.42046742 9 -10.53008569 -0.19158870 8.65347827 8 -2.83275254 -0.30111996 -0.47938982 7 -2.39737830 4.69800163 2.04216257 7 2.70484848 -2.18550815 -0.97019527 7 -3.80680644 4.96197180 -0.09537912 7 -5.01050146 7.82382006 2.85528178 7 8.45055681 -2.69006431 -14.17830409 6 -2.05658601 0.03221188 2.05255247 6 -0.22451509 -2.19833747 2.71522687 6 -0.64460965 2.59879795 2.27608264 6 -4.33915348 -0.02858769 3.85033508 6 -1.40864316 -4.76469251 2.04547327 6 2.30147400 -1.90630567 1.43020875 6 -4.13639244 0.47563054 6.43262288 6 -6.75801296 -0.60765353 2.95297222 6 5.20015467 -1.75477668 -1.62285282 6 -6.16610121 0.44025389 8.08980169 6 -8.85937827 -0.67225740 4.54109583 6 -3.16926987 6.40016576 3.77731071 6 6.74047079 -1.12237664 0.37162422 6 -8.52535397 -0.14217220 7.09070162 6 5.94007021 -1.97099396 -4.29725705 6 -5.33550524 6.86286099 0.49571310 6 8.48397808 -1.90928775 -5.05966470 6 4.05765930 -2.23948120 -6.15316131 6 9.13611695 -2.09056205 -7.59348415 6 4.69288341 -2.42466888 -8.69262695 6 7.24026281 -2.34829271 -9.43626358 6 7.90660409 -2.53760579 -12.05317983 1 0.08948725 -2.09802723 4.75704986 1 0.73693624 2.71253010 0.74892294 1 0.31704907 2.77960762 4.08557119 1 -1.70134252 -4.88650818 0.00964836 1 -3.22569255 -4.99417997 2.99989422 1 -0.15649954 -6.29916917 2.63294038 1 -3.49582840 1.31817032 -1.06876614 1 -6.95967775 -1.02220663 0.95879716 1 -5.91469774 0.85426806 10.07740458 1 -10.72899236 -1.12081899 3.83629993 1 -2.34384039 6.52018135 5.64175983 1 8.73242675 -0.67875795 0.35191100 1 -6.71678196 7.57735852 -0.82878948 1 9.97583720 -1.74094186 -3.66313198 1 2.09687820 -2.29407186 -5.56409888 1 11.10442869 -2.04520206 -8.16357957 1 3.22873322 -2.62610224 -10.11307927 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.234119D+01 0.595072D+01 0.198495D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.234119D+01 0.595072D+01 0.198495D+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 0.283215D+03 0.419681D+02 0.466958D+02 aniso 0.221594D+03 0.328368D+02 0.365358D+02 xx 0.308171D+03 0.456663D+02 0.508106D+02 yx -0.133759D+02 -0.198210D+01 -0.220538D+01 yy 0.167390D+03 0.248046D+02 0.275988D+02 zx -0.650808D+02 -0.964398D+01 -0.107304D+02 zy 0.283870D+02 0.420652D+01 0.468039D+01 zz 0.374083D+03 0.554334D+02 0.616779D+02 ---------------------------------------------------------------------- Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\25-Jul-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7267350476,-1.6 960795144,2.6115483438\F,-3.5502917995,-0.9460013683,1.7789619103\F,-7 .0141931669,-0.940453909,-1.3951799283\O,-0.8065095489,0.2436408324,-1 .2755439767\N,-2.0938862356,2.005851374,0.7416553385\N,1.5521390075,-1 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