Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_opt_water.com Output=isavuconazole_2113413_B3LYP_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-96884.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= 96886. 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 28-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=water) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.18271 5.32061 7.73137 F -0.32145 7.43413 1.37052 F 2.90968 10.19584 4.81127 O 2.67834 5.92771 5.02149 H 1.72133 5.75741 5.01003 N 5.21819 6.06486 1.62407 N 4.96745 8.13937 2.52021 N 4.75823 7.17758 3.46474 N 1.86734 7.70444 8.76489 N -0.07253 9.18319 15.99205 C 5.23766 7.41798 1.44442 C 4.90971 5.95287 2.90272 C 4.39672 7.53885 4.81795 C 2.88394 7.33325 5.12588 C 1.9923 8.12014 4.08966 C 1.19483 7.42095 3.17321 C 0.44637 8.12651 2.23665 C 0.41329 9.52804 2.22717 C 1.23689 10.17444 3.11729 C 2.02856 9.51669 4.01397 C 2.52966 7.84055 6.47331 C 2.18808 7.11252 7.60481 C 1.74549 5.47747 9.37765 C 1.6292 6.81768 9.75509 C 1.26651 7.30358 11.10114 C 1.08232 6.42474 12.18177 C 0.73818 6.90346 13.43915 C 0.57113 8.28358 13.64284 C 0.75583 9.17064 12.56876 C 1.09968 8.68266 11.31502 C 0.21598 8.78109 14.93916 H 5.46395 7.88342 0.49469 H 4.78301 5.03512 3.45869 H 1.19299 6.33905 3.12279 H -0.29667 10.04068 1.58081 H 2.52401 8.91636 6.60601 H 1.58808 4.59902 9.98771 H 1.21258 5.35518 12.05028 H 0.59902 6.21736 14.26806 H 0.62774 10.23671 12.72537 H 1.24363 9.36209 10.48285 H 4.66046 8.58585 4.95421 H 4.96461 6.92234 5.52129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7964 estimate D2E/DX2 ! ! R2 R(1,23) 1.7106 estimate D2E/DX2 ! ! R3 R(2,17) 1.3487 estimate D2E/DX2 ! ! R4 R(3,20) 1.3687 estimate D2E/DX2 ! ! R5 R(4,5) 0.9721 estimate D2E/DX2 ! ! R6 R(4,14) 1.4243 estimate D2E/DX2 ! ! R7 R(6,11) 1.3651 estimate D2E/DX2 ! ! R8 R(6,12) 1.3201 estimate D2E/DX2 ! ! R9 R(7,8) 1.3642 estimate D2E/DX2 ! ! R10 R(7,11) 1.3232 estimate D2E/DX2 ! ! R11 R(8,12) 1.356 estimate D2E/DX2 ! ! R12 R(8,13) 1.4465 estimate D2E/DX2 ! ! R13 R(9,22) 1.3413 estimate D2E/DX2 ! ! R14 R(9,24) 1.3504 estimate D2E/DX2 ! ! R15 R(10,31) 1.1634 estimate D2E/DX2 ! ! R16 R(11,32) 1.0816 estimate D2E/DX2 ! ! R17 R(12,33) 1.0805 estimate D2E/DX2 ! ! R18 R(13,14) 1.5574 estimate D2E/DX2 ! ! R19 R(13,42) 1.0883 estimate D2E/DX2 ! ! R20 R(13,43) 1.0942 estimate D2E/DX2 ! ! R21 R(14,15) 1.5773 estimate D2E/DX2 ! ! R22 R(14,21) 1.4827 estimate D2E/DX2 ! ! R23 R(15,16) 1.4017 estimate D2E/DX2 ! ! R24 R(15,20) 1.3991 estimate D2E/DX2 ! ! R25 R(16,17) 1.3911 estimate D2E/DX2 ! ! R26 R(16,34) 1.0831 estimate D2E/DX2 ! ! R27 R(17,18) 1.402 estimate D2E/DX2 ! ! R28 R(18,19) 1.3742 estimate D2E/DX2 ! ! R29 R(18,35) 1.0884 estimate D2E/DX2 ! ! R30 R(19,20) 1.3651 estimate D2E/DX2 ! ! R31 R(21,22) 1.3882 estimate D2E/DX2 ! ! R32 R(21,36) 1.084 estimate D2E/DX2 ! ! R33 R(23,24) 1.3972 estimate D2E/DX2 ! ! R34 R(23,37) 1.081 estimate D2E/DX2 ! ! R35 R(24,25) 1.4763 estimate D2E/DX2 ! ! R36 R(25,26) 1.405 estimate D2E/DX2 ! ! R37 R(25,30) 1.4055 estimate D2E/DX2 ! ! R38 R(26,27) 1.3887 estimate D2E/DX2 ! ! R39 R(26,38) 1.0855 estimate D2E/DX2 ! ! R40 R(27,28) 1.405 estimate D2E/DX2 ! ! R41 R(27,39) 1.085 estimate D2E/DX2 ! ! R42 R(28,29) 1.4052 estimate D2E/DX2 ! ! R43 R(28,31) 1.4332 estimate D2E/DX2 ! ! R44 R(29,30) 1.3886 estimate D2E/DX2 ! ! R45 R(29,40) 1.0851 estimate D2E/DX2 ! ! R46 R(30,41) 1.0839 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.6875 estimate D2E/DX2 ! ! A2 A(5,4,14) 108.4122 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.4088 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.1143 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.4315 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.6617 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.8833 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.7425 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.4996 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.0303 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.4688 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.5448 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.7169 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.7379 estimate D2E/DX2 ! ! A15 A(8,13,14) 113.2499 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.2684 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.3241 estimate D2E/DX2 ! ! A18 A(14,13,42) 109.7335 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.6167 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.6218 estimate D2E/DX2 ! ! A21 A(4,14,13) 104.8323 estimate D2E/DX2 ! ! A22 A(4,14,15) 111.2566 estimate D2E/DX2 ! ! A23 A(4,14,21) 111.6997 estimate D2E/DX2 ! ! A24 A(13,14,15) 110.6915 estimate D2E/DX2 ! ! A25 A(13,14,21) 111.506 estimate D2E/DX2 ! ! A26 A(15,14,21) 106.9328 estimate D2E/DX2 ! ! A27 A(14,15,16) 120.1518 estimate D2E/DX2 ! ! A28 A(14,15,20) 121.2562 estimate D2E/DX2 ! ! A29 A(16,15,20) 118.5088 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.558 estimate D2E/DX2 ! ! A31 A(15,16,34) 121.9838 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.3195 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.5727 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.6977 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.6202 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.8539 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.3579 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.6452 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.1206 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.7169 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.1249 estimate D2E/DX2 ! ! A42 A(15,20,19) 120.0983 estimate D2E/DX2 ! ! A43 A(14,21,22) 128.3229 estimate D2E/DX2 ! ! A44 A(14,21,36) 116.8757 estimate D2E/DX2 ! ! A45 A(22,21,36) 114.7993 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.2447 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.5429 estimate D2E/DX2 ! ! A48 A(9,22,21) 122.1666 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.668 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.3863 estimate D2E/DX2 ! ! A51 A(24,23,37) 127.9442 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.6528 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.7208 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.6237 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.8437 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.3959 estimate D2E/DX2 ! ! A57 A(26,25,30) 118.7603 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.8801 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.4933 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.6257 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.9549 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.3658 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.6792 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.5799 estimate D2E/DX2 ! ! A65 A(27,28,31) 120.1031 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.317 estimate D2E/DX2 ! ! A67 A(28,29,30) 120.0546 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.6276 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.3178 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.77 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.8461 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.3839 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9086 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9866 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.228 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 177.343 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.1862 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.403 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -167.7118 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -48.028 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 71.3882 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.1804 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.7552 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.2994 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.4805 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.1992 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -178.603 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.0108 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.5712 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 0.332 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -179.4583 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 178.5425 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -1.2477 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 102.9886 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -18.2357 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -137.0299 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -75.0496 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 163.7261 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 44.932 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.5962 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -177.069 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.7605 estimate D2E/DX2 ! ! D29 D(22,9,24,25) 179.8132 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 64.6695 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -55.3915 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -174.3027 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -175.5053 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 64.4337 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -54.4775 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -56.2816 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -176.3426 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 64.7462 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -3.4728 estimate D2E/DX2 ! ! D40 D(4,14,15,20) 179.8937 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 112.666 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -63.9675 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -125.691 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 57.6755 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 7.5626 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -171.8701 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -109.3695 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 71.1978 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 129.5027 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -49.9301 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -177.9419 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -2.2959 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.2168 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 174.4292 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 3.4353 estimate D2E/DX2 ! ! D56 D(14,15,20,19) -179.3456 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -173.2521 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 3.967 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.53 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -3.3457 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 4.6648 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -179.1509 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -178.8411 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 5.3457 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 5.0167 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -170.7965 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.2152 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 173.401 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 174.8982 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -2.2528 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 3.7081 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -178.948 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.8493 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.4947 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.5758 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.9629 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -178.9749 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.4122 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -176.3871 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 3.5873 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 4.2544 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -175.7713 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.8486 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 0.5141 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.1769 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -179.4604 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.8574 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.1115 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.1674 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.8636 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.061 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.9358 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 179.5829 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.2918 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.0668 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.9996 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.8088 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.1248 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.076 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.9546 estimate D2E/DX2 ! ! D101 D(31,28,29,30) -179.9905 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0211 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.0425 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.989 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.9267 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.0418 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 236 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182707 5.320613 7.731371 2 9 0 -0.321450 7.434127 1.370515 3 9 0 2.909675 10.195835 4.811267 4 8 0 2.678337 5.927714 5.021489 5 1 0 1.721328 5.757411 5.010029 6 7 0 5.218187 6.064862 1.624069 7 7 0 4.967447 8.139375 2.520211 8 7 0 4.758226 7.177579 3.464735 9 7 0 1.867341 7.704435 8.764889 10 7 0 -0.072527 9.183188 15.992047 11 6 0 5.237662 7.417978 1.444424 12 6 0 4.909713 5.952874 2.902724 13 6 0 4.396724 7.538848 4.817949 14 6 0 2.883940 7.333250 5.125879 15 6 0 1.992296 8.120138 4.089663 16 6 0 1.194830 7.420954 3.173208 17 6 0 0.446368 8.126508 2.236646 18 6 0 0.413290 9.528041 2.227168 19 6 0 1.236889 10.174443 3.117290 20 6 0 2.028559 9.516687 4.013971 21 6 0 2.529661 7.840550 6.473314 22 6 0 2.188079 7.112518 7.604814 23 6 0 1.745489 5.477474 9.377646 24 6 0 1.629197 6.817684 9.755088 25 6 0 1.266507 7.303576 11.101140 26 6 0 1.082319 6.424739 12.181773 27 6 0 0.738179 6.903458 13.439154 28 6 0 0.571128 8.283579 13.642838 29 6 0 0.755829 9.170643 12.568760 30 6 0 1.099680 8.682662 11.315015 31 6 0 0.215982 8.781089 14.939157 32 1 0 5.463951 7.883420 0.494689 33 1 0 4.783012 5.035117 3.458690 34 1 0 1.192990 6.339046 3.122791 35 1 0 -0.296669 10.040679 1.580807 36 1 0 2.524014 8.916360 6.606010 37 1 0 1.588079 4.599019 9.987709 38 1 0 1.212581 5.355183 12.050281 39 1 0 0.599016 6.217363 14.268059 40 1 0 0.627740 10.236706 12.725369 41 1 0 1.243626 9.362086 10.482851 42 1 0 4.660460 8.585848 4.954208 43 1 0 4.964608 6.922340 5.521290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155294 0.000000 3 F 5.729160 5.468635 0.000000 4 O 2.820936 4.959598 4.279552 0.000000 5 H 2.794524 4.497820 4.599052 0.972111 0.000000 6 N 6.860553 5.711983 5.705471 4.244068 4.877220 7 N 6.546479 5.458169 3.703025 4.048192 4.733945 8 N 5.318440 5.500426 3.786840 2.882982 3.691553 9 N 2.617293 7.716258 4.787970 4.222262 4.232162 10 N 9.393846 14.727877 11.615887 11.769389 11.642963 11 C 7.297766 5.559627 4.946882 4.643967 5.275948 12 C 5.581411 5.648614 5.064129 3.077148 3.826845 13 C 4.279073 5.844393 3.044822 2.364326 3.219962 14 C 3.366159 4.938366 2.879937 1.424325 1.961723 15 C 4.597351 3.635629 2.381347 2.479047 2.550093 16 C 5.115094 2.355627 3.650191 2.801196 2.533473 17 C 6.409362 1.348747 4.120518 4.191865 3.863910 18 C 7.150492 2.378691 3.654512 5.089305 4.865483 19 C 6.763430 3.604022 2.380804 4.872212 4.829836 20 C 5.608018 4.104566 1.368681 3.783917 3.901112 21 C 2.837810 5.859400 2.907607 2.406001 2.670969 22 C 1.796377 6.728124 4.222730 2.884039 2.964301 23 C 1.710551 8.497934 6.668589 4.477614 4.376646 24 C 2.577407 8.630532 6.123144 4.929473 4.862947 25 C 4.015832 9.860209 7.115312 6.391277 6.300724 26 C 4.715509 10.948641 8.478488 7.352821 7.231015 27 C 6.096790 12.126684 9.486600 8.693295 8.563303 28 C 6.806012 12.334025 9.333926 9.182488 9.068069 29 C 6.345002 11.383177 8.115958 8.436464 8.349656 30 C 5.031782 10.122822 6.918418 7.049139 6.978280 31 C 8.233777 13.645922 10.575048 10.609669 10.487911 32 H 8.348899 5.868543 5.523082 5.663599 6.238224 33 H 5.009880 6.014254 5.654367 2.769247 3.507459 34 H 4.822422 2.561875 4.546733 2.445507 2.044287 35 H 8.139764 2.615139 4.554183 6.132327 5.846218 36 H 3.783163 6.140365 2.237609 3.386226 3.629107 37 H 2.442405 9.270392 7.737346 5.255229 5.112429 38 H 4.426660 10.987842 8.872168 7.202788 7.070061 39 H 6.785317 12.987471 10.516573 9.481905 9.337144 40 H 7.178155 11.734058 8.236620 9.062126 8.988130 41 H 4.978556 9.444636 5.969734 6.609068 6.570667 42 H 4.951127 6.244097 2.382801 3.316476 4.079420 43 H 3.897302 6.740420 3.929714 2.542856 3.483865 6 7 8 9 10 6 N 0.000000 7 N 2.273663 0.000000 8 N 2.199490 1.364167 0.000000 9 N 8.056530 6.985401 6.060233 0.000000 10 N 15.625441 14.421555 13.575426 7.627687 0.000000 11 C 1.365128 1.323158 2.090289 8.064138 15.586770 12 C 1.320097 2.220459 1.355989 6.832933 14.373170 13 C 3.612244 2.442531 1.446509 4.690792 12.146544 14 C 4.395474 3.432251 2.509299 3.796531 11.412124 15 C 4.550790 3.363789 2.988197 4.695334 12.126843 16 C 4.519537 3.895532 3.583575 5.639107 13.001319 17 C 5.234108 4.529981 4.582662 6.694421 13.805683 18 C 5.953518 4.770180 5.092614 6.941297 13.777766 19 C 5.913468 4.291278 4.636995 6.196272 12.979080 20 C 5.272614 3.572866 3.636505 5.087383 12.165529 21 C 5.822063 4.653936 3.802312 2.389249 9.958933 22 C 6.785901 5.884939 4.873412 1.341273 8.929932 23 C 8.516021 8.030638 6.850508 2.312936 7.796653 24 C 8.919701 8.076771 7.034834 1.350383 6.884122 25 C 10.342391 9.382316 8.397777 2.445354 5.408043 26 C 11.344604 10.553671 9.490301 3.732155 4.843645 27 C 12.663726 11.774443 10.757553 4.874969 3.517339 28 C 13.075499 11.960821 11.061139 5.080351 2.596608 29 C 12.220670 10.944157 10.142719 4.225477 3.522105 30 C 10.850318 9.623064 8.790741 2.837142 4.847600 31 C 14.480729 13.312342 12.444500 6.481339 1.163400 32 H 2.154774 2.101135 3.133278 9.020191 16.507880 33 H 2.148392 3.248258 2.142614 6.616808 14.066549 34 H 4.303900 4.225022 3.678447 5.843997 13.240409 35 H 6.798723 5.675240 6.107249 7.858245 14.438468 36 H 6.341084 4.823673 4.228791 2.561394 9.742223 37 H 9.234547 8.928481 7.697272 3.349162 7.734617 38 H 11.191712 10.614753 9.465956 4.091637 5.642929 39 H 13.462187 12.680270 11.616060 5.839941 3.495600 40 H 12.716735 11.286147 10.591436 4.861523 3.503064 41 H 10.254113 8.874993 8.147296 2.467432 5.667054 42 H 4.213817 2.493576 2.052148 4.806214 12.024636 43 H 3.998488 3.238465 2.082585 4.552545 11.837268 11 12 13 14 15 11 C 0.000000 12 C 2.093017 0.000000 13 C 3.478859 2.539007 0.000000 14 C 4.370389 3.309322 1.557436 0.000000 15 C 4.245317 3.823242 2.578677 1.577329 0.000000 16 C 4.396953 4.003595 3.601555 2.583352 1.401678 17 C 4.907762 5.008971 4.755395 3.862471 2.413215 18 C 5.323497 5.784117 5.151386 4.395878 2.818570 19 C 5.138362 5.599761 4.452321 3.849621 2.395061 20 C 4.615787 4.715579 3.188484 2.595267 1.399069 21 C 5.727266 4.687972 2.513400 1.482716 2.459415 22 C 6.880673 5.555332 3.581408 2.584195 3.661955 23 C 8.882389 7.222391 5.662963 4.776766 5.916701 24 C 9.080116 7.646213 5.705666 4.823874 5.824540 25 C 10.441998 9.072561 7.023681 6.190373 7.096080 26 C 11.556127 10.048500 8.151836 7.338724 8.317733 27 C 12.821218 11.371968 9.386898 8.596485 9.511367 28 C 13.089198 11.815479 9.647200 8.876419 9.659689 29 C 12.120623 11.001865 8.717450 7.956214 8.632931 30 C 10.777332 9.629888 7.375003 6.581026 7.301980 31 C 14.463166 13.225189 11.020917 10.272033 11.013794 32 H 1.081591 3.135733 4.466350 5.329828 5.003225 33 H 3.153094 1.080476 2.874973 3.415759 4.207562 34 H 4.510031 3.743206 3.817983 2.803590 2.178536 35 H 6.125845 6.750113 6.226250 5.478502 3.901563 36 H 6.020881 5.309250 2.932873 2.196946 2.692340 37 H 9.708435 7.941233 6.577043 5.726488 6.881033 38 H 11.529987 9.884524 8.198401 7.392803 8.463118 39 H 13.689563 12.158244 10.270029 9.489233 10.448039 40 H 12.508250 11.539968 9.165750 8.442319 8.995404 41 H 10.071000 9.084121 6.734786 5.958519 6.555593 42 H 3.743750 3.347128 1.088270 2.180481 2.843136 43 H 4.115951 2.792806 1.094195 2.157400 3.509831 16 17 18 19 20 16 C 0.000000 17 C 1.391097 0.000000 18 C 2.438363 1.401955 0.000000 19 C 2.754378 2.365268 1.374215 0.000000 20 C 2.407090 2.755868 2.408711 1.365072 0.000000 21 C 3.584485 4.729824 5.035515 4.287332 3.018096 22 C 4.552011 5.734018 6.156598 5.515253 4.324307 23 C 6.524982 7.726511 8.325334 7.842974 6.720445 24 C 6.623727 7.722634 8.092839 7.448631 6.356456 25 C 7.929125 8.940308 9.188232 8.484375 7.463682 26 C 9.064179 10.109698 10.448552 9.810659 8.784560 27 C 10.289119 11.272852 11.519662 10.839231 9.865502 28 C 10.523606 11.407956 11.484386 10.714745 9.816300 29 C 9.567159 10.389349 10.353434 9.516791 8.655865 30 C 8.239538 9.118822 9.152855 8.333483 7.407001 31 C 11.884682 12.721452 12.735444 11.947394 11.098929 32 H 5.061001 5.316921 5.587078 5.476758 5.182164 33 H 4.318422 5.464117 6.387291 6.253336 5.289595 34 H 1.083084 2.130192 3.402905 3.835652 3.404377 35 H 3.409292 2.155523 1.088403 2.174965 3.406103 36 H 3.973298 4.902226 4.899343 3.925638 2.706388 37 H 7.386162 8.592186 9.268300 8.855018 7.750034 38 H 9.114283 10.226180 10.702577 10.150083 9.086595 39 H 11.175838 12.182899 12.489121 11.849262 10.866253 40 H 9.974659 10.700427 10.524278 9.627571 8.852637 41 H 7.563151 8.376286 8.298994 7.410227 6.518162 42 H 4.066882 5.035346 5.134484 4.197468 2.945744 43 H 4.469153 5.714315 6.193175 5.500116 4.197979 21 22 23 24 25 21 C 0.000000 22 C 1.388165 0.000000 23 C 3.825467 2.451976 0.000000 24 C 3.553467 2.241195 1.397193 0.000000 25 C 4.827077 3.620786 2.556268 1.476310 0.000000 26 C 6.056882 4.758603 3.033189 2.518389 1.405008 27 C 7.253308 6.015433 4.420854 3.791255 2.430131 28 C 7.445415 6.359532 5.238818 4.287535 2.811439 29 C 6.486146 5.561293 4.980174 3.770403 2.429123 30 C 5.118209 4.173195 3.800487 2.488354 1.405508 31 C 8.826563 7.775981 6.647080 5.720726 4.244646 32 H 6.660019 7.866353 9.925848 10.079490 11.421539 33 H 4.694252 5.314096 6.667553 7.264208 8.713137 34 H 3.907327 4.655856 6.338042 6.663838 8.036776 35 H 6.063442 7.144002 9.261962 8.995306 10.028559 36 H 1.083978 2.089093 4.484864 3.888680 4.938481 37 H 4.872892 3.515091 1.081036 2.231205 2.942408 38 H 6.246144 4.878729 2.727989 2.753251 2.167951 39 H 8.192690 6.908347 5.077202 4.667822 3.413910 40 H 6.960392 6.198007 5.925108 4.638448 3.413121 41 H 4.477203 3.773015 4.069835 2.674376 2.149481 42 H 2.720929 3.912682 6.142137 5.946714 7.137781 43 H 2.770997 3.476543 5.227030 5.390822 6.704925 26 27 28 29 30 26 C 0.000000 27 C 1.388744 0.000000 28 C 2.418949 1.405036 0.000000 29 C 2.792193 2.428585 1.405219 0.000000 30 C 2.418633 2.794319 2.420205 1.388609 0.000000 31 C 3.729087 2.459308 1.433209 2.462107 3.731624 32 H 12.566399 13.814935 14.034731 13.023308 11.694661 33 H 9.576970 10.929823 11.489532 10.784904 9.412405 34 H 9.060063 10.341797 10.716310 9.870936 8.521372 35 H 11.285261 12.309893 12.220191 11.072481 9.927175 36 H 6.275013 7.343898 7.330152 6.224590 4.925248 37 H 2.898787 4.236182 5.288680 5.315469 4.321622 38 H 1.085453 2.133350 3.394584 3.877522 3.409616 39 H 2.151552 1.084978 2.158918 3.410875 3.879282 40 H 3.877271 3.410605 2.158624 1.085091 2.151018 41 H 3.397111 3.878151 3.406017 2.150724 1.083898 42 H 8.349322 9.497844 9.607616 8.577268 7.290294 43 H 7.725400 8.975279 9.333551 8.510906 7.183568 31 32 33 34 35 31 C 0.000000 32 H 15.394468 0.000000 33 H 12.910894 4.166751 0.000000 34 H 12.105562 5.247201 3.834230 0.000000 35 H 13.427393 6.246452 7.374636 4.277720 0.000000 36 H 8.647927 6.859915 5.483862 4.532878 5.871372 37 H 6.624892 10.766945 7.281886 7.093017 10.190188 38 H 4.590822 12.569719 9.309450 8.981562 11.568993 39 H 2.677644 14.702009 11.651008 11.161748 13.281053 40 H 2.681273 13.361004 11.410265 10.378861 11.184553 41 H 4.610019 10.943536 8.977124 7.956872 9.059767 42 H 10.931181 4.585446 3.854774 4.519464 6.170048 43 H 10.709837 5.141958 2.801590 4.507564 7.275471 36 37 38 39 40 36 H 0.000000 37 H 5.563389 0.000000 38 H 6.636409 2.228674 0.000000 39 H 8.348485 4.681739 2.457307 0.000000 40 H 6.541080 6.340390 4.962565 4.305326 0.000000 41 H 4.107062 4.801106 4.302682 4.963124 2.484585 42 H 2.720678 7.118319 8.525217 10.433258 8.909495 43 H 3.333052 6.061985 7.691646 9.801089 9.038374 41 42 43 41 H 0.000000 42 H 6.545471 0.000000 43 H 6.664470 1.783633 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3111362 0.0576752 0.0545441 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2786.7581134270 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 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. Inv3: Mode=1 IEnd= 37956747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 945 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1329. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2881 1386. EnCoef did 5 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.01059 SCF Done: E(RB3LYP) = -1754.75116344 A.U. after 21 cycles NFock= 21 Conv=0.47D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95046 -24.70960 -24.70945 -19.19002 -14.43048 Alpha occ. eigenvalues -- -14.36791 -14.36596 -14.34861 -14.33377 -10.29999 Alpha occ. eigenvalues -- -10.28657 -10.27691 -10.26984 -10.26555 -10.26105 Alpha occ. eigenvalues -- -10.25946 -10.25241 -10.25024 -10.24569 -10.24473 Alpha occ. eigenvalues -- -10.23969 -10.23221 -10.22777 -10.22223 -10.22150 Alpha occ. eigenvalues -- -10.21762 -10.21306 -10.20477 -10.19953 -10.17656 Alpha occ. eigenvalues -- -8.01023 -5.97389 -5.97025 -5.96801 -1.22161 Alpha occ. eigenvalues -- -1.21590 -1.08462 -1.06663 -0.99510 -0.91971 Alpha occ. eigenvalues -- -0.91378 -0.88605 -0.87122 -0.85190 -0.83449 Alpha occ. eigenvalues -- -0.83109 -0.80645 -0.77403 -0.77258 -0.74998 Alpha occ. eigenvalues -- -0.74263 -0.72038 -0.67211 -0.66058 -0.63494 Alpha occ. eigenvalues -- -0.63371 -0.61903 -0.61179 -0.60319 -0.59493 Alpha occ. eigenvalues -- -0.57715 -0.56762 -0.55089 -0.54453 -0.53691 Alpha occ. eigenvalues -- -0.52713 -0.51641 -0.50439 -0.49916 -0.49250 Alpha occ. eigenvalues -- -0.47831 -0.47236 -0.46617 -0.46062 -0.45882 Alpha occ. eigenvalues -- -0.44845 -0.44608 -0.44346 -0.43643 -0.43463 Alpha occ. eigenvalues -- -0.42993 -0.42711 -0.41865 -0.41646 -0.40993 Alpha occ. eigenvalues -- -0.40880 -0.38894 -0.38701 -0.37723 -0.37447 Alpha occ. eigenvalues -- -0.37197 -0.36546 -0.36248 -0.35010 -0.34266 Alpha occ. eigenvalues -- -0.33776 -0.32263 -0.31878 -0.31325 -0.30572 Alpha occ. eigenvalues -- -0.29685 -0.28847 -0.27773 -0.27298 -0.26104 Alpha occ. eigenvalues -- -0.25602 -0.23765 -0.18715 Alpha virt. eigenvalues -- -0.15508 -0.07510 -0.02723 -0.01925 -0.00465 Alpha virt. eigenvalues -- 0.00002 0.00322 0.00844 0.02383 0.03246 Alpha virt. eigenvalues -- 0.04515 0.05869 0.07968 0.09540 0.09742 Alpha virt. eigenvalues -- 0.10184 0.11416 0.12077 0.12947 0.13197 Alpha virt. eigenvalues -- 0.14203 0.14571 0.14746 0.15544 0.16107 Alpha virt. eigenvalues -- 0.16787 0.16802 0.16938 0.18081 0.18137 Alpha virt. eigenvalues -- 0.19360 0.19829 0.19981 0.20964 0.21712 Alpha virt. eigenvalues -- 0.22650 0.23257 0.24201 0.24724 0.25624 Alpha virt. eigenvalues -- 0.26685 0.28154 0.28669 0.29345 0.29817 Alpha virt. eigenvalues -- 0.31441 0.31820 0.33303 0.33871 0.34697 Alpha virt. eigenvalues -- 0.35651 0.36558 0.37940 0.39126 0.39678 Alpha virt. eigenvalues -- 0.40434 0.41700 0.43480 0.44174 0.45927 Alpha virt. eigenvalues -- 0.46515 0.47393 0.48352 0.48586 0.49001 Alpha virt. eigenvalues -- 0.49467 0.50452 0.51224 0.52301 0.52615 Alpha virt. eigenvalues -- 0.53156 0.53167 0.53389 0.53954 0.54348 Alpha virt. eigenvalues -- 0.54707 0.55156 0.55914 0.56517 0.56857 Alpha virt. eigenvalues -- 0.57383 0.57598 0.58125 0.58578 0.58902 Alpha virt. eigenvalues -- 0.59297 0.59971 0.60327 0.61153 0.61245 Alpha virt. eigenvalues -- 0.62773 0.62977 0.63680 0.64174 0.64556 Alpha virt. eigenvalues -- 0.64894 0.65183 0.65296 0.65966 0.66614 Alpha virt. eigenvalues -- 0.68825 0.69164 0.69228 0.70271 0.71038 Alpha virt. eigenvalues -- 0.71102 0.71924 0.72749 0.73845 0.74893 Alpha virt. eigenvalues -- 0.75035 0.75869 0.76311 0.76590 0.77269 Alpha virt. eigenvalues -- 0.77812 0.77974 0.78564 0.78745 0.79256 Alpha virt. eigenvalues -- 0.80819 0.81105 0.81478 0.81816 0.82279 Alpha virt. eigenvalues -- 0.82576 0.83190 0.84490 0.84820 0.85280 Alpha virt. eigenvalues -- 0.85628 0.86361 0.86639 0.87502 0.87759 Alpha virt. eigenvalues -- 0.88500 0.89042 0.89505 0.90129 0.91235 Alpha virt. eigenvalues -- 0.91631 0.92801 0.93161 0.93923 0.94948 Alpha virt. eigenvalues -- 0.95781 0.96536 0.97664 0.98261 0.99600 Alpha virt. eigenvalues -- 1.00214 1.01610 1.03103 1.04329 1.04931 Alpha 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F 0.000000 0.000000 0.000000 -0.000015 -0.000009 0.018692 4 O 0.000000 0.000000 0.004660 0.008878 -0.000000 0.002894 5 H 0.000000 0.000000 -0.000164 0.000739 -0.000000 -0.000031 6 N 0.000000 -0.042449 -0.031957 0.000005 0.000000 -0.000000 7 N 0.000000 -0.048791 0.003666 -0.000040 -0.000000 -0.000006 8 N 0.000000 0.005579 -0.041920 0.000127 -0.000000 0.000018 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000461 10 N 0.898329 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398394 0.005161 -0.000006 0.000000 -0.000000 12 C 0.000000 0.005921 0.386365 0.000643 -0.000000 -0.000005 13 C 0.000000 -0.000146 0.001530 -0.000650 0.000000 -0.001097 14 C 0.000000 0.000002 -0.000195 -0.010467 0.000011 -0.026972 15 C -0.000000 0.000003 0.000099 -0.045434 0.000508 -0.009195 16 C 0.000000 0.000004 0.000043 0.353068 0.005750 -0.000236 17 C 0.000000 0.000001 0.000000 -0.020640 -0.043349 0.000009 18 C -0.000000 0.000000 0.000000 0.006686 0.358816 -0.000014 19 C -0.000000 0.000000 0.000000 -0.000062 -0.033826 0.000151 20 C 0.000000 -0.000000 -0.000004 0.004105 0.003061 0.000646 21 C -0.000000 -0.000000 0.000033 0.000568 0.000002 0.342768 22 C 0.000000 -0.000000 0.000000 -0.000005 -0.000000 -0.027827 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000035 24 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000451 25 C 0.001120 0.000000 0.000000 -0.000000 0.000000 -0.000009 26 C 0.005163 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041504 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.218784 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041583 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004709 -0.000000 -0.000000 0.000000 -0.000000 -0.000009 31 C 4.707412 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.549477 -0.000141 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000141 0.512065 0.000067 0.000000 -0.000001 34 H -0.000000 0.000000 0.000067 0.581191 -0.000150 -0.000028 35 H 0.000000 0.000000 0.000000 -0.000150 0.596052 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000028 0.000000 0.519611 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000217 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.006446 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006625 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000194 -0.000000 -0.000000 0.000000 -0.000000 0.000093 42 H 0.000000 -0.000021 -0.000097 -0.000001 -0.000000 0.000667 43 H -0.000000 0.000006 0.001227 -0.000009 -0.000000 0.000073 37 38 39 40 41 42 1 S -0.027205 0.000011 -0.000000 -0.000000 0.000110 -0.000022 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 0.013096 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002984 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000215 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000186 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004592 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028265 9 N 0.004330 -0.000005 0.000001 -0.000003 0.017576 0.000004 10 N 0.000000 -0.000001 0.000562 0.000539 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000016 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.004190 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.364258 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.027898 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006971 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000048 17 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000087 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001756 21 C -0.000086 0.000000 0.000000 -0.000000 -0.000045 -0.000690 22 C 0.002128 -0.000002 -0.000000 0.000000 -0.000334 0.000065 23 C 0.355656 0.004952 0.000006 0.000001 0.000576 0.000000 24 C -0.005934 -0.012087 -0.000179 -0.000175 -0.013030 -0.000000 25 C -0.005971 -0.035378 0.002938 0.003164 -0.040924 -0.000000 26 C 0.002609 0.367374 -0.029397 0.000556 0.005039 0.000000 27 C 0.000096 -0.032766 0.374375 0.004419 0.000477 -0.000000 28 C 0.000000 0.003600 -0.041081 -0.041996 0.003783 0.000000 29 C 0.000003 0.000552 0.004325 0.375005 -0.036164 0.000000 30 C -0.000219 0.004984 0.000623 -0.029911 0.371856 0.000000 31 C 0.000000 -0.000217 -0.006446 -0.006625 -0.000194 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000097 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000093 0.000667 37 H 0.476427 0.002258 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002258 0.573790 -0.004980 0.000015 -0.000142 0.000000 39 H -0.000002 -0.004980 0.560828 -0.000145 0.000015 0.000000 40 H 0.000000 0.000015 -0.000145 0.563197 -0.004932 0.000000 41 H -0.000010 -0.000142 0.000015 -0.004932 0.562342 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.529888 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020108 43 1 S 0.001101 2 F -0.000000 3 F 0.000126 4 O -0.001452 5 H -0.000273 6 N 0.000105 7 N 0.002617 8 N -0.035704 9 N -0.000028 10 N 0.000000 11 C -0.000222 12 C -0.001011 13 C 0.378876 14 C -0.037867 15 C 0.005549 16 C 0.000007 17 C -0.000000 18 C 0.000000 19 C -0.000000 20 C 0.000021 21 C -0.002561 22 C 0.001243 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001227 34 H -0.000009 35 H -0.000000 36 H 0.000073 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020108 43 H 0.541219 Mulliken charges: 1 1 S 0.369018 2 F -0.302218 3 F -0.311444 4 O -0.567193 5 H 0.344140 6 N -0.500594 7 N -0.295272 8 N -0.270073 9 N -0.494494 10 N -0.527701 11 C 0.210870 12 C 0.292924 13 C -0.026436 14 C 0.185048 15 C 0.021085 16 C -0.201126 17 C 0.341260 18 C -0.183048 19 C -0.191186 20 C 0.289941 21 C -0.065267 22 C 0.090933 23 C -0.303031 24 C 0.291905 25 C 0.096087 26 C -0.129863 27 C -0.090682 28 C 0.099263 29 C -0.085604 30 C -0.112873 31 C 0.261053 32 H 0.132161 33 H 0.159523 34 H 0.122394 35 H 0.113228 36 H 0.174034 37 H 0.195920 38 H 0.128040 39 H 0.138557 40 H 0.136890 41 H 0.133911 42 H 0.162853 43 H 0.167070 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.369018 2 F -0.302218 3 F -0.311444 4 O -0.223053 6 N -0.500594 7 N -0.295272 8 N -0.270073 9 N -0.494494 10 N -0.527701 11 C 0.343031 12 C 0.452448 13 C 0.303487 14 C 0.185048 15 C 0.021085 16 C -0.078732 17 C 0.341260 18 C -0.069821 19 C -0.191186 20 C 0.289941 21 C 0.108767 22 C 0.090933 23 C -0.107111 24 C 0.291905 25 C 0.096087 26 C -0.001823 27 C 0.047874 28 C 0.099263 29 C 0.051286 30 C 0.021037 31 C 0.261053 Electronic spatial extent (au): = 102100.8229 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2198 Y= -9.4422 Z= 6.3680 Tot= 11.3910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.7720 YY= -318.1790 ZZ= -184.0301 XY= -9.3725 XZ= 38.2946 YZ= -37.9482 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.8884 YY= -89.5186 ZZ= 44.6302 XY= -9.3725 XZ= 38.2946 YZ= -37.9482 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1160.0980 YYY= -5691.2923 ZZZ= -5232.3357 XYY= -540.5691 XXY= -1402.4349 XXZ= -1152.7676 XZZ= 68.5072 YZZ= -2351.3402 YYZ= -2071.0302 XYZ= 196.6909 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7896.8063 YYYY= -81507.6585 ZZZZ= -112291.8832 XXXY= -8378.9167 XXXZ= -5445.6359 YYYX= -10349.8580 YYYZ= -38396.2573 ZZZX= -908.8850 ZZZY= -52683.7305 XXYY= -12437.0451 XXZZ= -12449.4936 YYZZ= -36319.3448 XXYZ= -9013.8098 YYXZ= -947.2793 ZZXY= 46.8507 N-N= 2.786758113427D+03 E-N=-9.679296741352D+03 KE= 1.741325616484D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.001536035 0.001831299 0.005101658 2 9 -0.002073725 -0.003106890 -0.003309764 3 9 0.003315191 0.003016958 0.003058614 4 8 -0.002416634 0.002107239 -0.000082939 5 1 0.002643126 -0.000880357 -0.000150957 6 7 0.000443134 0.001547124 -0.002553046 7 7 -0.000054037 -0.001955674 -0.000244479 8 7 -0.000318313 -0.002327708 -0.001927302 9 7 -0.000610137 0.000113368 0.002716804 10 7 -0.000311995 0.000487747 0.001134894 11 6 0.000963446 0.001455616 -0.003353798 12 6 -0.001591496 0.000727705 0.005888805 13 6 0.000785678 0.000670947 0.004367463 14 6 -0.002132889 -0.004842199 -0.001783203 15 6 0.002906732 0.000699475 0.002904344 16 6 0.000550487 -0.001431121 -0.001699872 17 6 0.001132836 0.003817364 0.003588322 18 6 -0.000854501 -0.007002471 0.000337999 19 6 0.003235818 0.015026025 0.002635139 20 6 -0.007435252 -0.009645328 -0.007583860 21 6 0.000135343 -0.000009368 0.002272796 22 6 0.000560495 -0.003339219 -0.002171612 23 6 0.002103465 -0.003915678 -0.006574623 24 6 -0.000020351 0.006311695 -0.000836417 25 6 -0.000314067 0.000305296 0.000777048 26 6 0.000331019 -0.002085131 -0.000440096 27 6 -0.000298630 -0.000825591 0.001586752 28 6 0.000354065 -0.000761565 -0.001182472 29 6 -0.000197402 0.002355419 0.000006681 30 6 0.000011973 0.000433419 -0.000144347 31 6 0.000489432 -0.000639846 -0.001852141 32 1 0.000062648 0.000048033 -0.000021675 33 1 0.000126239 0.000663599 0.000263424 34 1 -0.000379605 0.000278956 0.000958469 35 1 0.000146284 0.000018924 -0.000605897 36 1 0.000329895 0.000059327 -0.000002642 37 1 0.000262967 -0.000016179 -0.000459709 38 1 -0.000259479 0.000829574 0.000476997 39 1 0.000206018 -0.000100337 -0.000840332 40 1 0.000181115 -0.000406475 -0.000554085 41 1 -0.000273993 0.000263285 0.000869064 42 1 0.000128976 -0.000641945 0.000339445 43 1 -0.000327841 0.000864688 -0.000909453 ------------------------------------------------------------------- Cartesian Forces: Max 0.015026025 RMS 0.002703452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009139960 RMS 0.001424486 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00995 0.01077 0.01079 Eigenvalues --- 0.01329 0.01370 0.01399 0.01485 0.01608 Eigenvalues --- 0.01649 0.01649 0.01731 0.01760 0.01871 Eigenvalues --- 0.01963 0.02020 0.02021 0.02086 0.02093 Eigenvalues --- 0.02096 0.02123 0.02129 0.02130 0.02143 Eigenvalues --- 0.02153 0.02163 0.02166 0.02166 0.02222 Eigenvalues --- 0.02245 0.02253 0.02272 0.02386 0.02420 Eigenvalues --- 0.02449 0.02485 0.04218 0.05486 0.05696 Eigenvalues --- 0.06848 0.07529 0.09511 0.12886 0.15955 Eigenvalues --- 0.15967 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16966 0.17689 0.22000 0.22000 0.22077 Eigenvalues --- 0.22965 0.23134 0.23326 0.23484 0.23648 Eigenvalues --- 0.23969 0.24000 0.24943 0.24955 0.24982 Eigenvalues --- 0.24982 0.24988 0.24990 0.24995 0.24999 Eigenvalues --- 0.25000 0.25000 0.25452 0.26253 0.27029 Eigenvalues --- 0.33859 0.34260 0.34332 0.34996 0.34998 Eigenvalues --- 0.35013 0.35343 0.35386 0.35400 0.35518 Eigenvalues --- 0.35527 0.35624 0.35803 0.35869 0.35937 Eigenvalues --- 0.38706 0.40532 0.41152 0.41816 0.41862 Eigenvalues --- 0.42115 0.43504 0.44067 0.44758 0.44783 Eigenvalues --- 0.45528 0.45795 0.46082 0.46310 0.47550 Eigenvalues --- 0.47640 0.49157 0.49960 0.51076 0.51231 Eigenvalues --- 0.52478 0.52948 0.52998 0.55029 0.55289 Eigenvalues --- 0.57563 0.61161 1.25595 RFO step: Lambda=-1.70023490D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03576352 RMS(Int)= 0.00058780 Iteration 2 RMS(Cart)= 0.00091383 RMS(Int)= 0.00002230 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00002230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39466 -0.00196 0.00000 -0.00741 -0.00741 3.38725 R2 3.23247 -0.00590 0.00000 -0.01707 -0.01708 3.21539 R3 2.54876 0.00490 0.00000 0.00884 0.00884 2.55760 R4 2.58643 0.00541 0.00000 0.01053 0.01053 2.59697 R5 1.83702 -0.00245 0.00000 -0.00460 -0.00460 1.83242 R6 2.69158 -0.00123 0.00000 -0.00292 -0.00292 2.68866 R7 2.57972 0.00002 0.00000 0.00043 0.00044 2.58016 R8 2.49462 0.00453 0.00000 0.00744 0.00743 2.50206 R9 2.57790 0.00119 0.00000 0.00190 0.00190 2.57980 R10 2.50041 0.00047 0.00000 0.00084 0.00084 2.50125 R11 2.56245 -0.00326 0.00000 -0.00632 -0.00633 2.55612 R12 2.73351 0.00169 0.00000 0.00435 0.00435 2.73786 R13 2.53464 0.00134 0.00000 0.00240 0.00241 2.53705 R14 2.55185 -0.00323 0.00000 -0.00580 -0.00579 2.54606 R15 2.19851 0.00127 0.00000 0.00101 0.00101 2.19952 R16 2.04391 0.00005 0.00000 0.00014 0.00014 2.04406 R17 2.04180 -0.00044 0.00000 -0.00122 -0.00122 2.04058 R18 2.94313 -0.00002 0.00000 -0.00006 -0.00006 2.94307 R19 2.05653 -0.00054 0.00000 -0.00155 -0.00155 2.05498 R20 2.06773 -0.00124 0.00000 -0.00360 -0.00360 2.06413 R21 2.98072 0.00034 0.00000 0.00132 0.00132 2.98204 R22 2.80193 -0.00007 0.00000 -0.00020 -0.00020 2.80173 R23 2.64879 -0.00081 0.00000 -0.00207 -0.00210 2.64669 R24 2.64386 0.00097 0.00000 0.00223 0.00223 2.64608 R25 2.62879 -0.00052 0.00000 -0.00147 -0.00150 2.62729 R26 2.04673 -0.00032 0.00000 -0.00090 -0.00090 2.04583 R27 2.64931 0.00052 0.00000 0.00102 0.00103 2.65034 R28 2.59689 0.00567 0.00000 0.01151 0.01155 2.60844 R29 2.05678 0.00027 0.00000 0.00078 0.00078 2.05756 R30 2.57961 0.00210 0.00000 0.00437 0.00440 2.58401 R31 2.62325 -0.00256 0.00000 -0.00535 -0.00535 2.61790 R32 2.04842 0.00006 0.00000 0.00016 0.00016 2.04858 R33 2.64031 0.00428 0.00000 0.00923 0.00923 2.64954 R34 2.04286 -0.00028 0.00000 -0.00079 -0.00079 2.04207 R35 2.78982 -0.00017 0.00000 -0.00049 -0.00049 2.78933 R36 2.65508 0.00046 0.00000 0.00101 0.00101 2.65609 R37 2.65602 0.00085 0.00000 0.00188 0.00188 2.65790 R38 2.62435 -0.00056 0.00000 -0.00115 -0.00115 2.62319 R39 2.05121 -0.00091 0.00000 -0.00255 -0.00255 2.04865 R40 2.65513 0.00057 0.00000 0.00129 0.00129 2.65643 R41 2.05031 -0.00061 0.00000 -0.00170 -0.00170 2.04861 R42 2.65548 0.00056 0.00000 0.00125 0.00126 2.65673 R43 2.70837 -0.00075 0.00000 -0.00183 -0.00183 2.70654 R44 2.62409 -0.00104 0.00000 -0.00220 -0.00220 2.62189 R45 2.05053 -0.00050 0.00000 -0.00141 -0.00141 2.04912 R46 2.04827 -0.00054 0.00000 -0.00151 -0.00151 2.04676 A1 1.54789 -0.00024 0.00000 -0.00146 -0.00149 1.54640 A2 1.89215 0.00246 0.00000 0.01521 0.01521 1.90736 A3 1.78737 0.00102 0.00000 0.00603 0.00603 1.79340 A4 1.78223 0.00218 0.00000 0.00808 0.00808 1.79031 A5 1.90994 -0.00017 0.00000 -0.00168 -0.00169 1.90825 A6 2.10594 0.00153 0.00000 0.00659 0.00659 2.11254 A7 2.26689 -0.00136 0.00000 -0.00487 -0.00487 2.26202 A8 1.96773 -0.00165 0.00000 -0.00625 -0.00625 1.96148 A9 2.01585 -0.00250 0.00000 -0.01013 -0.01013 2.00572 A10 2.14728 0.00128 0.00000 0.00523 0.00523 2.15251 A11 2.12003 0.00122 0.00000 0.00491 0.00491 2.12493 A12 1.92937 -0.00052 0.00000 -0.00229 -0.00230 1.92707 A13 2.21163 0.00081 0.00000 0.00457 0.00457 2.21619 A14 2.14218 -0.00029 0.00000 -0.00226 -0.00226 2.13992 A15 1.97658 -0.00187 0.00000 -0.00840 -0.00839 1.96819 A16 1.87219 0.00074 0.00000 0.00427 0.00428 1.87647 A17 1.90807 0.00030 0.00000 -0.00056 -0.00056 1.90751 A18 1.91521 0.00050 0.00000 0.00298 0.00299 1.91820 A19 1.87827 0.00079 0.00000 0.00380 0.00379 1.88206 A20 1.91326 -0.00047 0.00000 -0.00213 -0.00214 1.91112 A21 1.82967 -0.00005 0.00000 0.00003 0.00007 1.82974 A22 1.94179 0.00025 0.00000 0.00797 0.00795 1.94974 A23 1.94953 0.00084 0.00000 0.00894 0.00891 1.95844 A24 1.93193 0.00017 0.00000 -0.00273 -0.00277 1.92916 A25 1.94615 -0.00134 0.00000 -0.01350 -0.01351 1.93263 A26 1.86633 0.00012 0.00000 -0.00074 -0.00084 1.86549 A27 2.09704 -0.00076 0.00000 -0.00269 -0.00268 2.09437 A28 2.11632 0.00166 0.00000 0.00693 0.00694 2.12326 A29 2.06837 -0.00090 0.00000 -0.00427 -0.00429 2.06408 A30 2.08668 -0.00102 0.00000 -0.00618 -0.00627 2.08041 A31 2.12902 0.00003 0.00000 0.00059 0.00056 2.12958 A32 2.06507 0.00101 0.00000 0.00678 0.00675 2.07182 A33 2.06948 -0.00143 0.00000 -0.00466 -0.00473 2.06475 A34 2.08912 0.00027 0.00000 0.00209 0.00202 2.09114 A35 2.12267 0.00120 0.00000 0.00382 0.00374 2.12642 A36 2.03949 0.00356 0.00000 0.01628 0.01627 2.05576 A37 2.08319 -0.00191 0.00000 -0.00837 -0.00847 2.07472 A38 2.15802 -0.00160 0.00000 -0.00646 -0.00656 2.15146 A39 2.14886 -0.00914 0.00000 -0.03511 -0.03499 2.11387 A40 2.07200 -0.00267 0.00000 -0.01082 -0.01085 2.06115 A41 2.11403 -0.00363 0.00000 -0.01467 -0.01469 2.09934 A42 2.09611 0.00631 0.00000 0.02566 0.02570 2.12182 A43 2.23966 0.00021 0.00000 0.00095 0.00093 2.24059 A44 2.03987 -0.00020 0.00000 -0.00106 -0.00108 2.03879 A45 2.00363 -0.00000 0.00000 0.00020 0.00018 2.00381 A46 1.95904 0.00149 0.00000 0.00590 0.00588 1.96492 A47 2.19114 0.00009 0.00000 0.00024 0.00023 2.19136 A48 2.13221 -0.00159 0.00000 -0.00647 -0.00647 2.12574 A49 1.94897 0.00091 0.00000 0.00383 0.00380 1.95278 A50 2.10114 -0.00089 0.00000 -0.00463 -0.00462 2.09651 A51 2.23305 -0.00002 0.00000 0.00075 0.00076 2.23380 A52 2.00107 -0.00051 0.00000 -0.00196 -0.00198 1.99909 A53 2.08952 0.00125 0.00000 0.00494 0.00494 2.09446 A54 2.19255 -0.00073 0.00000 -0.00293 -0.00293 2.18962 A55 2.12657 -0.00138 0.00000 -0.00555 -0.00555 2.12102 A56 2.08385 0.00039 0.00000 0.00146 0.00146 2.08532 A57 2.07276 0.00099 0.00000 0.00409 0.00409 2.07685 A58 2.10976 -0.00065 0.00000 -0.00264 -0.00264 2.10712 A59 2.10300 0.00073 0.00000 0.00384 0.00384 2.10684 A60 2.07041 -0.00008 0.00000 -0.00120 -0.00120 2.06921 A61 2.09361 -0.00068 0.00000 -0.00273 -0.00273 2.09087 A62 2.10078 -0.00030 0.00000 -0.00260 -0.00260 2.09818 A63 2.08880 0.00098 0.00000 0.00533 0.00533 2.09413 A64 2.08706 0.00154 0.00000 0.00637 0.00637 2.09343 A65 2.09619 -0.00055 0.00000 -0.00233 -0.00233 2.09387 A66 2.09993 -0.00099 0.00000 -0.00404 -0.00404 2.09589 A67 2.09535 -0.00108 0.00000 -0.00466 -0.00466 2.09069 A68 2.08790 0.00106 0.00000 0.00553 0.00553 2.09343 A69 2.09994 0.00002 0.00000 -0.00087 -0.00087 2.09907 A70 2.10783 -0.00012 0.00000 -0.00042 -0.00042 2.10741 A71 2.07426 0.00086 0.00000 0.00515 0.00515 2.07941 A72 2.10110 -0.00074 0.00000 -0.00473 -0.00473 2.09637 A73 3.14000 0.00011 0.00000 0.00629 0.00629 3.14628 A74 3.14136 0.00001 0.00000 0.00034 0.00034 3.14170 D1 -0.00398 -0.00012 0.00000 -0.00918 -0.00919 -0.01317 D2 3.09522 -0.00033 0.00000 -0.01808 -0.01813 3.07709 D3 -0.00325 0.00017 0.00000 0.01153 0.01150 0.00825 D4 3.13117 0.00010 0.00000 0.00530 0.00530 3.13647 D5 -2.92712 -0.00045 0.00000 -0.00103 -0.00103 -2.92815 D6 -0.83825 -0.00014 0.00000 -0.00007 -0.00010 -0.83835 D7 1.24596 0.00074 0.00000 0.01037 0.01040 1.25636 D8 0.00315 -0.00009 0.00000 -0.00328 -0.00327 -0.00012 D9 3.13732 -0.00006 0.00000 -0.00199 -0.00199 3.13533 D10 -0.00523 0.00004 0.00000 0.00175 0.00176 -0.00347 D11 3.13253 0.00015 0.00000 0.00579 0.00580 3.13833 D12 -0.00348 -0.00006 0.00000 -0.00199 -0.00199 -0.00547 D13 -3.11721 -0.00005 0.00000 -0.00308 -0.00309 -3.12030 D14 0.00019 0.00009 0.00000 0.00331 0.00330 0.00349 D15 -3.13411 0.00005 0.00000 0.00203 0.00203 -3.13208 D16 0.00579 -0.00000 0.00000 0.00009 0.00008 0.00588 D17 -3.13214 -0.00011 0.00000 -0.00378 -0.00377 -3.13591 D18 3.11616 0.00005 0.00000 0.00156 0.00155 3.11771 D19 -0.02178 -0.00006 0.00000 -0.00231 -0.00231 -0.02408 D20 1.79749 -0.00003 0.00000 -0.00154 -0.00155 1.79594 D21 -0.31827 -0.00001 0.00000 -0.00300 -0.00300 -0.32127 D22 -2.39162 -0.00004 0.00000 -0.00259 -0.00258 -2.39421 D23 -1.30986 -0.00006 0.00000 -0.00300 -0.00301 -1.31287 D24 2.85756 -0.00003 0.00000 -0.00446 -0.00446 2.85310 D25 0.78421 -0.00006 0.00000 -0.00405 -0.00404 0.78017 D26 0.01041 0.00004 0.00000 0.00417 0.00414 0.01454 D27 -3.09044 0.00019 0.00000 0.01255 0.01252 -3.07791 D28 -0.01327 0.00012 0.00000 0.00497 0.00495 -0.00832 D29 3.13833 0.00006 0.00000 0.00060 0.00058 3.13891 D30 1.12870 -0.00006 0.00000 0.00207 0.00206 1.13075 D31 -0.96676 -0.00042 0.00000 -0.00601 -0.00599 -0.97275 D32 -3.04216 0.00019 0.00000 0.00548 0.00547 -3.03668 D33 -3.06315 0.00000 0.00000 0.00406 0.00404 -3.05910 D34 1.12458 -0.00035 0.00000 -0.00402 -0.00400 1.12058 D35 -0.95081 0.00026 0.00000 0.00747 0.00746 -0.94335 D36 -0.98230 0.00018 0.00000 0.00542 0.00541 -0.97689 D37 -3.07776 -0.00017 0.00000 -0.00266 -0.00264 -3.08039 D38 1.13003 0.00044 0.00000 0.00883 0.00883 1.13886 D39 -0.06061 0.00059 0.00000 0.06417 0.06418 0.00356 D40 3.13974 0.00061 0.00000 0.06486 0.06486 -3.07859 D41 1.96639 0.00079 0.00000 0.06739 0.06740 2.03379 D42 -1.11644 0.00080 0.00000 0.06809 0.06809 -1.04836 D43 -2.19372 -0.00067 0.00000 0.04883 0.04883 -2.14490 D44 1.00663 -0.00066 0.00000 0.04952 0.04951 1.05614 D45 0.13199 -0.00028 0.00000 0.00384 0.00382 0.13581 D46 -2.99970 -0.00049 0.00000 -0.00860 -0.00862 -3.00832 D47 -1.90886 0.00010 0.00000 0.00678 0.00681 -1.90205 D48 1.24264 -0.00010 0.00000 -0.00567 -0.00564 1.23700 D49 2.26025 0.00061 0.00000 0.01862 0.01861 2.27886 D50 -0.87144 0.00041 0.00000 0.00617 0.00617 -0.86528 D51 -3.10567 -0.00012 0.00000 -0.00607 -0.00608 -3.11175 D52 -0.04007 0.00033 0.00000 0.01282 0.01280 -0.02727 D53 -0.02124 -0.00005 0.00000 -0.00637 -0.00637 -0.02761 D54 3.04436 0.00040 0.00000 0.01252 0.01251 3.05688 D55 0.05996 -0.00004 0.00000 -0.00255 -0.00257 0.05739 D56 -3.13017 0.00008 0.00000 0.00104 0.00102 -3.12915 D57 -3.02382 -0.00002 0.00000 -0.00192 -0.00194 -3.02576 D58 0.06924 0.00010 0.00000 0.00168 0.00165 0.07089 D59 -3.13339 -0.00031 0.00000 -0.01373 -0.01366 3.13614 D60 -0.05839 0.00025 0.00000 0.00795 0.00797 -0.05042 D61 0.08142 -0.00070 0.00000 -0.03168 -0.03167 0.04975 D62 -3.12677 -0.00013 0.00000 -0.01001 -0.01004 -3.13681 D63 -3.12137 0.00053 0.00000 0.01956 0.01961 -3.10176 D64 0.09330 -0.00004 0.00000 -0.00143 -0.00140 0.09190 D65 0.08756 0.00002 0.00000 -0.00211 -0.00209 0.08547 D66 -2.98096 -0.00054 0.00000 -0.02310 -0.02310 -3.00406 D67 -0.03866 -0.00010 0.00000 -0.00340 -0.00339 -0.04206 D68 3.02642 0.00049 0.00000 0.01855 0.01858 3.04500 D69 3.05255 0.00024 0.00000 0.00754 0.00751 3.06006 D70 -0.03932 0.00008 0.00000 0.00372 0.00370 -0.03562 D71 0.06472 0.00007 0.00000 0.00269 0.00268 0.06740 D72 -3.12323 -0.00008 0.00000 -0.00674 -0.00674 -3.12997 D73 -3.08660 0.00027 0.00000 0.01491 0.01490 -3.07170 D74 0.00863 0.00013 0.00000 0.00548 0.00549 0.01412 D75 0.01005 -0.00019 0.00000 -0.01206 -0.01207 -0.00202 D76 3.14095 -0.00011 0.00000 -0.00735 -0.00737 3.13358 D77 -3.12370 -0.00010 0.00000 -0.00523 -0.00523 -3.12893 D78 0.00719 -0.00003 0.00000 -0.00052 -0.00053 0.00667 D79 -3.07853 0.00000 0.00000 0.00005 0.00005 -3.07849 D80 0.06261 0.00001 0.00000 0.00019 0.00020 0.06281 D81 0.07425 -0.00006 0.00000 -0.00485 -0.00485 0.06940 D82 -3.06779 -0.00006 0.00000 -0.00470 -0.00470 -3.07249 D83 -3.13895 -0.00001 0.00000 -0.00045 -0.00045 -3.13940 D84 0.00897 -0.00003 0.00000 -0.00160 -0.00160 0.00737 D85 0.00309 -0.00001 0.00000 -0.00060 -0.00060 0.00249 D86 -3.13218 -0.00004 0.00000 -0.00174 -0.00175 -3.13392 D87 3.13910 0.00002 0.00000 0.00074 0.00074 3.13985 D88 -0.00195 0.00002 0.00000 0.00089 0.00089 -0.00105 D89 -0.00292 0.00002 0.00000 0.00088 0.00088 -0.00204 D90 3.13921 0.00002 0.00000 0.00103 0.00103 3.14025 D91 -0.00106 -0.00000 0.00000 -0.00003 -0.00003 -0.00110 D92 -3.14047 -0.00001 0.00000 -0.00036 -0.00036 -3.14083 D93 3.13431 0.00003 0.00000 0.00111 0.00111 3.13542 D94 -0.00509 0.00002 0.00000 0.00078 0.00078 -0.00431 D95 -0.00117 0.00001 0.00000 0.00039 0.00039 -0.00077 D96 3.14158 -0.00000 0.00000 -0.00014 -0.00014 3.14144 D97 3.13826 0.00002 0.00000 0.00071 0.00071 3.13897 D98 -0.00218 0.00000 0.00000 0.00018 0.00018 -0.00200 D99 0.00133 -0.00000 0.00000 -0.00011 -0.00011 0.00122 D100 -3.14080 -0.00001 0.00000 -0.00025 -0.00025 -3.14105 D101 -3.14143 0.00001 0.00000 0.00042 0.00042 -3.14100 D102 -0.00037 0.00001 0.00000 0.00028 0.00028 -0.00009 D103 0.00074 -0.00001 0.00000 -0.00054 -0.00053 0.00021 D104 -3.14140 -0.00002 0.00000 -0.00069 -0.00068 3.14110 D105 -3.14031 -0.00001 0.00000 -0.00040 -0.00039 -3.14071 D106 0.00073 -0.00001 0.00000 -0.00055 -0.00055 0.00018 Item Value Threshold Converged? Maximum Force 0.009140 0.000002 NO RMS Force 0.001424 0.000001 NO Maximum Displacement 0.183361 0.000006 NO RMS Displacement 0.036024 0.000004 NO Predicted change in Energy=-8.784627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179486 5.318712 7.734887 2 9 0 -0.389171 7.448791 1.411931 3 9 0 2.996637 10.169473 4.728425 4 8 0 2.671518 5.914871 5.008975 5 1 0 1.721329 5.723435 4.981325 6 7 0 5.237964 6.076954 1.647787 7 7 0 4.967963 8.143930 2.538708 8 7 0 4.755307 7.183188 3.484985 9 7 0 1.845555 7.709065 8.753808 10 7 0 -0.063388 9.169792 15.990102 11 6 0 5.255068 7.429518 1.462087 12 6 0 4.918073 5.961611 2.927406 13 6 0 4.380610 7.538017 4.838777 14 6 0 2.864660 7.319990 5.121392 15 6 0 1.987225 8.115162 4.078330 16 6 0 1.148857 7.422255 3.195945 17 6 0 0.410166 8.137128 2.259873 18 6 0 0.434579 9.538602 2.212151 19 6 0 1.300255 10.196421 3.062553 20 6 0 2.071779 9.507577 3.956992 21 6 0 2.502810 7.829653 6.465802 22 6 0 2.165817 7.105876 7.597939 23 6 0 1.766792 5.483050 9.377391 24 6 0 1.627385 6.827712 9.749239 25 6 0 1.266662 7.310481 11.096658 26 6 0 1.105394 6.424666 12.175954 27 6 0 0.763362 6.896520 13.435829 28 6 0 0.576685 8.274960 13.638576 29 6 0 0.737659 9.170101 12.566514 30 6 0 1.079125 8.687812 11.311206 31 6 0 0.223557 8.765797 14.936918 32 1 0 5.489304 7.896470 0.514937 33 1 0 4.794511 5.045815 3.486047 34 1 0 1.095960 6.341005 3.184274 35 1 0 -0.257968 10.054210 1.548795 36 1 0 2.499043 8.905850 6.596085 37 1 0 1.632213 4.605303 9.993170 38 1 0 1.250138 5.358457 12.043574 39 1 0 0.641790 6.205940 14.262595 40 1 0 0.594151 10.233453 12.723030 41 1 0 1.204032 9.372670 10.481463 42 1 0 4.637935 8.584277 4.985993 43 1 0 4.944169 6.921429 5.542568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149476 0.000000 3 F 5.765104 5.464882 0.000000 4 O 2.833389 4.965829 4.276219 0.000000 5 H 2.820605 4.491284 4.632237 0.969675 0.000000 6 N 6.854342 5.796741 5.591295 4.232080 4.858412 7 N 6.538940 5.518309 3.575445 4.042844 4.729250 8 N 5.307804 5.552814 3.681977 2.876344 3.684417 9 N 2.619828 7.678860 4.856162 4.233807 4.264948 10 N 9.381358 14.683019 11.712749 11.775371 11.672864 11 C 7.298131 5.644495 4.824606 4.642123 5.270964 12 C 5.570014 5.716223 4.964039 3.063026 3.807162 13 C 4.261187 5.873845 2.975251 2.363170 3.222546 14 C 3.362281 4.936001 2.879478 1.422780 1.968708 15 C 4.607331 3.633317 2.379438 2.485083 2.570303 16 C 5.107747 2.355619 3.648286 2.806739 2.530078 17 C 6.407007 1.353423 4.112664 4.196392 3.866699 18 C 7.166085 2.384581 3.646062 5.094855 4.886670 19 C 6.811446 3.623283 2.377724 4.899040 4.885345 20 C 5.641868 4.095389 1.374255 3.791292 3.935963 21 C 2.831949 5.835257 2.955859 2.411886 2.692682 22 C 1.792455 6.701660 4.279018 2.894298 2.992554 23 C 1.701512 8.482974 6.714757 4.481969 4.402868 24 C 2.576725 8.600171 6.184723 4.938987 4.895024 25 C 4.012717 9.826233 7.191735 6.401658 6.334251 26 C 4.701051 10.915436 8.547869 7.353789 7.254915 27 C 6.082403 12.091627 9.566537 8.695778 8.589090 28 C 6.794256 12.292529 9.425293 9.188490 9.097719 29 C 6.344816 11.342723 8.218112 8.452971 8.389410 30 C 5.035046 10.083983 7.014640 7.067038 7.019070 31 C 8.220542 13.602765 10.671158 10.615288 10.517277 32 H 8.350294 5.963345 5.397537 5.662423 6.234448 33 H 4.996545 6.078389 5.570253 2.753483 3.484174 34 H 4.788234 2.563982 4.544683 2.448164 2.000468 35 H 8.162957 2.612309 4.551460 6.139126 5.869880 36 H 3.777108 6.110667 2.309220 3.390372 3.652404 37 H 2.430700 9.263318 7.780693 5.257120 5.135830 38 H 4.407953 10.958497 8.927908 7.198298 7.087354 39 H 6.764810 12.951722 10.590339 9.478079 9.356291 40 H 7.179801 11.690262 8.348039 9.081423 9.030215 41 H 4.992971 9.407232 6.078304 6.637621 6.620878 42 H 4.925881 6.271766 2.296311 3.315578 4.085466 43 H 3.875362 6.766446 3.873693 2.542209 3.483803 6 7 8 9 10 6 N 0.000000 7 N 2.266943 0.000000 8 N 2.198183 1.365170 0.000000 9 N 8.041626 6.968931 6.041828 0.000000 10 N 15.600384 14.398155 13.547854 7.625073 0.000000 11 C 1.365359 1.323604 2.098227 8.054323 15.568485 12 C 1.324031 2.217226 1.352641 6.814758 14.343689 13 C 3.612780 2.449986 1.448811 4.667250 12.114613 14 C 4.386757 3.431183 2.504213 3.792678 11.407195 15 C 4.541931 3.355006 2.980421 4.695218 12.132912 16 C 4.574650 3.941871 3.625903 5.608698 12.969729 17 C 5.284562 4.566323 4.614233 6.664441 13.777149 18 C 5.947606 4.754295 5.082988 6.937674 13.791878 19 C 5.871723 4.235472 4.603847 6.234956 13.039747 20 C 5.208295 3.501278 3.581466 5.127891 12.225742 21 C 5.810877 4.647345 3.791691 2.383589 9.954578 22 C 6.775033 5.875832 4.860846 1.342549 8.925105 23 C 8.494029 8.005958 6.822180 2.313050 7.789067 24 C 8.901317 8.055039 7.010787 1.347318 6.876948 25 C 10.323468 9.361238 8.374032 2.446004 5.401098 26 C 11.315535 10.523869 9.456752 3.729424 4.842467 27 C 12.635335 11.746572 10.725535 4.873673 3.517895 28 C 13.051351 11.937653 11.033959 5.078507 2.596168 29 C 12.208149 10.931852 10.127363 4.230696 3.516053 30 C 10.839473 9.611222 8.776556 2.843527 4.840424 31 C 14.455973 13.289534 12.417253 6.479075 1.163935 32 H 2.158045 2.104444 3.141450 9.010606 16.490436 33 H 2.153857 3.244358 2.137733 6.598374 14.034163 34 H 4.425688 4.319688 3.767031 5.783873 13.165688 35 H 6.784809 5.651501 6.092990 7.863633 14.469672 36 H 6.323764 4.810239 4.211559 2.552471 9.740804 37 H 9.209376 8.900456 7.665225 3.348861 7.724818 38 H 11.157570 10.579393 9.426839 4.086862 5.641516 39 H 13.426646 12.645991 11.577258 5.835680 3.502281 40 H 12.708363 11.279040 10.581153 4.867574 3.498212 41 H 10.255154 8.874927 8.145924 2.482725 5.656202 42 H 4.217858 2.508391 2.056660 4.770724 11.980638 43 H 3.996095 3.243185 2.082747 4.531428 11.801768 11 12 13 14 15 11 C 0.000000 12 C 2.101303 0.000000 13 C 3.489768 2.535205 0.000000 14 C 4.372248 3.297768 1.557405 0.000000 15 C 4.241890 3.814745 2.576755 1.578027 0.000000 16 C 4.457273 4.051244 3.627193 2.581043 1.400566 17 C 4.960871 5.049722 4.772223 3.857531 2.407153 18 C 5.314879 5.779980 5.145159 4.392176 2.814163 19 C 5.085056 5.571399 4.439671 3.867821 2.415651 20 C 4.547110 4.662115 3.160287 2.601927 1.400247 21 C 5.724700 4.673684 2.501678 1.482610 2.459139 22 C 6.877274 5.540590 3.564411 2.582153 3.665815 23 C 8.866162 7.194574 5.626184 4.763737 5.920865 24 C 9.066374 7.623396 5.674277 4.815616 5.826339 25 C 10.428160 9.049251 6.993534 6.185265 7.100961 26 C 11.533276 10.014319 8.111766 7.325536 8.319069 27 C 12.799609 11.338547 9.349080 8.586306 9.515551 28 C 13.071684 11.786789 9.615061 8.870695 9.665064 29 C 12.113831 10.985567 8.697857 7.960961 8.644280 30 C 10.771580 9.615498 7.356233 6.585809 7.312117 31 C 14.445512 13.195845 10.989130 10.266954 11.020108 32 H 1.081668 3.144835 4.478090 5.332964 5.001016 33 H 3.160786 1.079829 2.865705 3.401550 4.201493 34 H 4.631303 3.849477 3.867706 2.799846 2.177458 35 H 6.106562 6.741019 6.218651 5.476333 3.898635 36 H 6.011087 5.289561 2.915372 2.196213 2.688165 37 H 9.689202 7.909581 6.536227 5.711626 6.886978 38 H 11.502026 9.844900 8.152265 7.373662 8.460959 39 H 13.661349 12.117458 10.225534 9.473323 10.448663 40 H 12.505800 11.528191 9.152273 8.451532 9.008809 41 H 10.076501 9.082577 6.730267 5.975077 6.572277 42 H 3.759286 3.345839 1.087451 2.182031 2.840807 43 H 4.123729 2.785858 1.092292 2.158842 3.508918 16 17 18 19 20 16 C 0.000000 17 C 1.390302 0.000000 18 C 2.440690 1.402499 0.000000 19 C 2.781494 2.382696 1.380327 0.000000 20 C 2.404069 2.742135 2.392876 1.367398 0.000000 21 C 3.562461 4.707817 5.029078 4.316229 3.048827 22 C 4.529001 5.713208 6.158088 5.556113 4.362741 23 C 6.507890 7.716452 8.340440 7.893713 6.757999 24 C 6.597586 7.699793 8.098111 7.494464 6.397600 25 C 7.902382 8.916598 9.197356 8.536781 7.513340 26 C 9.035355 10.086850 10.460590 9.864998 8.831170 27 C 10.260615 11.250149 11.535148 10.898736 9.918564 28 C 10.492999 11.380757 11.496963 10.773478 9.873587 29 C 9.541049 10.363452 10.365350 9.575757 8.718809 30 C 8.213645 9.092711 9.161445 8.388389 7.466045 31 C 11.853764 12.693996 12.749958 12.008601 11.159074 32 H 5.123686 5.375905 5.579192 5.415557 5.111056 33 H 4.361469 5.502926 6.388814 6.238423 5.248084 34 H 1.082606 2.133281 3.406915 3.862743 3.402425 35 H 3.408732 2.151102 1.088814 2.177095 3.394988 36 H 3.947785 4.874123 4.886845 3.948229 2.740336 37 H 7.373677 8.589009 9.290641 8.910906 7.788514 38 H 9.085706 10.205262 10.714271 10.201330 9.125957 39 H 11.144832 12.159296 12.504509 11.907915 10.915636 40 H 9.948662 10.672680 10.535030 9.686319 8.919288 41 H 7.542276 8.351726 8.306690 7.465122 6.583305 42 H 4.090016 5.050317 5.125732 4.175972 2.914873 43 H 4.490196 5.728106 6.186895 5.491281 4.177660 21 22 23 24 25 21 C 0.000000 22 C 1.385334 0.000000 23 C 3.811249 2.441154 0.000000 24 C 3.542769 2.235034 1.402077 0.000000 25 C 4.821041 3.618201 2.558420 1.476051 0.000000 26 C 6.044220 4.748343 3.025895 2.514729 1.405544 27 C 7.244149 6.007634 4.413127 3.787112 2.428249 28 C 7.440225 6.354636 5.231521 4.280822 2.804930 29 C 6.490859 5.566633 4.982366 3.770337 2.428685 30 C 5.122622 4.179925 3.805657 2.490041 1.406500 31 C 8.822197 7.770992 6.638249 5.713048 4.237170 32 H 6.658559 7.863811 9.910842 10.066231 11.408195 33 H 4.677668 5.297314 6.638236 7.241092 8.688833 34 H 3.868297 4.605438 6.288147 6.604397 7.973384 35 H 6.061973 7.152591 9.288814 9.011778 10.050585 36 H 1.084062 2.086782 4.470729 3.875672 4.931443 37 H 4.857643 3.503531 1.080618 2.235760 2.944367 38 H 6.227964 4.863703 2.718637 2.750453 2.169635 39 H 8.178619 6.895664 5.064920 4.661370 3.410810 40 H 6.969515 6.206322 5.927455 4.637896 3.411909 41 H 4.493691 3.791846 4.082256 2.681826 2.152908 42 H 2.705190 3.888355 6.094707 5.902326 7.094242 43 H 2.763596 3.460897 5.183679 5.357791 6.672581 26 27 28 29 30 26 C 0.000000 27 C 1.388135 0.000000 28 C 2.417102 1.405720 0.000000 29 C 2.797352 2.434243 1.405883 0.000000 30 C 2.422872 2.796865 2.416515 1.387444 0.000000 31 C 3.725782 2.457408 1.432240 2.458979 3.726106 32 H 12.544488 13.794342 14.018095 13.016942 11.689111 33 H 9.540717 10.893733 11.458240 10.766739 9.396879 34 H 8.992074 10.271981 10.644353 9.806049 8.459007 35 H 11.312332 12.341625 12.248477 11.097885 9.947841 36 H 6.263663 7.337036 7.327357 6.230436 4.929105 37 H 2.890011 4.225693 5.279157 5.315986 4.325506 38 H 1.084101 2.130954 3.391689 3.881331 3.413240 39 H 2.148683 1.084077 2.162054 3.416450 3.880934 40 H 3.881690 3.416406 2.161996 1.084347 2.148826 41 H 3.401729 3.879921 3.400867 2.146154 1.083100 42 H 8.296885 9.447781 9.563296 8.545153 7.258386 43 H 7.680154 8.932152 9.297973 8.490411 7.164904 31 32 33 34 35 31 C 0.000000 32 H 15.377820 0.000000 33 H 12.878444 4.175700 0.000000 34 H 12.031847 5.370876 3.930377 0.000000 35 H 13.458593 6.225419 7.373230 4.277360 0.000000 36 H 8.646788 6.851341 5.462726 4.493053 5.864723 37 H 6.613219 10.749225 7.248229 7.047077 10.225989 38 H 4.586423 12.542787 9.267771 8.914952 11.595899 39 H 2.680018 14.674957 11.607108 11.088449 13.313882 40 H 2.681912 13.358950 11.396335 10.314593 11.208112 41 H 4.602250 10.948715 8.974912 7.902634 9.077142 42 H 10.887635 4.603070 3.846436 4.563338 6.159943 43 H 10.674253 5.150238 2.787401 4.550512 7.268203 36 37 38 39 40 36 H 0.000000 37 H 5.548539 0.000000 38 H 6.619584 2.217516 0.000000 39 H 8.337522 4.665936 2.452013 0.000000 40 H 6.552145 6.340803 4.965638 4.312005 0.000000 41 H 4.122031 4.811398 4.307693 4.963996 2.477403 42 H 2.696417 7.066712 8.467144 10.376946 8.884465 43 H 3.320613 6.011767 7.638836 9.749936 9.025032 41 42 43 41 H 0.000000 42 H 6.527897 0.000000 43 H 6.662574 1.780062 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3093448 0.0577258 0.0546268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.3907523751 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= -0.039785 0.015619 -0.009001 Rot= 0.999999 -0.000190 -0.000070 0.001390 Ang= -0.16 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. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1795 245. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2612 1776. Error on total polarization charges = 0.01057 SCF Done: E(RB3LYP) = -1754.75210607 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000186066 0.001753844 0.002555102 2 9 -0.001472404 -0.001051424 -0.001215606 3 9 0.001731247 0.001777104 0.003018268 4 8 -0.000088592 0.002170462 0.000811698 5 1 0.000494007 -0.000050956 0.000233934 6 7 0.000575699 -0.001036218 -0.001251588 7 7 0.000143702 0.001568472 0.001058182 8 7 0.000527867 0.000027089 -0.002913691 9 7 -0.000610483 -0.001174628 0.002661403 10 7 -0.000018459 -0.000146648 0.000104434 11 6 -0.000812072 -0.001593110 0.002134009 12 6 -0.000112920 0.000876694 0.000478087 13 6 0.000804056 0.000342029 0.001473409 14 6 -0.001155687 -0.002158841 -0.002574712 15 6 0.002557131 0.000369361 0.002527901 16 6 -0.000427938 -0.000307183 -0.000473526 17 6 0.001276002 0.002970565 0.000867991 18 6 -0.000607155 -0.005722945 -0.000136980 19 6 0.001737976 0.008137586 0.000918962 20 6 -0.004948948 -0.006526357 -0.003480087 21 6 -0.000190886 0.000070605 0.000652316 22 6 0.000403024 -0.001244683 -0.002950568 23 6 0.000212523 -0.002616326 -0.003361647 24 6 0.000253193 0.004190476 0.000185989 25 6 -0.000080665 -0.000118888 0.000278899 26 6 0.000147014 -0.000260183 -0.000577612 27 6 -0.000173823 0.000481611 0.000575557 28 6 0.000132981 -0.000750720 -0.000288967 29 6 -0.000152057 0.000350126 0.000408790 30 6 0.000214440 -0.000621709 -0.000506610 31 6 -0.000029273 0.000454818 0.000037727 32 1 -0.000100904 -0.000042848 0.000202752 33 1 0.000048600 -0.000020009 -0.000209971 34 1 -0.000409253 0.000138432 -0.000170954 35 1 -0.000113410 -0.000033797 -0.000264965 36 1 0.000297248 0.000467556 -0.000386463 37 1 0.000023056 -0.000015481 0.000099849 38 1 -0.000043666 0.000110014 0.000069749 39 1 0.000006150 0.000049542 -0.000046918 40 1 0.000018953 -0.000114134 -0.000014799 41 1 -0.000014579 0.000091742 -0.000003635 42 1 0.000060051 -0.000596542 -0.000185436 43 1 0.000084320 -0.000194498 -0.000340275 ------------------------------------------------------------------- Cartesian Forces: Max 0.008137586 RMS 0.001628839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004717066 RMS 0.000811849 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.43D-04 DEPred=-8.78D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.4764D-01 Trust test= 1.07D+00 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00358 0.00999 0.01077 0.01079 Eigenvalues --- 0.01314 0.01370 0.01437 0.01496 0.01605 Eigenvalues --- 0.01649 0.01656 0.01732 0.01759 0.01862 Eigenvalues --- 0.01953 0.02000 0.02021 0.02021 0.02085 Eigenvalues --- 0.02093 0.02119 0.02129 0.02129 0.02137 Eigenvalues --- 0.02146 0.02162 0.02166 0.02177 0.02202 Eigenvalues --- 0.02244 0.02251 0.02364 0.02396 0.02420 Eigenvalues --- 0.02457 0.02502 0.04238 0.05470 0.05610 Eigenvalues --- 0.06733 0.07489 0.09419 0.12303 0.12894 Eigenvalues --- 0.15983 0.15984 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16076 Eigenvalues --- 0.16489 0.17183 0.18268 0.22002 0.22008 Eigenvalues --- 0.22123 0.22969 0.23477 0.23526 0.23663 Eigenvalues --- 0.23834 0.24073 0.24546 0.24960 0.24975 Eigenvalues --- 0.24980 0.24987 0.24989 0.24999 0.24999 Eigenvalues --- 0.25000 0.25421 0.26202 0.26839 0.28345 Eigenvalues --- 0.33033 0.34262 0.34356 0.34995 0.34997 Eigenvalues --- 0.35015 0.35344 0.35384 0.35400 0.35519 Eigenvalues --- 0.35557 0.35623 0.35810 0.35876 0.35936 Eigenvalues --- 0.38618 0.40548 0.41132 0.41564 0.41889 Eigenvalues --- 0.42211 0.42838 0.43773 0.44778 0.44832 Eigenvalues --- 0.45741 0.45980 0.46076 0.46326 0.47187 Eigenvalues --- 0.47688 0.48199 0.50164 0.50554 0.51093 Eigenvalues --- 0.52441 0.52946 0.52984 0.54572 0.55263 Eigenvalues --- 0.58311 0.61788 1.25604 RFO step: Lambda=-2.36769406D-03 EMin= 2.29999329D-03 Quartic linear search produced a step of 0.11475. Iteration 1 RMS(Cart)= 0.10395631 RMS(Int)= 0.00605105 Iteration 2 RMS(Cart)= 0.01090447 RMS(Int)= 0.00010734 Iteration 3 RMS(Cart)= 0.00010529 RMS(Int)= 0.00009342 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38725 -0.00129 -0.00085 -0.01584 -0.01670 3.37055 R2 3.21539 -0.00234 -0.00196 -0.03149 -0.03346 3.18193 R3 2.55760 0.00217 0.00101 0.01676 0.01777 2.57537 R4 2.59697 0.00372 0.00121 0.02303 0.02424 2.62121 R5 1.83242 -0.00048 -0.00053 -0.00739 -0.00792 1.82450 R6 2.68866 -0.00223 -0.00034 -0.01032 -0.01065 2.67801 R7 2.58016 -0.00016 0.00005 0.00027 0.00032 2.58047 R8 2.50206 -0.00043 0.00085 0.00939 0.01025 2.51230 R9 2.57980 -0.00136 0.00022 -0.00054 -0.00032 2.57948 R10 2.50125 0.00025 0.00010 0.00164 0.00174 2.50299 R11 2.55612 -0.00016 -0.00073 -0.00905 -0.00978 2.54634 R12 2.73786 0.00059 0.00050 0.00776 0.00826 2.74611 R13 2.53705 0.00191 0.00028 0.00738 0.00767 2.54472 R14 2.54606 -0.00157 -0.00066 -0.01127 -0.01192 2.53414 R15 2.19952 0.00005 0.00012 0.00144 0.00155 2.20107 R16 2.04406 -0.00022 0.00002 -0.00052 -0.00051 2.04355 R17 2.04058 -0.00010 -0.00014 -0.00199 -0.00213 2.03845 R18 2.94307 0.00102 -0.00001 0.00437 0.00437 2.94744 R19 2.05498 -0.00058 -0.00018 -0.00409 -0.00427 2.05071 R20 2.06413 -0.00007 -0.00041 -0.00514 -0.00556 2.05858 R21 2.98204 -0.00080 0.00015 -0.00192 -0.00177 2.98026 R22 2.80173 -0.00018 -0.00002 -0.00091 -0.00093 2.80079 R23 2.64669 0.00054 -0.00024 -0.00168 -0.00203 2.64466 R24 2.64608 -0.00082 0.00026 0.00098 0.00135 2.64743 R25 2.62729 -0.00019 -0.00017 -0.00278 -0.00316 2.62413 R26 2.04583 -0.00012 -0.00010 -0.00162 -0.00172 2.04411 R27 2.65034 -0.00168 0.00012 -0.00305 -0.00302 2.64732 R28 2.60844 0.00332 0.00133 0.02387 0.02530 2.63374 R29 2.05756 0.00022 0.00009 0.00180 0.00188 2.05945 R30 2.58401 0.00179 0.00050 0.01034 0.01105 2.59505 R31 2.61790 -0.00087 -0.00061 -0.00950 -0.01011 2.60779 R32 2.04858 0.00042 0.00002 0.00161 0.00162 2.05020 R33 2.64954 0.00235 0.00106 0.01863 0.01969 2.66923 R34 2.04207 0.00007 -0.00009 -0.00086 -0.00095 2.04112 R35 2.78933 -0.00012 -0.00006 -0.00109 -0.00115 2.78818 R36 2.65609 -0.00004 0.00012 0.00129 0.00141 2.65750 R37 2.65790 -0.00040 0.00022 0.00151 0.00172 2.65962 R38 2.62319 0.00050 -0.00013 -0.00032 -0.00045 2.62274 R39 2.04865 -0.00012 -0.00029 -0.00390 -0.00419 2.04446 R40 2.65643 -0.00039 0.00015 0.00076 0.00091 2.65733 R41 2.04861 -0.00007 -0.00020 -0.00255 -0.00275 2.04586 R42 2.65673 -0.00002 0.00014 0.00166 0.00180 2.65854 R43 2.70654 0.00025 -0.00021 -0.00179 -0.00200 2.70455 R44 2.62189 0.00037 -0.00025 -0.00211 -0.00236 2.61953 R45 2.04912 -0.00012 -0.00016 -0.00231 -0.00247 2.04665 R46 2.04676 0.00006 -0.00017 -0.00186 -0.00204 2.04473 A1 1.54640 0.00076 -0.00017 0.00117 0.00097 1.54737 A2 1.90736 0.00024 0.00175 0.02237 0.02412 1.93148 A3 1.79340 -0.00160 0.00069 0.00054 0.00123 1.79463 A4 1.79031 -0.00173 0.00093 0.00234 0.00327 1.79358 A5 1.90825 0.00106 -0.00019 0.00239 0.00219 1.91044 A6 2.11254 -0.00019 0.00076 0.00828 0.00903 2.12157 A7 2.26202 -0.00086 -0.00056 -0.01050 -0.01107 2.25095 A8 1.96148 0.00026 -0.00072 -0.00676 -0.00745 1.95403 A9 2.00572 0.00189 -0.00116 -0.00385 -0.00502 2.00070 A10 2.15251 -0.00089 0.00060 0.00257 0.00317 2.15568 A11 2.12493 -0.00101 0.00056 0.00125 0.00181 2.12675 A12 1.92707 0.00037 -0.00026 -0.00138 -0.00165 1.92542 A13 2.21619 -0.00038 0.00052 0.00387 0.00439 2.22059 A14 2.13992 0.00001 -0.00026 -0.00249 -0.00276 2.13716 A15 1.96819 0.00003 -0.00096 -0.01160 -0.01256 1.95563 A16 1.87647 -0.00004 0.00049 0.00667 0.00720 1.88367 A17 1.90751 -0.00033 -0.00006 -0.00642 -0.00649 1.90101 A18 1.91820 0.00022 0.00034 0.00822 0.00857 1.92677 A19 1.88206 0.00008 0.00044 0.00482 0.00517 1.88723 A20 1.91112 0.00004 -0.00025 -0.00173 -0.00199 1.90913 A21 1.82974 -0.00086 0.00001 -0.00306 -0.00310 1.82663 A22 1.94974 0.00051 0.00091 0.01771 0.01860 1.96834 A23 1.95844 0.00046 0.00102 0.01126 0.01225 1.97069 A24 1.92916 0.00147 -0.00032 0.00884 0.00826 1.93742 A25 1.93263 -0.00008 -0.00155 -0.02157 -0.02312 1.90951 A26 1.86549 -0.00139 -0.00010 -0.01288 -0.01307 1.85242 A27 2.09437 0.00102 -0.00031 0.00184 0.00139 2.09576 A28 2.12326 -0.00017 0.00080 0.00931 0.00996 2.13322 A29 2.06408 -0.00083 -0.00049 -0.00954 -0.01018 2.05390 A30 2.08041 -0.00036 -0.00072 -0.01160 -0.01270 2.06772 A31 2.12958 0.00060 0.00006 0.00512 0.00526 2.13484 A32 2.07182 -0.00024 0.00077 0.00744 0.00830 2.08012 A33 2.06475 -0.00029 -0.00054 -0.00769 -0.00817 2.05658 A34 2.09114 -0.00040 0.00023 0.00095 0.00124 2.09238 A35 2.12642 0.00069 0.00043 0.00749 0.00757 2.13399 A36 2.05576 0.00195 0.00187 0.03263 0.03451 2.09026 A37 2.07472 -0.00113 -0.00097 -0.01840 -0.01947 2.05525 A38 2.15146 -0.00082 -0.00075 -0.01350 -0.01434 2.13711 A39 2.11387 -0.00472 -0.00401 -0.06877 -0.07224 2.04163 A40 2.06115 -0.00186 -0.00124 -0.02340 -0.02511 2.03604 A41 2.09934 -0.00141 -0.00169 -0.02648 -0.02863 2.07071 A42 2.12182 0.00331 0.00295 0.05163 0.05462 2.17644 A43 2.24059 -0.00036 0.00011 -0.00069 -0.00061 2.23998 A44 2.03879 -0.00034 -0.00012 -0.00431 -0.00446 2.03432 A45 2.00381 0.00070 0.00002 0.00498 0.00497 2.00878 A46 1.96492 -0.00051 0.00067 0.00587 0.00652 1.97144 A47 2.19136 -0.00020 0.00003 -0.00080 -0.00081 2.19056 A48 2.12574 0.00070 -0.00074 -0.00562 -0.00639 2.11934 A49 1.95278 0.00011 0.00044 0.00545 0.00587 1.95864 A50 2.09651 0.00001 -0.00053 -0.00583 -0.00637 2.09014 A51 2.23380 -0.00012 0.00009 0.00051 0.00059 2.23439 A52 1.99909 -0.00062 -0.00023 -0.00561 -0.00583 1.99326 A53 2.09446 0.00076 0.00057 0.01031 0.01087 2.10534 A54 2.18962 -0.00015 -0.00034 -0.00471 -0.00505 2.18456 A55 2.12102 0.00016 -0.00064 -0.00683 -0.00746 2.11356 A56 2.08532 -0.00023 0.00017 0.00092 0.00108 2.08640 A57 2.07685 0.00007 0.00047 0.00591 0.00638 2.08323 A58 2.10712 -0.00006 -0.00030 -0.00385 -0.00416 2.10296 A59 2.10684 0.00009 0.00044 0.00579 0.00623 2.11308 A60 2.06921 -0.00003 -0.00014 -0.00193 -0.00207 2.06714 A61 2.09087 -0.00004 -0.00031 -0.00389 -0.00421 2.08667 A62 2.09818 0.00003 -0.00030 -0.00337 -0.00367 2.09451 A63 2.09413 0.00001 0.00061 0.00726 0.00787 2.10200 A64 2.09343 0.00007 0.00073 0.00903 0.00976 2.10319 A65 2.09387 0.00009 -0.00027 -0.00274 -0.00300 2.09086 A66 2.09589 -0.00016 -0.00046 -0.00629 -0.00675 2.08913 A67 2.09069 -0.00003 -0.00053 -0.00655 -0.00708 2.08360 A68 2.09343 0.00002 0.00063 0.00760 0.00823 2.10166 A69 2.09907 0.00002 -0.00010 -0.00105 -0.00115 2.09792 A70 2.10741 -0.00001 -0.00005 -0.00064 -0.00069 2.10672 A71 2.07941 0.00008 0.00059 0.00755 0.00814 2.08755 A72 2.09637 -0.00007 -0.00054 -0.00691 -0.00745 2.08892 A73 3.14628 -0.00038 0.00072 -0.01684 -0.01612 3.13017 A74 3.14170 -0.00002 0.00004 -0.00078 -0.00074 3.14095 D1 -0.01317 0.00026 -0.00105 0.00782 0.00680 -0.00637 D2 3.07709 0.00023 -0.00208 -0.00450 -0.00661 3.07048 D3 0.00825 -0.00028 0.00132 -0.00687 -0.00556 0.00270 D4 3.13647 -0.00003 0.00061 0.00263 0.00320 3.13967 D5 -2.92815 -0.00076 -0.00012 -0.01966 -0.01978 -2.94793 D6 -0.83835 0.00074 -0.00001 -0.00149 -0.00162 -0.83997 D7 1.25636 -0.00038 0.00119 0.00222 0.00353 1.25989 D8 -0.00012 0.00015 -0.00038 0.00316 0.00279 0.00267 D9 3.13533 0.00003 -0.00023 -0.00154 -0.00176 3.13357 D10 -0.00347 -0.00006 0.00020 -0.00002 0.00017 -0.00330 D11 3.13833 -0.00004 0.00067 0.00551 0.00618 -3.13867 D12 -0.00547 0.00013 -0.00023 0.00447 0.00426 -0.00121 D13 -3.12030 0.00008 -0.00035 -0.00131 -0.00171 -3.12201 D14 0.00349 -0.00018 0.00038 -0.00480 -0.00443 -0.00094 D15 -3.13208 -0.00006 0.00023 -0.00019 0.00004 -3.13204 D16 0.00588 -0.00004 0.00001 -0.00290 -0.00289 0.00299 D17 -3.13591 -0.00006 -0.00043 -0.00815 -0.00857 3.13871 D18 3.11771 0.00004 0.00018 0.00394 0.00409 3.12179 D19 -0.02408 0.00002 -0.00026 -0.00131 -0.00159 -0.02567 D20 1.79594 0.00018 -0.00018 0.00589 0.00567 1.80162 D21 -0.32127 -0.00008 -0.00034 -0.00171 -0.00205 -0.32332 D22 -2.39421 0.00008 -0.00030 0.00008 -0.00018 -2.39439 D23 -1.31287 0.00009 -0.00035 -0.00151 -0.00189 -1.31476 D24 2.85310 -0.00018 -0.00051 -0.00911 -0.00962 2.84348 D25 0.78017 -0.00002 -0.00046 -0.00732 -0.00775 0.77242 D26 0.01454 -0.00015 0.00047 -0.00666 -0.00618 0.00836 D27 -3.07791 -0.00010 0.00144 0.00500 0.00644 -3.07147 D28 -0.00832 -0.00008 0.00057 0.00140 0.00196 -0.00636 D29 3.13891 0.00002 0.00007 0.00362 0.00369 -3.14059 D30 1.13075 0.00011 0.00024 -0.00403 -0.00384 1.12692 D31 -0.97275 -0.00075 -0.00069 -0.02798 -0.02867 -1.00143 D32 -3.03668 0.00010 0.00063 -0.00402 -0.00333 -3.04001 D33 -3.05910 0.00023 0.00046 0.00248 0.00288 -3.05622 D34 1.12058 -0.00064 -0.00046 -0.02147 -0.02196 1.09862 D35 -0.94335 0.00022 0.00086 0.00249 0.00339 -0.93996 D36 -0.97689 0.00045 0.00062 0.00797 0.00856 -0.96833 D37 -3.08039 -0.00042 -0.00030 -0.01598 -0.01628 -3.09667 D38 1.13886 0.00044 0.00101 0.00798 0.00907 1.14793 D39 0.00356 -0.00069 0.00736 -0.16019 -0.15286 -0.14929 D40 -3.07859 -0.00112 0.00744 -0.19215 -0.18486 3.01974 D41 2.03379 -0.00053 0.00773 -0.14753 -0.13966 1.89414 D42 -1.04836 -0.00096 0.00781 -0.17950 -0.17166 -1.22001 D43 -2.14490 -0.00064 0.00560 -0.17652 -0.17085 -2.31575 D44 1.05614 -0.00107 0.00568 -0.20849 -0.20285 0.85328 D45 0.13581 -0.00042 0.00044 -0.01340 -0.01301 0.12280 D46 -3.00832 -0.00038 -0.00099 -0.02524 -0.02625 -3.03458 D47 -1.90205 0.00042 0.00078 -0.00268 -0.00175 -1.90380 D48 1.23700 0.00046 -0.00065 -0.01452 -0.01499 1.22201 D49 2.27886 -0.00045 0.00214 0.00694 0.00893 2.28779 D50 -0.86528 -0.00041 0.00071 -0.00490 -0.00431 -0.86959 D51 -3.11175 0.00001 -0.00070 -0.01353 -0.01429 -3.12604 D52 -0.02727 -0.00004 0.00147 0.00649 0.00790 -0.01937 D53 -0.02761 0.00044 -0.00073 0.01798 0.01694 -0.01066 D54 3.05688 0.00038 0.00144 0.03800 0.03913 3.09601 D55 0.05739 -0.00072 -0.00029 -0.03268 -0.03309 0.02430 D56 -3.12915 0.00015 0.00012 0.01127 0.01122 -3.11793 D57 -3.02576 -0.00120 -0.00022 -0.06447 -0.06472 -3.09048 D58 0.07089 -0.00033 0.00019 -0.02052 -0.02041 0.05048 D59 3.13614 0.00003 -0.00157 -0.01788 -0.01953 3.11660 D60 -0.05042 -0.00008 0.00091 0.00155 0.00225 -0.04818 D61 0.04975 0.00006 -0.00363 -0.03719 -0.04094 0.00881 D62 -3.13681 -0.00006 -0.00115 -0.01775 -0.01916 3.12722 D63 -3.10176 -0.00029 0.00225 0.00520 0.00731 -3.09445 D64 0.09190 -0.00014 -0.00016 -0.00945 -0.00966 0.08224 D65 0.08547 -0.00018 -0.00024 -0.01431 -0.01468 0.07079 D66 -3.00406 -0.00003 -0.00265 -0.02897 -0.03165 -3.03570 D67 -0.04206 0.00025 -0.00039 0.01108 0.01069 -0.03136 D68 3.04500 0.00008 0.00213 0.02636 0.02842 3.07342 D69 3.06006 0.00086 0.00086 0.05133 0.05204 3.11210 D70 -0.03562 -0.00001 0.00042 0.00630 0.00677 -0.02885 D71 0.06740 0.00005 0.00031 0.00585 0.00612 0.07352 D72 -3.12997 -0.00001 -0.00077 -0.00721 -0.00798 -3.13795 D73 -3.07170 0.00002 0.00171 0.01751 0.01922 -3.05248 D74 0.01412 -0.00005 0.00063 0.00445 0.00511 0.01923 D75 -0.00202 0.00028 -0.00139 0.00484 0.00345 0.00143 D76 3.13358 0.00018 -0.00085 0.00253 0.00169 3.13527 D77 -3.12893 -0.00000 -0.00060 -0.00552 -0.00614 -3.13507 D78 0.00667 -0.00010 -0.00006 -0.00784 -0.00790 -0.00124 D79 -3.07849 -0.00008 0.00001 -0.00586 -0.00585 -3.08434 D80 0.06281 -0.00007 0.00002 -0.00532 -0.00529 0.05751 D81 0.06940 0.00003 -0.00056 -0.00337 -0.00393 0.06547 D82 -3.07249 0.00004 -0.00054 -0.00283 -0.00337 -3.07586 D83 -3.13940 0.00000 -0.00005 -0.00050 -0.00055 -3.13996 D84 0.00737 -0.00000 -0.00018 -0.00207 -0.00226 0.00511 D85 0.00249 -0.00001 -0.00007 -0.00104 -0.00111 0.00138 D86 -3.13392 -0.00001 -0.00020 -0.00261 -0.00282 -3.13674 D87 3.13985 -0.00001 0.00009 0.00056 0.00064 3.14049 D88 -0.00105 0.00000 0.00010 0.00107 0.00118 0.00012 D89 -0.00204 -0.00000 0.00010 0.00109 0.00119 -0.00085 D90 3.14025 0.00001 0.00012 0.00160 0.00172 -3.14122 D91 -0.00110 0.00001 -0.00000 0.00026 0.00026 -0.00084 D92 -3.14083 0.00000 -0.00004 -0.00034 -0.00038 -3.14121 D93 3.13542 0.00001 0.00013 0.00182 0.00194 3.13737 D94 -0.00431 0.00001 0.00009 0.00122 0.00131 -0.00301 D95 -0.00077 0.00000 0.00005 0.00049 0.00054 -0.00024 D96 3.14144 -0.00000 -0.00002 -0.00017 -0.00019 3.14126 D97 3.13897 0.00000 0.00008 0.00108 0.00116 3.14013 D98 -0.00200 0.00000 0.00002 0.00042 0.00044 -0.00156 D99 0.00122 -0.00001 -0.00001 -0.00045 -0.00046 0.00076 D100 -3.14105 -0.00000 -0.00003 -0.00036 -0.00038 -3.14143 D101 -3.14100 -0.00001 0.00005 0.00022 0.00027 -3.14073 D102 -0.00009 -0.00000 0.00003 0.00031 0.00035 0.00026 D103 0.00021 0.00001 -0.00006 -0.00035 -0.00041 -0.00021 D104 3.14110 -0.00000 -0.00008 -0.00087 -0.00094 3.14016 D105 -3.14071 0.00000 -0.00005 -0.00045 -0.00049 -3.14120 D106 0.00018 -0.00001 -0.00006 -0.00096 -0.00102 -0.00084 Item Value Threshold Converged? Maximum Force 0.004717 0.000002 NO RMS Force 0.000812 0.000001 NO Maximum Displacement 0.705852 0.000006 NO RMS Displacement 0.109252 0.000004 NO Predicted change in Energy=-1.460128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.158771 5.331112 7.733978 2 9 0 -0.129966 7.512412 1.166997 3 9 0 2.623117 10.152920 5.073820 4 8 0 2.657582 5.893559 4.996449 5 1 0 1.718553 5.670724 4.969354 6 7 0 5.242191 6.014785 1.684776 7 7 0 4.967424 8.094837 2.535994 8 7 0 4.742414 7.151962 3.497026 9 7 0 1.839935 7.731690 8.735830 10 7 0 -0.004882 9.149971 15.999486 11 6 0 5.261845 7.363440 1.471693 12 6 0 4.909055 5.923692 2.968586 13 6 0 4.357643 7.520738 4.848946 14 6 0 2.836034 7.295082 5.106814 15 6 0 1.961425 8.105131 4.074299 16 6 0 1.264334 7.431464 3.064937 17 6 0 0.519539 8.179164 2.162430 18 6 0 0.399164 9.571167 2.264223 19 6 0 1.109071 10.256885 3.248228 20 6 0 1.874321 9.503069 4.103770 21 6 0 2.480818 7.818208 6.447273 22 6 0 2.144762 7.108176 7.581855 23 6 0 1.760645 5.506807 9.360578 24 6 0 1.627881 6.862383 9.734651 25 6 0 1.278846 7.340743 11.086050 26 6 0 1.121348 6.442320 12.156415 27 6 0 0.790965 6.905941 13.422178 28 6 0 0.614360 8.285215 13.631485 29 6 0 0.770332 9.194421 12.569314 30 6 0 1.099807 8.718689 11.309687 31 6 0 0.273211 8.768885 14.934547 32 1 0 5.506188 7.813941 0.519448 33 1 0 4.784257 5.022476 3.548093 34 1 0 1.312386 6.357306 2.946874 35 1 0 -0.283298 10.073083 1.578647 36 1 0 2.496652 8.896382 6.567038 37 1 0 1.634316 4.630480 9.979239 38 1 0 1.256825 5.378092 12.016658 39 1 0 0.671992 6.207366 14.240658 40 1 0 0.634120 10.256448 12.732151 41 1 0 1.219665 9.413484 10.488916 42 1 0 4.615565 8.564428 4.996691 43 1 0 4.915788 6.906922 5.554914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.288459 0.000000 3 F 5.526472 5.460312 0.000000 4 O 2.838877 5.005578 4.260204 0.000000 5 H 2.819978 4.611589 4.573754 0.965486 0.000000 6 N 6.824056 5.600987 5.955614 4.202628 4.829374 7 N 6.522710 5.310061 4.021448 4.029248 4.727867 8 N 5.286064 5.412860 3.997931 2.859786 3.674990 9 N 2.620713 7.824054 4.459378 4.246203 4.295190 10 N 9.358617 14.923135 11.281953 11.779633 11.693554 11 C 7.278437 5.402467 5.264922 4.622407 5.258691 12 C 5.533911 5.582247 5.248228 3.030226 3.774436 13 C 4.237088 5.804779 3.160306 2.357897 3.225189 14 C 3.349306 4.936248 2.865949 1.417142 1.976409 15 C 4.596453 3.630102 2.372829 2.495205 2.605081 16 C 5.197253 2.356438 3.645302 2.834966 2.633120 17 C 6.468434 1.362828 4.098408 4.222190 3.950788 18 C 7.140904 2.392144 3.630184 5.107868 4.926659 19 C 6.744410 3.660446 2.374011 4.949018 4.936255 20 C 5.537559 4.074864 1.387083 3.799861 3.931967 21 C 2.818683 5.898391 2.712471 2.416694 2.716059 22 C 1.783618 6.818225 3.973604 2.902172 3.012155 23 C 1.683806 8.644746 6.380166 4.472102 4.394484 24 C 2.574748 8.770248 5.791500 4.944640 4.912874 25 C 4.006155 10.020071 6.772172 6.409251 6.355807 26 C 4.676428 11.112074 8.135540 7.343450 7.252990 27 C 6.058597 12.304689 9.143015 8.689193 8.592811 28 C 6.774402 12.510583 8.986493 9.190137 9.115224 29 C 6.342980 11.560818 7.780357 8.473823 8.430596 30 C 5.038133 10.287934 6.577502 7.089781 7.062065 31 C 8.198891 13.830643 10.230911 10.616897 10.535306 32 H 8.331812 5.681239 5.875818 5.643223 6.224245 33 H 4.950764 6.001582 5.772333 2.716481 3.440748 34 H 4.968481 2.565660 4.544073 2.495069 2.174118 35 H 8.144820 2.598076 4.546411 6.148054 5.906358 36 H 3.766572 6.162381 1.955654 3.392580 3.682784 37 H 2.409800 9.437893 7.452396 5.241244 5.117436 38 H 4.376878 11.144220 8.536319 7.177127 7.068474 39 H 6.731657 13.163088 10.168834 9.460255 9.345605 40 H 7.180893 11.910765 7.913081 9.108802 9.081072 41 H 5.013718 9.609045 5.642668 6.680170 6.687503 42 H 4.897235 6.188162 2.549335 3.311683 4.094746 43 H 3.851317 6.714169 4.003036 2.537377 3.477553 6 7 8 9 10 6 N 0.000000 7 N 2.264219 0.000000 8 N 2.197089 1.365000 0.000000 9 N 8.015016 6.953491 6.017104 0.000000 10 N 15.565093 14.391065 13.521849 7.627291 0.000000 11 C 1.365526 1.324523 2.101548 8.038207 15.555928 12 C 1.329453 2.214591 1.347466 6.778603 14.295455 13 C 3.614180 2.459913 1.453181 4.635863 12.083897 14 C 4.374826 3.433883 2.499238 3.788482 11.408844 15 C 4.565391 3.376761 2.995944 4.678043 12.131288 16 C 4.442429 3.799042 3.515945 5.707932 13.109796 17 C 5.216909 4.464341 4.546314 6.719618 13.880980 18 C 6.036433 4.808576 5.122126 6.880494 13.747659 19 C 6.125560 4.479801 4.785774 6.084781 12.847597 20 C 5.418691 3.742769 3.757899 4.959330 12.048409 21 C 5.793004 4.643041 3.776594 2.378174 9.959773 22 C 6.750193 5.865290 4.841027 1.346606 8.924484 23 C 8.443764 7.972219 6.780762 2.312293 7.775913 24 C 8.864658 8.030701 6.977976 1.341009 6.866377 25 C 10.288354 9.342255 8.344174 2.447692 5.391022 26 C 11.261410 10.491692 9.412796 3.725485 4.834146 27 C 12.584680 11.720293 10.685650 4.872787 3.508784 28 C 13.011362 11.920375 11.001471 5.076993 2.595900 29 C 12.189372 10.931247 10.112146 4.240192 3.516961 30 C 10.821708 9.608608 8.761330 2.854242 4.837413 31 C 14.416388 13.274565 12.385681 6.477228 1.164757 32 H 2.159779 2.106093 3.144445 8.997618 16.486008 33 H 2.160170 3.239954 2.130509 6.551449 13.964572 34 H 4.141688 4.067817 3.563599 5.973211 13.412861 35 H 6.856535 5.692104 6.121349 7.824034 14.453036 36 H 6.299054 4.795467 4.184666 2.547831 9.761816 37 H 9.150474 8.860772 7.618217 3.347513 7.704294 38 H 11.092174 10.537184 9.374438 4.079617 5.628668 39 H 13.363157 12.610013 11.527629 5.830161 3.494361 40 H 12.699233 11.287679 10.573715 4.878419 3.508290 41 H 10.258887 8.890078 8.149281 2.507285 5.651137 42 H 4.226360 2.529693 2.064012 4.730617 11.947925 43 H 3.985025 3.244640 2.079666 4.501038 11.761520 11 12 13 14 15 11 C 0.000000 12 C 2.106662 0.000000 13 C 3.499738 2.527918 0.000000 14 C 4.370737 3.278742 1.559716 0.000000 15 C 4.268072 3.830118 2.585238 1.577088 0.000000 16 C 4.303853 3.945459 3.572006 2.580330 1.399492 17 C 4.861274 5.000489 4.730956 3.849305 2.395780 18 C 5.398872 5.842886 5.153116 4.381691 2.804692 19 C 5.364106 5.770151 4.538945 3.899875 2.457427 20 C 4.793867 4.828063 3.263712 2.608869 1.400959 21 C 5.718157 4.646158 2.483064 1.482116 2.446037 22 C 6.864069 5.506956 3.540598 2.576551 3.651093 23 C 8.828363 7.137496 5.581679 4.738027 5.893755 24 C 9.040643 7.578053 5.635170 4.802472 5.804762 25 C 10.406761 9.004426 6.957935 6.178849 7.086244 26 C 11.495889 9.951478 8.064471 7.305082 8.294050 27 C 12.767622 11.278345 9.305883 8.571990 9.496887 28 C 13.050262 11.735358 9.577556 8.864886 9.653332 29 C 12.111291 10.954482 8.676064 7.972673 8.646995 30 C 10.767794 9.586258 7.334150 6.596724 7.312296 31 C 14.426024 13.144215 10.952615 10.262771 11.010704 32 H 1.081400 3.150855 4.488840 5.333186 5.028629 33 H 3.165382 1.078700 2.848778 3.374896 4.212842 34 H 4.334361 3.622778 3.774261 2.804686 2.178814 35 H 6.172698 6.790427 6.224761 5.467676 3.891002 36 H 5.996561 5.254088 2.882278 2.193535 2.669512 37 H 9.643981 7.845099 6.487681 5.681967 6.859192 38 H 11.453300 9.772619 8.098278 7.342662 8.426996 39 H 13.617992 12.045446 10.174144 9.449513 10.422043 40 H 12.513323 11.505436 9.137486 8.471356 9.019329 41 H 10.092185 9.074448 6.725968 6.005605 6.588573 42 H 3.779638 3.342579 1.085192 2.188630 2.847142 43 H 4.123210 2.766927 1.089352 2.162600 3.515137 16 17 18 19 20 16 C 0.000000 17 C 1.388630 0.000000 18 C 2.442947 1.400901 0.000000 19 C 2.835615 2.417319 1.393716 0.000000 20 C 2.396416 2.712372 2.358952 1.373243 0.000000 21 C 3.615190 4.726181 4.990396 4.250026 2.949339 22 C 4.613265 5.758345 6.114789 5.455946 4.231516 23 C 6.601949 7.777865 8.290411 7.768437 6.604322 24 C 6.703813 7.765363 8.040805 7.339312 6.224209 25 C 8.021639 8.995026 9.141841 8.364459 7.333654 26 C 9.146246 10.161621 10.400322 9.690555 8.647557 27 C 10.381363 11.334756 11.478540 10.716309 9.734036 28 C 10.620890 11.469937 11.441793 10.580371 9.687519 29 C 9.679113 10.459296 10.318653 9.387556 8.542803 30 C 8.346252 9.181509 9.112521 8.206903 7.289744 31 C 11.985769 12.788096 12.696323 11.810286 10.973072 32 H 4.961767 5.263027 5.675718 5.722662 5.375033 33 H 4.292613 5.483846 6.447321 6.402808 5.371426 34 H 1.081694 2.136147 3.410115 3.916487 3.398529 35 H 3.403289 2.138289 1.089811 2.181737 3.369937 36 H 3.991154 4.880979 4.834150 3.845888 2.612099 37 H 7.469268 8.656696 9.244320 8.788562 7.636810 38 H 9.184209 10.271096 10.650232 10.035428 8.944861 39 H 11.258153 12.239069 12.442852 11.722762 10.726777 40 H 10.091220 10.772522 10.492965 9.495808 8.749551 41 H 7.684131 8.446543 8.267022 7.290481 6.419244 42 H 4.030637 4.995888 5.124250 4.268142 3.031959 43 H 4.450646 5.696890 6.190860 5.570830 4.253978 21 22 23 24 25 21 C 0.000000 22 C 1.379984 0.000000 23 C 3.787951 2.424002 0.000000 24 C 3.528167 2.227580 1.412495 0.000000 25 C 4.815700 3.617083 2.563729 1.475444 0.000000 26 C 6.027896 4.734696 3.016718 2.509575 1.406289 27 C 7.234441 5.998587 4.403912 3.781558 2.425814 28 C 7.437383 6.350243 5.222467 4.270479 2.795140 29 C 6.503777 5.578192 4.987504 3.769497 2.427916 30 C 5.134309 4.193140 3.814698 2.491079 1.407410 31 C 8.821062 7.766771 6.627423 5.701648 4.226324 32 H 6.655223 7.853336 9.875098 10.043242 11.390673 33 H 4.639740 5.252457 6.569763 7.184808 8.630357 34 H 3.968911 4.768616 6.485359 6.813850 8.198442 35 H 6.035587 7.122124 9.251326 8.971154 10.014824 36 H 1.084921 2.085991 4.453627 3.863378 4.931991 37 H 4.832490 3.485252 1.080115 2.245274 2.949053 38 H 6.202450 4.842428 2.706504 2.747428 2.172215 39 H 8.161097 6.878965 5.048873 4.652619 3.406518 40 H 6.989635 6.222476 5.932592 4.635973 3.409788 41 H 4.524411 3.823775 4.102186 2.691407 2.157852 42 H 2.686666 3.861167 6.045092 5.854185 7.050631 43 H 2.748786 3.439124 5.137930 5.318131 6.633929 26 27 28 29 30 26 C 0.000000 27 C 1.387895 0.000000 28 C 2.414359 1.406199 0.000000 29 C 2.804952 2.442324 1.406837 0.000000 30 C 2.428841 2.800724 2.411287 1.386194 0.000000 31 C 3.721593 2.454769 1.431184 2.454086 3.718250 32 H 12.511082 13.767289 14.002771 13.020497 11.690339 33 H 9.462350 10.816255 11.388955 10.719102 9.353048 34 H 9.211914 10.502612 10.879567 10.046610 8.692408 35 H 11.271408 12.306667 12.217740 11.075962 9.921719 36 H 6.257397 7.339221 7.336413 6.252705 4.947269 37 H 2.878541 4.212219 5.266526 5.318318 4.332348 38 H 1.081882 2.127636 3.387003 3.886705 3.418195 39 H 2.145039 1.082622 2.166072 3.424260 3.883344 40 H 3.887986 3.424418 2.166784 1.083038 2.145919 41 H 3.408524 3.882729 3.393395 2.139613 1.082022 42 H 8.244668 9.400371 9.520886 8.516298 7.227605 43 H 7.628463 8.883017 9.253808 8.462816 7.138741 31 32 33 34 35 31 C 0.000000 32 H 15.365254 0.000000 33 H 12.807671 4.181645 0.000000 34 H 12.271914 5.059858 3.767907 0.000000 35 H 13.430960 6.304266 7.420745 4.269104 0.000000 36 H 8.658818 6.841224 5.417962 4.577661 5.830677 37 H 6.598035 10.705768 7.171849 7.248429 10.191620 38 H 4.580289 12.497052 9.180731 9.122660 11.548463 39 H 2.683634 14.636329 11.517188 11.312918 13.273389 40 H 2.682097 13.373594 11.356276 10.555330 11.192673 41 H 4.590742 10.969189 8.953339 8.138256 9.060180 42 H 10.847065 4.626245 3.830446 4.470361 6.161000 43 H 10.630048 5.150454 2.756042 4.482015 7.270885 36 37 38 39 40 36 H 0.000000 37 H 5.530339 0.000000 38 H 6.604082 2.202839 0.000000 39 H 8.333344 4.644601 2.444565 0.000000 40 H 6.582356 6.342746 4.969713 4.321122 0.000000 41 H 4.156827 4.827922 4.315063 4.965351 2.466892 42 H 2.658191 7.013528 8.409151 10.322714 8.862967 43 H 3.291590 5.960276 7.581521 9.692333 9.003595 41 42 43 41 H 0.000000 42 H 6.512877 0.000000 43 H 6.654964 1.774563 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3144511 0.0581510 0.0545888 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2789.9935937270 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.10D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.020526 0.008114 -0.004841 Rot= 0.999999 -0.000527 0.000173 -0.001085 Ang= -0.14 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. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2893. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2874 1382. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2893. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2027 763. Error on total polarization charges = 0.01053 SCF Done: E(RB3LYP) = -1754.75002110 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000417674 -0.000490804 -0.002499519 2 9 -0.000118259 0.002031848 0.002525821 3 9 0.004887093 0.005209775 -0.003477954 4 8 0.003700507 0.000833073 0.000115076 5 1 -0.004514685 0.001076926 -0.001051168 6 7 -0.000425496 -0.002226502 0.001825303 7 7 -0.000830546 0.003948985 0.001386009 8 7 0.001277209 0.003653152 -0.000470091 9 7 -0.000582050 -0.002386090 0.001980782 10 7 0.000469776 -0.000168402 -0.001915272 11 6 -0.001223724 -0.003424147 0.005875296 12 6 0.002141926 -0.000572630 -0.006225472 13 6 -0.001012788 -0.000784109 -0.004838713 14 6 -0.001858961 0.004344807 -0.000584701 15 6 0.000340552 0.000580876 0.001719214 16 6 -0.000006313 -0.000673075 0.000271099 17 6 0.000092095 0.001562433 -0.002780706 18 6 0.000420983 -0.001407919 -0.001807200 19 6 -0.001618047 -0.003896232 -0.001266599 20 6 -0.001042991 -0.001973957 0.001142309 21 6 -0.000231382 -0.002704932 0.005352661 22 6 0.002028945 0.001944892 -0.003776692 23 6 -0.001070369 -0.000116552 0.003620431 24 6 -0.000309566 0.000021751 0.000810151 25 6 0.000218628 -0.000804115 -0.000620947 26 6 -0.000237674 0.002690725 -0.000315252 27 6 0.000102487 0.001957928 -0.001260064 28 6 -0.000258553 0.000797328 0.000813579 29 6 0.000175612 -0.003011791 0.000462497 30 6 0.000333483 -0.001441989 -0.000629402 31 6 -0.000833064 0.000000693 0.003568196 32 1 -0.000142356 -0.000025020 0.000115852 33 1 -0.000098177 -0.001028195 -0.000570195 34 1 0.000730256 -0.000818716 0.000186835 35 1 -0.000181072 0.000094228 -0.000125841 36 1 -0.001121103 -0.003256296 0.000569406 37 1 -0.000306499 0.000039463 0.001025181 38 1 0.000306539 -0.001097714 -0.000567239 39 1 -0.000267531 0.000162213 0.001168988 40 1 -0.000229626 0.000447189 0.000780509 41 1 0.000339772 -0.000205384 -0.001290884 42 1 -0.000213287 0.002150490 -0.000457754 43 1 0.000750584 -0.001034207 0.001216466 ------------------------------------------------------------------- Cartesian Forces: Max 0.006225472 RMS 0.001970910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012694606 RMS 0.002366406 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.08D-03 DEPred=-1.46D-03 R=-1.43D+00 Trust test=-1.43D+00 RLast= 4.66D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00808 0.01012 0.01077 0.01079 Eigenvalues --- 0.01358 0.01390 0.01457 0.01497 0.01601 Eigenvalues --- 0.01649 0.01670 0.01734 0.01758 0.01869 Eigenvalues --- 0.01960 0.02020 0.02021 0.02049 0.02085 Eigenvalues --- 0.02092 0.02128 0.02129 0.02134 0.02141 Eigenvalues --- 0.02160 0.02162 0.02165 0.02170 0.02238 Eigenvalues --- 0.02247 0.02262 0.02387 0.02398 0.02451 Eigenvalues --- 0.02489 0.03301 0.04336 0.05463 0.06583 Eigenvalues --- 0.06903 0.07304 0.09286 0.11107 0.12801 Eigenvalues --- 0.15993 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16079 Eigenvalues --- 0.16311 0.16990 0.19431 0.22001 0.22039 Eigenvalues --- 0.22135 0.22973 0.23484 0.23531 0.23665 Eigenvalues --- 0.23820 0.24071 0.24606 0.24966 0.24993 Eigenvalues --- 0.24994 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25419 0.26198 0.26724 0.27647 0.31109 Eigenvalues --- 0.33210 0.34351 0.34685 0.34993 0.34996 Eigenvalues --- 0.35123 0.35354 0.35386 0.35406 0.35541 Eigenvalues --- 0.35621 0.35807 0.35872 0.35933 0.36284 Eigenvalues --- 0.38633 0.40560 0.41100 0.41195 0.41930 Eigenvalues --- 0.42506 0.42934 0.43806 0.44777 0.44895 Eigenvalues --- 0.45737 0.45917 0.46074 0.46265 0.47074 Eigenvalues --- 0.47699 0.48053 0.50124 0.50508 0.51064 Eigenvalues --- 0.52463 0.52967 0.53244 0.54501 0.55351 Eigenvalues --- 0.58402 0.61959 1.25644 RFO step: Lambda=-7.22228000D-04 EMin= 2.29968617D-03 Quartic linear search produced a step of -0.70687. Iteration 1 RMS(Cart)= 0.08756971 RMS(Int)= 0.00384685 Iteration 2 RMS(Cart)= 0.00625470 RMS(Int)= 0.00005663 Iteration 3 RMS(Cart)= 0.00002852 RMS(Int)= 0.00005460 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37055 0.00162 0.01180 -0.00708 0.00473 3.37528 R2 3.18193 0.00439 0.02365 -0.01162 0.01203 3.19396 R3 2.57537 -0.00278 -0.01256 0.00686 -0.00570 2.56967 R4 2.62121 0.00265 -0.01714 0.01450 -0.00264 2.61857 R5 1.82450 0.00417 0.00560 -0.00070 0.00489 1.82940 R6 2.67801 -0.00171 0.00753 -0.00873 -0.00120 2.67681 R7 2.58047 -0.00042 -0.00022 -0.00053 -0.00074 2.57973 R8 2.51230 -0.00558 -0.00724 -0.00036 -0.00760 2.50470 R9 2.57948 -0.00272 0.00023 -0.00374 -0.00351 2.57596 R10 2.50299 -0.00015 -0.00123 0.00072 -0.00050 2.50249 R11 2.54634 0.00404 0.00691 -0.00073 0.00618 2.55252 R12 2.74611 -0.00170 -0.00584 0.00235 -0.00349 2.74262 R13 2.54472 0.00204 -0.00542 0.00612 0.00071 2.54542 R14 2.53414 0.00086 0.00843 -0.00529 0.00313 2.53727 R15 2.20107 -0.00192 -0.00110 0.00002 -0.00108 2.20000 R16 2.04355 -0.00014 0.00036 -0.00078 -0.00042 2.04313 R17 2.03845 0.00056 0.00151 -0.00038 0.00113 2.03958 R18 2.94744 0.00068 -0.00309 0.00517 0.00208 2.94952 R19 2.05071 0.00196 0.00302 -0.00099 0.00202 2.05274 R20 2.05858 0.00176 0.00393 -0.00025 0.00368 2.06226 R21 2.98026 0.00078 0.00125 -0.00228 -0.00103 2.97924 R22 2.80079 0.00415 0.00066 0.00281 0.00347 2.80427 R23 2.64466 0.00181 0.00143 0.00151 0.00302 2.64768 R24 2.64743 0.00221 -0.00095 0.00055 -0.00043 2.64700 R25 2.62413 0.00080 0.00223 -0.00109 0.00124 2.62538 R26 2.04411 0.00083 0.00122 -0.00009 0.00113 2.04524 R27 2.64732 -0.00447 0.00213 -0.00716 -0.00500 2.64232 R28 2.63374 -0.00146 -0.01788 0.01199 -0.00597 2.62777 R29 2.05945 0.00024 -0.00133 0.00126 -0.00007 2.05937 R30 2.59505 0.00127 -0.00781 0.00708 -0.00083 2.59423 R31 2.60779 0.00189 0.00715 -0.00325 0.00390 2.61169 R32 2.05020 -0.00319 -0.00115 -0.00116 -0.00231 2.04789 R33 2.66923 -0.00096 -0.01392 0.00923 -0.00469 2.66454 R34 2.04112 0.00059 0.00067 0.00037 0.00104 2.04216 R35 2.78818 -0.00007 0.00081 -0.00068 0.00013 2.78831 R36 2.65750 -0.00079 -0.00100 -0.00018 -0.00117 2.65633 R37 2.65962 -0.00178 -0.00122 -0.00143 -0.00264 2.65698 R38 2.62274 0.00154 0.00032 0.00171 0.00203 2.62478 R39 2.04446 0.00119 0.00296 -0.00050 0.00247 2.04693 R40 2.65733 -0.00146 -0.00064 -0.00143 -0.00207 2.65526 R41 2.04586 0.00081 0.00194 -0.00028 0.00167 2.04753 R42 2.65854 -0.00080 -0.00127 -0.00006 -0.00133 2.65721 R43 2.70455 0.00154 0.00141 0.00106 0.00247 2.70701 R44 2.61953 0.00201 0.00167 0.00122 0.00289 2.62242 R45 2.04665 0.00059 0.00175 -0.00050 0.00125 2.04790 R46 2.04473 0.00089 0.00144 0.00029 0.00173 2.04646 A1 1.54737 0.00175 -0.00069 0.00467 0.00396 1.55133 A2 1.93148 -0.00368 -0.01705 0.00155 -0.01550 1.91598 A3 1.79463 -0.00235 -0.00087 -0.00861 -0.00948 1.78515 A4 1.79358 -0.00412 -0.00231 -0.01006 -0.01237 1.78121 A5 1.91044 0.00128 -0.00155 0.00579 0.00424 1.91468 A6 2.12157 -0.00262 -0.00639 -0.00114 -0.00751 2.11406 A7 2.25095 0.00133 0.00782 -0.00453 0.00330 2.25425 A8 1.95403 0.00312 0.00526 0.00279 0.00802 1.96205 A9 2.00070 0.00458 0.00355 0.01127 0.01483 2.01553 A10 2.15568 -0.00225 -0.00224 -0.00507 -0.00731 2.14837 A11 2.12675 -0.00233 -0.00128 -0.00625 -0.00753 2.11922 A12 1.92542 0.00061 0.00117 0.00160 0.00276 1.92818 A13 2.22059 -0.00133 -0.00310 -0.00267 -0.00576 2.21482 A14 2.13716 0.00071 0.00195 0.00106 0.00302 2.14018 A15 1.95563 0.00322 0.00888 0.00054 0.00943 1.96506 A16 1.88367 -0.00130 -0.00509 -0.00057 -0.00568 1.87799 A17 1.90101 -0.00061 0.00459 -0.00502 -0.00044 1.90058 A18 1.92677 -0.00139 -0.00606 0.00204 -0.00401 1.92276 A19 1.88723 -0.00067 -0.00366 0.00174 -0.00187 1.88536 A20 1.90913 0.00076 0.00141 0.00118 0.00260 1.91173 A21 1.82663 0.00453 0.00219 -0.00186 0.00043 1.82706 A22 1.96834 -0.00413 -0.01315 -0.00286 -0.01594 1.95240 A23 1.97069 -0.00543 -0.00866 -0.01026 -0.01882 1.95187 A24 1.93742 -0.00421 -0.00584 0.00815 0.00223 1.93966 A25 1.90951 -0.00016 0.01634 -0.00310 0.01310 1.92261 A26 1.85242 0.00898 0.00924 0.00983 0.01894 1.87136 A27 2.09576 -0.01071 -0.00098 -0.00882 -0.00978 2.08598 A28 2.13322 0.01269 -0.00704 0.01689 0.00987 2.14309 A29 2.05390 -0.00202 0.00719 -0.00790 -0.00053 2.05337 A30 2.06772 0.00242 0.00898 -0.00284 0.00641 2.07413 A31 2.13484 -0.00184 -0.00372 0.00220 -0.00158 2.13326 A32 2.08012 -0.00055 -0.00586 0.00102 -0.00491 2.07520 A33 2.05658 0.00122 0.00577 -0.00136 0.00430 2.06088 A34 2.09238 -0.00118 -0.00088 -0.00187 -0.00285 2.08953 A35 2.13399 -0.00005 -0.00535 0.00308 -0.00212 2.13186 A36 2.09026 -0.00156 -0.02439 0.01478 -0.00961 2.08065 A37 2.05525 0.00078 0.01376 -0.00893 0.00485 2.06011 A38 2.13711 0.00079 0.01014 -0.00577 0.00440 2.14151 A39 2.04163 0.00467 0.05107 -0.03006 0.02081 2.06244 A40 2.03604 0.00707 0.01775 -0.00588 0.01180 2.04783 A41 2.07071 -0.00359 0.02024 -0.01778 0.00239 2.07310 A42 2.17644 -0.00348 -0.03861 0.02364 -0.01518 2.16126 A43 2.23998 -0.00293 0.00043 -0.00544 -0.00501 2.23497 A44 2.03432 0.00268 0.00315 0.00083 0.00399 2.03831 A45 2.00878 0.00025 -0.00352 0.00462 0.00110 2.00989 A46 1.97144 -0.00343 -0.00461 -0.00359 -0.00820 1.96324 A47 2.19056 0.00118 0.00057 0.00039 0.00097 2.19153 A48 2.11934 0.00228 0.00452 0.00320 0.00773 2.12708 A49 1.95864 -0.00128 -0.00415 0.00016 -0.00402 1.95462 A50 2.09014 0.00155 0.00450 0.00095 0.00546 2.09560 A51 2.23439 -0.00027 -0.00041 -0.00103 -0.00145 2.23294 A52 1.99326 -0.00015 0.00412 -0.00394 0.00015 1.99341 A53 2.10534 -0.00055 -0.00769 0.00503 -0.00265 2.10269 A54 2.18456 0.00070 0.00357 -0.00114 0.00244 2.18701 A55 2.11356 0.00219 0.00528 0.00099 0.00626 2.11982 A56 2.08640 -0.00098 -0.00077 -0.00158 -0.00234 2.08406 A57 2.08323 -0.00122 -0.00451 0.00059 -0.00392 2.07930 A58 2.10296 0.00083 0.00294 -0.00038 0.00256 2.10552 A59 2.11308 -0.00087 -0.00441 0.00089 -0.00351 2.10956 A60 2.06714 0.00004 0.00146 -0.00051 0.00095 2.06809 A61 2.08667 0.00088 0.00297 -0.00028 0.00269 2.08936 A62 2.09451 0.00048 0.00259 0.00019 0.00279 2.09730 A63 2.10200 -0.00136 -0.00557 0.00009 -0.00548 2.09653 A64 2.10319 -0.00206 -0.00690 0.00054 -0.00636 2.09683 A65 2.09086 0.00058 0.00212 0.00018 0.00230 2.09316 A66 2.08913 0.00148 0.00477 -0.00071 0.00406 2.09319 A67 2.08360 0.00150 0.00501 -0.00026 0.00475 2.08835 A68 2.10166 -0.00149 -0.00582 0.00014 -0.00568 2.09598 A69 2.09792 -0.00001 0.00081 0.00012 0.00094 2.09886 A70 2.10672 0.00007 0.00049 -0.00020 0.00028 2.10700 A71 2.08755 -0.00108 -0.00575 0.00084 -0.00491 2.08264 A72 2.08892 0.00101 0.00527 -0.00064 0.00463 2.09354 A73 3.13017 0.00107 0.01139 -0.00680 0.00460 3.13476 A74 3.14095 0.00003 0.00053 -0.00073 -0.00020 3.14075 D1 -0.00637 -0.00002 -0.00481 0.01789 0.01306 0.00669 D2 3.07048 0.00047 0.00467 0.01811 0.02275 3.09323 D3 0.00270 -0.00002 0.00393 -0.01942 -0.01554 -0.01284 D4 3.13967 -0.00001 -0.00227 -0.00223 -0.00449 3.13518 D5 -2.94793 0.00204 0.01398 -0.00353 0.01046 -2.93747 D6 -0.83997 -0.00247 0.00115 0.00361 0.00472 -0.83525 D7 1.25989 0.00228 -0.00250 0.00685 0.00438 1.26427 D8 0.00267 -0.00005 -0.00197 0.00583 0.00387 0.00654 D9 3.13357 0.00012 0.00125 0.00135 0.00260 3.13617 D10 -0.00330 0.00002 -0.00012 -0.00147 -0.00156 -0.00486 D11 -3.13867 -0.00014 -0.00437 -0.00070 -0.00506 3.13945 D12 -0.00121 -0.00006 -0.00301 0.00614 0.00310 0.00189 D13 -3.12201 -0.00006 0.00121 0.00052 0.00175 -3.12025 D14 -0.00094 0.00007 0.00313 -0.00750 -0.00438 -0.00532 D15 -3.13204 -0.00009 -0.00003 -0.00310 -0.00313 -3.13517 D16 0.00299 0.00004 0.00204 -0.00298 -0.00095 0.00204 D17 3.13871 0.00018 0.00605 -0.00372 0.00233 3.14104 D18 3.12179 -0.00002 -0.00289 0.00324 0.00037 3.12216 D19 -0.02567 0.00012 0.00112 0.00251 0.00365 -0.02202 D20 1.80162 -0.00057 -0.00401 0.00155 -0.00245 1.79917 D21 -0.32332 0.00002 0.00145 -0.00095 0.00050 -0.32282 D22 -2.39439 0.00020 0.00013 0.00075 0.00085 -2.39354 D23 -1.31476 -0.00056 0.00134 -0.00540 -0.00404 -1.31881 D24 2.84348 0.00003 0.00680 -0.00791 -0.00110 2.84238 D25 0.77242 0.00021 0.00548 -0.00621 -0.00075 0.77167 D26 0.00836 0.00007 0.00437 -0.01100 -0.00666 0.00171 D27 -3.07147 -0.00036 -0.00455 -0.01110 -0.01568 -3.08715 D28 -0.00636 -0.00010 -0.00139 -0.00404 -0.00544 -0.01180 D29 -3.14059 -0.00008 -0.00261 0.00297 0.00034 -3.14025 D30 1.12692 0.00026 0.00271 -0.00494 -0.00220 1.12472 D31 -1.00143 0.00476 0.02027 -0.00481 0.01547 -0.98596 D32 -3.04001 -0.00364 0.00235 -0.01973 -0.01741 -3.05742 D33 -3.05622 -0.00020 -0.00204 -0.00389 -0.00589 -3.06211 D34 1.09862 0.00429 0.01552 -0.00376 0.01178 1.11040 D35 -0.93996 -0.00410 -0.00239 -0.01868 -0.02110 -0.96107 D36 -0.96833 -0.00051 -0.00605 -0.00018 -0.00622 -0.97454 D37 -3.09667 0.00399 0.01151 -0.00005 0.01145 -3.08522 D38 1.14793 -0.00441 -0.00641 -0.01497 -0.02143 1.12650 D39 -0.14929 0.00198 0.10805 -0.00010 0.10793 -0.04136 D40 3.01974 0.00355 0.13067 -0.00767 0.12307 -3.14037 D41 1.89414 0.00221 0.09872 0.00115 0.09974 1.99388 D42 -1.22001 0.00378 0.12134 -0.00643 0.11488 -1.10513 D43 -2.31575 0.00511 0.12077 0.00770 0.12848 -2.18727 D44 0.85328 0.00667 0.14339 0.00013 0.14362 0.99690 D45 0.12280 0.00164 0.00920 -0.01127 -0.00205 0.12075 D46 -3.03458 0.00183 0.01856 -0.01041 0.00817 -3.02641 D47 -1.90380 -0.00062 0.00124 -0.00081 0.00044 -1.90336 D48 1.22201 -0.00043 0.01060 0.00005 0.01065 1.23266 D49 2.28779 -0.00067 -0.00631 -0.01445 -0.02080 2.26699 D50 -0.86959 -0.00048 0.00305 -0.01359 -0.01058 -0.88017 D51 -3.12604 0.00016 0.01010 -0.00119 0.00889 -3.11715 D52 -0.01937 0.00069 -0.00559 0.01176 0.00615 -0.01322 D53 -0.01066 -0.00109 -0.01198 0.00643 -0.00531 -0.01597 D54 3.09601 -0.00056 -0.02766 0.01938 -0.00805 3.08797 D55 0.02430 0.00402 0.02339 0.01304 0.03651 0.06081 D56 -3.11793 -0.00104 -0.00793 -0.00349 -0.01140 -3.12932 D57 -3.09048 0.00568 0.04575 0.00566 0.05153 -3.03895 D58 0.05048 0.00063 0.01443 -0.01087 0.00362 0.05410 D59 3.11660 0.00128 0.01381 0.01054 0.02442 3.14103 D60 -0.04818 0.00048 -0.00159 0.00327 0.00179 -0.04638 D61 0.00881 0.00080 0.02894 -0.00202 0.02701 0.03582 D62 3.12722 -0.00001 0.01354 -0.00929 0.00438 3.13160 D63 -3.09445 -0.00042 -0.00516 -0.01532 -0.02037 -3.11483 D64 0.08224 -0.00063 0.00683 -0.01759 -0.01070 0.07154 D65 0.07079 0.00037 0.01038 -0.00791 0.00253 0.07331 D66 -3.03570 0.00016 0.02237 -0.01018 0.01220 -3.02351 D67 -0.03136 -0.00075 -0.00756 0.00349 -0.00404 -0.03541 D68 3.07342 -0.00054 -0.02009 0.00583 -0.01419 3.05923 D69 3.11210 -0.00495 -0.03679 -0.01106 -0.04765 3.06445 D70 -0.02885 0.00020 -0.00478 0.00577 0.00090 -0.02795 D71 0.07352 -0.00020 -0.00433 0.00061 -0.00371 0.06980 D72 -3.13795 0.00012 0.00564 0.00060 0.00625 -3.13170 D73 -3.05248 -0.00041 -0.01358 -0.00022 -0.01381 -3.06630 D74 0.01923 -0.00009 -0.00361 -0.00023 -0.00385 0.01539 D75 0.00143 0.00007 -0.00244 0.01809 0.01564 0.01707 D76 3.13527 0.00004 -0.00120 0.01074 0.00952 -3.13840 D77 -3.13507 0.00005 0.00434 -0.00086 0.00350 -3.13158 D78 -0.00124 0.00003 0.00559 -0.00821 -0.00263 -0.00387 D79 -3.08434 0.00001 0.00414 -0.00709 -0.00295 -3.08729 D80 0.05751 -0.00001 0.00374 -0.00694 -0.00319 0.05432 D81 0.06547 0.00003 0.00278 0.00074 0.00352 0.06899 D82 -3.07586 0.00001 0.00238 0.00090 0.00328 -3.07258 D83 -3.13996 -0.00000 0.00039 -0.00021 0.00018 -3.13978 D84 0.00511 0.00003 0.00160 -0.00054 0.00106 0.00618 D85 0.00138 0.00002 0.00078 -0.00037 0.00042 0.00180 D86 -3.13674 0.00005 0.00199 -0.00069 0.00130 -3.13543 D87 3.14049 -0.00001 -0.00045 -0.00015 -0.00060 3.13989 D88 0.00012 -0.00000 -0.00083 0.00038 -0.00045 -0.00033 D89 -0.00085 -0.00003 -0.00084 0.00000 -0.00084 -0.00169 D90 -3.14122 -0.00002 -0.00122 0.00053 -0.00069 3.14128 D91 -0.00084 0.00000 -0.00018 0.00038 0.00020 -0.00064 D92 -3.14121 0.00001 0.00027 0.00009 0.00035 -3.14086 D93 3.13737 -0.00003 -0.00137 0.00069 -0.00068 3.13669 D94 -0.00301 -0.00002 -0.00092 0.00040 -0.00052 -0.00353 D95 -0.00024 -0.00002 -0.00038 -0.00002 -0.00040 -0.00064 D96 3.14126 -0.00000 0.00013 -0.00007 0.00006 3.14132 D97 3.14013 -0.00002 -0.00082 0.00027 -0.00056 3.13957 D98 -0.00156 -0.00001 -0.00031 0.00022 -0.00009 -0.00165 D99 0.00076 0.00000 0.00032 -0.00033 -0.00001 0.00075 D100 -3.14143 0.00001 0.00027 -0.00005 0.00022 -3.14121 D101 -3.14073 -0.00001 -0.00019 -0.00029 -0.00048 -3.14121 D102 0.00026 -0.00001 -0.00024 -0.00000 -0.00025 0.00001 D103 -0.00021 0.00002 0.00029 0.00034 0.00063 0.00043 D104 3.14016 0.00001 0.00067 -0.00018 0.00048 3.14064 D105 -3.14120 0.00002 0.00035 0.00006 0.00041 -3.14079 D106 -0.00084 0.00001 0.00072 -0.00047 0.00025 -0.00059 Item Value Threshold Converged? Maximum Force 0.012695 0.000002 NO RMS Force 0.002366 0.000001 NO Maximum Displacement 0.561028 0.000006 NO RMS Displacement 0.089343 0.000004 NO Predicted change in Energy=-9.943769D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172889 5.355788 7.718367 2 9 0 -0.341618 7.418278 1.365035 3 9 0 2.875025 10.221001 4.776937 4 8 0 2.668119 5.947213 5.019558 5 1 0 1.721328 5.746679 4.996289 6 7 0 5.255153 6.018816 1.688050 7 7 0 4.983006 8.114878 2.527815 8 7 0 4.760727 7.176098 3.490850 9 7 0 1.861091 7.737775 8.754579 10 7 0 -0.039665 9.111588 16.014374 11 6 0 5.269977 7.366885 1.473390 12 6 0 4.926295 5.941006 2.969674 13 6 0 4.380729 7.558896 4.838232 14 6 0 2.859260 7.347514 5.114996 15 6 0 1.977067 8.133012 4.070860 16 6 0 1.177522 7.420108 3.167784 17 6 0 0.428358 8.125631 2.234448 18 6 0 0.404498 9.523322 2.202678 19 6 0 1.220146 10.236004 3.074715 20 6 0 1.989267 9.529753 3.965926 21 6 0 2.508209 7.861929 6.461941 22 6 0 2.170658 7.137238 7.589298 23 6 0 1.742457 5.506155 9.345878 24 6 0 1.629075 6.855333 9.739577 25 6 0 1.272610 7.321556 11.093351 26 6 0 1.088585 6.419077 12.155221 27 6 0 0.751072 6.876540 13.422523 28 6 0 0.592658 8.254661 13.646147 29 6 0 0.775795 9.166671 12.591677 30 6 0 1.112756 8.698332 11.329578 31 6 0 0.244291 8.731555 14.951229 32 1 0 5.509005 7.809665 0.516438 33 1 0 4.800750 5.041669 3.553041 34 1 0 1.150213 6.338298 3.150527 35 1 0 -0.290685 10.008304 1.517758 36 1 0 2.518776 8.937755 6.591893 37 1 0 1.595300 4.622883 9.950870 38 1 0 1.210246 5.353131 12.006054 39 1 0 0.611721 6.174173 14.235692 40 1 0 0.653762 10.229418 12.765118 41 1 0 1.254083 9.396382 10.513791 42 1 0 4.643363 8.604791 4.968973 43 1 0 4.941126 6.950238 5.549867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.137327 0.000000 3 F 5.728465 5.462885 0.000000 4 O 2.806885 4.957630 4.285667 0.000000 5 H 2.786829 4.498443 4.625871 0.968075 0.000000 6 N 6.804755 5.778121 5.732765 4.218628 4.848342 7 N 6.515456 5.494445 3.733349 4.033145 4.726549 8 N 5.280372 5.532780 3.805434 2.868120 3.680696 9 N 2.616260 7.717472 4.797511 4.219928 4.255437 10 N 9.371508 14.749969 11.662169 11.757182 11.654266 11 C 7.255082 5.612876 4.979478 4.621736 5.256310 12 C 5.520308 5.701588 5.078609 3.049823 3.796938 13 C 4.245400 5.863738 3.059037 2.358693 3.222038 14 C 3.348974 4.930804 2.893347 1.416506 1.967652 15 C 4.588642 3.634368 2.380036 2.480988 2.572237 16 C 5.095094 2.357475 3.649095 2.796493 2.537621 17 C 6.386610 1.359812 4.103779 4.185555 3.867679 18 C 7.135711 2.385276 3.635528 5.084029 4.878660 19 C 6.803509 3.647148 2.374112 4.926741 4.908937 20 C 5.615739 4.081174 1.385687 3.795468 3.930024 21 C 2.823436 5.856346 2.922159 2.402536 2.691022 22 C 1.786121 6.718033 4.232624 2.875272 2.976449 23 C 1.690170 8.467198 6.662410 4.446169 4.356286 24 C 2.574812 8.621687 6.124370 4.917608 4.872002 25 C 4.008150 9.861806 7.132433 6.381788 6.313141 26 C 4.689560 10.930324 8.490293 7.323610 7.218226 27 C 6.072202 12.119012 9.510139 8.668825 8.556834 28 C 6.785217 12.344963 9.366887 9.167873 9.076559 29 C 6.342228 11.416785 8.160180 8.442914 8.383335 30 C 5.033620 10.151151 6.954223 7.057206 7.013784 31 C 8.211552 13.662088 10.613926 10.595546 10.497236 32 H 8.307766 5.924786 5.559159 5.640696 6.218639 33 H 4.935004 6.072857 5.659666 2.742043 3.473161 34 H 4.782924 2.565131 4.549239 2.439317 2.020649 35 H 8.134043 2.595024 4.548539 6.124507 5.857458 36 H 3.770818 6.149041 2.251155 3.381994 3.655795 37 H 2.419674 9.234849 7.729566 5.217530 5.081995 38 H 4.394422 10.950086 8.872868 7.161665 7.039381 39 H 6.751483 12.965742 10.534107 9.445496 9.315608 40 H 7.178420 11.783683 8.291268 9.076818 9.032683 41 H 4.998500 9.495204 6.018218 6.639492 6.631854 42 H 4.921222 6.264680 2.403338 3.311626 4.087522 43 H 3.861062 6.755684 3.945135 2.540442 3.481681 6 7 8 9 10 6 N 0.000000 7 N 2.274367 0.000000 8 N 2.198601 1.363141 0.000000 9 N 8.025604 6.975755 6.035745 0.000000 10 N 15.583449 14.425946 13.550961 7.629210 0.000000 11 C 1.365133 1.324258 2.089469 8.048216 15.578078 12 C 1.325430 2.219048 1.350736 6.788886 14.313543 13 C 3.613878 2.451505 1.451334 4.660295 12.118452 14 C 4.387448 3.434042 2.506553 3.794103 11.415435 15 C 4.570936 3.378903 3.000142 4.701797 12.152051 16 C 4.558542 3.920966 3.606005 5.637417 13.014512 17 C 5.294825 4.564099 4.609726 6.686948 13.823079 18 C 6.006269 4.801267 5.113274 6.945304 13.824968 19 C 5.999067 4.354009 4.698075 6.238014 13.049376 20 C 5.308617 3.610056 3.666930 5.114570 12.225242 21 C 5.807995 4.654669 3.790987 2.385449 9.965053 22 C 6.752015 5.872282 4.848427 1.346981 8.931152 23 C 8.440627 7.987025 6.795588 2.311674 7.787422 24 C 8.869909 8.052628 6.996908 1.342667 6.873751 25 C 10.296479 9.368287 8.365772 2.447325 5.398402 26 C 11.273073 10.522794 9.440817 3.728283 4.838969 27 C 12.598424 11.753187 10.714718 4.874788 3.512606 28 C 13.028198 11.954581 11.030238 5.079717 2.596662 29 C 12.200932 10.958477 10.132479 4.235910 3.518929 30 C 10.830435 9.632772 8.778983 2.848385 4.842124 31 C 14.435360 13.310782 12.416035 6.480749 1.164188 32 H 2.155054 2.101302 3.131846 9.009962 16.512685 33 H 2.153947 3.244829 2.135710 6.554890 13.974215 34 H 4.369376 4.270165 3.722034 5.819733 13.213081 35 H 6.833838 5.693601 6.118108 7.883973 14.526492 36 H 6.328953 4.823514 4.212629 2.559241 9.765192 37 H 9.144252 8.875377 7.633523 3.347283 7.719304 38 H 11.102505 10.568726 9.404138 4.084386 5.635149 39 H 13.380169 12.647088 11.561563 5.835098 3.495199 40 H 12.712334 11.314416 10.592544 4.873434 3.505431 41 H 10.262077 8.906343 8.157691 2.492842 5.657853 42 H 4.222086 2.512892 2.059075 4.777402 12.007850 43 H 3.984946 3.238972 2.079209 4.514090 11.789216 11 12 13 14 15 11 C 0.000000 12 C 2.095260 0.000000 13 C 3.485655 2.531149 0.000000 14 C 4.367291 3.294435 1.560817 0.000000 15 C 4.263456 3.836071 2.587674 1.576544 0.000000 16 C 4.429672 4.034884 3.615273 2.573936 1.401090 17 C 4.959453 5.054164 4.766772 3.848675 2.402283 18 C 5.371682 5.819615 5.159023 4.386523 2.809989 19 C 5.215096 5.673939 4.501798 3.897796 2.447001 20 C 4.653363 4.743179 3.219361 2.615228 1.400731 21 C 5.723467 4.661867 2.496916 1.483954 2.464318 22 C 6.860237 5.510483 3.553952 2.576929 3.661756 23 C 8.825066 7.140160 5.611871 4.747443 5.897562 24 C 9.046972 7.585462 5.664784 4.810649 5.821333 25 C 10.417517 9.013848 6.988795 6.185375 7.104231 26 C 11.510165 9.966485 8.104057 7.318610 8.311671 27 C 12.784472 11.294678 9.345056 8.583780 9.515008 28 C 13.070634 11.752467 9.613165 8.873609 9.675614 29 C 12.126550 10.964237 8.700368 7.971884 8.666940 30 C 10.779596 9.593431 7.356327 6.595151 7.331822 31 C 14.448945 13.163053 10.988993 10.271568 11.033730 32 H 1.081178 3.138440 4.473678 5.327426 5.021260 33 H 3.154640 1.079298 2.857371 3.394998 4.218735 34 H 4.565439 3.801229 3.843754 2.792579 2.179840 35 H 6.156300 6.772581 6.232756 5.471935 3.895863 36 H 6.019619 5.281772 2.905761 2.196820 2.701234 37 H 9.638488 7.846659 6.520571 5.692705 6.858663 38 H 11.466195 9.788297 8.142176 7.360944 8.442929 39 H 13.638118 12.066195 10.219351 9.466534 10.441505 40 H 12.530231 11.515022 9.157374 8.467229 9.040807 41 H 10.098274 9.074054 6.735298 5.993450 6.605314 42 H 3.760873 3.342603 1.086262 2.187485 2.852773 43 H 4.110889 2.770589 1.091299 2.163587 3.517394 16 17 18 19 20 16 C 0.000000 17 C 1.389289 0.000000 18 C 2.439775 1.398256 0.000000 19 C 2.817757 2.405546 1.390556 0.000000 20 C 2.397200 2.721399 2.370776 1.372806 0.000000 21 C 3.580141 4.718793 5.032608 4.332279 3.046478 22 C 4.540499 5.717250 6.150479 5.557634 4.345787 23 C 6.492397 7.691615 8.303798 7.872215 6.722659 24 C 6.611455 7.705993 8.088423 7.484420 6.373171 25 C 7.926750 8.935293 9.200296 8.532015 7.495994 26 C 9.043451 10.088110 10.447842 9.850981 8.806367 27 C 10.277986 11.262210 11.533017 10.889589 9.899490 28 C 10.527803 11.413611 11.515115 10.773794 9.863218 29 C 9.592791 10.415214 10.401748 9.587153 8.718253 30 C 8.261534 9.138806 9.191438 8.397543 7.462098 31 C 11.892872 12.732539 12.774119 12.011130 11.151635 32 H 5.093440 5.372557 5.642342 5.552136 5.219791 33 H 4.351227 5.510655 6.421505 6.326978 5.312044 34 H 1.082292 2.134206 3.405714 3.899071 3.399158 35 H 3.402495 2.138955 1.089772 2.181415 3.379455 36 H 3.978284 4.900685 4.906961 3.967674 2.743455 37 H 7.349099 8.554189 9.244824 8.884220 7.749331 38 H 9.076810 10.187364 10.683908 10.178967 9.093663 39 H 11.152178 12.160249 12.492124 11.892689 10.891540 40 H 10.013760 10.741124 10.588949 9.706944 8.927424 41 H 7.607585 8.416897 8.355388 7.486386 6.590359 42 H 4.081643 5.047126 5.144323 4.238807 2.984272 43 H 4.478819 5.721767 6.197211 5.546921 4.228030 21 22 23 24 25 21 C 0.000000 22 C 1.382047 0.000000 23 C 3.801729 2.435028 0.000000 24 C 3.539634 2.235281 1.410013 0.000000 25 C 4.823761 3.621995 2.563221 1.475512 0.000000 26 C 6.042400 4.747029 3.025456 2.513521 1.405668 27 C 7.246256 6.009134 4.413596 3.786216 2.427979 28 C 7.445562 6.357998 5.231504 4.277098 2.801747 29 C 6.502098 5.575665 4.986886 3.768932 2.428221 30 C 5.132325 4.188779 3.810720 2.488239 1.406011 31 C 8.828907 7.775009 6.638348 5.709567 4.234237 32 H 6.660068 7.849973 9.871781 10.051413 11.404227 33 H 4.655246 5.253586 6.567029 7.184854 8.631451 34 H 3.889867 4.624100 6.278980 6.626629 8.004388 35 H 6.073358 7.152960 9.256483 9.012491 10.067496 36 H 1.083697 2.087550 4.467995 3.877623 4.942484 37 H 4.847416 3.497146 1.080666 2.242681 2.948259 38 H 6.222216 4.859337 2.717204 2.751172 2.170626 39 H 8.177799 6.894369 5.063111 4.659833 3.409922 40 H 6.983841 6.217047 5.931752 4.635686 3.410783 41 H 4.510529 3.807427 4.091014 2.682714 2.154328 42 H 2.709184 3.890255 6.097056 5.908061 7.107508 43 H 2.753569 3.445249 5.169773 5.341569 6.657785 26 27 28 29 30 26 C 0.000000 27 C 1.388971 0.000000 28 C 2.416231 1.405105 0.000000 29 C 2.799573 2.436312 1.406132 0.000000 30 C 2.424309 2.798242 2.415334 1.387724 0.000000 31 C 3.725325 2.456594 1.432490 2.457500 3.724472 32 H 12.527375 13.786793 14.027037 13.040558 11.706440 33 H 9.469685 10.824662 11.397463 10.719742 9.351311 34 H 9.005267 10.293829 10.683696 9.862820 8.512816 35 H 11.311081 12.353810 12.286308 11.156945 9.997874 36 H 6.272145 7.350570 7.344321 6.252024 4.947714 37 H 2.888293 4.224223 5.277326 5.318972 4.329315 38 H 1.083187 2.130258 3.389720 3.882627 3.414308 39 H 2.148427 1.083504 2.162488 3.418296 3.881741 40 H 3.883265 3.418105 2.163241 1.083700 2.148412 41 H 3.403825 3.881152 3.398920 2.144560 1.082938 42 H 8.309991 9.465689 9.582492 8.566178 7.275385 43 H 7.665175 8.918559 9.282265 8.476417 7.149637 31 32 33 34 35 31 C 0.000000 32 H 15.392540 0.000000 33 H 12.817772 4.169459 0.000000 34 H 12.074972 5.301171 3.894828 0.000000 35 H 13.504608 6.282759 7.398145 4.267443 0.000000 36 H 8.665697 6.864780 5.442565 4.524726 5.897965 37 H 6.611354 10.699587 7.168159 7.027475 10.182193 38 H 4.584853 12.511002 9.189241 8.910360 11.572717 39 H 2.680895 14.658655 11.530376 11.099450 13.313930 40 H 2.681481 13.396222 11.356612 10.384009 11.289109 41 H 4.599188 10.980397 8.943960 7.973727 9.148189 42 H 10.909323 4.605066 3.837379 4.543769 6.182683 43 H 10.659219 5.137754 2.765801 4.527950 7.278840 36 37 38 39 40 36 H 0.000000 37 H 5.545597 0.000000 38 H 6.623814 2.214793 0.000000 39 H 8.348767 4.661934 2.450231 0.000000 40 H 6.576883 6.343479 4.966290 4.313857 0.000000 41 H 4.146212 4.818671 4.310063 4.964655 2.474431 42 H 2.694179 7.068632 8.478212 10.393946 8.907088 43 H 3.302093 5.998329 7.625783 9.735994 9.010792 41 42 43 41 H 0.000000 42 H 6.546666 0.000000 43 H 6.649696 1.778664 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3092748 0.0577768 0.0545833 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2786.5365894201 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.06D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.034170 -0.008108 0.002726 Rot= 0.999999 0.000010 -0.000241 -0.001585 Ang= 0.18 deg. B after Tr= 0.009227 -0.014760 0.007321 Rot= 1.000000 0.000538 -0.000376 -0.000313 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37999443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 405. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2878 1392. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 405. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3226 1101. Error on total polarization charges = 0.01055 SCF Done: E(RB3LYP) = -1754.75246776 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000841632 -0.001004193 -0.000893305 2 9 0.000564925 0.000933838 0.000749903 3 9 0.000599530 -0.001712939 0.001449258 4 8 0.001209001 -0.001360852 -0.000383381 5 1 -0.001261716 0.000162318 -0.000472498 6 7 -0.000771294 0.001346174 0.001158931 7 7 -0.000773925 -0.001459045 -0.000772744 8 7 -0.000345683 0.000721396 0.002713345 9 7 -0.000450099 -0.000464113 0.000826712 10 7 0.000192791 0.000050136 -0.000715373 11 6 0.001235845 0.000684743 -0.001881301 12 6 0.000323055 -0.000664170 -0.000538089 13 6 -0.000203375 -0.000259068 -0.001220703 14 6 -0.000041405 0.001728391 -0.001171819 15 6 0.000363057 0.000171031 0.001073698 16 6 -0.000620638 -0.000152596 0.000358023 17 6 -0.000427075 -0.000284913 -0.000596230 18 6 -0.000329693 0.000570011 -0.000394922 19 6 -0.000707773 -0.002652813 -0.000428223 20 6 0.001441608 0.000262657 0.000019543 21 6 0.000004135 0.000871584 0.000464842 22 6 0.001059970 0.001053802 -0.000242686 23 6 0.000947233 0.000103446 0.001446039 24 6 -0.000702483 0.000276789 -0.000737396 25 6 0.000077709 -0.000424217 -0.000259257 26 6 -0.000104626 0.000843791 0.000136763 27 6 0.000127232 0.000319920 -0.000682038 28 6 -0.000081637 0.000593655 0.000225799 29 6 0.000149290 -0.000987750 -0.000175838 30 6 -0.000023332 0.000086210 0.000137067 31 6 -0.000302941 -0.000293910 0.001138945 32 1 0.000107343 0.000095162 -0.000314279 33 1 -0.000124877 -0.000272551 0.000052629 34 1 0.000267195 -0.000051086 -0.000547379 35 1 0.000038626 0.000099100 -0.000006120 36 1 -0.000225191 0.000657497 -0.000355398 37 1 -0.000102510 0.000041983 0.000319955 38 1 0.000107628 -0.000386927 -0.000162577 39 1 -0.000069146 -0.000014636 0.000329067 40 1 -0.000073530 0.000199832 0.000222956 41 1 0.000097539 -0.000086190 -0.000329069 42 1 -0.000287561 0.000905658 -0.000144665 43 1 -0.000041566 -0.000247154 0.000601816 ------------------------------------------------------------------- Cartesian Forces: Max 0.002713345 RMS 0.000747328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005033439 RMS 0.000781652 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -3.62D-04 DEPred=-9.94D-04 R= 3.64D-01 Trust test= 3.64D-01 RLast= 1.87D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00843 0.01014 0.01072 0.01079 Eigenvalues --- 0.01349 0.01402 0.01486 0.01499 0.01606 Eigenvalues --- 0.01649 0.01679 0.01733 0.01758 0.01878 Eigenvalues --- 0.01968 0.02020 0.02021 0.02058 0.02085 Eigenvalues --- 0.02093 0.02129 0.02129 0.02134 0.02162 Eigenvalues --- 0.02162 0.02165 0.02172 0.02173 0.02238 Eigenvalues --- 0.02247 0.02259 0.02397 0.02402 0.02450 Eigenvalues --- 0.02490 0.03216 0.04321 0.05459 0.06690 Eigenvalues --- 0.07217 0.07359 0.09475 0.11368 0.12862 Eigenvalues --- 0.15990 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16012 0.16134 Eigenvalues --- 0.16251 0.17115 0.19334 0.22002 0.22139 Eigenvalues --- 0.22142 0.22981 0.23481 0.23582 0.23679 Eigenvalues --- 0.23843 0.24082 0.24688 0.24975 0.24977 Eigenvalues --- 0.24994 0.24998 0.24999 0.25000 0.25177 Eigenvalues --- 0.25737 0.26394 0.26623 0.27450 0.33107 Eigenvalues --- 0.34338 0.34534 0.34987 0.34993 0.35073 Eigenvalues --- 0.35233 0.35365 0.35392 0.35432 0.35549 Eigenvalues --- 0.35628 0.35810 0.35877 0.35945 0.38526 Eigenvalues --- 0.38905 0.40570 0.41123 0.41186 0.41903 Eigenvalues --- 0.42597 0.43590 0.44461 0.44783 0.45010 Eigenvalues --- 0.45666 0.46075 0.46144 0.46702 0.47687 Eigenvalues --- 0.47892 0.49573 0.50326 0.51053 0.51219 Eigenvalues --- 0.52477 0.53170 0.53372 0.54490 0.55713 Eigenvalues --- 0.58406 0.62067 1.25669 RFO step: Lambda=-2.44056544D-04 EMin= 2.30443755D-03 Quartic linear search produced a step of -0.32611. Iteration 1 RMS(Cart)= 0.03222773 RMS(Int)= 0.00020522 Iteration 2 RMS(Cart)= 0.00037169 RMS(Int)= 0.00001506 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37528 0.00112 0.00390 -0.00117 0.00273 3.37801 R2 3.19396 0.00130 0.00699 -0.00387 0.00311 3.19707 R3 2.56967 -0.00128 -0.00394 0.00222 -0.00172 2.56795 R4 2.61857 0.00038 -0.00705 0.00750 0.00045 2.61902 R5 1.82940 0.00121 0.00099 0.00075 0.00174 1.83114 R6 2.67681 0.00125 0.00387 -0.00251 0.00135 2.67816 R7 2.57973 -0.00034 0.00014 -0.00065 -0.00051 2.57922 R8 2.50470 0.00021 -0.00086 0.00024 -0.00062 2.50408 R9 2.57596 0.00104 0.00125 -0.00053 0.00072 2.57668 R10 2.50249 0.00005 -0.00040 0.00041 0.00001 2.50249 R11 2.55252 0.00043 0.00117 -0.00009 0.00108 2.55360 R12 2.74262 -0.00060 -0.00155 0.00039 -0.00116 2.74146 R13 2.54542 0.00034 -0.00273 0.00326 0.00053 2.54596 R14 2.53727 -0.00066 0.00287 -0.00340 -0.00053 2.53674 R15 2.20000 -0.00068 -0.00016 -0.00026 -0.00041 2.19958 R16 2.04313 0.00034 0.00030 0.00017 0.00047 2.04360 R17 2.03958 0.00027 0.00033 0.00020 0.00053 2.04011 R18 2.94952 -0.00068 -0.00210 0.00105 -0.00105 2.94846 R19 2.05274 0.00079 0.00073 0.00065 0.00139 2.05412 R20 2.06226 0.00051 0.00061 0.00059 0.00121 2.06346 R21 2.97924 -0.00318 0.00091 -0.00833 -0.00742 2.97182 R22 2.80427 0.00118 -0.00083 0.00307 0.00224 2.80651 R23 2.64768 0.00052 -0.00032 0.00131 0.00101 2.64868 R24 2.64700 -0.00325 -0.00030 -0.00405 -0.00436 2.64264 R25 2.62538 0.00050 0.00062 0.00019 0.00084 2.62622 R26 2.04524 0.00005 0.00019 -0.00002 0.00018 2.04541 R27 2.64232 -0.00023 0.00261 -0.00343 -0.00081 2.64151 R28 2.62777 -0.00051 -0.00630 0.00544 -0.00089 2.62688 R29 2.05937 0.00002 -0.00059 0.00064 0.00005 2.05942 R30 2.59423 -0.00027 -0.00333 0.00301 -0.00035 2.59388 R31 2.61169 0.00052 0.00203 -0.00109 0.00093 2.61262 R32 2.04789 0.00061 0.00022 0.00062 0.00084 2.04873 R33 2.66454 -0.00026 -0.00489 0.00430 -0.00059 2.66395 R34 2.04216 0.00016 -0.00003 0.00039 0.00036 2.04253 R35 2.78831 -0.00018 0.00033 -0.00062 -0.00029 2.78803 R36 2.65633 -0.00030 -0.00008 -0.00042 -0.00050 2.65583 R37 2.65698 -0.00015 0.00030 -0.00079 -0.00049 2.65649 R38 2.62478 0.00007 -0.00052 0.00083 0.00032 2.62509 R39 2.04693 0.00041 0.00056 0.00034 0.00090 2.04783 R40 2.65526 -0.00019 0.00038 -0.00087 -0.00049 2.65477 R41 2.04753 0.00026 0.00035 0.00023 0.00058 2.04811 R42 2.65721 -0.00020 -0.00015 -0.00024 -0.00039 2.65681 R43 2.70701 0.00033 -0.00015 0.00089 0.00074 2.70775 R44 2.62242 0.00022 -0.00017 0.00076 0.00059 2.62301 R45 2.04790 0.00024 0.00040 0.00010 0.00050 2.04839 R46 2.04646 0.00021 0.00010 0.00041 0.00051 2.04697 A1 1.55133 -0.00004 -0.00161 0.00234 0.00068 1.55201 A2 1.91598 -0.00072 -0.00281 -0.00126 -0.00407 1.91191 A3 1.78515 0.00154 0.00269 -0.00050 0.00219 1.78734 A4 1.78121 0.00157 0.00297 -0.00065 0.00230 1.78352 A5 1.91468 -0.00111 -0.00210 0.00040 -0.00170 1.91298 A6 2.11406 0.00022 -0.00050 0.00006 -0.00043 2.11363 A7 2.25425 0.00088 0.00253 -0.00049 0.00205 2.25631 A8 1.96205 0.00064 -0.00019 0.00234 0.00212 1.96417 A9 2.01553 -0.00168 -0.00320 0.00076 -0.00245 2.01308 A10 2.14837 0.00079 0.00135 -0.00024 0.00110 2.14947 A11 2.11922 0.00089 0.00187 -0.00045 0.00141 2.12062 A12 1.92818 -0.00031 -0.00036 0.00003 -0.00034 1.92784 A13 2.21482 0.00007 0.00045 -0.00107 -0.00062 2.21420 A14 2.14018 0.00024 -0.00008 0.00105 0.00096 2.14114 A15 1.96506 0.00021 0.00102 0.00025 0.00127 1.96633 A16 1.87799 -0.00013 -0.00050 -0.00204 -0.00254 1.87546 A17 1.90058 0.00034 0.00226 0.00120 0.00346 1.90404 A18 1.92276 -0.00044 -0.00149 -0.00244 -0.00393 1.91883 A19 1.88536 -0.00018 -0.00108 0.00129 0.00021 1.88557 A20 1.91173 0.00022 -0.00020 0.00184 0.00164 1.91338 A21 1.82706 0.00035 0.00087 0.00349 0.00439 1.83145 A22 1.95240 0.00030 -0.00087 0.00243 0.00157 1.95398 A23 1.95187 0.00103 0.00214 0.00481 0.00697 1.95885 A24 1.93966 -0.00068 -0.00342 -0.00235 -0.00580 1.93386 A25 1.92261 -0.00020 0.00327 -0.00489 -0.00165 1.92096 A26 1.87136 -0.00077 -0.00191 -0.00349 -0.00544 1.86591 A27 2.08598 0.00392 0.00274 0.00569 0.00842 2.09440 A28 2.14309 -0.00503 -0.00647 -0.00430 -0.01078 2.13232 A29 2.05337 0.00110 0.00349 -0.00143 0.00210 2.05546 A30 2.07413 -0.00078 0.00205 -0.00332 -0.00120 2.07292 A31 2.13326 0.00064 -0.00120 0.00290 0.00168 2.13494 A32 2.07520 0.00014 -0.00110 0.00036 -0.00077 2.07443 A33 2.06088 0.00042 0.00126 -0.00017 0.00107 2.06195 A34 2.08953 -0.00037 0.00052 -0.00197 -0.00146 2.08807 A35 2.13186 -0.00005 -0.00178 0.00203 0.00030 2.13216 A36 2.08065 -0.00071 -0.00812 0.00600 -0.00212 2.07853 A37 2.06011 0.00045 0.00476 -0.00340 0.00137 2.06148 A38 2.14151 0.00025 0.00324 -0.00256 0.00069 2.14220 A39 2.06244 0.00104 0.01677 -0.01327 0.00344 2.06588 A40 2.04783 -0.00262 0.00434 -0.00924 -0.00489 2.04294 A41 2.07310 0.00325 0.00856 -0.00070 0.00787 2.08097 A42 2.16126 -0.00061 -0.01286 0.01021 -0.00269 2.15857 A43 2.23497 0.00205 0.00183 0.00297 0.00480 2.23977 A44 2.03831 -0.00139 0.00015 -0.00387 -0.00372 2.03460 A45 2.00989 -0.00066 -0.00198 0.00091 -0.00107 2.00881 A46 1.96324 -0.00065 0.00055 -0.00282 -0.00230 1.96093 A47 2.19153 0.00138 -0.00005 0.00334 0.00329 2.19482 A48 2.12708 -0.00072 -0.00044 -0.00025 -0.00068 2.12640 A49 1.95462 -0.00026 -0.00060 -0.00035 -0.00100 1.95362 A50 2.09560 0.00043 0.00030 0.00165 0.00194 2.09754 A51 2.23294 -0.00017 0.00028 -0.00124 -0.00096 2.23198 A52 1.99341 0.00031 0.00185 -0.00129 0.00053 1.99394 A53 2.10269 -0.00041 -0.00268 0.00167 -0.00101 2.10168 A54 2.18701 0.00011 0.00085 -0.00032 0.00054 2.18754 A55 2.11982 0.00044 0.00039 0.00129 0.00168 2.12150 A56 2.08406 -0.00019 0.00041 -0.00111 -0.00070 2.08336 A57 2.07930 -0.00025 -0.00080 -0.00018 -0.00098 2.07832 A58 2.10552 0.00017 0.00052 0.00010 0.00062 2.10614 A59 2.10956 -0.00020 -0.00089 -0.00007 -0.00096 2.10860 A60 2.06809 0.00004 0.00036 -0.00003 0.00034 2.06843 A61 2.08936 0.00027 0.00049 0.00038 0.00088 2.09024 A62 2.09730 0.00008 0.00029 0.00046 0.00075 2.09804 A63 2.09653 -0.00035 -0.00078 -0.00084 -0.00162 2.09490 A64 2.09683 -0.00052 -0.00111 -0.00076 -0.00187 2.09496 A65 2.09316 0.00007 0.00023 0.00022 0.00045 2.09361 A66 2.09319 0.00045 0.00088 0.00054 0.00142 2.09461 A67 2.08835 0.00036 0.00076 0.00063 0.00140 2.08974 A68 2.09598 -0.00038 -0.00083 -0.00091 -0.00174 2.09423 A69 2.09886 0.00002 0.00007 0.00028 0.00035 2.09921 A70 2.10700 -0.00003 0.00013 -0.00018 -0.00004 2.10696 A71 2.08264 -0.00028 -0.00105 -0.00045 -0.00150 2.08114 A72 2.09354 0.00031 0.00092 0.00062 0.00155 2.09509 A73 3.13476 0.00064 0.00376 0.01769 0.02145 3.15621 A74 3.14075 0.00004 0.00031 0.00103 0.00134 3.14209 D1 0.00669 -0.00057 -0.00648 -0.01313 -0.01960 -0.01291 D2 3.09323 -0.00037 -0.00526 -0.00770 -0.01296 3.08027 D3 -0.01284 0.00061 0.00688 0.01381 0.02071 0.00787 D4 3.13518 0.00012 0.00042 0.00445 0.00486 3.14005 D5 -2.93747 0.00059 0.00304 0.01078 0.01382 -2.92364 D6 -0.83525 0.00014 -0.00101 0.01142 0.01041 -0.82484 D7 1.26427 0.00008 -0.00258 0.01199 0.00940 1.27367 D8 0.00654 -0.00033 -0.00217 -0.00529 -0.00746 -0.00092 D9 3.13617 0.00001 -0.00027 0.00124 0.00097 3.13713 D10 -0.00486 0.00011 0.00046 0.00142 0.00187 -0.00299 D11 3.13945 0.00005 -0.00037 0.00058 0.00022 3.13967 D12 0.00189 -0.00030 -0.00240 -0.00537 -0.00777 -0.00588 D13 -3.12025 -0.00021 -0.00001 -0.00423 -0.00423 -3.12448 D14 -0.00532 0.00040 0.00287 0.00669 0.00957 0.00425 D15 -3.13517 0.00006 0.00101 0.00028 0.00129 -3.13387 D16 0.00204 0.00012 0.00125 0.00256 0.00381 0.00585 D17 3.14104 0.00018 0.00203 0.00335 0.00538 -3.13676 D18 3.12216 0.00001 -0.00145 0.00130 -0.00015 3.12201 D19 -0.02202 0.00007 -0.00067 0.00209 0.00142 -0.02060 D20 1.79917 -0.00035 -0.00105 -0.00749 -0.00854 1.79063 D21 -0.32282 0.00016 0.00051 -0.00320 -0.00270 -0.32552 D22 -2.39354 -0.00022 -0.00022 -0.00490 -0.00512 -2.39866 D23 -1.31881 -0.00021 0.00194 -0.00611 -0.00418 -1.32298 D24 2.84238 0.00030 0.00350 -0.00182 0.00167 2.84405 D25 0.77167 -0.00008 0.00277 -0.00352 -0.00075 0.77092 D26 0.00171 0.00036 0.00419 0.00866 0.01283 0.01454 D27 -3.08715 0.00009 0.00301 0.00333 0.00634 -3.08081 D28 -0.01180 0.00011 0.00113 0.00202 0.00315 -0.00865 D29 -3.14025 -0.00007 -0.00131 -0.00237 -0.00369 3.13925 D30 1.12472 -0.00009 0.00197 0.00581 0.00778 1.13250 D31 -0.98596 -0.00029 0.00430 0.00204 0.00636 -0.97960 D32 -3.05742 0.00122 0.00676 0.01100 0.01776 -3.03966 D33 -3.06211 -0.00042 0.00098 0.00170 0.00269 -3.05942 D34 1.11040 -0.00062 0.00332 -0.00207 0.00126 1.11166 D35 -0.96107 0.00089 0.00578 0.00689 0.01266 -0.94841 D36 -0.97454 -0.00052 -0.00076 0.00329 0.00253 -0.97202 D37 -3.08522 -0.00072 0.00157 -0.00048 0.00110 -3.08412 D38 1.12650 0.00079 0.00403 0.00848 0.01250 1.13900 D39 -0.04136 0.00015 0.01465 0.00334 0.01798 -0.02338 D40 -3.14037 0.00026 0.02015 0.00462 0.02478 -3.11559 D41 1.99388 0.00034 0.01302 0.00773 0.02073 2.01461 D42 -1.10513 0.00045 0.01852 0.00902 0.02753 -1.07760 D43 -2.18727 -0.00080 0.01382 -0.00183 0.01199 -2.17528 D44 0.99690 -0.00069 0.01932 -0.00054 0.01879 1.01569 D45 0.12075 0.00030 0.00491 0.00554 0.01044 0.13120 D46 -3.02641 0.00035 0.00590 0.00784 0.01373 -3.01268 D47 -1.90336 -0.00062 0.00043 0.00137 0.00181 -1.90155 D48 1.23266 -0.00058 0.00141 0.00367 0.00510 1.23776 D49 2.26699 0.00080 0.00387 0.00922 0.01308 2.28007 D50 -0.88017 0.00085 0.00486 0.01152 0.01637 -0.86380 D51 -3.11715 0.00016 0.00176 0.00270 0.00449 -3.11267 D52 -0.01322 -0.00012 -0.00458 0.00083 -0.00374 -0.01696 D53 -0.01597 -0.00010 -0.00379 0.00139 -0.00234 -0.01831 D54 3.08797 -0.00037 -0.01014 -0.00048 -0.01057 3.07740 D55 0.06081 -0.00041 -0.00111 -0.00919 -0.01028 0.05053 D56 -3.12932 0.00008 0.00006 -0.00251 -0.00242 -3.13175 D57 -3.03895 -0.00037 0.00430 -0.00809 -0.00378 -3.04273 D58 0.05410 0.00012 0.00548 -0.00141 0.00408 0.05818 D59 3.14103 -0.00001 -0.00159 0.00395 0.00238 -3.13978 D60 -0.04638 0.00001 -0.00132 0.00123 -0.00005 -0.04643 D61 0.03582 0.00024 0.00454 0.00570 0.01027 0.04609 D62 3.13160 0.00026 0.00482 0.00298 0.00783 3.13943 D63 -3.11483 0.00003 0.00426 -0.00600 -0.00171 -3.11653 D64 0.07154 0.00002 0.00664 -0.00694 -0.00028 0.07126 D65 0.07331 -0.00001 0.00396 -0.00328 0.00070 0.07401 D66 -3.02351 -0.00002 0.00634 -0.00422 0.00212 -3.02139 D67 -0.03541 0.00002 -0.00217 0.00308 0.00091 -0.03450 D68 3.05923 0.00004 -0.00464 0.00405 -0.00058 3.05865 D69 3.06445 0.00027 -0.00143 0.00572 0.00433 3.06878 D70 -0.02795 -0.00007 -0.00250 -0.00083 -0.00335 -0.03130 D71 0.06980 -0.00007 -0.00079 -0.00125 -0.00203 0.06777 D72 -3.13170 0.00015 0.00056 0.00460 0.00517 -3.12653 D73 -3.06630 -0.00012 -0.00176 -0.00350 -0.00527 -3.07156 D74 0.01539 0.00011 -0.00041 0.00235 0.00193 0.01732 D75 0.01707 -0.00056 -0.00623 -0.01235 -0.01857 -0.00150 D76 -3.13840 -0.00037 -0.00366 -0.00770 -0.01136 3.13343 D77 -3.13158 -0.00002 0.00086 -0.00206 -0.00119 -3.13277 D78 -0.00387 0.00016 0.00343 0.00259 0.00602 0.00215 D79 -3.08729 0.00011 0.00287 0.00158 0.00445 -3.08284 D80 0.05432 0.00010 0.00277 0.00117 0.00394 0.05826 D81 0.06899 -0.00009 0.00013 -0.00332 -0.00319 0.06581 D82 -3.07258 -0.00011 0.00003 -0.00373 -0.00370 -3.07628 D83 -3.13978 0.00000 0.00012 -0.00002 0.00010 -3.13968 D84 0.00618 0.00001 0.00039 0.00005 0.00044 0.00662 D85 0.00180 0.00002 0.00023 0.00039 0.00061 0.00241 D86 -3.13543 0.00003 0.00049 0.00046 0.00095 -3.13448 D87 3.13989 0.00000 -0.00001 -0.00004 -0.00005 3.13983 D88 -0.00033 0.00000 -0.00024 0.00020 -0.00004 -0.00037 D89 -0.00169 -0.00001 -0.00011 -0.00044 -0.00055 -0.00224 D90 3.14128 -0.00001 -0.00034 -0.00020 -0.00054 3.14074 D91 -0.00064 -0.00001 -0.00015 -0.00003 -0.00018 -0.00082 D92 -3.14086 -0.00000 0.00001 -0.00002 -0.00001 -3.14087 D93 3.13669 -0.00002 -0.00041 -0.00010 -0.00051 3.13617 D94 -0.00353 -0.00001 -0.00026 -0.00009 -0.00035 -0.00388 D95 -0.00064 -0.00001 -0.00004 -0.00028 -0.00032 -0.00096 D96 3.14132 -0.00001 0.00004 -0.00018 -0.00014 3.14118 D97 3.13957 -0.00001 -0.00020 -0.00029 -0.00049 3.13909 D98 -0.00165 -0.00001 -0.00011 -0.00019 -0.00030 -0.00195 D99 0.00075 0.00001 0.00015 0.00022 0.00038 0.00113 D100 -3.14121 0.00000 0.00005 0.00012 0.00017 -3.14104 D101 -3.14121 0.00001 0.00007 0.00013 0.00019 -3.14102 D102 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 D103 0.00043 -0.00000 -0.00007 0.00014 0.00006 0.00049 D104 3.14064 -0.00000 0.00015 -0.00010 0.00005 3.14068 D105 -3.14079 0.00001 0.00003 0.00024 0.00027 -3.14052 D106 -0.00059 0.00001 0.00025 0.00000 0.00025 -0.00033 Item Value Threshold Converged? Maximum Force 0.005033 0.000002 NO RMS Force 0.000782 0.000001 NO Maximum Displacement 0.121118 0.000006 NO RMS Displacement 0.032226 0.000004 NO Predicted change in Energy=-2.260629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174379 5.326751 7.735288 2 9 0 -0.365653 7.459546 1.375371 3 9 0 2.925822 10.166388 4.794016 4 8 0 2.662874 5.916395 5.004495 5 1 0 1.714673 5.720289 4.966941 6 7 0 5.258496 6.060665 1.661844 7 7 0 4.965470 8.137077 2.537267 8 7 0 4.755736 7.180355 3.485890 9 7 0 1.847082 7.714337 8.752471 10 7 0 -0.050735 9.172397 15.992170 11 6 0 5.265174 7.412022 1.470429 12 6 0 4.931186 5.956011 2.941616 13 6 0 4.373588 7.537729 4.838971 14 6 0 2.853517 7.316566 5.112618 15 6 0 1.977978 8.110975 4.075569 16 6 0 1.160577 7.418031 3.172115 17 6 0 0.424204 8.144142 2.243743 18 6 0 0.430641 9.541713 2.217802 19 6 0 1.265350 10.230048 3.090609 20 6 0 2.023493 9.505102 3.975911 21 6 0 2.498538 7.829621 6.460360 22 6 0 2.165667 7.108545 7.592024 23 6 0 1.766286 5.488021 9.369209 24 6 0 1.628829 6.839253 9.746751 25 6 0 1.270387 7.316009 11.096162 26 6 0 1.104983 6.425625 12.170878 27 6 0 0.765076 6.894352 13.433601 28 6 0 0.585296 8.272133 13.640946 29 6 0 0.750395 9.171828 12.573278 30 6 0 1.089909 8.692757 11.315555 31 6 0 0.234154 8.760093 14.941615 32 1 0 5.499977 7.873758 0.521138 33 1 0 4.812209 5.044190 3.507228 34 1 0 1.114736 6.336958 3.144902 35 1 0 -0.256692 10.045916 1.538819 36 1 0 2.499117 8.906578 6.584974 37 1 0 1.634133 4.609961 9.985488 38 1 0 1.243702 5.359515 12.034890 39 1 0 0.640066 6.201052 14.257227 40 1 0 0.612014 10.234819 12.734142 41 1 0 1.217526 9.381429 10.489248 42 1 0 4.627887 8.584576 4.983893 43 1 0 4.936951 6.922471 5.543534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.172804 0.000000 3 F 5.712953 5.463326 0.000000 4 O 2.836113 4.972306 4.263318 0.000000 5 H 2.833716 4.500238 4.611353 0.968996 0.000000 6 N 6.851068 5.802584 5.666465 4.234546 4.857798 7 N 6.535100 5.498174 3.656662 4.039875 4.723542 8 N 5.306283 5.546247 3.738472 2.878164 3.684205 9 N 2.615789 7.706019 4.779707 4.236206 4.280654 10 N 9.376366 14.720185 11.629555 11.776852 11.687146 11 C 7.290392 5.631829 4.909718 4.636646 5.262472 12 C 5.565541 5.724529 5.017982 3.066313 3.808341 13 C 4.256007 5.870523 3.001316 2.362766 3.223242 14 C 3.361397 4.934624 2.868487 1.417221 1.966287 15 C 4.602610 3.634286 2.374720 2.479550 2.565005 16 C 5.120917 2.357836 3.646932 2.805249 2.531946 17 C 6.415440 1.358902 4.105053 4.194789 3.867322 18 C 7.158854 2.383106 3.640471 5.088365 4.879527 19 C 6.814815 3.643885 2.379667 4.921752 4.905144 20 C 5.622659 4.081069 1.385926 3.787560 3.924579 21 C 2.827522 5.847876 2.901680 2.409769 2.700745 22 C 1.787566 6.721425 4.213916 2.892014 3.003616 23 C 1.691818 8.504911 6.645602 4.476394 4.408693 24 C 2.575125 8.628019 6.105865 4.940638 4.909789 25 C 4.008718 9.858550 7.112114 6.403620 6.349099 26 C 4.693143 10.944164 8.469171 7.351421 7.264016 27 C 6.075712 12.124310 9.487753 8.695278 8.600261 28 C 6.788023 12.329190 9.345289 9.189892 9.111847 29 C 6.341806 11.382908 8.138706 8.458245 8.408288 30 C 5.032334 10.121597 6.933443 7.071908 7.037812 31 C 8.214832 13.641634 10.592285 10.617517 10.532164 32 H 8.342110 5.941961 5.489982 5.655166 6.223432 33 H 4.991441 6.098279 5.608136 2.760831 3.490358 34 H 4.818195 2.565734 4.545783 2.455950 2.014952 35 H 8.159464 2.593819 4.554033 6.130883 5.860832 36 H 3.774101 6.118887 2.230858 3.386137 3.658663 37 H 2.422613 9.287271 7.713217 5.251226 5.140538 38 H 4.399296 10.982964 8.852446 7.193790 7.092804 39 H 6.756790 12.982199 10.511942 9.475539 9.364579 40 H 7.177650 11.733697 8.270670 9.088579 9.051312 41 H 4.994024 9.447901 5.997508 6.646654 6.644319 42 H 4.919685 6.262792 2.331353 3.313743 4.085491 43 H 3.870647 6.766064 3.889654 2.544440 3.487230 6 7 8 9 10 6 N 0.000000 7 N 2.272382 0.000000 8 N 2.198549 1.363521 0.000000 9 N 8.040483 6.966478 6.040057 0.000000 10 N 15.595803 14.396826 13.545385 7.625017 0.000000 11 C 1.364862 1.324263 2.091716 8.050024 15.564022 12 C 1.325104 2.218495 1.351308 6.809512 14.334631 13 C 3.613712 2.450996 1.450718 4.661535 12.109526 14 C 4.389653 3.430162 2.506638 3.797324 11.412425 15 C 4.559784 3.360380 2.988262 4.695516 12.134566 16 C 4.573434 3.923935 3.616643 5.630228 12.996110 17 C 5.296212 4.550747 4.608034 6.676291 13.795003 18 C 5.977873 4.758123 5.088271 6.931632 13.787724 19 C 5.947297 4.286910 4.651846 6.222853 13.011571 20 C 5.261587 3.549143 3.620735 5.104262 12.198507 21 C 5.811397 4.644452 3.789982 2.385678 9.957773 22 C 6.769836 5.869186 4.855302 1.347263 8.929410 23 C 8.480975 7.995480 6.812800 2.311574 7.793574 24 C 8.896426 8.049482 7.006588 1.342385 6.875301 25 C 10.319266 9.358550 8.371517 2.446248 5.400226 26 C 11.305957 10.518502 9.451277 3.727867 4.845897 27 C 12.627752 11.743839 10.722132 4.874021 3.521550 28 C 13.047156 11.937162 11.032212 5.079411 2.596780 29 C 12.209083 10.934307 10.128640 4.233859 3.511500 30 C 10.839703 9.611820 8.776634 2.846052 4.837546 31 C 14.452794 13.290649 12.416679 6.480790 1.163968 32 H 2.155650 2.102334 3.134398 9.006880 16.487865 33 H 2.153563 3.245036 2.137017 6.590466 14.020132 34 H 4.409824 4.293926 3.752928 5.820510 13.207964 35 H 6.805488 5.649030 6.093189 7.867586 14.481188 36 H 6.320649 4.801974 4.204343 2.558248 9.750268 37 H 9.193672 8.889001 7.654809 3.347062 7.728831 38 H 11.144966 10.572192 9.419938 4.084547 5.645680 39 H 13.416158 12.641787 11.572359 5.835174 3.509433 40 H 12.712558 11.284031 10.584439 4.871542 3.490376 41 H 10.260603 8.878597 8.149275 2.488359 5.651047 42 H 4.219456 2.510019 2.057230 4.763651 11.975692 43 H 3.989187 3.242486 2.081644 4.524557 11.794625 11 12 13 14 15 11 C 0.000000 12 C 2.096641 0.000000 13 C 3.486804 2.532331 0.000000 14 C 4.369295 3.298646 1.560260 0.000000 15 C 4.252169 3.827682 2.578826 1.572617 0.000000 16 C 4.443364 4.050694 3.621626 2.577186 1.401622 17 C 4.956713 5.058441 4.764513 3.849271 2.402270 18 C 5.335434 5.799661 5.141334 4.381960 2.809371 19 C 5.154110 5.632756 4.468389 3.885765 2.443043 20 C 4.600752 4.703242 3.184082 2.602063 1.398426 21 C 5.720845 4.670091 2.495980 1.485142 2.457106 22 C 6.868258 5.531973 3.555055 2.581447 3.661359 23 C 8.850690 7.179802 5.614480 4.758594 5.911626 24 C 9.058066 7.615480 5.666381 4.816936 5.822498 25 C 10.422201 9.041442 6.987951 6.189435 7.100802 26 C 11.523010 10.001982 8.104160 7.325994 8.314840 27 C 12.792042 11.327785 9.343605 8.589448 9.514414 28 C 13.067613 11.778236 9.610685 8.876391 9.667573 29 C 12.114182 10.981321 8.695822 7.970356 8.651210 30 C 10.770312 9.610829 7.352739 6.593985 7.317413 31 C 14.443037 13.188062 10.986014 10.273949 11.024212 32 H 1.081428 3.140061 4.474969 5.328780 5.009463 33 H 3.156002 1.079579 2.860710 3.402564 4.214385 34 H 4.602799 3.840799 3.864174 2.802659 2.181390 35 H 6.118258 6.753461 6.214620 5.467613 3.895234 36 H 6.003611 5.281559 2.904465 2.195808 2.683596 37 H 9.671723 7.892943 6.524038 5.705916 6.877680 38 H 11.488814 9.830614 8.143835 7.371527 8.453430 39 H 13.651384 12.104414 10.219073 9.474578 10.445285 40 H 12.509649 11.526362 9.151910 8.463343 9.019283 41 H 10.079737 9.082483 6.729457 5.987343 6.582372 42 H 3.758384 3.342490 1.086996 2.184676 2.841015 43 H 4.115528 2.775618 1.091937 2.163722 3.510410 16 17 18 19 20 16 C 0.000000 17 C 1.389733 0.000000 18 C 2.439989 1.397827 0.000000 19 C 2.815148 2.403271 1.390085 0.000000 20 C 2.397202 2.722195 2.372650 1.372621 0.000000 21 C 3.573807 4.709739 5.020633 4.317177 3.034038 22 C 4.543301 5.719201 6.149219 5.551314 4.340503 23 C 6.518880 7.721945 8.328205 7.884071 6.729840 24 C 6.616651 7.710317 8.088512 7.478892 6.369073 25 C 7.925464 8.931246 9.191530 8.519421 7.487140 26 C 9.053491 10.097761 10.451243 9.846352 8.802518 27 C 10.282448 11.264594 11.528856 10.879091 9.891790 28 C 10.519356 11.399059 11.494519 10.752000 9.848934 29 C 9.572142 10.385655 10.367012 9.555418 8.697503 30 C 8.242908 9.112734 9.161030 8.369216 7.443242 31 C 11.881941 12.714223 12.749313 11.986262 11.135683 32 H 5.105463 5.366931 5.599902 5.485102 5.165528 33 H 4.368276 5.519120 6.410029 6.296579 5.281698 34 H 1.082387 2.134206 3.405577 3.896381 3.399052 35 H 3.403247 2.139458 1.089800 2.181415 3.380997 36 H 3.956649 4.871639 4.873827 3.935015 2.718761 37 H 7.384549 8.595870 9.279414 8.902850 7.760736 38 H 9.099075 10.212359 10.701732 10.184435 9.096213 39 H 11.163856 12.171524 12.496065 11.887689 10.887427 40 H 9.983365 10.698349 10.540717 9.665640 8.901200 41 H 7.576186 8.375475 8.310337 7.447301 6.564178 42 H 4.082353 5.037197 5.117055 4.195088 2.940453 43 H 4.486669 5.722410 6.182859 5.517024 4.197101 21 22 23 24 25 21 C 0.000000 22 C 1.382541 0.000000 23 C 3.805350 2.438030 0.000000 24 C 3.540846 2.236864 1.409702 0.000000 25 C 4.823154 3.622644 2.563166 1.475360 0.000000 26 C 6.043444 4.749456 3.027502 2.514338 1.405403 27 C 7.246082 6.010952 4.415820 3.787079 2.428323 28 C 7.444268 6.359321 5.233904 4.278652 2.803471 29 C 6.498099 5.574318 4.986835 3.768529 2.428236 30 C 5.128563 4.187083 3.809997 2.487379 1.405753 31 C 8.827508 7.776557 6.641204 5.711511 4.236351 32 H 6.654693 7.854973 9.895481 10.058226 11.403141 33 H 4.672547 5.286900 6.620986 7.231031 8.677418 34 H 3.890400 4.634296 6.315632 6.640858 8.012821 35 H 6.060100 7.151032 9.283418 9.011549 10.056200 36 H 1.084142 2.087645 4.469399 3.876604 4.938674 37 H 4.851797 3.500588 1.080858 2.242045 2.947643 38 H 6.225064 4.862939 2.719460 2.752005 2.170205 39 H 8.179077 6.897531 5.066508 4.661475 3.410684 40 H 6.978846 6.215207 5.931881 4.635546 3.411142 41 H 4.503447 3.802483 4.088306 2.680136 2.153392 42 H 2.698896 3.878601 6.083453 5.892818 7.088152 43 H 2.758505 3.451225 5.171707 5.349544 6.665601 26 27 28 29 30 26 C 0.000000 27 C 1.389140 0.000000 28 C 2.416768 1.404846 0.000000 29 C 2.798088 2.434599 1.405925 0.000000 30 C 2.423158 2.797480 2.416403 1.388037 0.000000 31 C 3.726268 2.457026 1.432881 2.458669 3.726280 32 H 12.535130 13.788046 14.015782 13.019124 11.689263 33 H 9.524218 10.878201 11.444590 10.757741 9.388159 34 H 9.026417 10.309717 10.686072 9.852081 8.503527 35 H 11.313768 12.347558 12.260372 11.114744 9.961372 36 H 6.269055 7.345722 7.338390 6.244050 4.940645 37 H 2.890080 4.226485 5.279576 5.318673 4.328334 38 H 1.083663 2.131009 3.390613 3.881617 3.413444 39 H 2.149287 1.083814 2.161522 3.416631 3.881287 40 H 3.882042 3.416342 2.162209 1.083963 2.149123 41 H 3.402547 3.880654 3.400508 2.146002 1.083208 42 H 8.290034 9.443290 9.559536 8.542749 7.253890 43 H 7.671540 8.925160 9.291209 8.485527 7.158901 31 32 33 34 35 31 C 0.000000 32 H 15.377406 0.000000 33 H 12.865136 4.170876 0.000000 34 H 12.075158 5.336313 3.933680 0.000000 35 H 13.473278 6.236440 7.388210 4.268101 0.000000 36 H 8.659386 6.844120 5.453527 4.511491 5.861422 37 H 6.614131 10.731777 7.228871 7.074314 10.221108 38 H 4.586084 12.530114 9.249578 8.944490 11.592284 39 H 2.679895 14.666179 11.589116 11.123289 13.317097 40 H 2.681517 13.365038 11.389478 10.363376 11.230565 41 H 4.601810 10.953340 8.971175 7.951024 9.095330 42 H 10.885399 4.602389 3.840423 4.558060 6.153305 43 H 10.668509 5.142606 2.773092 4.550339 7.264129 36 37 38 39 40 36 H 0.000000 37 H 5.547306 0.000000 38 H 6.622635 2.216825 0.000000 39 H 8.345023 4.665565 2.451805 0.000000 40 H 6.567925 6.343410 4.965539 4.311827 0.000000 41 H 4.136582 4.816040 4.308768 4.964466 2.476786 42 H 2.683059 7.055216 8.459922 10.372012 8.883518 43 H 3.311240 5.998939 7.630244 9.742285 9.021174 41 42 43 41 H 0.000000 42 H 6.524911 0.000000 43 H 6.658880 1.780817 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3091990 0.0577947 0.0546083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1759033434 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.05D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= -0.029811 0.009533 -0.001484 Rot= 0.999999 -0.000101 0.000145 0.001217 Ang= -0.14 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. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2175. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3495 1189. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2850 1248. EnCoef did 4 forward-backward iterations EnCoef did 6 forward-backward iterations Error on total polarization charges = 0.01055 SCF Done: E(RB3LYP) = -1754.75266858 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000631740 -0.000521213 -0.000731601 2 9 0.000434537 0.000409548 0.000383161 3 9 -0.000096793 -0.000062186 0.000489804 4 8 0.000267096 -0.000620410 0.000503350 5 1 -0.000249972 0.000042967 0.000053051 6 7 0.000071883 0.000540569 0.000720329 7 7 0.000573648 -0.000685615 -0.000203898 8 7 -0.000595940 -0.000032363 0.001301535 9 7 0.000154265 0.000021719 0.000363298 10 7 0.000028057 -0.000582506 0.000021219 11 6 -0.000306223 0.000417296 -0.001117101 12 6 0.000146367 -0.000308370 -0.000296590 13 6 0.000275530 0.000024351 -0.000482690 14 6 0.000417810 0.001044505 -0.000964371 15 6 -0.000089671 -0.000816378 0.000208259 16 6 -0.000110063 0.000132965 0.000230076 17 6 -0.000374543 -0.000523957 -0.000099438 18 6 0.000005306 0.000776028 -0.000006095 19 6 0.000020300 -0.001279255 -0.000024335 20 6 -0.000089469 0.000773438 -0.000371820 21 6 -0.000469358 0.000110568 0.000584694 22 6 -0.000477262 0.000432710 -0.000026270 23 6 -0.000557065 0.000166032 0.000266940 24 6 0.000434530 0.000033935 -0.000572124 25 6 0.000062739 -0.000281169 -0.000004942 26 6 -0.000082319 0.000193083 0.000171742 27 6 0.000118658 -0.000068600 -0.000482121 28 6 -0.000058529 -0.000440249 0.000384427 29 6 0.000051320 -0.000180448 -0.000185169 30 6 -0.000115330 0.000331964 0.000281161 31 6 -0.000002948 0.001151492 -0.000243154 32 1 0.000052725 0.000038821 -0.000095651 33 1 -0.000038292 -0.000079794 0.000059343 34 1 0.000057646 -0.000076005 -0.000255510 35 1 0.000081223 0.000049489 0.000036151 36 1 0.000054650 0.000110721 -0.000039941 37 1 -0.000053882 0.000056062 0.000064330 38 1 0.000016028 -0.000121428 -0.000049830 39 1 -0.000010691 -0.000038826 0.000059475 40 1 -0.000017765 0.000089488 0.000048507 41 1 0.000023304 -0.000040834 -0.000028162 42 1 -0.000091927 -0.000043191 0.000008017 43 1 -0.000091318 -0.000144954 0.000041943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301535 RMS 0.000392951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001208702 RMS 0.000260736 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities 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 3 2 4 5 DE= -2.01D-04 DEPred=-2.26D-04 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 9.23D-02 DXNew= 4.2426D-01 2.7677D-01 Trust test= 8.88D-01 RLast= 9.23D-02 DXMaxT set to 2.77D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00790 0.01013 0.01068 0.01079 Eigenvalues --- 0.01339 0.01372 0.01462 0.01493 0.01606 Eigenvalues --- 0.01649 0.01733 0.01758 0.01827 0.01958 Eigenvalues --- 0.02019 0.02021 0.02030 0.02079 0.02085 Eigenvalues --- 0.02093 0.02122 0.02129 0.02129 0.02162 Eigenvalues --- 0.02162 0.02164 0.02166 0.02233 0.02243 Eigenvalues --- 0.02252 0.02316 0.02402 0.02440 0.02450 Eigenvalues --- 0.02565 0.03568 0.04463 0.05458 0.06688 Eigenvalues --- 0.07262 0.08011 0.09454 0.12072 0.12905 Eigenvalues --- 0.15978 0.15992 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16010 0.16075 Eigenvalues --- 0.16170 0.17019 0.19302 0.22001 0.22074 Eigenvalues --- 0.22838 0.22974 0.23481 0.23547 0.23704 Eigenvalues --- 0.23798 0.23961 0.24600 0.24960 0.24976 Eigenvalues --- 0.24986 0.24997 0.24999 0.24999 0.25304 Eigenvalues --- 0.26111 0.26400 0.27312 0.27686 0.33183 Eigenvalues --- 0.33977 0.34355 0.34778 0.34989 0.35000 Eigenvalues --- 0.35127 0.35346 0.35385 0.35402 0.35540 Eigenvalues --- 0.35622 0.35805 0.35875 0.35935 0.36922 Eigenvalues --- 0.38676 0.40557 0.41129 0.41355 0.41894 Eigenvalues --- 0.42531 0.43512 0.43985 0.44776 0.44954 Eigenvalues --- 0.45562 0.45774 0.46086 0.46143 0.47666 Eigenvalues --- 0.47970 0.48644 0.50154 0.50392 0.51366 Eigenvalues --- 0.52462 0.52851 0.53226 0.54607 0.55189 Eigenvalues --- 0.58294 0.61861 1.25598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.07490295D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.83182 0.16818 Iteration 1 RMS(Cart)= 0.00970039 RMS(Int)= 0.00014157 Iteration 2 RMS(Cart)= 0.00014609 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37801 0.00030 -0.00046 0.00187 0.00141 3.37942 R2 3.19707 0.00039 -0.00052 0.00171 0.00119 3.19826 R3 2.56795 -0.00070 0.00029 -0.00136 -0.00107 2.56688 R4 2.61902 0.00020 -0.00008 0.00115 0.00107 2.62009 R5 1.83114 0.00023 -0.00029 0.00108 0.00078 1.83192 R6 2.67816 0.00053 -0.00023 0.00123 0.00100 2.67916 R7 2.57922 -0.00008 0.00009 -0.00036 -0.00027 2.57894 R8 2.50408 0.00006 0.00010 -0.00010 -0.00000 2.50408 R9 2.57668 0.00049 -0.00012 0.00098 0.00086 2.57754 R10 2.50249 -0.00002 -0.00000 0.00002 0.00002 2.50251 R11 2.55360 0.00015 -0.00018 0.00058 0.00040 2.55400 R12 2.74146 -0.00034 0.00020 -0.00105 -0.00086 2.74060 R13 2.54596 -0.00020 -0.00009 0.00018 0.00009 2.54605 R14 2.53674 -0.00050 0.00009 -0.00116 -0.00107 2.53567 R15 2.19958 -0.00019 0.00007 -0.00028 -0.00021 2.19937 R16 2.04360 0.00011 -0.00008 0.00043 0.00035 2.04395 R17 2.04011 0.00010 -0.00009 0.00042 0.00033 2.04044 R18 2.94846 -0.00002 0.00018 -0.00047 -0.00029 2.94818 R19 2.05412 -0.00006 -0.00023 0.00058 0.00035 2.05447 R20 2.06346 0.00006 -0.00020 0.00062 0.00042 2.06388 R21 2.97182 -0.00061 0.00125 -0.00475 -0.00350 2.96831 R22 2.80651 0.00011 -0.00038 0.00157 0.00119 2.80770 R23 2.64868 0.00000 -0.00017 0.00048 0.00031 2.64899 R24 2.64264 0.00001 0.00073 -0.00160 -0.00087 2.64177 R25 2.62622 0.00007 -0.00014 0.00049 0.00035 2.62657 R26 2.04541 0.00008 -0.00003 0.00027 0.00024 2.04565 R27 2.64151 0.00022 0.00014 -0.00024 -0.00010 2.64141 R28 2.62688 -0.00061 0.00015 -0.00080 -0.00065 2.62623 R29 2.05942 -0.00005 -0.00001 -0.00002 -0.00003 2.05939 R30 2.59388 -0.00066 0.00006 -0.00080 -0.00074 2.59314 R31 2.61262 -0.00068 -0.00016 -0.00076 -0.00092 2.61170 R32 2.04873 0.00011 -0.00014 0.00029 0.00015 2.04888 R33 2.66395 -0.00007 0.00010 0.00002 0.00012 2.66407 R34 2.04253 -0.00000 -0.00006 0.00016 0.00010 2.04263 R35 2.78803 -0.00002 0.00005 -0.00020 -0.00015 2.78787 R36 2.65583 -0.00012 0.00008 -0.00041 -0.00033 2.65550 R37 2.65649 0.00023 0.00008 0.00014 0.00022 2.65671 R38 2.62509 -0.00021 -0.00005 -0.00015 -0.00020 2.62489 R39 2.04783 0.00013 -0.00015 0.00062 0.00047 2.04829 R40 2.65477 0.00015 0.00008 -0.00001 0.00007 2.65485 R41 2.04811 0.00007 -0.00010 0.00038 0.00028 2.04839 R42 2.65681 -0.00004 0.00007 -0.00023 -0.00016 2.65665 R43 2.70775 -0.00001 -0.00012 0.00031 0.00019 2.70794 R44 2.62301 -0.00020 -0.00010 -0.00003 -0.00013 2.62288 R45 2.04839 0.00010 -0.00008 0.00039 0.00031 2.04870 R46 2.04697 -0.00000 -0.00009 0.00021 0.00013 2.04709 A1 1.55201 -0.00050 -0.00011 -0.00078 -0.00089 1.55111 A2 1.91191 -0.00018 0.00068 -0.00246 -0.00178 1.91013 A3 1.78734 0.00069 -0.00037 0.00289 0.00252 1.78986 A4 1.78352 0.00072 -0.00039 0.00321 0.00282 1.78634 A5 1.91298 -0.00050 0.00029 -0.00196 -0.00168 1.91130 A6 2.11363 0.00021 0.00007 0.00038 0.00046 2.11408 A7 2.25631 0.00029 -0.00035 0.00158 0.00123 2.25754 A8 1.96417 -0.00034 -0.00036 -0.00014 -0.00049 1.96368 A9 2.01308 -0.00079 0.00041 -0.00357 -0.00316 2.00992 A10 2.14947 0.00038 -0.00018 0.00168 0.00150 2.15097 A11 2.12062 0.00040 -0.00024 0.00188 0.00164 2.12226 A12 1.92784 -0.00012 0.00006 -0.00055 -0.00049 1.92735 A13 2.21420 0.00008 0.00010 -0.00001 0.00010 2.21430 A14 2.14114 0.00004 -0.00016 0.00056 0.00040 2.14154 A15 1.96633 -0.00007 -0.00021 0.00021 -0.00000 1.96633 A16 1.87546 0.00011 0.00043 -0.00015 0.00027 1.87573 A17 1.90404 0.00001 -0.00058 0.00117 0.00059 1.90463 A18 1.91883 -0.00001 0.00066 -0.00176 -0.00110 1.91773 A19 1.88557 -0.00009 -0.00004 -0.00075 -0.00078 1.88479 A20 1.91338 0.00006 -0.00028 0.00136 0.00108 1.91446 A21 1.83145 -0.00024 -0.00074 0.00151 0.00077 1.83223 A22 1.95398 0.00034 -0.00026 0.00138 0.00111 1.95508 A23 1.95885 -0.00022 -0.00117 -0.00044 -0.00161 1.95724 A24 1.93386 0.00023 0.00097 -0.00098 -0.00000 1.93386 A25 1.92096 0.00034 0.00028 0.00048 0.00077 1.92173 A26 1.86591 -0.00042 0.00092 -0.00191 -0.00099 1.86492 A27 2.09440 0.00088 -0.00142 0.00457 0.00316 2.09756 A28 2.13232 -0.00091 0.00181 -0.00533 -0.00352 2.12880 A29 2.05546 0.00003 -0.00035 0.00063 0.00027 2.05574 A30 2.07292 -0.00019 0.00020 -0.00090 -0.00070 2.07223 A31 2.13494 0.00025 -0.00028 0.00124 0.00096 2.13590 A32 2.07443 -0.00006 0.00013 -0.00058 -0.00045 2.07398 A33 2.06195 0.00004 -0.00018 0.00043 0.00025 2.06221 A34 2.08807 -0.00012 0.00025 -0.00106 -0.00082 2.08725 A35 2.13216 0.00009 -0.00005 0.00072 0.00067 2.13284 A36 2.07853 -0.00031 0.00036 -0.00134 -0.00099 2.07754 A37 2.06148 0.00024 -0.00023 0.00115 0.00092 2.06240 A38 2.14220 0.00007 -0.00012 0.00023 0.00011 2.14231 A39 2.06588 0.00052 -0.00058 0.00165 0.00107 2.06695 A40 2.04294 -0.00021 0.00082 -0.00234 -0.00152 2.04142 A41 2.08097 0.00036 -0.00132 0.00325 0.00193 2.08289 A42 2.15857 -0.00013 0.00045 -0.00073 -0.00028 2.15829 A43 2.23977 -0.00096 -0.00081 -0.00137 -0.00218 2.23759 A44 2.03460 0.00041 0.00062 0.00005 0.00067 2.03527 A45 2.00881 0.00055 0.00018 0.00133 0.00151 2.01033 A46 1.96093 0.00048 0.00039 0.00026 0.00065 1.96158 A47 2.19482 -0.00075 -0.00055 -0.00060 -0.00115 2.19367 A48 2.12640 0.00027 0.00011 0.00036 0.00047 2.12687 A49 1.95362 0.00007 0.00017 -0.00015 0.00002 1.95364 A50 2.09754 0.00006 -0.00033 0.00117 0.00085 2.09839 A51 2.23198 -0.00013 0.00016 -0.00101 -0.00084 2.23114 A52 1.99394 0.00030 -0.00009 0.00086 0.00078 1.99472 A53 2.10168 -0.00018 0.00017 -0.00073 -0.00057 2.10112 A54 2.18754 -0.00012 -0.00009 -0.00013 -0.00023 2.18732 A55 2.12150 0.00001 -0.00028 0.00073 0.00044 2.12195 A56 2.08336 0.00001 0.00012 -0.00031 -0.00019 2.08317 A57 2.07832 -0.00002 0.00017 -0.00042 -0.00025 2.07807 A58 2.10614 -0.00003 -0.00010 0.00012 0.00002 2.10616 A59 2.10860 -0.00002 0.00016 -0.00045 -0.00029 2.10831 A60 2.06843 0.00005 -0.00006 0.00033 0.00027 2.06870 A61 2.09024 0.00010 -0.00015 0.00064 0.00049 2.09073 A62 2.09804 -0.00004 -0.00013 0.00020 0.00008 2.09812 A63 2.09490 -0.00006 0.00027 -0.00084 -0.00057 2.09433 A64 2.09496 -0.00008 0.00031 -0.00098 -0.00067 2.09430 A65 2.09361 0.00026 -0.00007 0.00090 0.00082 2.09443 A66 2.09461 -0.00018 -0.00024 0.00008 -0.00016 2.09446 A67 2.08974 0.00001 -0.00023 0.00061 0.00038 2.09012 A68 2.09423 -0.00004 0.00029 -0.00089 -0.00060 2.09364 A69 2.09921 0.00003 -0.00006 0.00028 0.00022 2.09943 A70 2.10696 0.00002 0.00001 0.00003 0.00003 2.10699 A71 2.08114 -0.00006 0.00025 -0.00086 -0.00061 2.08053 A72 2.09509 0.00005 -0.00026 0.00083 0.00057 2.09566 A73 3.15621 -0.00121 -0.00361 -0.03981 -0.04342 3.11280 A74 3.14209 -0.00004 -0.00023 -0.00117 -0.00139 3.14070 D1 -0.01291 0.00026 0.00330 0.00334 0.00663 -0.00628 D2 3.08027 0.00018 0.00218 0.00376 0.00594 3.08620 D3 0.00787 -0.00027 -0.00348 -0.00306 -0.00654 0.00133 D4 3.14005 -0.00009 -0.00082 -0.00178 -0.00259 3.13745 D5 -2.92364 -0.00009 -0.00232 0.00520 0.00288 -2.92077 D6 -0.82484 0.00022 -0.00175 0.00571 0.00396 -0.82088 D7 1.27367 -0.00023 -0.00158 0.00392 0.00234 1.27601 D8 -0.00092 0.00021 0.00125 0.00281 0.00406 0.00314 D9 3.13713 -0.00004 -0.00016 -0.00109 -0.00125 3.13588 D10 -0.00299 -0.00008 -0.00032 -0.00113 -0.00145 -0.00444 D11 3.13967 -0.00010 -0.00004 -0.00245 -0.00249 3.13718 D12 -0.00588 0.00018 0.00131 0.00229 0.00360 -0.00228 D13 -3.12448 0.00014 0.00071 0.00246 0.00318 -3.12130 D14 0.00425 -0.00025 -0.00161 -0.00320 -0.00481 -0.00056 D15 -3.13387 0.00001 -0.00022 0.00063 0.00041 -3.13347 D16 0.00585 -0.00007 -0.00064 -0.00075 -0.00139 0.00447 D17 -3.13676 -0.00005 -0.00091 0.00051 -0.00039 -3.13715 D18 3.12201 -0.00003 0.00003 -0.00097 -0.00094 3.12107 D19 -0.02060 -0.00001 -0.00024 0.00029 0.00005 -0.02054 D20 1.79063 0.00008 0.00144 -0.00265 -0.00121 1.78941 D21 -0.32552 0.00006 0.00045 -0.00048 -0.00003 -0.32555 D22 -2.39866 -0.00008 0.00086 -0.00266 -0.00180 -2.40046 D23 -1.32298 0.00004 0.00070 -0.00239 -0.00168 -1.32467 D24 2.84405 0.00002 -0.00028 -0.00022 -0.00050 2.84356 D25 0.77092 -0.00011 0.00013 -0.00239 -0.00227 0.76865 D26 0.01454 -0.00019 -0.00216 -0.00268 -0.00484 0.00970 D27 -3.08081 -0.00007 -0.00107 -0.00305 -0.00412 -3.08493 D28 -0.00865 -0.00002 -0.00053 0.00033 -0.00020 -0.00885 D29 3.13925 0.00006 0.00062 0.00116 0.00178 3.14103 D30 1.13250 0.00012 -0.00131 -0.00219 -0.00350 1.12901 D31 -0.97960 -0.00027 -0.00107 -0.00422 -0.00529 -0.98489 D32 -3.03966 -0.00010 -0.00299 -0.00156 -0.00455 -3.04421 D33 -3.05942 0.00020 -0.00045 -0.00346 -0.00391 -3.06333 D34 1.11166 -0.00018 -0.00021 -0.00549 -0.00570 1.10596 D35 -0.94841 -0.00002 -0.00213 -0.00283 -0.00496 -0.95337 D36 -0.97202 0.00021 -0.00042 -0.00328 -0.00371 -0.97572 D37 -3.08412 -0.00018 -0.00019 -0.00531 -0.00550 -3.08962 D38 1.13900 -0.00001 -0.00210 -0.00266 -0.00476 1.13424 D39 -0.02338 -0.00033 -0.00302 0.00156 -0.00146 -0.02485 D40 -3.11559 -0.00041 -0.00417 0.00474 0.00057 -3.11502 D41 2.01461 -0.00028 -0.00349 0.00368 0.00020 2.01481 D42 -1.07760 -0.00035 -0.00463 0.00686 0.00223 -1.07537 D43 -2.17528 0.00001 -0.00202 0.00254 0.00052 -2.17476 D44 1.01569 -0.00007 -0.00316 0.00572 0.00256 1.01825 D45 0.13120 -0.00016 -0.00176 -0.00043 -0.00219 0.12901 D46 -3.01268 -0.00015 -0.00231 0.00094 -0.00137 -3.01405 D47 -1.90155 0.00006 -0.00030 -0.00235 -0.00266 -1.90421 D48 1.23776 0.00007 -0.00086 -0.00098 -0.00184 1.23592 D49 2.28007 -0.00015 -0.00220 -0.00030 -0.00249 2.27758 D50 -0.86380 -0.00015 -0.00275 0.00108 -0.00167 -0.86547 D51 -3.11267 0.00001 -0.00075 0.00191 0.00115 -3.11151 D52 -0.01696 -0.00013 0.00063 -0.00414 -0.00351 -0.02047 D53 -0.01831 0.00005 0.00039 -0.00130 -0.00091 -0.01922 D54 3.07740 -0.00008 0.00178 -0.00736 -0.00558 3.07182 D55 0.05053 -0.00027 0.00173 -0.00734 -0.00562 0.04491 D56 -3.13175 0.00003 0.00041 -0.00211 -0.00170 -3.13345 D57 -3.04273 -0.00036 0.00064 -0.00434 -0.00371 -3.04644 D58 0.05818 -0.00007 -0.00069 0.00089 0.00021 0.05839 D59 -3.13978 -0.00009 -0.00040 -0.00077 -0.00117 -3.14095 D60 -0.04643 0.00001 0.00001 0.00143 0.00144 -0.04500 D61 0.04609 0.00003 -0.00173 0.00502 0.00329 0.04938 D62 3.13943 0.00013 -0.00132 0.00722 0.00590 -3.13786 D63 -3.11653 0.00004 0.00029 0.00110 0.00139 -3.11514 D64 0.07126 0.00005 0.00005 0.00042 0.00047 0.07172 D65 0.07401 -0.00006 -0.00012 -0.00116 -0.00128 0.07273 D66 -3.02139 -0.00005 -0.00036 -0.00185 -0.00220 -3.02359 D67 -0.03450 0.00005 -0.00015 0.00070 0.00055 -0.03395 D68 3.05865 0.00004 0.00010 0.00144 0.00154 3.06019 D69 3.06878 0.00031 -0.00073 0.00464 0.00391 3.07268 D70 -0.03130 0.00002 0.00056 -0.00058 -0.00002 -0.03132 D71 0.06777 -0.00003 0.00034 -0.00211 -0.00177 0.06600 D72 -3.12653 -0.00012 -0.00087 -0.00166 -0.00253 -3.12906 D73 -3.07156 -0.00004 0.00089 -0.00347 -0.00258 -3.07415 D74 0.01732 -0.00013 -0.00032 -0.00302 -0.00334 0.01398 D75 -0.00150 0.00023 0.00312 0.00229 0.00541 0.00392 D76 3.13343 0.00015 0.00191 0.00141 0.00332 3.13675 D77 -3.13277 0.00003 0.00020 0.00088 0.00108 -3.13169 D78 0.00215 -0.00005 -0.00101 -0.00000 -0.00101 0.00114 D79 -3.08284 -0.00006 -0.00075 -0.00130 -0.00205 -3.08489 D80 0.05826 -0.00005 -0.00066 -0.00112 -0.00179 0.05647 D81 0.06581 0.00002 0.00054 -0.00038 0.00015 0.06596 D82 -3.07628 0.00003 0.00062 -0.00020 0.00042 -3.07586 D83 -3.13968 0.00000 -0.00002 0.00010 0.00009 -3.13959 D84 0.00662 0.00000 -0.00007 0.00027 0.00019 0.00681 D85 0.00241 -0.00001 -0.00010 -0.00008 -0.00018 0.00223 D86 -3.13448 -0.00001 -0.00016 0.00009 -0.00007 -3.13455 D87 3.13983 -0.00000 0.00001 -0.00014 -0.00013 3.13970 D88 -0.00037 -0.00001 0.00001 -0.00034 -0.00033 -0.00070 D89 -0.00224 0.00001 0.00009 0.00003 0.00013 -0.00211 D90 3.14074 0.00000 0.00009 -0.00016 -0.00007 3.14067 D91 -0.00082 0.00000 0.00003 0.00006 0.00009 -0.00074 D92 -3.14087 0.00000 0.00000 0.00011 0.00011 -3.14075 D93 3.13617 0.00000 0.00009 -0.00011 -0.00002 3.13615 D94 -0.00388 0.00000 0.00006 -0.00005 0.00001 -0.00387 D95 -0.00096 0.00000 0.00005 0.00001 0.00006 -0.00090 D96 3.14118 0.00000 0.00002 -0.00000 0.00002 3.14120 D97 3.13909 0.00000 0.00008 -0.00005 0.00003 3.13912 D98 -0.00195 0.00000 0.00005 -0.00006 -0.00001 -0.00196 D99 0.00113 -0.00001 -0.00006 -0.00005 -0.00011 0.00101 D100 -3.14104 -0.00000 -0.00003 -0.00001 -0.00004 -3.14108 D101 -3.14102 -0.00000 -0.00003 -0.00004 -0.00007 -3.14109 D102 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D103 0.00049 0.00000 -0.00001 0.00003 0.00002 0.00051 D104 3.14068 0.00001 -0.00001 0.00023 0.00022 3.14090 D105 -3.14052 -0.00000 -0.00005 -0.00001 -0.00006 -3.14058 D106 -0.00033 0.00000 -0.00004 0.00018 0.00014 -0.00019 Item Value Threshold Converged? Maximum Force 0.001209 0.000002 NO RMS Force 0.000261 0.000001 NO Maximum Displacement 0.087245 0.000006 NO RMS Displacement 0.009714 0.000004 NO Predicted change in Energy=-5.389486D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178725 5.332471 7.732181 2 9 0 -0.368855 7.458503 1.379389 3 9 0 2.924933 10.163046 4.797242 4 8 0 2.668589 5.919169 5.010836 5 1 0 1.720125 5.722307 4.973177 6 7 0 5.261860 6.051761 1.667787 7 7 0 4.960376 8.130455 2.528592 8 7 0 4.756598 7.180116 3.485546 9 7 0 1.852332 7.719939 8.753134 10 7 0 -0.054317 9.126229 16.007653 11 6 0 5.258562 7.401201 1.464182 12 6 0 4.938322 5.953053 2.948989 13 6 0 4.374692 7.545809 4.835984 14 6 0 2.855951 7.320771 5.112958 15 6 0 1.977151 8.109387 4.077055 16 6 0 1.158464 7.415821 3.174989 17 6 0 0.421127 8.142299 2.247390 18 6 0 0.428883 9.539774 2.219550 19 6 0 1.265160 10.227127 3.091080 20 6 0 2.023621 9.502929 3.976117 21 6 0 2.500546 7.836546 6.460246 22 6 0 2.169043 7.115220 7.591558 23 6 0 1.762407 5.492410 9.364810 24 6 0 1.630429 6.843588 9.744721 25 6 0 1.271109 7.319031 11.094273 26 6 0 1.099156 6.427686 12.166936 27 6 0 0.758437 6.895739 13.429574 28 6 0 0.584172 8.273872 13.639533 29 6 0 0.755730 9.174390 12.573691 30 6 0 1.096068 8.696240 11.315915 31 6 0 0.232193 8.761661 14.940152 32 1 0 5.488895 7.857563 0.510995 33 1 0 4.825547 5.043932 3.520518 34 1 0 1.115078 6.334599 3.144858 35 1 0 -0.257515 10.044578 1.540093 36 1 0 2.499125 8.913787 6.583076 37 1 0 1.625331 4.614280 9.980006 38 1 0 1.233546 5.361004 12.029133 39 1 0 0.628413 6.201576 14.251891 40 1 0 0.621568 10.237789 12.736514 41 1 0 1.228911 9.385489 10.490824 42 1 0 4.623891 8.595159 4.972829 43 1 0 4.940622 6.937694 5.545018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167157 0.000000 3 F 5.701328 5.463087 0.000000 4 O 2.826641 4.978255 4.256974 0.000000 5 H 2.823896 4.504834 4.604636 0.969410 0.000000 6 N 6.841051 5.810942 5.670748 4.233038 4.855721 7 N 6.530209 5.492985 3.663499 4.037773 4.719576 8 N 5.300295 5.548303 3.738103 2.876852 3.682176 9 N 2.617036 7.705462 4.771617 4.232475 4.277392 10 N 9.373501 14.726384 11.645782 11.774101 11.683107 11 C 7.283739 5.628347 4.917611 4.634990 5.258542 12 C 5.556926 5.735516 5.019344 3.066602 3.808854 13 C 4.255479 5.870001 2.992196 2.363751 3.223462 14 C 3.357424 4.935371 2.860588 1.417752 1.965890 15 C 4.594762 3.633841 2.373705 2.479332 2.562664 16 C 5.113637 2.357691 3.646829 2.809053 2.533167 17 C 6.408371 1.358336 4.105388 4.198813 3.869583 18 C 7.152094 2.382005 3.641872 5.090810 4.880863 19 C 6.806767 3.642138 2.381164 4.920730 4.903334 20 C 5.614694 4.080027 1.386494 3.785494 3.921650 21 C 2.826973 5.847349 2.891071 2.409433 2.700081 22 C 1.788313 6.719362 4.203429 2.887943 2.999609 23 C 1.692447 8.495573 6.635434 4.467704 4.397849 24 C 2.575737 8.622879 6.096892 4.933761 4.902341 25 C 4.009221 9.853320 7.104657 6.396935 6.341842 26 C 4.693828 10.935667 8.461605 7.343806 7.254883 27 C 6.076291 12.115876 9.480830 8.687780 8.591416 28 C 6.789054 12.324132 9.339928 9.183890 9.105306 29 C 6.342356 11.380746 8.133637 8.452945 8.403258 30 C 5.032916 10.119909 6.927435 7.066751 7.033068 31 C 8.216031 13.636487 10.587414 10.611649 10.525787 32 H 8.335397 5.935200 5.501006 5.653323 6.218843 33 H 4.982673 6.115260 5.607824 2.763974 3.494861 34 H 4.814472 2.565560 4.545652 2.463301 2.020825 35 H 8.153598 2.593454 4.555330 6.134096 5.863374 36 H 3.774774 6.117314 2.220623 3.386502 3.658437 37 H 2.423791 9.275614 7.703169 5.242497 5.128845 38 H 4.399770 10.971976 8.844244 7.185221 7.081936 39 H 6.757620 12.972113 10.505124 9.467796 9.355002 40 H 7.178456 11.734124 8.266989 9.084431 9.047972 41 H 4.993918 9.449042 5.991490 6.642162 6.641131 42 H 4.923210 6.255583 2.318525 3.314450 4.084744 43 H 3.871498 6.768623 3.876218 2.546542 3.489379 6 7 8 9 10 6 N 0.000000 7 N 2.269988 0.000000 8 N 2.198345 1.363976 0.000000 9 N 8.038025 6.969461 6.039342 0.000000 10 N 15.599547 14.416095 13.554904 7.631580 0.000000 11 C 1.364717 1.324272 2.094459 8.051883 15.579312 12 C 1.325104 2.217724 1.351517 6.806858 14.336115 13 C 3.613408 2.451304 1.450264 4.662262 12.121058 14 C 4.389532 3.429744 2.506136 3.797033 11.420320 15 C 4.563738 3.361222 2.989775 4.693928 12.144958 16 C 4.579320 3.922124 3.619195 5.629356 13.002831 17 C 5.304619 4.547965 4.610329 6.674687 13.803587 18 C 5.985678 4.755641 5.089190 6.930060 13.802764 19 C 5.952567 4.285679 4.650809 6.220098 13.030383 20 C 5.265466 3.550147 3.620122 5.101793 12.215466 21 C 5.811883 4.647048 3.790714 2.385605 9.967125 22 C 6.766648 5.869912 4.853760 1.347312 8.934100 23 C 8.473677 7.995008 6.810233 2.311735 7.786687 24 C 8.891071 8.050906 7.004531 1.341818 6.875546 25 C 10.314587 9.361623 8.370225 2.445298 5.400372 26 C 11.300512 10.521697 9.450374 3.727095 4.833606 27 C 12.622708 11.747860 10.721467 4.872884 3.504589 28 C 13.043821 11.942560 11.032176 5.078580 2.596570 29 C 12.206341 10.939510 10.128102 4.232567 3.528539 30 C 10.836672 9.616134 8.775693 2.844811 4.849813 31 C 14.449802 13.296652 12.416904 6.479909 1.163855 32 H 2.156532 2.103449 3.137379 9.009793 16.507063 33 H 2.153765 3.244799 2.137582 6.586447 14.014520 34 H 4.411070 4.288496 3.753883 5.823699 13.214090 35 H 6.813397 5.645119 6.093542 7.866598 14.498102 36 H 6.323288 4.807308 4.206720 2.559837 9.766670 37 H 9.186060 8.888734 7.652867 3.346918 7.714365 38 H 11.138311 10.574470 9.418808 4.084072 5.627089 39 H 13.410852 12.646035 11.572106 5.834358 3.478853 40 H 12.711092 11.290163 10.584340 4.870489 3.520332 41 H 10.257895 8.882346 8.147525 2.486419 5.670035 42 H 4.218908 2.510671 2.057175 4.768464 11.997292 43 H 3.990111 3.243747 2.081840 4.521222 11.798553 11 12 13 14 15 11 C 0.000000 12 C 2.098651 0.000000 13 C 3.488722 2.532843 0.000000 14 C 4.369506 3.299952 1.560107 0.000000 15 C 4.253974 3.832863 2.577168 1.570764 0.000000 16 C 4.442733 4.059321 3.622144 2.578027 1.401786 17 C 4.956149 5.068539 4.763118 3.848994 2.402076 18 C 5.335717 5.807899 5.137221 4.380234 2.809532 19 C 5.155571 5.637376 4.461317 3.881432 2.442111 20 C 4.603468 4.706600 3.177613 2.597498 1.397966 21 C 5.723359 4.671105 2.497035 1.485773 2.455195 22 C 6.868162 5.529284 3.555768 2.580223 3.657447 23 C 8.847966 7.173659 5.617005 4.755731 5.903815 24 C 9.057682 7.610334 5.667433 4.814855 5.817636 25 C 10.423301 9.036592 6.989267 6.187718 7.096795 26 C 11.523773 9.996750 8.106923 7.324106 8.309342 27 C 12.793640 11.322665 9.346105 8.587567 9.509353 28 C 13.070985 11.774233 9.612523 8.875351 9.664803 29 C 12.117793 10.977521 8.696050 7.969276 8.649793 30 C 10.773121 9.606947 7.352713 6.592858 7.315859 31 C 14.447041 13.184229 10.987848 10.272974 11.021669 32 H 1.081612 3.142308 4.477071 5.329034 5.011242 33 H 3.157964 1.079752 2.862360 3.405756 4.221387 34 H 4.596822 3.847224 3.866785 2.806527 2.182208 35 H 6.117213 6.761825 6.209999 5.466092 3.895494 36 H 6.008784 5.284148 2.905418 2.196878 2.683218 37 H 9.668845 7.886915 6.527926 5.703304 6.869089 38 H 11.488314 9.824709 8.147489 7.369285 8.446425 39 H 13.652944 12.099284 10.222567 9.472835 10.439641 40 H 12.514528 11.523409 9.151562 8.462864 9.019641 41 H 10.082448 9.078580 6.727376 5.985963 6.582152 42 H 3.760180 3.342981 1.087181 2.183877 2.836128 43 H 4.119362 2.776488 1.092158 2.163164 3.508552 16 17 18 19 20 16 C 0.000000 17 C 1.389919 0.000000 18 C 2.440559 1.397774 0.000000 19 C 2.814581 2.402230 1.389740 0.000000 20 C 2.397148 2.721727 2.372778 1.372231 0.000000 21 C 3.573669 4.708038 5.017597 4.311884 3.029058 22 C 4.540674 5.715788 6.145331 5.545744 4.335172 23 C 6.509850 7.712238 8.319506 7.875563 6.722389 24 C 6.611473 7.704481 8.083398 7.473466 6.364235 25 C 7.920677 8.925670 9.187043 8.515173 7.483571 26 C 9.046272 10.089451 10.444369 9.840451 8.797799 27 C 10.275554 11.256506 11.522333 10.873793 9.887668 28 C 10.515358 11.394070 11.490980 10.749364 9.847041 29 C 9.570286 10.383144 10.365740 9.554460 8.696768 30 C 8.241240 9.110463 9.159723 8.367803 7.442025 31 C 11.878060 12.709268 12.745895 11.983952 11.134125 32 H 5.103394 5.364551 5.599350 5.487404 5.169373 33 H 4.380953 5.533502 6.421509 6.302879 5.285926 34 H 1.082512 2.134197 3.405907 3.895791 3.399229 35 H 3.404150 2.139974 1.089784 2.181151 3.381002 36 H 3.956808 4.869440 4.870125 3.929577 2.714669 37 H 7.373931 8.584310 9.269124 8.893317 7.752691 38 H 9.089763 10.201869 10.692872 10.176883 9.090150 39 H 11.155855 12.162130 12.488418 11.881675 10.882879 40 H 9.983713 10.698270 10.541863 9.666888 8.902266 41 H 7.576674 8.375693 8.311306 7.447542 6.564051 42 H 4.078266 5.029545 5.105971 4.181552 2.928974 43 H 4.488915 5.722871 6.179429 5.509193 4.189364 21 22 23 24 25 21 C 0.000000 22 C 1.382053 0.000000 23 C 3.804775 2.437886 0.000000 24 C 3.539893 2.236068 1.409764 0.000000 25 C 4.822193 3.621718 2.562999 1.475279 0.000000 26 C 6.042771 4.748836 3.027632 2.514429 1.405229 27 C 7.245108 6.010026 4.415835 3.786982 2.428093 28 C 7.443514 6.358639 5.234313 4.279010 2.803917 29 C 6.496801 5.573086 4.986712 3.768396 2.428301 30 C 5.127295 4.185897 3.809902 2.487270 1.405870 31 C 8.826667 7.775859 6.641837 5.711967 4.236898 32 H 6.657647 7.855371 9.892962 10.058708 11.405503 33 H 4.674005 5.283996 6.613600 7.224143 8.670172 34 H 3.894505 4.636093 6.310001 6.639491 8.011658 35 H 6.057244 7.147695 9.275155 9.007029 10.052246 36 H 1.084222 2.088260 4.470639 3.877673 4.939855 37 H 4.851568 3.500716 1.080911 2.241696 2.946650 38 H 6.224636 4.862561 2.719482 2.752111 2.170080 39 H 8.178492 6.896979 5.066796 4.661630 3.410618 40 H 6.977683 6.214152 5.931992 4.635647 3.411452 41 H 4.501315 3.800488 4.087615 2.679393 2.153179 42 H 2.701203 3.882556 6.091358 5.899133 7.095190 43 H 2.756728 3.449854 5.175008 5.348247 6.663706 26 27 28 29 30 26 C 0.000000 27 C 1.389035 0.000000 28 C 2.417055 1.404885 0.000000 29 C 2.797815 2.434089 1.405839 0.000000 30 C 2.422929 2.797026 2.416533 1.387969 0.000000 31 C 3.726900 2.457731 1.432981 2.458570 3.726345 32 H 12.536958 13.791012 14.020989 13.024804 11.693870 33 H 9.516371 10.870141 11.437493 10.751002 9.381715 34 H 9.022572 10.306185 10.685544 9.853753 8.505521 35 H 11.307177 12.341276 12.257254 11.114143 9.960768 36 H 6.270574 7.346906 7.339626 6.244582 4.941220 37 H 2.889284 4.225645 5.279087 5.317707 4.327490 38 H 1.083910 2.131285 3.391147 3.881593 3.413412 39 H 2.149363 1.083962 2.161331 3.416165 3.880980 40 H 3.881931 3.415898 2.161900 1.084126 2.149331 41 H 3.402174 3.880264 3.400846 2.146346 1.083276 42 H 8.299209 9.452317 9.567357 8.548174 7.258822 43 H 7.672468 8.925170 9.288983 8.480471 7.153764 31 32 33 34 35 31 C 0.000000 32 H 15.383460 0.000000 33 H 12.858011 4.172982 0.000000 34 H 12.074728 5.327939 3.946457 0.000000 35 H 13.470236 6.234044 7.400409 4.268866 0.000000 36 H 8.660417 6.850146 5.455940 4.515434 5.857425 37 H 6.613973 10.728848 7.221563 7.066761 10.211042 38 H 4.587069 12.530296 9.241187 8.938248 11.583570 39 H 2.680434 14.668974 11.580951 11.118485 13.309520 40 H 2.680781 13.372347 11.383504 10.367175 11.232540 41 H 4.602078 10.958056 8.964936 7.955131 9.097222 42 H 10.893220 4.604372 3.842016 4.556686 6.141060 43 H 10.666054 5.146663 2.774558 4.556235 7.260356 36 37 38 39 40 36 H 0.000000 37 H 5.548730 0.000000 38 H 6.624462 2.215855 0.000000 39 H 8.346638 4.665013 2.452223 0.000000 40 H 6.568333 6.342691 4.965676 4.311314 0.000000 41 H 4.135993 4.814823 4.308468 4.964224 2.477580 42 H 2.684968 7.064743 8.470279 10.382392 8.887723 43 H 3.308084 6.004876 7.633618 9.744057 9.014570 41 42 43 41 H 0.000000 42 H 6.526774 0.000000 43 H 6.650526 1.781827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3097183 0.0578062 0.0546151 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7435085481 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.003698 0.000090 -0.001806 Rot= 1.000000 -0.000096 -0.000027 -0.000135 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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. Inv3: Mode=1 IEnd= 37679808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2713. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2754 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2309 72. Error on total polarization charges = 0.01055 SCF Done: E(RB3LYP) = -1754.75266395 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000011545 -0.000220863 -0.000198076 2 9 0.000170109 0.000096705 0.000190153 3 9 -0.000228097 0.000301444 -0.000009908 4 8 -0.000133063 -0.000352892 0.000186247 5 1 0.000121807 -0.000008509 -0.000046094 6 7 -0.000158989 -0.000349455 0.000148623 7 7 -0.000159599 0.000341745 0.000014711 8 7 0.000026211 -0.000013298 -0.000019423 9 7 -0.000003434 0.000010857 -0.000165279 10 7 -0.000007869 0.001107117 -0.000279068 11 6 0.000069493 -0.000115666 0.000554280 12 6 0.000114998 -0.000049305 -0.000517764 13 6 0.000324296 0.000020592 -0.000103251 14 6 0.000297594 0.000663744 -0.000475852 15 6 -0.000173613 -0.000806831 -0.000167671 16 6 0.000075995 0.000206750 0.000107855 17 6 -0.000141153 -0.000452875 -0.000116784 18 6 0.000132609 0.000619413 0.000058986 19 6 0.000170659 -0.000576943 0.000113578 20 6 -0.000370944 0.000762446 -0.000119934 21 6 -0.000169645 0.000051375 0.000305545 22 6 -0.000039714 0.000267709 0.000125067 23 6 -0.000015539 0.000143914 0.000178758 24 6 0.000071643 -0.000218996 -0.000197943 25 6 0.000007526 -0.000026229 0.000045596 26 6 -0.000041939 0.000039444 0.000142379 27 6 -0.000014671 -0.000248728 0.000168392 28 6 0.000002294 0.001398763 -0.000445235 29 6 0.000085025 -0.000171594 -0.000269270 30 6 -0.000048826 0.000299864 0.000083375 31 6 0.000013978 -0.002362941 0.000638555 32 1 -0.000030146 -0.000020194 0.000080934 33 1 0.000023498 0.000020160 -0.000027483 34 1 -0.000015599 -0.000041510 -0.000027272 35 1 0.000028696 -0.000006169 0.000063594 36 1 0.000059602 -0.000051339 0.000011438 37 1 -0.000004674 0.000046069 -0.000012654 38 1 -0.000022461 0.000041705 0.000050150 39 1 0.000005999 -0.000004710 -0.000025117 40 1 0.000011931 0.000002784 -0.000033065 41 1 -0.000005247 -0.000037594 0.000035534 42 1 -0.000011198 -0.000266091 0.000060369 43 1 -0.000029089 -0.000039866 -0.000106980 ------------------------------------------------------------------- Cartesian Forces: Max 0.002362941 RMS 0.000342130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002503593 RMS 0.000228210 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities 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 3 2 4 5 6 DE= 4.63D-06 DEPred=-5.39D-05 R=-8.59D-02 Trust test=-8.59D-02 RLast= 5.28D-02 DXMaxT set to 1.38D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00832 0.01026 0.01052 0.01080 Eigenvalues --- 0.01261 0.01375 0.01491 0.01579 0.01618 Eigenvalues --- 0.01650 0.01733 0.01758 0.01904 0.01966 Eigenvalues --- 0.02020 0.02021 0.02031 0.02079 0.02085 Eigenvalues --- 0.02093 0.02129 0.02129 0.02151 0.02161 Eigenvalues --- 0.02162 0.02166 0.02195 0.02240 0.02242 Eigenvalues --- 0.02267 0.02401 0.02403 0.02450 0.02486 Eigenvalues --- 0.03351 0.04413 0.05382 0.05854 0.07080 Eigenvalues --- 0.07276 0.07964 0.09395 0.11669 0.12904 Eigenvalues --- 0.15612 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16014 0.16030 Eigenvalues --- 0.16171 0.17125 0.19635 0.21280 0.22082 Eigenvalues --- 0.22260 0.22972 0.23353 0.23493 0.23634 Eigenvalues --- 0.23706 0.23930 0.24405 0.24883 0.24979 Eigenvalues --- 0.24986 0.24997 0.24999 0.25129 0.25662 Eigenvalues --- 0.26092 0.26382 0.27176 0.27927 0.31859 Eigenvalues --- 0.33200 0.34352 0.34809 0.34996 0.35009 Eigenvalues --- 0.35150 0.35337 0.35382 0.35398 0.35537 Eigenvalues --- 0.35616 0.35814 0.35874 0.35929 0.36403 Eigenvalues --- 0.38712 0.40546 0.41130 0.41530 0.41878 Eigenvalues --- 0.42279 0.43258 0.43526 0.44767 0.44853 Eigenvalues --- 0.45177 0.45776 0.46086 0.46141 0.47588 Eigenvalues --- 0.47839 0.48724 0.50129 0.50496 0.52013 Eigenvalues --- 0.52489 0.52726 0.53285 0.54734 0.55043 Eigenvalues --- 0.58292 0.62052 1.25543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.01559939D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.51907 0.44967 0.03126 Iteration 1 RMS(Cart)= 0.00705059 RMS(Int)= 0.00008029 Iteration 2 RMS(Cart)= 0.00008294 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37942 0.00015 -0.00076 0.00140 0.00064 3.38006 R2 3.19826 0.00010 -0.00067 0.00100 0.00033 3.19859 R3 2.56688 -0.00027 0.00057 -0.00100 -0.00043 2.56645 R4 2.62009 -0.00001 -0.00053 0.00122 0.00069 2.62079 R5 1.83192 -0.00012 -0.00043 0.00065 0.00022 1.83214 R6 2.67916 0.00035 -0.00053 0.00107 0.00054 2.67970 R7 2.57894 0.00011 0.00015 -0.00020 -0.00005 2.57889 R8 2.50408 -0.00051 0.00002 -0.00025 -0.00023 2.50385 R9 2.57754 -0.00021 -0.00044 0.00061 0.00018 2.57772 R10 2.50251 -0.00009 -0.00001 -0.00002 -0.00003 2.50248 R11 2.55400 0.00023 -0.00022 0.00048 0.00026 2.55425 R12 2.74060 -0.00020 0.00045 -0.00091 -0.00046 2.74014 R13 2.54605 -0.00018 -0.00006 0.00009 0.00003 2.54608 R14 2.53567 0.00001 0.00053 -0.00104 -0.00051 2.53516 R15 2.19937 0.00009 0.00012 -0.00017 -0.00005 2.19931 R16 2.04395 -0.00009 -0.00018 0.00023 0.00005 2.04400 R17 2.04044 -0.00003 -0.00017 0.00026 0.00008 2.04052 R18 2.94818 0.00009 0.00017 -0.00014 0.00004 2.94821 R19 2.05447 -0.00025 -0.00021 0.00014 -0.00007 2.05440 R20 2.06388 -0.00006 -0.00024 0.00032 0.00008 2.06396 R21 2.96831 0.00018 0.00192 -0.00292 -0.00101 2.96730 R22 2.80770 0.00019 -0.00064 0.00143 0.00078 2.80849 R23 2.64899 -0.00016 -0.00018 0.00020 0.00001 2.64901 R24 2.64177 0.00078 0.00055 -0.00019 0.00037 2.64214 R25 2.62657 -0.00006 -0.00020 0.00027 0.00007 2.62664 R26 2.04565 0.00004 -0.00012 0.00026 0.00014 2.04579 R27 2.64141 0.00029 0.00007 -0.00001 0.00006 2.64147 R28 2.62623 -0.00036 0.00034 -0.00062 -0.00028 2.62594 R29 2.05939 -0.00006 0.00001 -0.00006 -0.00004 2.05935 R30 2.59314 -0.00051 0.00037 -0.00084 -0.00048 2.59266 R31 2.61170 -0.00017 0.00041 -0.00095 -0.00054 2.61117 R32 2.04888 -0.00005 -0.00010 0.00000 -0.00010 2.04878 R33 2.66407 -0.00015 -0.00004 0.00015 0.00012 2.66418 R34 2.04263 -0.00004 -0.00006 0.00006 -0.00000 2.04263 R35 2.78787 0.00012 0.00008 -0.00004 0.00004 2.78792 R36 2.65550 0.00010 0.00017 -0.00022 -0.00005 2.65545 R37 2.65671 0.00014 -0.00009 0.00027 0.00018 2.65689 R38 2.62489 -0.00018 0.00009 -0.00027 -0.00019 2.62471 R39 2.04829 -0.00005 -0.00025 0.00037 0.00011 2.04841 R40 2.65485 0.00005 -0.00002 0.00007 0.00005 2.65490 R41 2.04839 -0.00002 -0.00015 0.00023 0.00008 2.04847 R42 2.65665 0.00011 0.00009 -0.00006 0.00003 2.65668 R43 2.70794 -0.00010 -0.00011 0.00011 -0.00001 2.70794 R44 2.62288 -0.00016 0.00004 -0.00020 -0.00016 2.62272 R45 2.04870 -0.00000 -0.00016 0.00027 0.00010 2.04880 R46 2.04709 -0.00005 -0.00008 0.00008 -0.00000 2.04709 A1 1.55111 -0.00013 0.00041 -0.00086 -0.00044 1.55067 A2 1.91013 0.00007 0.00098 -0.00146 -0.00047 1.90965 A3 1.78986 -0.00026 -0.00128 0.00181 0.00053 1.79039 A4 1.78634 -0.00039 -0.00143 0.00194 0.00051 1.78684 A5 1.91130 0.00017 0.00086 -0.00122 -0.00036 1.91094 A6 2.11408 -0.00017 -0.00021 0.00015 -0.00005 2.11403 A7 2.25754 -0.00000 -0.00066 0.00106 0.00041 2.25794 A8 1.96368 -0.00008 0.00017 -0.00046 -0.00029 1.96339 A9 2.00992 0.00041 0.00160 -0.00218 -0.00058 2.00934 A10 2.15097 -0.00018 -0.00075 0.00106 0.00031 2.15128 A11 2.12226 -0.00022 -0.00083 0.00110 0.00027 2.12253 A12 1.92735 0.00008 0.00025 -0.00035 -0.00010 1.92725 A13 2.21430 -0.00005 -0.00003 -0.00002 -0.00004 2.21425 A14 2.14154 -0.00002 -0.00022 0.00037 0.00015 2.14168 A15 1.96633 -0.00019 -0.00004 -0.00027 -0.00031 1.96602 A16 1.87573 0.00012 -0.00005 0.00064 0.00059 1.87632 A17 1.90463 -0.00003 -0.00039 0.00019 -0.00020 1.90442 A18 1.91773 0.00009 0.00065 -0.00072 -0.00007 1.91766 A19 1.88479 0.00003 0.00037 -0.00077 -0.00040 1.88439 A20 1.91446 -0.00003 -0.00057 0.00099 0.00042 1.91488 A21 1.83223 -0.00035 -0.00051 -0.00009 -0.00060 1.83163 A22 1.95508 -0.00002 -0.00058 0.00031 -0.00027 1.95481 A23 1.95724 0.00003 0.00056 -0.00210 -0.00154 1.95569 A24 1.93386 0.00047 0.00018 0.00105 0.00123 1.93509 A25 1.92173 0.00011 -0.00032 0.00104 0.00073 1.92246 A26 1.86492 -0.00022 0.00065 -0.00016 0.00049 1.86541 A27 2.09756 -0.00028 -0.00178 0.00198 0.00020 2.09775 A28 2.12880 0.00047 0.00203 -0.00195 0.00009 2.12888 A29 2.05574 -0.00018 -0.00020 -0.00007 -0.00027 2.05547 A30 2.07223 0.00009 0.00037 -0.00047 -0.00009 2.07213 A31 2.13590 -0.00002 -0.00051 0.00074 0.00022 2.13612 A32 2.07398 -0.00008 0.00024 -0.00044 -0.00020 2.07378 A33 2.06221 -0.00006 -0.00016 0.00013 -0.00002 2.06218 A34 2.08725 0.00006 0.00044 -0.00068 -0.00024 2.08701 A35 2.13284 -0.00001 -0.00033 0.00064 0.00031 2.13314 A36 2.07754 -0.00010 0.00054 -0.00083 -0.00029 2.07725 A37 2.06240 0.00007 -0.00048 0.00081 0.00033 2.06272 A38 2.14231 0.00003 -0.00007 0.00005 -0.00003 2.14228 A39 2.06695 0.00028 -0.00062 0.00086 0.00023 2.06718 A40 2.04142 0.00048 0.00088 -0.00073 0.00015 2.04158 A41 2.08289 -0.00040 -0.00117 0.00082 -0.00035 2.08255 A42 2.15829 -0.00008 0.00022 -0.00001 0.00021 2.15850 A43 2.23759 -0.00017 0.00090 -0.00213 -0.00123 2.23636 A44 2.03527 0.00008 -0.00021 0.00074 0.00054 2.03581 A45 2.01033 0.00008 -0.00069 0.00139 0.00069 2.01102 A46 1.96158 0.00010 -0.00024 0.00058 0.00034 1.96193 A47 2.19367 -0.00015 0.00045 -0.00102 -0.00057 2.19309 A48 2.12687 0.00005 -0.00021 0.00043 0.00022 2.12709 A49 1.95364 0.00003 0.00002 0.00005 0.00007 1.95372 A50 2.09839 0.00000 -0.00047 0.00080 0.00034 2.09872 A51 2.23114 -0.00003 0.00044 -0.00084 -0.00040 2.23074 A52 1.99472 0.00007 -0.00039 0.00071 0.00032 1.99504 A53 2.10112 0.00002 0.00030 -0.00041 -0.00010 2.10101 A54 2.18732 -0.00009 0.00009 -0.00032 -0.00023 2.18709 A55 2.12195 -0.00006 -0.00027 0.00034 0.00007 2.12202 A56 2.08317 0.00005 0.00011 -0.00014 -0.00002 2.08315 A57 2.07807 0.00001 0.00015 -0.00020 -0.00005 2.07802 A58 2.10616 0.00007 -0.00003 0.00012 0.00009 2.10625 A59 2.10831 0.00002 0.00017 -0.00020 -0.00003 2.10829 A60 2.06870 -0.00008 -0.00014 0.00008 -0.00006 2.06864 A61 2.09073 -0.00009 -0.00026 0.00029 0.00003 2.09076 A62 2.09812 0.00002 -0.00006 0.00011 0.00005 2.09817 A63 2.09433 0.00007 0.00033 -0.00040 -0.00008 2.09425 A64 2.09430 0.00006 0.00038 -0.00051 -0.00013 2.09417 A65 2.09443 -0.00054 -0.00041 -0.00002 -0.00043 2.09400 A66 2.09446 0.00048 0.00003 0.00053 0.00057 2.09502 A67 2.09012 0.00002 -0.00022 0.00039 0.00016 2.09028 A68 2.09364 0.00002 0.00034 -0.00049 -0.00015 2.09349 A69 2.09943 -0.00005 -0.00012 0.00010 -0.00002 2.09941 A70 2.10699 -0.00008 -0.00001 -0.00009 -0.00010 2.10689 A71 2.08053 0.00003 0.00034 -0.00049 -0.00016 2.08037 A72 2.09566 0.00004 -0.00032 0.00058 0.00026 2.09592 A73 3.11280 0.00250 0.02021 0.01478 0.03499 3.14779 A74 3.14070 0.00004 0.00063 -0.00027 0.00036 3.14106 D1 -0.00628 -0.00002 -0.00258 0.00444 0.00187 -0.00441 D2 3.08620 -0.00002 -0.00245 0.00414 0.00169 3.08789 D3 0.00133 0.00002 0.00250 -0.00440 -0.00190 -0.00057 D4 3.13745 0.00000 0.00110 -0.00187 -0.00078 3.13667 D5 -2.92077 -0.00011 -0.00182 0.00380 0.00199 -2.91878 D6 -0.82088 0.00023 -0.00223 0.00518 0.00295 -0.81793 D7 1.27601 -0.00005 -0.00142 0.00373 0.00231 1.27832 D8 0.00314 -0.00008 -0.00172 0.00200 0.00028 0.00342 D9 3.13588 0.00001 0.00057 -0.00087 -0.00029 3.13559 D10 -0.00444 0.00005 0.00064 -0.00057 0.00007 -0.00437 D11 3.13718 0.00004 0.00119 -0.00156 -0.00037 3.13681 D12 -0.00228 -0.00005 -0.00149 0.00199 0.00050 -0.00178 D13 -3.12130 -0.00004 -0.00140 0.00196 0.00056 -3.12075 D14 -0.00056 0.00008 0.00201 -0.00250 -0.00049 -0.00105 D15 -3.13347 -0.00001 -0.00024 0.00031 0.00008 -3.13339 D16 0.00447 0.00000 0.00055 -0.00092 -0.00037 0.00409 D17 -3.13715 0.00001 0.00002 0.00002 0.00004 -3.13711 D18 3.12107 -0.00001 0.00046 -0.00090 -0.00045 3.12063 D19 -0.02054 -0.00000 -0.00007 0.00004 -0.00003 -0.02057 D20 1.78941 0.00006 0.00085 -0.00094 -0.00009 1.78932 D21 -0.32555 -0.00002 0.00010 -0.00031 -0.00021 -0.32576 D22 -2.40046 -0.00004 0.00102 -0.00196 -0.00093 -2.40139 D23 -1.32467 0.00008 0.00094 -0.00095 -0.00001 -1.32468 D24 2.84356 -0.00000 0.00019 -0.00031 -0.00013 2.84343 D25 0.76865 -0.00002 0.00111 -0.00196 -0.00085 0.76780 D26 0.00970 0.00002 0.00193 -0.00322 -0.00130 0.00841 D27 -3.08493 0.00002 0.00178 -0.00288 -0.00110 -3.08603 D28 -0.00885 -0.00001 -0.00000 -0.00017 -0.00017 -0.00902 D29 3.14103 -0.00001 -0.00074 0.00127 0.00053 3.14156 D30 1.12901 -0.00003 0.00144 -0.00246 -0.00102 1.12798 D31 -0.98489 -0.00005 0.00235 -0.00335 -0.00100 -0.98589 D32 -3.04421 -0.00014 0.00163 -0.00446 -0.00282 -3.04704 D33 -3.06333 0.00006 0.00180 -0.00233 -0.00053 -3.06386 D34 1.10596 0.00004 0.00270 -0.00322 -0.00051 1.10544 D35 -0.95337 -0.00004 0.00199 -0.00432 -0.00233 -0.95570 D36 -0.97572 0.00010 0.00170 -0.00201 -0.00031 -0.97603 D37 -3.08962 0.00008 0.00261 -0.00290 -0.00029 -3.08990 D38 1.13424 -0.00001 0.00190 -0.00400 -0.00211 1.13214 D39 -0.02485 -0.00014 0.00014 -0.00806 -0.00791 -0.03276 D40 -3.11502 -0.00023 -0.00105 -0.00715 -0.00820 -3.12322 D41 2.01481 -0.00028 -0.00074 -0.00729 -0.00804 2.00677 D42 -1.07537 -0.00037 -0.00194 -0.00639 -0.00832 -1.08369 D43 -2.17476 -0.00002 -0.00063 -0.00553 -0.00615 -2.18091 D44 1.01825 -0.00010 -0.00182 -0.00462 -0.00644 1.01181 D45 0.12901 -0.00009 0.00073 -0.00231 -0.00158 0.12742 D46 -3.01405 -0.00010 0.00023 -0.00199 -0.00176 -3.01581 D47 -1.90421 0.00025 0.00122 -0.00158 -0.00036 -1.90457 D48 1.23592 0.00024 0.00072 -0.00127 -0.00054 1.23538 D49 2.27758 -0.00025 0.00079 -0.00334 -0.00255 2.27503 D50 -0.86547 -0.00026 0.00029 -0.00303 -0.00273 -0.86821 D51 -3.11151 -0.00002 -0.00070 0.00074 0.00004 -3.11147 D52 -0.02047 -0.00005 0.00181 -0.00324 -0.00144 -0.02191 D53 -0.01922 0.00008 0.00051 -0.00018 0.00033 -0.01889 D54 3.07182 0.00005 0.00301 -0.00417 -0.00115 3.07067 D55 0.04491 -0.00010 0.00302 -0.00421 -0.00119 0.04372 D56 -3.13345 -0.00000 0.00089 -0.00168 -0.00079 -3.13423 D57 -3.04644 -0.00018 0.00190 -0.00339 -0.00148 -3.04792 D58 0.05839 -0.00009 -0.00023 -0.00085 -0.00108 0.05731 D59 -3.14095 -0.00002 0.00049 -0.00097 -0.00048 -3.14143 D60 -0.04500 -0.00002 -0.00069 0.00141 0.00073 -0.04427 D61 0.04938 0.00000 -0.00191 0.00284 0.00093 0.05031 D62 -3.13786 0.00001 -0.00308 0.00522 0.00214 -3.13571 D63 -3.11514 -0.00004 -0.00062 0.00076 0.00015 -3.11499 D64 0.07172 0.00002 -0.00022 0.00024 0.00002 0.07175 D65 0.07273 -0.00004 0.00059 -0.00168 -0.00108 0.07165 D66 -3.02359 0.00001 0.00099 -0.00220 -0.00121 -3.02480 D67 -0.03395 0.00004 -0.00029 0.00065 0.00035 -0.03360 D68 3.06019 -0.00002 -0.00072 0.00121 0.00049 3.06068 D69 3.07268 0.00014 -0.00201 0.00318 0.00116 3.07384 D70 -0.03132 0.00003 0.00011 0.00062 0.00073 -0.03058 D71 0.06600 -0.00002 0.00091 -0.00205 -0.00113 0.06487 D72 -3.12906 -0.00002 0.00106 -0.00238 -0.00132 -3.13038 D73 -3.07415 -0.00001 0.00141 -0.00236 -0.00095 -3.07510 D74 0.01398 -0.00000 0.00155 -0.00269 -0.00114 0.01283 D75 0.00392 -0.00001 -0.00202 0.00366 0.00164 0.00556 D76 3.13675 -0.00001 -0.00124 0.00214 0.00090 3.13765 D77 -3.13169 0.00001 -0.00048 0.00089 0.00041 -3.13128 D78 0.00114 0.00000 0.00030 -0.00063 -0.00033 0.00081 D79 -3.08489 -0.00001 0.00085 -0.00190 -0.00105 -3.08594 D80 0.05647 -0.00001 0.00074 -0.00159 -0.00086 0.05562 D81 0.06596 -0.00001 0.00003 -0.00029 -0.00026 0.06570 D82 -3.07586 -0.00000 -0.00009 0.00002 -0.00007 -3.07593 D83 -3.13959 0.00000 -0.00004 0.00015 0.00010 -3.13949 D84 0.00681 0.00000 -0.00011 0.00018 0.00007 0.00688 D85 0.00223 -0.00000 0.00007 -0.00016 -0.00009 0.00214 D86 -3.13455 -0.00000 0.00001 -0.00013 -0.00012 -3.13467 D87 3.13970 -0.00000 0.00007 -0.00016 -0.00010 3.13960 D88 -0.00070 -0.00000 0.00016 -0.00032 -0.00016 -0.00086 D89 -0.00211 0.00000 -0.00004 0.00013 0.00009 -0.00202 D90 3.14067 0.00000 0.00005 -0.00002 0.00003 3.14070 D91 -0.00074 0.00000 -0.00004 0.00008 0.00004 -0.00069 D92 -3.14075 -0.00000 -0.00005 0.00006 0.00001 -3.14075 D93 3.13615 0.00000 0.00003 0.00005 0.00007 3.13622 D94 -0.00387 0.00000 0.00001 0.00003 0.00004 -0.00383 D95 -0.00090 -0.00000 -0.00002 0.00003 0.00001 -0.00089 D96 3.14120 -0.00000 -0.00001 -0.00006 -0.00007 3.14113 D97 3.13912 0.00000 -0.00000 0.00005 0.00005 3.13917 D98 -0.00196 -0.00000 0.00001 -0.00005 -0.00003 -0.00199 D99 0.00101 0.00000 0.00004 -0.00006 -0.00001 0.00100 D100 -3.14108 -0.00000 0.00001 -0.00004 -0.00003 -3.14111 D101 -3.14109 0.00001 0.00003 0.00004 0.00007 -3.14102 D102 0.00000 0.00000 -0.00000 0.00005 0.00005 0.00006 D103 0.00051 -0.00000 -0.00001 -0.00003 -0.00004 0.00047 D104 3.14090 -0.00000 -0.00011 0.00013 0.00002 3.14092 D105 -3.14058 0.00000 0.00002 -0.00004 -0.00002 -3.14061 D106 -0.00019 -0.00000 -0.00008 0.00011 0.00004 -0.00016 Item Value Threshold Converged? Maximum Force 0.002504 0.000002 NO RMS Force 0.000228 0.000001 NO Maximum Displacement 0.051895 0.000006 NO RMS Displacement 0.007055 0.000004 NO Predicted change in Energy=-5.083784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177422 5.335569 7.728452 2 9 0 -0.358121 7.454860 1.371941 3 9 0 2.909103 10.169308 4.807229 4 8 0 2.669701 5.923223 5.014162 5 1 0 1.721116 5.726591 4.975417 6 7 0 5.260015 6.046469 1.671141 7 7 0 4.959837 8.127155 2.526373 8 7 0 4.756481 7.179614 3.486319 9 7 0 1.854409 7.722042 8.754330 10 7 0 -0.051886 9.153691 15.997613 11 6 0 5.256667 7.395255 1.463420 12 6 0 4.937773 5.951019 2.952791 13 6 0 4.375482 7.549362 4.835647 14 6 0 2.856766 7.325340 5.113695 15 6 0 1.976480 8.111283 4.077832 16 6 0 1.164068 7.415581 3.171734 17 6 0 0.425182 8.140552 2.244130 18 6 0 0.425698 9.538138 2.219259 19 6 0 1.255471 10.227582 3.095104 20 6 0 2.014893 9.505535 3.980683 21 6 0 2.501482 7.841422 6.461356 22 6 0 2.169647 7.118951 7.591492 23 6 0 1.759244 5.493289 9.361001 24 6 0 1.630647 6.844071 9.743699 25 6 0 1.271840 7.317320 11.094184 26 6 0 1.096674 6.424001 12.164649 27 6 0 0.756413 6.889937 13.428085 28 6 0 0.585748 8.268055 13.641259 29 6 0 0.760487 9.170538 12.577578 30 6 0 1.100343 8.694567 11.318937 31 6 0 0.234148 8.753070 14.943013 32 1 0 5.486345 7.849002 0.508799 33 1 0 4.825278 5.043275 3.526644 34 1 0 1.127641 6.334149 3.137523 35 1 0 -0.260833 10.041082 1.538597 36 1 0 2.500792 8.918535 6.584848 37 1 0 1.619684 4.614495 9.974689 38 1 0 1.228177 5.357212 12.024431 39 1 0 0.623904 6.194183 14.248715 40 1 0 0.629071 10.233951 12.742895 41 1 0 1.235666 9.385252 10.495453 42 1 0 4.624880 8.598965 4.969853 43 1 0 4.941164 6.942509 5.546023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164189 0.000000 3 F 5.695080 5.462982 0.000000 4 O 2.820469 4.977890 4.257860 0.000000 5 H 2.817857 4.505017 4.601884 0.969525 0.000000 6 N 6.833651 5.799701 5.688553 4.230923 4.852254 7 N 6.526593 5.483189 3.684861 4.036228 4.716973 8 N 5.296012 5.541255 3.754448 2.875322 3.679963 9 N 2.617636 7.711442 4.762468 4.229574 4.275485 10 N 9.376933 14.727188 11.619967 11.767716 11.678071 11 C 7.278371 5.615849 4.938369 4.633254 5.255348 12 C 5.550249 5.727749 5.034720 3.064992 3.806346 13 C 4.254488 5.866275 3.002531 2.363447 3.222993 14 C 3.355243 4.934875 2.860911 1.418038 1.965915 15 C 4.590425 3.633606 2.374294 2.478886 2.560786 16 C 5.110481 2.357511 3.647328 2.808666 2.533034 17 C 6.404378 1.358106 4.105507 4.198510 3.868666 18 C 7.147120 2.381673 3.641876 5.090642 4.878770 19 C 6.800714 3.641560 2.381022 4.920400 4.900135 20 C 5.608994 4.079460 1.386861 3.785474 3.918701 21 C 2.826632 5.850546 2.884674 2.408766 2.699906 22 C 1.788650 6.721998 4.195664 2.884865 2.997281 23 C 1.692620 8.494473 6.627531 4.461926 4.391951 24 C 2.575997 8.626389 6.087725 4.929109 4.898312 25 C 4.009435 9.858889 7.095089 6.392510 6.338105 26 C 4.693884 10.938996 8.452447 7.338573 7.249922 27 C 6.076277 12.120723 9.471405 8.682701 8.586712 28 C 6.789270 12.332410 9.330211 9.179754 9.101918 29 C 6.342611 11.391274 8.123572 8.449580 8.400978 30 C 5.033344 10.129498 6.917284 7.063527 7.030967 31 C 8.216174 13.645883 10.578054 10.607640 10.522529 32 H 8.330049 5.920992 5.522906 5.651585 6.215485 33 H 4.975115 6.109510 5.620306 2.762885 3.493091 34 H 4.814129 2.565299 4.546423 2.463450 2.024646 35 H 8.148696 2.593411 4.555095 6.133868 5.861287 36 H 3.774924 6.122918 2.211579 3.386366 3.658780 37 H 2.424169 9.272899 7.695531 5.236614 5.122477 38 H 4.399656 10.972330 8.835711 7.179292 7.075877 39 H 6.757549 12.975554 10.495972 9.462329 9.349683 40 H 7.178870 11.747191 8.256968 9.081842 9.046688 41 H 4.994309 9.460710 5.980889 6.639777 6.640200 42 H 4.924396 6.251739 2.331591 3.314255 4.084411 43 H 3.870855 6.765197 3.884240 2.545852 3.488948 6 7 8 9 10 6 N 0.000000 7 N 2.269534 0.000000 8 N 2.198280 1.364069 0.000000 9 N 8.035998 6.971029 6.038889 0.000000 10 N 15.592271 14.409907 13.548057 7.625531 0.000000 11 C 1.364691 1.324257 2.094948 8.052299 15.572912 12 C 1.324982 2.217631 1.351653 6.804521 14.329033 13 C 3.613196 2.451135 1.450021 4.662800 12.114658 14 C 4.388884 3.429293 2.505695 3.796881 11.413272 15 C 4.564780 3.362692 2.991037 4.694256 12.135982 16 C 4.571983 3.915443 3.613873 5.633459 13.000105 17 C 5.299916 4.543449 4.607232 6.678363 13.798997 18 C 5.988556 4.758530 5.091538 6.931563 13.791987 19 C 5.962026 4.296228 4.658351 6.217981 13.012961 20 C 5.275409 3.561971 3.629133 5.098461 12.198441 21 C 5.811843 4.648574 3.791287 2.385516 9.959013 22 C 6.763960 5.870014 4.852611 1.347325 8.929627 23 C 8.467311 7.993321 6.807276 2.311806 7.792519 24 C 8.886770 8.051062 7.002731 1.341549 6.875805 25 C 10.310885 9.362935 8.369068 2.445017 5.400751 26 C 11.295559 10.522411 9.448733 3.726842 4.843759 27 C 12.618225 11.749332 10.720222 4.872575 3.518579 28 C 13.041010 11.945425 11.031887 5.078357 2.596792 29 C 12.204750 10.943030 10.128314 4.232261 3.515234 30 C 10.834910 9.619087 8.775667 2.844580 4.840292 31 C 14.447408 13.300257 12.417048 6.479820 1.163827 32 H 2.156708 2.103612 3.137899 9.010874 16.500835 33 H 2.153668 3.244836 2.137826 6.582594 14.007402 34 H 4.394264 4.274822 3.742319 5.831205 13.218282 35 H 6.815736 5.647496 6.095495 7.868862 14.487727 36 H 6.325077 4.810863 4.208665 2.560480 9.755593 37 H 9.178860 8.886664 7.649724 3.346822 7.724898 38 H 11.132000 10.574071 9.416445 4.083889 5.642515 39 H 13.405623 12.647134 11.570585 5.834104 3.503430 40 H 12.710798 11.294753 10.585305 4.870297 3.496262 41 H 10.257257 8.885859 8.147940 2.486085 5.655544 42 H 4.219020 2.511054 2.057365 4.771453 11.991303 43 H 3.989896 3.243767 2.081516 4.519840 11.792184 11 12 13 14 15 11 C 0.000000 12 C 2.098985 0.000000 13 C 3.488861 2.532986 0.000000 14 C 4.369087 3.299827 1.560127 0.000000 15 C 4.255288 3.834282 2.577838 1.570230 0.000000 16 C 4.434875 4.053854 3.619348 2.577709 1.401794 17 C 4.950578 5.065543 4.761337 3.848580 2.402049 18 C 5.338680 5.810706 5.138239 4.379991 2.809827 19 C 5.166628 5.645228 4.465067 3.880962 2.442198 20 C 4.615083 4.715334 3.182759 2.597252 1.398161 21 C 5.724463 4.671099 2.498020 1.486188 2.455532 22 C 6.867263 5.526675 3.556072 2.579575 3.656207 23 C 8.844277 7.167826 5.617025 4.754006 5.900251 24 C 9.056205 7.605989 5.667498 4.813722 5.816140 25 C 10.422886 9.032615 6.989687 6.186946 7.096203 26 C 11.522378 9.991801 8.107484 7.322997 8.307683 27 C 12.793000 11.318001 9.346791 8.586625 9.508285 28 C 13.072070 11.770817 9.613397 8.874997 9.665291 29 C 12.119892 10.975042 8.696775 7.969234 8.651378 30 C 10.774714 9.604444 7.353304 6.592786 7.317202 31 C 14.448833 13.181085 10.989013 10.272878 11.022693 32 H 1.081637 3.142669 4.477210 5.328600 5.012578 33 H 3.158290 1.079797 2.862914 3.406111 4.222811 34 H 4.580112 3.833800 3.861196 2.806704 2.182410 35 H 6.119547 6.764175 6.210847 5.465894 3.895819 36 H 6.012010 5.285534 2.906683 2.197562 2.685459 37 H 9.664469 7.880550 6.528217 5.701606 6.864966 38 H 11.485526 9.818777 8.147985 7.367775 8.443536 39 H 13.651698 12.094069 10.223341 9.471736 10.437989 40 H 12.517963 11.521917 9.152441 8.463293 9.022447 41 H 10.084947 9.076966 6.727729 5.986193 6.584653 42 H 3.760738 3.343361 1.087142 2.183813 2.836822 43 H 4.119730 2.776314 1.092200 2.162911 3.508700 16 17 18 19 20 16 C 0.000000 17 C 1.389958 0.000000 18 C 2.440828 1.397807 0.000000 19 C 2.814530 2.401922 1.389590 0.000000 20 C 2.397125 2.721392 2.372597 1.371978 0.000000 21 C 3.576538 4.710147 5.018277 4.310215 3.026513 22 C 4.542405 5.716739 6.144486 5.542275 4.331014 23 C 6.508184 7.709576 8.315264 7.869484 6.716495 24 C 6.613247 7.705682 8.082517 7.469453 6.359512 25 C 7.923792 8.928493 9.187616 8.512061 7.479460 26 C 9.047668 10.090299 10.443124 9.836112 8.792968 27 C 10.277899 11.258534 11.522157 10.870116 9.883245 28 C 10.520081 11.398972 11.493511 10.747542 9.843807 29 C 9.576672 10.390064 10.370245 9.554039 8.694387 30 C 8.247229 9.116737 9.163563 8.366937 7.439358 31 C 11.883460 12.715081 12.749389 11.982914 11.131484 32 H 5.095209 5.358334 5.602589 5.499720 5.181607 33 H 4.377015 5.531619 6.424122 6.309262 5.293031 34 H 1.082586 2.134172 3.406094 3.895762 3.399386 35 H 3.404516 2.140189 1.089761 2.180980 3.380758 36 H 3.961697 4.873935 4.873221 3.929725 2.713364 37 H 7.371151 8.580294 9.263614 8.886399 7.746391 38 H 9.089072 10.200297 10.689504 10.171241 9.084569 39 H 11.157199 12.162973 12.487159 11.877299 10.878070 40 H 9.991824 10.707378 10.548575 9.668107 8.900981 41 H 7.584298 8.383942 8.317139 7.448159 6.562308 42 H 4.075641 5.027640 5.106950 4.185690 2.934682 43 H 4.486368 5.721179 6.180136 5.512082 4.193144 21 22 23 24 25 21 C 0.000000 22 C 1.381770 0.000000 23 C 3.804286 2.437697 0.000000 24 C 3.539328 2.235638 1.409825 0.000000 25 C 4.821805 3.621362 2.562923 1.475302 0.000000 26 C 6.042361 4.748472 3.027485 2.514475 1.405203 27 C 7.244716 6.009617 4.415594 3.786963 2.428047 28 C 7.443323 6.358369 5.234217 4.279079 2.803963 29 C 6.496598 5.572773 4.986586 3.768355 2.428242 30 C 5.127099 4.185669 3.809967 2.487355 1.405964 31 C 8.826687 7.775690 6.641607 5.712035 4.236940 32 H 6.659009 7.854808 9.889497 10.057817 11.405925 33 H 4.673562 5.280511 6.606270 7.218054 8.664056 34 H 3.899637 4.641070 6.311707 6.644892 8.018471 35 H 6.058253 7.147281 9.271091 9.006790 10.053716 36 H 1.084170 2.088419 4.470932 3.878002 4.940479 37 H 4.851199 3.500626 1.080911 2.241536 2.946104 38 H 6.224180 4.862205 2.719267 2.752175 2.170089 39 H 8.178121 6.896603 5.066557 4.661658 3.410619 40 H 6.977668 6.213980 5.931979 4.635689 3.411471 41 H 4.501071 3.800188 4.087602 2.679318 2.153168 42 H 2.703197 3.884791 6.094200 5.902092 7.098798 43 H 2.756434 3.449113 5.174834 5.346934 6.662321 26 27 28 29 30 26 C 0.000000 27 C 1.388936 0.000000 28 C 2.417014 1.404912 0.000000 29 C 2.797677 2.434034 1.405854 0.000000 30 C 2.422955 2.797049 2.416588 1.387886 0.000000 31 C 3.726636 2.457444 1.432978 2.458982 3.726612 32 H 12.536295 13.791302 14.023300 13.028262 11.696627 33 H 9.509155 10.862981 11.431459 10.745987 9.376935 34 H 9.027626 10.312243 10.694021 9.863799 8.515154 35 H 11.306594 12.341978 12.261107 11.120254 9.965990 36 H 6.271238 7.347650 7.340535 6.245397 4.941965 37 H 2.888560 4.224786 5.278376 5.317027 4.327090 38 H 1.083971 2.131208 3.391143 3.881515 3.413503 39 H 2.149339 1.084005 2.161343 3.416145 3.881046 40 H 3.881847 3.415864 2.161870 1.084180 2.149292 41 H 3.402137 3.880285 3.400973 2.146426 1.083275 42 H 8.303240 9.456612 9.571696 8.552059 7.262395 43 H 7.671712 8.924226 9.287603 8.478498 7.151794 31 32 33 34 35 31 C 0.000000 32 H 15.386664 0.000000 33 H 12.852024 4.173308 0.000000 34 H 12.083836 5.310676 3.935771 0.000000 35 H 13.475249 6.236646 7.402630 4.269165 0.000000 36 H 8.661638 6.853889 5.456509 4.522017 5.861001 37 H 6.612999 10.724559 7.213665 7.067259 10.205480 38 H 4.586726 12.528001 9.233097 8.941009 11.580523 39 H 2.679900 14.668574 11.573199 11.123485 13.308963 40 H 2.681322 13.377376 11.379391 10.378834 11.241238 41 H 4.602552 10.961824 8.961159 7.966180 9.104663 42 H 10.897990 4.604950 3.842648 4.551649 6.141939 43 H 10.664780 5.147094 2.774601 4.551256 7.260950 36 37 38 39 40 36 H 0.000000 37 H 5.549066 0.000000 38 H 6.625076 2.215028 0.000000 39 H 8.347435 4.664150 2.452163 0.000000 40 H 6.569262 6.342126 4.965651 4.311293 0.000000 41 H 4.136568 4.814435 4.308472 4.964288 2.477750 42 H 2.687394 7.067926 8.474292 10.386918 8.891561 43 H 3.307455 6.005410 7.633427 9.743489 9.012364 41 42 43 41 H 0.000000 42 H 6.529722 0.000000 43 H 6.647899 1.782093 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3097906 0.0578289 0.0546276 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.9091407071 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.003698 -0.002698 0.002793 Rot= 1.000000 0.000097 -0.000007 -0.000157 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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. Inv3: Mode=1 IEnd= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3152. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2924 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 835. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3016 858. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75270665 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000174185 -0.000100901 0.000071525 2 9 0.000047458 -0.000022961 0.000097278 3 9 -0.000129780 0.000153360 -0.000203127 4 8 -0.000245822 -0.000316423 0.000008390 5 1 0.000197682 -0.000014108 -0.000116083 6 7 -0.000118703 -0.000502287 -0.000029722 7 7 -0.000269527 0.000523375 0.000067451 8 7 0.000183373 0.000023494 -0.000373043 9 7 -0.000042312 0.000008127 -0.000321693 10 7 -0.000017330 -0.000165904 0.000194237 11 6 0.000079656 -0.000191707 0.000829109 12 6 0.000053855 0.000016040 -0.000443910 13 6 0.000141079 0.000007121 -0.000001222 14 6 0.000107047 0.000467521 -0.000124052 15 6 -0.000151785 -0.000503019 -0.000210231 16 6 0.000109962 0.000178008 0.000033441 17 6 -0.000045427 -0.000329157 -0.000151117 18 6 0.000122760 0.000474255 0.000059023 19 6 0.000112151 -0.000336853 0.000119102 20 6 -0.000195630 0.000595799 0.000049911 21 6 0.000021105 -0.000009032 0.000120710 22 6 0.000133066 0.000188209 0.000122083 23 6 0.000142889 0.000126635 0.000140633 24 6 -0.000074082 -0.000303553 0.000013620 25 6 -0.000012892 -0.000009559 0.000074600 26 6 0.000004888 -0.000135637 0.000050572 27 6 0.000003789 -0.000124259 0.000032548 28 6 -0.000003681 -0.000232977 0.000133492 29 6 0.000005351 0.000174348 -0.000058615 30 6 -0.000025136 0.000124195 0.000098513 31 6 0.000042437 0.000353233 -0.000405869 32 1 -0.000043084 -0.000032653 0.000106965 33 1 0.000033418 0.000055691 -0.000040506 34 1 -0.000017406 0.000001052 0.000056201 35 1 0.000002496 -0.000027123 0.000052981 36 1 0.000013499 -0.000072071 0.000007938 37 1 0.000008647 0.000030182 -0.000034479 38 1 -0.000017949 0.000082982 0.000034481 39 1 0.000013042 0.000001575 -0.000057113 40 1 0.000013963 -0.000029048 -0.000033396 41 1 -0.000018024 -0.000004898 0.000065043 42 1 0.000019101 -0.000161306 0.000058474 43 1 -0.000009960 0.000040231 -0.000094145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829109 RMS 0.000188564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608939 RMS 0.000139399 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 DE= -4.27D-05 DEPred=-5.08D-05 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 4.11D-02 DXNew= 2.3274D-01 1.2338D-01 Trust test= 8.40D-01 RLast= 4.11D-02 DXMaxT set to 1.38D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00797 0.01020 0.01067 0.01080 Eigenvalues --- 0.01244 0.01435 0.01491 0.01590 0.01630 Eigenvalues --- 0.01653 0.01733 0.01759 0.01904 0.01962 Eigenvalues --- 0.02020 0.02021 0.02066 0.02080 0.02085 Eigenvalues --- 0.02093 0.02129 0.02129 0.02148 0.02162 Eigenvalues --- 0.02165 0.02166 0.02218 0.02238 0.02261 Eigenvalues --- 0.02298 0.02402 0.02418 0.02450 0.02586 Eigenvalues --- 0.03357 0.04408 0.05451 0.06732 0.07246 Eigenvalues --- 0.07767 0.08216 0.09411 0.12041 0.12924 Eigenvalues --- 0.15723 0.15991 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16013 0.16057 Eigenvalues --- 0.16160 0.17241 0.19203 0.21916 0.22057 Eigenvalues --- 0.22475 0.22972 0.23345 0.23518 0.23611 Eigenvalues --- 0.23706 0.24015 0.24373 0.24892 0.24980 Eigenvalues --- 0.24996 0.24999 0.25069 0.25288 0.25756 Eigenvalues --- 0.25912 0.26472 0.27305 0.30837 0.31747 Eigenvalues --- 0.33181 0.34340 0.34797 0.34996 0.35068 Eigenvalues --- 0.35243 0.35370 0.35392 0.35416 0.35539 Eigenvalues --- 0.35621 0.35829 0.35873 0.35942 0.36739 Eigenvalues --- 0.38662 0.40568 0.41130 0.41373 0.41889 Eigenvalues --- 0.42390 0.42874 0.43722 0.44782 0.44825 Eigenvalues --- 0.45739 0.45800 0.46134 0.46155 0.47468 Eigenvalues --- 0.48049 0.48895 0.50135 0.50451 0.52063 Eigenvalues --- 0.52403 0.52985 0.53419 0.54669 0.54931 Eigenvalues --- 0.58527 0.63158 1.25606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.88773490D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99441 -0.00723 0.05278 -0.03996 Iteration 1 RMS(Cart)= 0.00497684 RMS(Int)= 0.00000854 Iteration 2 RMS(Cart)= 0.00001302 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38006 0.00012 0.00009 0.00049 0.00058 3.38064 R2 3.19859 0.00001 0.00011 0.00039 0.00049 3.19908 R3 2.56645 -0.00008 -0.00005 -0.00033 -0.00039 2.56606 R4 2.62079 -0.00013 0.00000 -0.00061 -0.00061 2.62018 R5 1.83214 -0.00019 0.00006 -0.00021 -0.00015 1.83198 R6 2.67970 0.00034 0.00004 0.00080 0.00084 2.68054 R7 2.57889 0.00014 -0.00002 0.00019 0.00017 2.57907 R8 2.50385 -0.00051 -0.00002 -0.00050 -0.00053 2.50333 R9 2.57772 -0.00033 0.00002 -0.00025 -0.00024 2.57748 R10 2.50248 -0.00009 0.00000 -0.00012 -0.00012 2.50236 R11 2.55425 0.00019 0.00004 0.00024 0.00028 2.55453 R12 2.74014 -0.00010 -0.00003 -0.00027 -0.00030 2.73984 R13 2.54608 -0.00012 0.00002 -0.00037 -0.00035 2.54572 R14 2.53516 0.00022 -0.00000 0.00040 0.00040 2.53556 R15 2.19931 0.00012 -0.00001 0.00007 0.00005 2.19937 R16 2.04400 -0.00012 0.00001 -0.00018 -0.00017 2.04383 R17 2.04052 -0.00007 0.00002 -0.00011 -0.00010 2.04042 R18 2.94821 0.00003 -0.00004 -0.00006 -0.00010 2.94811 R19 2.05440 -0.00014 0.00005 -0.00027 -0.00022 2.05418 R20 2.06396 -0.00009 0.00004 -0.00018 -0.00014 2.06382 R21 2.96730 0.00023 -0.00025 0.00096 0.00071 2.96802 R22 2.80849 0.00019 0.00007 0.00027 0.00034 2.80883 R23 2.64901 -0.00017 0.00004 -0.00031 -0.00028 2.64873 R24 2.64214 0.00058 -0.00017 0.00110 0.00093 2.64307 R25 2.62664 -0.00006 0.00003 -0.00007 -0.00004 2.62660 R26 2.04579 -0.00000 0.00000 0.00003 0.00003 2.04582 R27 2.64147 0.00027 -0.00003 0.00063 0.00060 2.64207 R28 2.62594 -0.00018 -0.00003 -0.00069 -0.00072 2.62523 R29 2.05935 -0.00005 0.00000 -0.00013 -0.00013 2.05922 R30 2.59266 -0.00032 -0.00000 -0.00067 -0.00067 2.59199 R31 2.61117 0.00011 0.00005 0.00013 0.00019 2.61135 R32 2.04878 -0.00007 0.00003 -0.00019 -0.00016 2.04862 R33 2.66418 -0.00017 -0.00003 -0.00053 -0.00056 2.66363 R34 2.04263 -0.00005 0.00001 -0.00010 -0.00009 2.04254 R35 2.78792 0.00013 -0.00001 0.00027 0.00026 2.78818 R36 2.65545 0.00007 -0.00002 0.00012 0.00010 2.65555 R37 2.65689 0.00013 -0.00002 0.00026 0.00024 2.65713 R38 2.62471 -0.00007 0.00002 -0.00019 -0.00017 2.62454 R39 2.04841 -0.00009 0.00003 -0.00015 -0.00012 2.04829 R40 2.65490 0.00009 -0.00002 0.00019 0.00017 2.65507 R41 2.04847 -0.00005 0.00002 -0.00008 -0.00006 2.04841 R42 2.65668 0.00005 -0.00001 0.00010 0.00008 2.65676 R43 2.70794 -0.00013 0.00003 -0.00026 -0.00024 2.70770 R44 2.62272 -0.00013 0.00003 -0.00025 -0.00022 2.62250 R45 2.04880 -0.00003 0.00002 -0.00004 -0.00003 2.04877 R46 2.04709 -0.00005 0.00002 -0.00012 -0.00010 2.04699 A1 1.55067 0.00006 0.00004 -0.00015 -0.00012 1.55055 A2 1.90965 0.00011 -0.00014 0.00043 0.00030 1.90995 A3 1.79039 -0.00044 0.00005 -0.00087 -0.00081 1.78958 A4 1.78684 -0.00058 0.00005 -0.00111 -0.00106 1.78578 A5 1.91094 0.00030 -0.00004 0.00054 0.00049 1.91144 A6 2.11403 -0.00024 -0.00002 -0.00055 -0.00057 2.11346 A7 2.25794 -0.00006 0.00006 -0.00001 0.00006 2.25800 A8 1.96339 0.00008 0.00009 -0.00003 0.00006 1.96345 A9 2.00934 0.00061 -0.00005 0.00125 0.00119 2.01053 A10 2.15128 -0.00028 0.00002 -0.00055 -0.00053 2.15075 A11 2.12253 -0.00032 0.00003 -0.00068 -0.00064 2.12189 A12 1.92725 0.00010 -0.00001 0.00020 0.00019 1.92744 A13 2.21425 -0.00006 -0.00003 -0.00005 -0.00008 2.21417 A14 2.14168 -0.00004 0.00003 -0.00014 -0.00011 2.14157 A15 1.96602 -0.00013 0.00005 -0.00041 -0.00036 1.96566 A16 1.87632 0.00007 -0.00011 0.00063 0.00052 1.87684 A17 1.90442 -0.00001 0.00013 -0.00035 -0.00022 1.90420 A18 1.91766 0.00006 -0.00014 0.00047 0.00033 1.91799 A19 1.88439 0.00006 0.00002 -0.00009 -0.00007 1.88433 A20 1.91488 -0.00005 0.00005 -0.00027 -0.00022 1.91466 A21 1.83163 -0.00015 0.00017 -0.00122 -0.00105 1.83058 A22 1.95481 -0.00011 0.00005 -0.00102 -0.00097 1.95385 A23 1.95569 0.00011 0.00031 -0.00035 -0.00004 1.95566 A24 1.93509 0.00022 -0.00024 0.00111 0.00087 1.93596 A25 1.92246 -0.00005 -0.00008 0.00057 0.00049 1.92295 A26 1.86541 -0.00001 -0.00021 0.00092 0.00071 1.86612 A27 2.09775 -0.00034 0.00029 -0.00122 -0.00092 2.09683 A28 2.12888 0.00045 -0.00039 0.00140 0.00101 2.12989 A29 2.05547 -0.00011 0.00008 -0.00014 -0.00005 2.05541 A30 2.07213 0.00013 -0.00004 0.00059 0.00055 2.07269 A31 2.13612 -0.00010 0.00005 -0.00050 -0.00045 2.13567 A32 2.07378 -0.00003 -0.00002 -0.00006 -0.00009 2.07369 A33 2.06218 -0.00006 0.00004 -0.00014 -0.00010 2.06208 A34 2.08701 0.00013 -0.00005 0.00042 0.00037 2.08739 A35 2.13314 -0.00008 0.00000 -0.00029 -0.00029 2.13285 A36 2.07725 -0.00004 -0.00007 -0.00066 -0.00073 2.07651 A37 2.06272 0.00001 0.00004 0.00035 0.00039 2.06312 A38 2.14228 0.00003 0.00003 0.00028 0.00030 2.14258 A39 2.06718 0.00018 0.00012 0.00150 0.00162 2.06880 A40 2.04158 0.00037 -0.00018 0.00157 0.00139 2.04296 A41 2.08255 -0.00029 0.00029 -0.00066 -0.00037 2.08218 A42 2.15850 -0.00008 -0.00011 -0.00097 -0.00108 2.15742 A43 2.23636 0.00032 0.00023 0.00048 0.00071 2.23707 A44 2.03581 -0.00015 -0.00016 -0.00000 -0.00016 2.03564 A45 2.01102 -0.00017 -0.00007 -0.00048 -0.00054 2.01047 A46 1.96193 -0.00011 -0.00010 0.00002 -0.00009 1.96184 A47 2.19309 0.00022 0.00015 0.00025 0.00040 2.19349 A48 2.12709 -0.00011 -0.00003 -0.00026 -0.00029 2.12680 A49 1.95372 0.00000 -0.00004 0.00004 -0.00000 1.95372 A50 2.09872 -0.00001 0.00006 -0.00011 -0.00005 2.09867 A51 2.23074 0.00001 -0.00003 0.00006 0.00003 2.23077 A52 1.99504 -0.00003 0.00001 0.00012 0.00013 1.99517 A53 2.10101 0.00005 -0.00003 -0.00003 -0.00007 2.10095 A54 2.18709 -0.00003 0.00003 -0.00008 -0.00005 2.18704 A55 2.12202 -0.00004 0.00006 -0.00020 -0.00014 2.12187 A56 2.08315 0.00003 -0.00003 0.00015 0.00012 2.08327 A57 2.07802 0.00002 -0.00004 0.00005 0.00002 2.07804 A58 2.10625 -0.00002 0.00002 -0.00003 -0.00001 2.10624 A59 2.10829 0.00004 -0.00003 0.00012 0.00008 2.10837 A60 2.06864 -0.00001 0.00001 -0.00008 -0.00007 2.06857 A61 2.09076 -0.00004 0.00003 -0.00013 -0.00010 2.09066 A62 2.09817 -0.00002 0.00003 -0.00011 -0.00008 2.09809 A63 2.09425 0.00006 -0.00006 0.00024 0.00018 2.09443 A64 2.09417 0.00009 -0.00007 0.00025 0.00018 2.09435 A65 2.09400 0.00005 0.00001 -0.00004 -0.00003 2.09397 A66 2.09502 -0.00014 0.00006 -0.00021 -0.00015 2.09487 A67 2.09028 -0.00007 0.00005 -0.00019 -0.00014 2.09014 A68 2.09349 0.00006 -0.00006 0.00025 0.00019 2.09368 A69 2.09941 0.00000 0.00001 -0.00005 -0.00004 2.09937 A70 2.10689 0.00003 -0.00000 0.00005 0.00005 2.10694 A71 2.08037 0.00003 -0.00005 0.00012 0.00007 2.08045 A72 2.09592 -0.00005 0.00005 -0.00017 -0.00012 2.09580 A73 3.14779 -0.00049 0.00122 -0.00756 -0.00634 3.14144 A74 3.14106 0.00002 0.00007 0.00080 0.00087 3.14193 D1 -0.00441 -0.00010 -0.00088 -0.00309 -0.00397 -0.00838 D2 3.08789 -0.00008 -0.00060 -0.00291 -0.00351 3.08439 D3 -0.00057 0.00009 0.00092 0.00298 0.00391 0.00333 D4 3.13667 0.00003 0.00023 0.00084 0.00107 3.13775 D5 -2.91878 0.00000 0.00050 0.00269 0.00320 -2.91558 D6 -0.81793 0.00011 0.00035 0.00272 0.00307 -0.81486 D7 1.27832 0.00009 0.00033 0.00294 0.00328 1.28159 D8 0.00342 -0.00010 -0.00035 -0.00237 -0.00272 0.00069 D9 3.13559 0.00002 0.00006 0.00050 0.00055 3.13614 D10 -0.00437 0.00004 0.00009 0.00090 0.00099 -0.00338 D11 3.13681 0.00005 0.00004 0.00119 0.00123 3.13804 D12 -0.00178 -0.00008 -0.00036 -0.00203 -0.00239 -0.00417 D13 -3.12075 -0.00006 -0.00021 -0.00130 -0.00152 -3.12226 D14 -0.00105 0.00012 0.00045 0.00276 0.00321 0.00216 D15 -3.13339 -0.00001 0.00005 -0.00006 -0.00001 -3.13340 D16 0.00409 0.00003 0.00017 0.00072 0.00090 0.00499 D17 -3.13711 0.00002 0.00022 0.00044 0.00066 -3.13644 D18 3.12063 0.00000 0.00001 -0.00009 -0.00008 3.12055 D19 -0.02057 -0.00001 0.00006 -0.00037 -0.00031 -0.02089 D20 1.78932 0.00001 -0.00033 0.00032 -0.00001 1.78931 D21 -0.32576 -0.00003 -0.00011 -0.00045 -0.00055 -0.32631 D22 -2.40139 -0.00001 -0.00018 -0.00029 -0.00047 -2.40186 D23 -1.32468 0.00003 -0.00015 0.00120 0.00105 -1.32363 D24 2.84343 -0.00001 0.00007 0.00043 0.00051 2.84394 D25 0.76780 0.00001 0.00000 0.00059 0.00059 0.76839 D26 0.00841 0.00008 0.00058 0.00232 0.00290 0.01131 D27 -3.08603 0.00004 0.00031 0.00212 0.00244 -3.08359 D28 -0.00902 -0.00001 0.00013 -0.00002 0.00011 -0.00892 D29 3.14156 -0.00003 -0.00017 -0.00083 -0.00100 3.14056 D30 1.12798 -0.00006 0.00036 0.00154 0.00190 1.12988 D31 -0.98589 0.00005 0.00033 0.00290 0.00322 -0.98267 D32 -3.04704 -0.00005 0.00078 0.00071 0.00149 -3.04554 D33 -3.06386 -0.00002 0.00016 0.00239 0.00255 -3.06131 D34 1.10544 0.00009 0.00013 0.00375 0.00388 1.10932 D35 -0.95570 -0.00000 0.00058 0.00157 0.00215 -0.95355 D36 -0.97603 -0.00001 0.00015 0.00229 0.00244 -0.97359 D37 -3.08990 0.00010 0.00012 0.00365 0.00376 -3.08614 D38 1.13214 0.00001 0.00057 0.00146 0.00203 1.13417 D39 -0.03276 0.00003 0.00078 -0.00590 -0.00511 -0.03787 D40 -3.12322 -0.00000 0.00103 -0.00694 -0.00591 -3.12913 D41 2.00677 -0.00009 0.00087 -0.00735 -0.00648 2.00029 D42 -1.08369 -0.00012 0.00112 -0.00839 -0.00727 -1.09096 D43 -2.18091 -0.00003 0.00051 -0.00545 -0.00494 -2.18586 D44 1.01181 -0.00006 0.00075 -0.00649 -0.00574 1.00607 D45 0.12742 0.00001 0.00045 0.00105 0.00151 0.12893 D46 -3.01581 -0.00001 0.00058 0.00008 0.00066 -3.01515 D47 -1.90457 0.00016 0.00011 0.00242 0.00252 -1.90204 D48 1.23538 0.00014 0.00023 0.00145 0.00168 1.23706 D49 2.27503 -0.00008 0.00057 0.00019 0.00076 2.27579 D50 -0.86821 -0.00009 0.00069 -0.00078 -0.00009 -0.86829 D51 -3.11147 -0.00001 0.00016 -0.00051 -0.00034 -3.11181 D52 -0.02191 0.00001 -0.00010 0.00002 -0.00008 -0.02199 D53 -0.01889 0.00003 -0.00008 0.00054 0.00045 -0.01844 D54 3.07067 0.00005 -0.00034 0.00106 0.00072 3.07138 D55 0.04372 0.00004 -0.00033 0.00227 0.00194 0.04566 D56 -3.13423 -0.00001 -0.00007 0.00016 0.00009 -3.13414 D57 -3.04792 0.00002 -0.00010 0.00129 0.00119 -3.04673 D58 0.05731 -0.00003 0.00017 -0.00083 -0.00066 0.05664 D59 -3.14143 0.00002 0.00011 0.00012 0.00023 -3.14120 D60 -0.04427 -0.00001 -0.00002 -0.00016 -0.00019 -0.04446 D61 0.05031 0.00000 0.00036 -0.00038 -0.00001 0.05030 D62 -3.13571 -0.00003 0.00023 -0.00066 -0.00043 -3.13615 D63 -3.11499 -0.00004 -0.00009 -0.00033 -0.00041 -3.11540 D64 0.07175 -0.00000 -0.00002 0.00045 0.00044 0.07219 D65 0.07165 -0.00000 0.00005 -0.00002 0.00003 0.07167 D66 -3.02480 0.00003 0.00012 0.00076 0.00088 -3.02392 D67 -0.03360 0.00001 0.00003 -0.00022 -0.00019 -0.03379 D68 3.06068 -0.00003 -0.00005 -0.00103 -0.00108 3.05960 D69 3.07384 -0.00002 0.00012 -0.00145 -0.00133 3.07251 D70 -0.03058 0.00001 -0.00014 0.00066 0.00053 -0.03006 D71 0.06487 0.00000 -0.00005 -0.00016 -0.00021 0.06466 D72 -3.13038 0.00003 0.00025 0.00005 0.00030 -3.13009 D73 -3.07510 0.00002 -0.00017 0.00080 0.00063 -3.07447 D74 0.01283 0.00005 0.00013 0.00101 0.00113 0.01397 D75 0.00556 -0.00007 -0.00082 -0.00241 -0.00323 0.00233 D76 3.13765 -0.00005 -0.00050 -0.00156 -0.00206 3.13559 D77 -3.13128 -0.00000 -0.00006 -0.00007 -0.00013 -3.13141 D78 0.00081 0.00002 0.00026 0.00079 0.00104 0.00185 D79 -3.08594 0.00001 0.00021 0.00032 0.00053 -3.08541 D80 0.05562 0.00001 0.00019 0.00036 0.00055 0.05616 D81 0.06570 -0.00001 -0.00013 -0.00058 -0.00071 0.06499 D82 -3.07593 -0.00001 -0.00015 -0.00054 -0.00069 -3.07663 D83 -3.13949 0.00000 0.00000 0.00009 0.00009 -3.13941 D84 0.00688 -0.00000 0.00001 -0.00000 0.00001 0.00689 D85 0.00214 0.00000 0.00003 0.00005 0.00007 0.00221 D86 -3.13467 0.00000 0.00004 -0.00004 -0.00000 -3.13468 D87 3.13960 -0.00000 0.00000 -0.00004 -0.00004 3.13957 D88 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00085 D89 -0.00202 -0.00000 -0.00002 0.00000 -0.00002 -0.00205 D90 3.14070 0.00000 -0.00002 0.00005 0.00003 3.14072 D91 -0.00069 -0.00000 -0.00001 -0.00003 -0.00004 -0.00074 D92 -3.14075 -0.00000 -0.00000 -0.00006 -0.00007 -3.14081 D93 3.13622 0.00000 -0.00002 0.00006 0.00004 3.13626 D94 -0.00383 0.00000 -0.00001 0.00002 0.00001 -0.00382 D95 -0.00089 -0.00000 -0.00001 -0.00003 -0.00004 -0.00093 D96 3.14113 -0.00000 -0.00001 -0.00006 -0.00006 3.14107 D97 3.13917 -0.00000 -0.00002 0.00001 -0.00001 3.13915 D98 -0.00199 -0.00000 -0.00001 -0.00003 -0.00004 -0.00203 D99 0.00100 0.00000 0.00002 0.00007 0.00009 0.00109 D100 -3.14111 0.00000 0.00001 0.00000 0.00001 -3.14110 D101 -3.14102 0.00000 0.00001 0.00010 0.00011 -3.14091 D102 0.00006 0.00000 -0.00000 0.00003 0.00003 0.00009 D103 0.00047 -0.00000 0.00000 -0.00006 -0.00006 0.00042 D104 3.14092 -0.00000 -0.00000 -0.00010 -0.00011 3.14082 D105 -3.14061 0.00000 0.00001 0.00001 0.00002 -3.14058 D106 -0.00016 -0.00000 0.00001 -0.00003 -0.00003 -0.00018 Item Value Threshold Converged? Maximum Force 0.000609 0.000002 NO RMS Force 0.000139 0.000001 NO Maximum Displacement 0.022298 0.000006 NO RMS Displacement 0.004978 0.000004 NO Predicted change in Energy=-9.428422D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173725 5.334301 7.729451 2 9 0 -0.346321 7.453670 1.361623 3 9 0 2.899496 10.173499 4.813056 4 8 0 2.666299 5.922893 5.012605 5 1 0 1.717696 5.727608 4.969765 6 7 0 5.255217 6.047884 1.669301 7 7 0 4.961390 8.128014 2.530413 8 7 0 4.755144 7.178158 3.487272 9 7 0 1.851176 7.721417 8.754103 10 7 0 -0.048090 9.149688 16.001165 11 6 0 5.258243 7.397524 1.466578 12 6 0 4.931994 5.950273 2.950252 13 6 0 4.374827 7.545538 4.837266 14 6 0 2.855353 7.325077 5.113726 15 6 0 1.976641 8.112170 4.076828 16 6 0 1.169832 7.416162 3.166198 17 6 0 0.431448 8.140378 2.237638 18 6 0 0.426887 9.538330 2.216258 19 6 0 1.251131 10.227552 3.096885 20 6 0 2.010193 9.507317 3.983697 21 6 0 2.499477 7.840357 6.461735 22 6 0 2.166969 7.117944 7.591831 23 6 0 1.760815 5.493187 9.363498 24 6 0 1.629654 6.843858 9.744628 25 6 0 1.271820 7.317927 11.095235 26 6 0 1.099678 6.425228 12.166777 27 6 0 0.760238 6.891671 13.430149 28 6 0 0.587403 8.269787 13.642179 29 6 0 0.759182 9.171741 12.577510 30 6 0 1.098176 8.695200 11.318984 31 6 0 0.236573 8.755389 14.943784 32 1 0 5.490018 7.853167 0.513469 33 1 0 4.815882 5.041442 3.521561 34 1 0 1.137337 6.334668 3.129579 35 1 0 -0.259480 10.040804 1.535196 36 1 0 2.499646 8.917299 6.585976 37 1 0 1.623456 4.614834 9.978229 38 1 0 1.232850 5.358597 12.027432 39 1 0 0.630033 6.196376 14.251495 40 1 0 0.626111 10.235070 12.741932 41 1 0 1.231119 9.385393 10.494771 42 1 0 4.627539 8.593780 4.974932 43 1 0 4.938226 6.934826 5.546036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.168792 0.000000 3 F 5.696485 5.463075 0.000000 4 O 2.823176 4.974819 4.261673 0.000000 5 H 2.824627 4.500905 4.602951 0.969443 0.000000 6 N 6.835950 5.783435 5.696782 4.230343 4.848680 7 N 6.527319 5.476551 3.694033 4.036245 4.715288 8 N 5.297133 5.533465 3.764732 2.874996 3.678040 9 N 2.617684 7.716828 4.758522 4.230594 4.279521 10 N 9.376294 14.740475 11.615086 11.769816 11.684195 11 C 7.279747 5.605828 4.946579 4.633251 5.253229 12 C 5.552315 5.713541 5.043484 3.063890 3.802594 13 C 4.254310 5.863256 3.013863 2.362792 3.222231 14 C 3.357055 4.934119 2.864588 1.418480 1.966442 15 C 4.593153 3.633471 2.375452 2.478758 2.559399 16 C 5.115195 2.357248 3.647847 2.806864 2.530657 17 C 6.408557 1.357901 4.105803 4.196694 3.865283 18 C 7.149866 2.382028 3.641510 5.089784 4.875406 19 C 6.801158 3.641072 2.380183 4.919632 4.896413 20 C 5.609944 4.079938 1.386540 3.786452 3.917152 21 C 2.827283 5.853139 2.884738 2.409248 2.702010 22 C 1.788957 6.726428 4.194592 2.886154 3.001684 23 C 1.692882 8.503736 6.626345 4.464843 4.400193 24 C 2.575988 8.634299 6.084358 4.931009 4.904394 25 C 4.009577 9.868131 7.090091 6.394458 6.344234 26 C 4.693993 10.949884 8.447846 7.340901 7.257107 27 C 6.076290 12.132173 9.465786 8.684851 8.593594 28 C 6.789245 12.343011 9.323267 9.181463 9.107743 29 C 6.342756 11.400440 8.116108 8.451030 8.405866 30 C 5.033606 10.137899 6.910660 7.065063 7.035835 31 C 8.216021 13.656842 10.570423 10.609190 10.528163 32 H 8.331439 5.911161 5.530027 5.651687 6.213453 33 H 4.977258 6.093646 5.628366 2.760593 3.488105 34 H 4.820130 2.564970 4.547079 2.460299 2.022777 35 H 8.151101 2.594404 4.554241 6.132679 5.857402 36 H 3.775134 6.126630 2.209335 3.386700 3.660288 37 H 2.424342 9.283583 7.694547 5.239844 5.131458 38 H 4.399827 10.983742 8.832226 7.181992 7.083919 39 H 6.757457 12.987796 10.490572 9.464580 9.356990 40 H 7.178970 11.755562 8.248584 9.082936 9.050709 41 H 4.994682 9.467538 5.973816 6.640994 6.643932 42 H 4.922680 6.252610 2.346881 3.313837 4.084379 43 H 3.869295 6.760544 3.896497 2.543661 3.487303 6 7 8 9 10 6 N 0.000000 7 N 2.270416 0.000000 8 N 2.198320 1.363943 0.000000 9 N 8.036332 6.969438 6.038847 0.000000 10 N 15.593222 14.408326 13.548266 7.626734 0.000000 11 C 1.364783 1.324191 2.093904 8.051151 15.571817 12 C 1.324703 2.218036 1.351801 6.805371 14.330520 13 C 3.613040 2.450491 1.449860 4.662763 12.114790 14 C 4.388010 3.428353 2.505224 3.797078 11.414706 15 C 4.561417 3.361603 2.989989 4.695246 12.139432 16 C 4.561058 3.909842 3.607519 5.637561 13.008644 17 C 5.288694 4.539410 4.602369 6.682475 13.808814 18 C 5.982903 4.759138 5.091139 6.933483 13.798562 19 C 5.961571 4.300579 4.661472 6.216501 13.014231 20 C 5.277716 3.567083 3.634031 5.096223 12.197703 21 C 5.811582 4.647478 3.791302 2.385245 9.960180 22 C 6.764516 5.869155 4.852802 1.347138 8.930362 23 C 8.468719 7.992312 6.806994 2.311826 7.791069 24 C 8.887586 8.049498 7.002496 1.341760 6.875749 25 C 10.311581 9.360841 8.368644 2.445273 5.400523 26 C 11.296367 10.520067 9.447918 3.727090 4.841754 27 C 12.618810 11.746593 10.719242 4.872784 3.515986 28 C 13.041286 11.942495 11.031041 5.078495 2.596708 29 C 12.204993 10.940388 10.127908 4.232533 3.517611 30 C 10.835389 9.616917 8.775565 2.844974 4.841829 31 C 14.447466 13.296965 12.415990 6.479829 1.163855 32 H 2.156415 2.103105 3.136747 9.009249 16.499101 33 H 2.153325 3.245069 2.137854 6.584166 14.009869 34 H 4.378537 4.265967 3.732017 5.836773 13.229033 35 H 6.809793 5.648603 6.095228 7.870645 14.494932 36 H 6.324587 4.809443 4.208783 2.559575 9.756575 37 H 9.180502 8.885618 7.649224 3.346820 7.722352 38 H 11.133079 10.571899 9.415503 4.084107 5.639479 39 H 13.406193 12.644194 11.569311 5.834232 3.499035 40 H 12.710795 11.292008 10.585006 4.870525 3.500744 41 H 10.257741 8.884083 8.148355 2.486607 5.657942 42 H 4.219332 2.510790 2.057523 4.769837 11.989510 43 H 3.989515 3.243180 2.081163 4.521094 11.793162 11 12 13 14 15 11 C 0.000000 12 C 2.098157 0.000000 13 C 3.487674 2.533007 0.000000 14 C 4.368160 3.298961 1.560075 0.000000 15 C 4.253591 3.831068 2.578883 1.570608 0.000000 16 C 4.427658 4.043429 3.616794 2.577236 1.401647 17 C 4.944120 5.055620 4.760477 3.848625 2.402298 18 C 5.337328 5.805935 5.140733 4.380783 2.810229 19 C 5.169518 5.644942 4.469855 3.881436 2.441617 20 C 4.619193 4.717785 3.188832 2.598737 1.398654 21 C 5.723503 4.671195 2.498550 1.486367 2.456628 22 C 6.866795 5.527483 3.555995 2.580267 3.657863 23 C 8.844199 7.169032 5.615335 4.755460 5.903774 24 C 9.055348 7.607068 5.666616 4.814474 5.818331 25 C 10.421562 9.033720 6.988751 6.187575 7.098284 26 C 11.520994 9.992826 8.105766 7.323773 8.310363 27 C 12.791206 11.318922 9.345075 8.587213 9.510724 28 C 13.069921 11.771699 9.612263 8.875279 9.666994 29 C 12.117847 10.976079 8.696482 7.969453 8.652543 30 C 10.773116 9.605647 7.353287 6.593188 7.318501 31 C 14.446316 13.181823 10.987747 10.272966 11.024169 32 H 1.081548 3.141705 4.475880 5.327542 5.010831 33 H 3.157493 1.079745 2.862884 3.404945 4.218884 34 H 4.569147 3.818290 3.855353 2.805233 2.182024 35 H 6.118571 6.759159 6.213439 5.466557 3.896121 36 H 6.010641 5.285645 2.907924 2.197548 2.686557 37 H 9.664536 7.881769 6.525992 5.703190 6.868962 38 H 11.484453 9.819824 8.145749 7.368778 8.446745 39 H 13.649806 12.094855 10.221127 9.472320 10.440665 40 H 12.515667 11.522894 9.152606 8.463279 9.023007 41 H 10.083533 9.078342 6.728695 5.986542 6.585355 42 H 3.759969 3.343673 1.087027 2.183922 2.840035 43 H 4.118068 2.776235 1.092127 2.162764 3.509373 16 17 18 19 20 16 C 0.000000 17 C 1.389937 0.000000 18 C 2.440891 1.398122 0.000000 19 C 2.813419 2.401349 1.389212 0.000000 20 C 2.397381 2.722072 2.373112 1.371623 0.000000 21 C 3.578891 4.712722 5.020241 4.310369 3.026355 22 C 4.546366 5.720558 6.146783 5.541927 4.330393 23 C 6.515645 7.717041 8.320192 7.870479 6.716970 24 C 6.619268 7.711780 8.085987 7.468945 6.358234 25 C 7.930302 8.935305 9.191319 8.511166 7.477472 26 C 9.055236 10.098321 10.447817 9.835830 8.791536 27 C 10.285501 11.266750 11.526807 10.869471 9.881266 28 C 10.526826 11.406341 11.497245 10.746004 9.840837 29 C 9.582457 10.396349 10.373059 9.551911 8.690872 30 C 8.252817 9.122674 9.166303 8.365070 7.436244 31 C 11.890165 12.722513 12.753005 11.981052 11.128100 32 H 5.088413 5.352045 5.601299 5.502718 5.185352 33 H 4.365691 5.520428 6.417872 6.307419 5.294289 34 H 1.082602 2.134110 3.406221 3.894684 3.399573 35 H 3.404680 2.140660 1.089691 2.180755 3.381004 36 H 3.964429 4.877406 4.876109 3.930560 2.712847 37 H 7.379498 8.588778 9.269347 8.887864 7.747281 38 H 9.097198 10.208850 10.694806 10.171614 9.083931 39 H 11.165262 12.171743 12.492272 11.876930 10.876343 40 H 9.996827 10.712880 10.550590 9.665279 8.896739 41 H 7.588782 8.388670 8.318892 7.445694 6.558651 42 H 4.076032 5.030460 5.113504 4.194807 2.944078 43 H 4.482868 5.719257 6.182057 5.516798 4.199046 21 22 23 24 25 21 C 0.000000 22 C 1.381868 0.000000 23 C 3.804610 2.437951 0.000000 24 C 3.539349 2.235702 1.409531 0.000000 25 C 4.821764 3.621481 2.562754 1.475441 0.000000 26 C 6.042312 4.748589 3.027240 2.514545 1.405257 27 C 7.244567 6.009662 4.415264 3.786982 2.428009 28 C 7.443065 6.358339 5.233881 4.279072 2.803816 29 C 6.496455 5.572875 4.986472 3.768551 2.428283 30 C 5.127111 4.185895 3.809974 2.487676 1.406092 31 C 8.826278 7.775530 6.641149 5.711904 4.236668 32 H 6.657729 7.854070 9.889362 10.056610 11.404098 33 H 4.673786 5.281638 6.608005 7.219925 8.666216 34 H 3.902024 4.646005 6.321279 6.652859 8.027239 35 H 6.060083 7.149377 9.276031 9.010220 10.057500 36 H 1.084085 2.088085 4.470464 3.877258 4.939531 37 H 4.851509 3.500838 1.080863 2.241241 2.945856 38 H 6.224184 4.862349 2.719082 2.752208 2.170135 39 H 8.177889 6.896563 5.066129 4.661580 3.410534 40 H 6.977466 6.214037 5.931849 4.635865 3.411491 41 H 4.501250 3.800553 4.087741 2.679728 2.153283 42 H 2.703123 3.883382 6.090263 5.899113 7.095545 43 H 2.757895 3.449446 5.171777 5.346316 6.662050 26 27 28 29 30 26 C 0.000000 27 C 1.388847 0.000000 28 C 2.416946 1.405002 0.000000 29 C 2.797851 2.434278 1.405898 0.000000 30 C 2.423124 2.797130 2.416423 1.387767 0.000000 31 C 3.726441 2.457389 1.432853 2.458805 3.726279 32 H 12.534500 13.788977 14.020422 13.025380 11.694291 33 H 9.511299 10.865160 11.433685 10.748321 9.379290 34 H 9.037731 10.322509 10.703358 9.871950 8.522910 35 H 11.311509 12.346934 12.265103 11.123203 9.968771 36 H 6.270221 7.346524 7.339342 6.244393 4.941135 37 H 2.888186 4.224320 5.277936 5.316825 4.327000 38 H 1.083907 2.131031 3.391022 3.881625 3.413643 39 H 2.149183 1.083974 2.161507 3.416387 3.881095 40 H 3.882005 3.416131 2.162009 1.084164 2.149145 41 H 3.402272 3.880311 3.400753 2.146200 1.083220 42 H 8.298859 9.452189 9.568116 8.549703 7.260419 43 H 7.669965 8.922817 9.287589 8.479966 7.153448 31 32 33 34 35 31 C 0.000000 32 H 15.383324 0.000000 33 H 12.854207 4.172394 0.000000 34 H 12.093251 5.300538 3.918900 0.000000 35 H 13.479191 6.235897 7.395848 4.269497 0.000000 36 H 8.660293 6.852010 5.456909 4.524660 5.863908 37 H 6.612441 10.724681 7.215410 7.078005 10.211338 38 H 4.586488 12.526680 9.235180 8.951739 11.586075 39 H 2.680041 14.666212 11.575262 11.134339 13.314471 40 H 2.681297 13.374092 11.381704 10.386136 11.243351 41 H 4.602145 10.959577 8.963598 7.972564 9.106341 42 H 10.894251 4.604023 3.842768 4.548673 6.148871 43 H 10.664786 5.145343 2.774594 4.543811 7.262926 36 37 38 39 40 36 H 0.000000 37 H 5.548541 0.000000 38 H 6.624091 2.214721 0.000000 39 H 8.346201 4.663579 2.451881 0.000000 40 H 6.568291 6.341909 4.965746 4.311594 0.000000 41 H 4.136056 4.814455 4.308612 4.964283 2.477441 42 H 2.688504 7.063251 8.469243 10.381822 8.889968 43 H 3.310339 6.001200 7.630387 9.741194 9.014813 41 42 43 41 H 0.000000 42 H 6.529238 0.000000 43 H 6.651158 1.781801 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101084 0.0578088 0.0546083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7311927491 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.000127 0.000603 -0.000593 Rot= 1.000000 -0.000021 0.000017 -0.000013 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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. Inv3: Mode=1 IEnd= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2586 819. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2478 1701. Error on total polarization charges = 0.01055 SCF Done: E(RB3LYP) = -1754.75271433 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000103751 0.000017290 0.000104153 2 9 -0.000014997 -0.000043793 0.000005643 3 9 0.000034592 -0.000052140 -0.000077928 4 8 -0.000153842 -0.000179699 0.000133329 5 1 0.000120270 0.000012932 -0.000027051 6 7 0.000143705 -0.000128760 -0.000004626 7 7 0.000181186 0.000098561 0.000053570 8 7 -0.000018984 -0.000000824 -0.000128718 9 7 0.000048085 -0.000004767 -0.000084665 10 7 -0.000034783 0.000043058 0.000050973 11 6 -0.000250249 -0.000001004 0.000108043 12 6 -0.000016928 0.000010766 -0.000068903 13 6 -0.000059141 -0.000002753 0.000012080 14 6 -0.000087378 0.000215324 -0.000042462 15 6 0.000010411 -0.000114750 0.000035751 16 6 0.000058229 0.000099235 -0.000011385 17 6 -0.000019266 -0.000046762 -0.000091471 18 6 0.000027196 0.000073796 0.000035018 19 6 0.000030301 -0.000009709 0.000075638 20 6 -0.000040859 0.000111093 -0.000032441 21 6 0.000028370 -0.000126077 0.000021949 22 6 -0.000058755 0.000042422 -0.000068677 23 6 -0.000126131 0.000025935 -0.000092824 24 6 0.000070911 -0.000072776 0.000089944 25 6 -0.000007564 0.000023733 0.000029923 26 6 0.000011900 -0.000060434 -0.000026437 27 6 -0.000017933 -0.000025297 0.000087808 28 6 -0.000017134 0.000009284 -0.000001952 29 6 -0.000010483 0.000071518 -0.000003975 30 6 0.000010536 -0.000009216 -0.000008085 31 6 0.000068611 -0.000084722 -0.000078427 32 1 -0.000007691 -0.000012481 0.000025214 33 1 0.000008598 0.000038234 0.000002654 34 1 -0.000015480 0.000027519 0.000020766 35 1 -0.000004677 -0.000020889 0.000004332 36 1 -0.000013598 -0.000012744 -0.000012130 37 1 0.000000009 0.000003937 -0.000021842 38 1 -0.000010787 0.000041426 0.000017697 39 1 0.000004381 0.000008876 -0.000025997 40 1 0.000008992 -0.000023850 -0.000014268 41 1 -0.000003164 0.000000966 0.000018717 42 1 0.000037142 0.000005943 0.000010149 43 1 -0.000017352 0.000051597 -0.000019088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250249 RMS 0.000066386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162216 RMS 0.000039804 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 DE= -7.68D-06 DEPred=-9.43D-06 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 2.3274D-01 6.7879D-02 Trust test= 8.15D-01 RLast= 2.26D-02 DXMaxT set to 1.38D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00782 0.01032 0.01068 0.01082 Eigenvalues --- 0.01200 0.01452 0.01491 0.01594 0.01640 Eigenvalues --- 0.01687 0.01733 0.01759 0.01928 0.01973 Eigenvalues --- 0.02020 0.02021 0.02064 0.02085 0.02093 Eigenvalues --- 0.02108 0.02129 0.02129 0.02156 0.02162 Eigenvalues --- 0.02166 0.02181 0.02233 0.02239 0.02257 Eigenvalues --- 0.02304 0.02402 0.02442 0.02450 0.03234 Eigenvalues --- 0.03566 0.04436 0.05459 0.06789 0.07242 Eigenvalues --- 0.07708 0.08253 0.09430 0.11688 0.12913 Eigenvalues --- 0.15778 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16016 0.16052 Eigenvalues --- 0.16102 0.17455 0.20351 0.21551 0.22042 Eigenvalues --- 0.22434 0.22968 0.23448 0.23548 0.23647 Eigenvalues --- 0.23707 0.23995 0.24403 0.24826 0.24975 Eigenvalues --- 0.24998 0.24999 0.25055 0.25303 0.25742 Eigenvalues --- 0.25797 0.26578 0.27303 0.30495 0.32629 Eigenvalues --- 0.33241 0.34347 0.34788 0.34993 0.35028 Eigenvalues --- 0.35290 0.35352 0.35389 0.35402 0.35535 Eigenvalues --- 0.35627 0.35795 0.35873 0.35937 0.36666 Eigenvalues --- 0.38506 0.40481 0.40609 0.41132 0.41885 Eigenvalues --- 0.42322 0.43022 0.43723 0.44793 0.44826 Eigenvalues --- 0.45604 0.45813 0.46107 0.46141 0.47505 Eigenvalues --- 0.48049 0.48936 0.50198 0.50436 0.51492 Eigenvalues --- 0.52401 0.52901 0.53125 0.54557 0.54929 Eigenvalues --- 0.58377 0.62054 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-3.14551376D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90128 0.12693 -0.01297 -0.02704 0.01181 Iteration 1 RMS(Cart)= 0.00095008 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38064 -0.00001 -0.00005 0.00017 0.00012 3.38076 R2 3.19908 -0.00006 -0.00006 0.00000 -0.00005 3.19903 R3 2.56606 0.00003 0.00003 -0.00008 -0.00005 2.56601 R4 2.62018 -0.00005 0.00009 -0.00027 -0.00018 2.62001 R5 1.83198 -0.00012 0.00001 -0.00022 -0.00021 1.83178 R6 2.68054 0.00016 -0.00007 0.00059 0.00052 2.68106 R7 2.57907 0.00006 -0.00002 0.00014 0.00012 2.57919 R8 2.50333 -0.00007 0.00005 -0.00025 -0.00020 2.50313 R9 2.57748 -0.00006 0.00003 -0.00016 -0.00013 2.57735 R10 2.50236 -0.00003 0.00001 -0.00008 -0.00007 2.50229 R11 2.55453 0.00001 -0.00003 0.00010 0.00007 2.55460 R12 2.73984 0.00002 0.00002 -0.00006 -0.00004 2.73980 R13 2.54572 -0.00002 0.00003 -0.00011 -0.00008 2.54564 R14 2.53556 0.00010 -0.00006 0.00026 0.00020 2.53576 R15 2.19937 0.00007 -0.00001 0.00006 0.00005 2.19942 R16 2.04383 -0.00003 0.00002 -0.00011 -0.00009 2.04374 R17 2.04042 -0.00003 0.00001 -0.00010 -0.00009 2.04033 R18 2.94811 0.00002 0.00002 -0.00000 0.00002 2.94813 R19 2.05418 0.00002 0.00001 -0.00002 -0.00002 2.05417 R20 2.06382 -0.00005 0.00001 -0.00015 -0.00014 2.06368 R21 2.96802 -0.00001 -0.00006 -0.00001 -0.00007 2.96795 R22 2.80883 -0.00007 -0.00002 -0.00005 -0.00007 2.80876 R23 2.64873 -0.00005 0.00002 -0.00017 -0.00015 2.64858 R24 2.64307 0.00004 -0.00004 0.00019 0.00015 2.64322 R25 2.62660 0.00000 0.00000 0.00001 0.00001 2.62661 R26 2.04582 -0.00003 0.00000 -0.00006 -0.00006 2.04577 R27 2.64207 0.00006 -0.00005 0.00029 0.00025 2.64231 R28 2.62523 0.00002 0.00006 -0.00016 -0.00010 2.62513 R29 2.05922 -0.00001 0.00001 -0.00006 -0.00005 2.05917 R30 2.59199 -0.00006 0.00005 -0.00030 -0.00025 2.59174 R31 2.61135 -0.00004 -0.00006 0.00003 -0.00003 2.61132 R32 2.04862 -0.00001 0.00001 -0.00001 -0.00001 2.04862 R33 2.66363 -0.00003 0.00007 -0.00022 -0.00016 2.66347 R34 2.04254 -0.00002 0.00001 -0.00006 -0.00005 2.04248 R35 2.78818 0.00004 -0.00002 0.00017 0.00015 2.78833 R36 2.65555 0.00003 -0.00001 0.00008 0.00007 2.65562 R37 2.65713 0.00000 -0.00001 0.00007 0.00006 2.65719 R38 2.62454 0.00002 0.00000 -0.00001 -0.00000 2.62454 R39 2.04829 -0.00004 0.00001 -0.00013 -0.00012 2.04817 R40 2.65507 0.00000 -0.00001 0.00005 0.00004 2.65511 R41 2.04841 -0.00003 0.00001 -0.00007 -0.00007 2.04835 R42 2.65676 0.00003 -0.00001 0.00007 0.00007 2.65683 R43 2.70770 -0.00005 0.00002 -0.00016 -0.00014 2.70756 R44 2.62250 -0.00001 0.00001 -0.00008 -0.00007 2.62243 R45 2.04877 -0.00003 0.00000 -0.00006 -0.00006 2.04871 R46 2.04699 -0.00001 0.00001 -0.00006 -0.00005 2.04694 A1 1.55055 0.00003 -0.00002 0.00007 0.00005 1.55060 A2 1.90995 0.00003 -0.00002 0.00022 0.00020 1.91015 A3 1.78958 -0.00011 0.00011 -0.00058 -0.00048 1.78910 A4 1.78578 -0.00011 0.00013 -0.00066 -0.00053 1.78525 A5 1.91144 0.00006 -0.00006 0.00031 0.00025 1.91168 A6 2.11346 -0.00004 0.00007 -0.00027 -0.00020 2.11326 A7 2.25800 -0.00002 0.00000 -0.00004 -0.00004 2.25796 A8 1.96345 0.00002 -0.00005 0.00016 0.00012 1.96356 A9 2.01053 0.00012 -0.00015 0.00077 0.00062 2.01114 A10 2.15075 -0.00006 0.00007 -0.00037 -0.00030 2.15045 A11 2.12189 -0.00006 0.00008 -0.00041 -0.00033 2.12156 A12 1.92744 0.00003 -0.00003 0.00016 0.00014 1.92758 A13 2.21417 0.00001 0.00002 0.00002 0.00004 2.21421 A14 2.14157 -0.00004 0.00001 -0.00019 -0.00018 2.14140 A15 1.96566 0.00005 0.00001 0.00009 0.00010 1.96576 A16 1.87684 -0.00003 -0.00000 0.00001 0.00001 1.87685 A17 1.90420 -0.00001 -0.00002 0.00004 0.00003 1.90423 A18 1.91799 0.00001 -0.00000 0.00014 0.00013 1.91812 A19 1.88433 -0.00001 -0.00002 0.00001 -0.00001 1.88432 A20 1.91466 -0.00001 0.00003 -0.00030 -0.00027 1.91438 A21 1.83058 0.00007 0.00005 0.00003 0.00008 1.83066 A22 1.95385 0.00005 0.00009 0.00044 0.00052 1.95437 A23 1.95566 -0.00011 -0.00015 -0.00022 -0.00037 1.95529 A24 1.93596 -0.00009 0.00002 -0.00010 -0.00009 1.93587 A25 1.92295 -0.00001 0.00000 -0.00027 -0.00027 1.92268 A26 1.86612 0.00009 -0.00001 0.00011 0.00010 1.86623 A27 2.09683 0.00007 0.00005 0.00036 0.00040 2.09724 A28 2.12989 -0.00003 -0.00002 -0.00029 -0.00031 2.12958 A29 2.05541 -0.00004 -0.00002 -0.00008 -0.00010 2.05531 A30 2.07269 0.00006 -0.00005 0.00029 0.00023 2.07292 A31 2.13567 -0.00003 0.00005 -0.00016 -0.00011 2.13556 A32 2.07369 -0.00002 0.00001 -0.00010 -0.00010 2.07360 A33 2.06208 -0.00002 0.00000 -0.00010 -0.00010 2.06198 A34 2.08739 0.00008 -0.00004 0.00033 0.00029 2.08767 A35 2.13285 -0.00005 0.00004 -0.00026 -0.00022 2.13263 A36 2.07651 0.00001 0.00007 -0.00017 -0.00010 2.07642 A37 2.06312 -0.00003 -0.00003 -0.00002 -0.00005 2.06307 A38 2.14258 0.00002 -0.00004 0.00018 0.00014 2.14272 A39 2.06880 -0.00001 -0.00018 0.00042 0.00024 2.06904 A40 2.04296 -0.00005 -0.00010 -0.00000 -0.00010 2.04286 A41 2.08218 0.00002 -0.00004 0.00021 0.00017 2.08235 A42 2.15742 0.00003 0.00014 -0.00024 -0.00010 2.15732 A43 2.23707 -0.00005 -0.00019 0.00034 0.00014 2.23721 A44 2.03564 0.00002 0.00009 -0.00023 -0.00014 2.03550 A45 2.01047 0.00003 0.00011 -0.00011 0.00000 2.01048 A46 1.96184 -0.00003 0.00006 -0.00018 -0.00013 1.96171 A47 2.19349 -0.00002 -0.00011 0.00018 0.00007 2.19356 A48 2.12680 0.00005 0.00005 -0.00002 0.00003 2.12683 A49 1.95372 0.00002 0.00001 0.00005 0.00006 1.95378 A50 2.09867 -0.00003 0.00000 -0.00009 -0.00009 2.09859 A51 2.23077 0.00000 -0.00002 0.00005 0.00004 2.23081 A52 1.99517 -0.00004 0.00000 -0.00009 -0.00009 1.99508 A53 2.10095 0.00003 0.00001 0.00008 0.00009 2.10103 A54 2.18704 0.00001 -0.00001 0.00001 0.00000 2.18704 A55 2.12187 0.00000 0.00000 -0.00003 -0.00002 2.12185 A56 2.08327 -0.00001 -0.00001 0.00001 0.00000 2.08328 A57 2.07804 0.00001 0.00000 0.00001 0.00002 2.07806 A58 2.10624 -0.00000 -0.00000 0.00001 0.00000 2.10624 A59 2.10837 0.00001 -0.00000 0.00008 0.00008 2.10845 A60 2.06857 -0.00001 0.00001 -0.00009 -0.00008 2.06848 A61 2.09066 -0.00002 0.00001 -0.00010 -0.00009 2.09057 A62 2.09809 0.00000 0.00000 -0.00003 -0.00003 2.09806 A63 2.09443 0.00002 -0.00001 0.00013 0.00012 2.09455 A64 2.09435 0.00003 -0.00001 0.00014 0.00013 2.09448 A65 2.09397 -0.00003 -0.00000 -0.00008 -0.00009 2.09388 A66 2.09487 -0.00000 0.00001 -0.00006 -0.00005 2.09483 A67 2.09014 -0.00002 0.00001 -0.00010 -0.00009 2.09005 A68 2.09368 0.00002 -0.00001 0.00014 0.00012 2.09380 A69 2.09937 -0.00000 0.00000 -0.00004 -0.00003 2.09934 A70 2.10694 0.00001 -0.00001 0.00004 0.00003 2.10697 A71 2.08045 0.00001 -0.00000 0.00007 0.00006 2.08051 A72 2.09580 -0.00002 0.00001 -0.00010 -0.00009 2.09570 A73 3.14144 0.00005 0.00070 0.00009 0.00079 3.14223 A74 3.14193 -0.00004 -0.00011 -0.00134 -0.00145 3.14048 D1 -0.00838 0.00007 0.00078 0.00141 0.00219 -0.00619 D2 3.08439 0.00004 0.00064 0.00089 0.00153 3.08591 D3 0.00333 -0.00007 -0.00078 -0.00164 -0.00242 0.00091 D4 3.13775 -0.00002 -0.00022 -0.00039 -0.00061 3.13713 D5 -2.91558 0.00002 -0.00038 0.00200 0.00162 -2.91396 D6 -0.81486 -0.00002 -0.00028 0.00213 0.00185 -0.81301 D7 1.28159 0.00005 -0.00033 0.00242 0.00209 1.28368 D8 0.00069 0.00009 0.00043 0.00188 0.00231 0.00300 D9 3.13614 -0.00000 -0.00009 0.00003 -0.00007 3.13608 D10 -0.00338 -0.00004 -0.00014 -0.00090 -0.00104 -0.00442 D11 3.13804 -0.00003 -0.00017 -0.00029 -0.00047 3.13758 D12 -0.00417 0.00007 0.00040 0.00131 0.00171 -0.00246 D13 -3.12226 0.00005 0.00026 0.00109 0.00135 -3.12091 D14 0.00216 -0.00010 -0.00052 -0.00200 -0.00252 -0.00036 D15 -3.13340 -0.00001 -0.00001 -0.00019 -0.00019 -3.13359 D16 0.00499 -0.00001 -0.00017 -0.00025 -0.00041 0.00458 D17 -3.13644 -0.00003 -0.00013 -0.00083 -0.00096 -3.13740 D18 3.12055 0.00000 -0.00002 -0.00001 -0.00002 3.12052 D19 -0.02089 -0.00002 0.00001 -0.00059 -0.00057 -0.02146 D20 1.78931 0.00001 0.00008 -0.00008 0.00000 1.78931 D21 -0.32631 -0.00001 0.00008 -0.00031 -0.00023 -0.32655 D22 -2.40186 0.00002 0.00005 0.00002 0.00007 -2.40179 D23 -1.32363 -0.00001 -0.00008 -0.00035 -0.00043 -1.32406 D24 2.84394 -0.00003 -0.00008 -0.00059 -0.00067 2.84327 D25 0.76839 0.00000 -0.00011 -0.00025 -0.00036 0.76803 D26 0.01131 -0.00004 -0.00055 -0.00077 -0.00132 0.00998 D27 -3.08359 -0.00002 -0.00041 -0.00028 -0.00069 -3.08428 D28 -0.00892 -0.00001 -0.00006 -0.00050 -0.00055 -0.00947 D29 3.14056 0.00000 0.00018 -0.00002 0.00017 3.14073 D30 1.12988 0.00005 -0.00036 0.00101 0.00065 1.13053 D31 -0.98267 0.00000 -0.00050 0.00052 0.00002 -0.98265 D32 -3.04554 -0.00004 -0.00051 0.00062 0.00011 -3.04543 D33 -3.06131 0.00006 -0.00036 0.00118 0.00082 -3.06049 D34 1.10932 0.00000 -0.00050 0.00069 0.00019 1.10951 D35 -0.95355 -0.00004 -0.00050 0.00079 0.00029 -0.95326 D36 -0.97359 0.00004 -0.00034 0.00089 0.00056 -0.97303 D37 -3.08614 -0.00001 -0.00048 0.00040 -0.00007 -3.08621 D38 1.13417 -0.00006 -0.00048 0.00050 0.00002 1.13420 D39 -0.03787 -0.00001 0.00005 0.00019 0.00024 -0.03764 D40 -3.12913 0.00001 0.00007 0.00039 0.00046 -3.12867 D41 2.00029 0.00005 0.00017 0.00044 0.00061 2.00090 D42 -1.09096 0.00007 0.00019 0.00064 0.00083 -1.09013 D43 -2.18586 0.00004 0.00018 0.00012 0.00030 -2.18556 D44 1.00607 0.00006 0.00020 0.00031 0.00052 1.00659 D45 0.12893 -0.00001 -0.00035 0.00111 0.00076 0.12969 D46 -3.01515 -0.00001 -0.00030 0.00094 0.00065 -3.01451 D47 -1.90204 -0.00002 -0.00032 0.00138 0.00105 -1.90099 D48 1.23706 -0.00002 -0.00027 0.00121 0.00094 1.23800 D49 2.27579 0.00005 -0.00034 0.00159 0.00125 2.27704 D50 -0.86829 0.00005 -0.00029 0.00143 0.00114 -0.86716 D51 -3.11181 -0.00000 -0.00000 -0.00012 -0.00012 -3.11193 D52 -0.02199 0.00002 -0.00004 0.00048 0.00043 -0.02155 D53 -0.01844 -0.00002 -0.00002 -0.00032 -0.00034 -0.01878 D54 3.07138 0.00000 -0.00006 0.00028 0.00022 3.07160 D55 0.04566 0.00006 -0.00019 0.00140 0.00121 0.04687 D56 -3.13414 0.00001 -0.00003 0.00042 0.00039 -3.13375 D57 -3.04673 0.00007 -0.00017 0.00157 0.00140 -3.04533 D58 0.05664 0.00002 -0.00001 0.00060 0.00059 0.05723 D59 -3.14120 0.00002 -0.00008 0.00066 0.00058 -3.14062 D60 -0.04446 -0.00000 0.00006 -0.00025 -0.00019 -0.04465 D61 0.05030 -0.00000 -0.00004 0.00008 0.00004 0.05034 D62 -3.13615 -0.00002 0.00010 -0.00083 -0.00073 -3.13687 D63 -3.11540 -0.00000 0.00009 -0.00037 -0.00028 -3.11569 D64 0.07219 -0.00001 -0.00003 -0.00013 -0.00017 0.07202 D65 0.07167 0.00002 -0.00006 0.00057 0.00051 0.07218 D66 -3.02392 0.00001 -0.00018 0.00080 0.00062 -3.02330 D67 -0.03379 -0.00001 0.00003 -0.00030 -0.00028 -0.03407 D68 3.05960 -0.00001 0.00015 -0.00056 -0.00041 3.05919 D69 3.07251 -0.00006 0.00017 -0.00129 -0.00111 3.07139 D70 -0.03006 -0.00001 0.00001 -0.00028 -0.00028 -0.03033 D71 0.06466 0.00001 -0.00001 0.00040 0.00038 0.06504 D72 -3.13009 -0.00002 -0.00017 -0.00018 -0.00034 -3.13043 D73 -3.07447 0.00001 -0.00007 0.00056 0.00049 -3.07398 D74 0.01397 -0.00002 -0.00022 -0.00002 -0.00023 0.01373 D75 0.00233 0.00007 0.00067 0.00161 0.00227 0.00460 D76 3.13559 0.00005 0.00041 0.00110 0.00151 3.13710 D77 -3.13141 0.00001 0.00006 0.00024 0.00030 -3.13111 D78 0.00185 -0.00001 -0.00020 -0.00026 -0.00046 0.00139 D79 -3.08541 -0.00001 -0.00017 -0.00049 -0.00066 -3.08606 D80 0.05616 -0.00001 -0.00015 -0.00053 -0.00068 0.05549 D81 0.06499 0.00001 0.00010 0.00004 0.00015 0.06513 D82 -3.07663 0.00001 0.00012 0.00001 0.00013 -3.07650 D83 -3.13941 -0.00000 -0.00001 -0.00000 -0.00001 -3.13941 D84 0.00689 -0.00000 -0.00000 -0.00004 -0.00004 0.00685 D85 0.00221 -0.00000 -0.00002 0.00003 0.00001 0.00222 D86 -3.13468 -0.00000 -0.00002 -0.00000 -0.00002 -3.13470 D87 3.13957 0.00000 -0.00000 -0.00001 -0.00001 3.13956 D88 -0.00085 0.00000 -0.00001 0.00003 0.00002 -0.00083 D89 -0.00205 -0.00000 0.00001 -0.00004 -0.00003 -0.00208 D90 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D91 -0.00074 0.00000 0.00001 -0.00001 -0.00001 -0.00074 D92 -3.14081 0.00000 0.00001 -0.00002 -0.00001 -3.14082 D93 3.13626 0.00000 0.00000 0.00002 0.00002 3.13628 D94 -0.00382 0.00000 0.00000 0.00002 0.00002 -0.00380 D95 -0.00093 0.00000 0.00001 0.00001 0.00002 -0.00091 D96 3.14107 0.00000 0.00001 0.00005 0.00005 3.14112 D97 3.13915 0.00000 0.00001 0.00001 0.00002 3.13917 D98 -0.00203 0.00000 0.00001 0.00005 0.00005 -0.00198 D99 0.00109 -0.00000 -0.00002 -0.00002 -0.00003 0.00105 D100 -3.14110 0.00000 -0.00000 0.00003 0.00002 -3.14107 D101 -3.14091 -0.00000 -0.00001 -0.00006 -0.00007 -3.14098 D102 0.00009 -0.00000 -0.00000 -0.00001 -0.00001 0.00008 D103 0.00042 0.00000 0.00000 0.00003 0.00004 0.00045 D104 3.14082 0.00000 0.00001 -0.00000 0.00001 3.14083 D105 -3.14058 -0.00000 -0.00001 -0.00001 -0.00002 -3.14060 D106 -0.00018 -0.00000 0.00000 -0.00005 -0.00005 -0.00023 Item Value Threshold Converged? Maximum Force 0.000162 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.004788 0.000006 NO RMS Displacement 0.000950 0.000004 NO Predicted change in Energy=-1.572699D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176259 5.333911 7.730392 2 9 0 -0.347315 7.454215 1.361471 3 9 0 2.901409 10.172391 4.811351 4 8 0 2.665949 5.922091 5.012862 5 1 0 1.717604 5.726493 4.968237 6 7 0 5.256486 6.048333 1.669828 7 7 0 4.961538 8.128676 2.531278 8 7 0 4.755170 7.178432 3.487628 9 7 0 1.851405 7.721056 8.754032 10 7 0 -0.049220 9.150674 16.000453 11 6 0 5.257262 7.398064 1.467255 12 6 0 4.932960 5.950650 2.950591 13 6 0 4.374196 7.545453 4.837511 14 6 0 2.854666 7.324640 5.113428 15 6 0 1.976275 8.111749 4.076327 16 6 0 1.169246 7.416312 3.165578 17 6 0 0.431097 8.140757 2.237003 18 6 0 0.426954 9.538845 2.216024 19 6 0 1.251749 10.227420 3.096558 20 6 0 2.010676 9.506948 3.983089 21 6 0 2.498596 7.839852 6.461373 22 6 0 2.167132 7.117533 7.591816 23 6 0 1.760738 5.492976 9.363731 24 6 0 1.630112 6.843615 9.744853 25 6 0 1.272157 7.317828 11.095463 26 6 0 1.099526 6.425140 12.166983 27 6 0 0.760008 6.891663 13.430302 28 6 0 0.587611 8.269874 13.642215 29 6 0 0.759855 9.171862 12.577604 30 6 0 1.098933 8.695189 11.319191 31 6 0 0.236782 8.755547 14.943713 32 1 0 5.488689 7.853904 0.514212 33 1 0 4.817697 5.041878 3.522077 34 1 0 1.135979 6.334863 3.129177 35 1 0 -0.259595 10.041668 1.535444 36 1 0 2.497792 8.916835 6.585234 37 1 0 1.623225 4.614674 9.978452 38 1 0 1.232324 5.358515 12.027727 39 1 0 0.629433 6.196392 14.251563 40 1 0 0.627148 10.235218 12.741940 41 1 0 1.232236 9.385377 10.495068 42 1 0 4.626822 8.593654 4.975583 43 1 0 4.937433 6.934835 5.546379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.171281 0.000000 3 F 5.697151 5.462999 0.000000 4 O 2.823247 4.975924 4.261583 0.000000 5 H 2.827364 4.500852 4.603478 0.969334 0.000000 6 N 6.835835 5.785687 5.694155 4.231158 4.848378 7 N 6.526813 5.477888 3.690479 4.036955 4.715120 8 N 5.296611 5.534614 3.761976 2.875687 3.677925 9 N 2.617600 7.717223 4.759862 4.230379 4.281172 10 N 9.376264 14.739967 11.616632 11.769581 11.685739 11 C 7.278750 5.605856 4.942662 4.633004 5.251685 12 C 5.552141 5.715533 5.041103 3.064820 3.802585 13 C 4.253305 5.863774 3.011742 2.363083 3.222295 14 C 3.357341 4.934233 2.864109 1.418756 1.966740 15 C 4.594407 3.633437 2.375368 2.479385 2.559661 16 C 5.117421 2.357158 3.647592 2.808073 2.530961 17 C 6.411029 1.357874 4.105758 4.197908 3.865670 18 C 7.151908 2.382317 3.641432 5.090807 4.875908 19 C 6.802468 3.641181 2.380110 4.920167 4.896790 20 C 5.611055 4.080038 1.386448 3.786953 3.917684 21 C 2.827375 5.852942 2.885406 2.409148 2.702904 22 C 1.789020 6.727035 4.195510 2.885983 3.003371 23 C 1.692854 8.504500 6.627384 4.464706 4.401904 24 C 2.575953 8.635053 6.085752 4.930912 4.906290 25 C 4.009617 9.868733 7.091760 6.394433 6.346155 26 C 4.693982 10.950408 8.449497 7.340857 7.258931 27 C 6.076292 12.132573 9.467581 8.684813 8.595416 28 C 6.789207 12.343260 9.325095 9.181356 9.109532 29 C 6.342833 11.400780 8.118005 8.451007 8.407754 30 C 5.033716 10.138434 6.912527 7.065083 7.037793 31 C 8.215908 13.656937 10.572249 10.609011 10.529868 32 H 8.330415 5.910714 5.525830 5.651337 6.211706 33 H 4.977187 6.096305 5.626415 2.761745 3.488646 34 H 4.822372 2.564741 4.546765 2.461597 2.022509 35 H 8.153143 2.594777 4.554185 6.133690 5.857825 36 H 3.775197 6.125487 2.210427 3.386609 3.660827 37 H 2.424236 9.284308 7.695512 5.239627 5.132963 38 H 4.399853 10.984363 8.833761 7.182007 7.085712 39 H 6.757382 12.988096 10.492286 9.464472 9.358690 40 H 7.179008 11.755791 8.250482 9.082864 9.052522 41 H 4.994896 9.468208 5.975799 6.641119 6.645967 42 H 4.921398 6.253172 2.344446 3.314161 4.084632 43 H 3.867423 6.761048 3.894538 2.543606 3.487354 6 7 8 9 10 6 N 0.000000 7 N 2.270884 0.000000 8 N 2.198371 1.363876 0.000000 9 N 8.036076 6.968626 6.038319 0.000000 10 N 15.593006 14.407320 13.547793 7.626716 0.000000 11 C 1.364848 1.324157 2.093380 8.049925 15.570621 12 C 1.324600 2.218206 1.351838 6.805163 14.330428 13 C 3.613035 2.450272 1.449838 4.662021 12.114232 14 C 4.388175 3.428248 2.505298 3.797061 11.414651 15 C 4.561656 3.361436 2.989967 4.695653 12.139472 16 C 4.562255 3.910407 3.608207 5.638176 13.008716 17 C 5.290019 4.540004 4.603014 6.683194 13.808808 18 C 5.983844 4.759245 5.091364 6.933899 13.798112 19 C 5.961396 4.299628 4.660818 6.216789 13.013932 20 C 5.277165 3.565806 3.633141 5.096732 12.197834 21 C 5.811574 4.647058 3.791142 2.385216 9.960104 22 C 6.764410 5.868574 4.852423 1.347097 8.930345 23 C 8.469051 7.992149 6.807053 2.311774 7.791071 24 C 8.887580 8.048940 7.002210 1.341864 6.875697 25 C 10.311600 9.360250 8.368391 2.445490 5.400397 26 C 11.296573 10.519695 9.447878 3.727326 4.841864 27 C 12.618965 11.746139 10.719157 4.873043 3.516199 28 C 13.041154 11.941696 11.030659 5.078653 2.596661 29 C 12.204741 10.939427 10.127388 4.232733 3.517235 30 C 10.835188 9.616032 8.775079 2.845205 4.841481 31 C 14.447230 13.296046 12.415515 6.479917 1.163883 32 H 2.156258 2.102841 3.136162 9.007891 16.497688 33 H 2.153211 3.245104 2.137746 6.584089 14.009959 34 H 4.380683 4.267335 3.733449 5.837153 13.228879 35 H 6.811162 5.649022 6.095655 7.870805 14.493951 36 H 6.324548 4.808929 4.208677 2.559568 9.756449 37 H 9.180914 8.885547 7.649361 3.346772 7.722492 38 H 11.133544 10.571820 9.415723 4.084353 5.639626 39 H 13.406402 12.643811 11.569288 5.834438 3.499567 40 H 12.710328 11.290796 10.584271 4.870649 3.500231 41 H 10.257451 8.883071 8.147754 2.486874 5.657427 42 H 4.219378 2.510551 2.057508 4.768757 11.988470 43 H 3.989402 3.242942 2.081109 4.520039 11.792554 11 12 13 14 15 11 C 0.000000 12 C 2.097728 0.000000 13 C 3.487141 2.532999 0.000000 14 C 4.367200 3.299245 1.560083 0.000000 15 C 4.252232 3.831399 2.578783 1.570571 0.000000 16 C 4.426795 4.044741 3.617146 2.577434 1.401568 17 C 4.943276 5.056931 4.760784 3.848838 2.402400 18 C 5.336242 5.806791 5.140674 4.380804 2.810289 19 C 5.167593 5.644766 4.469177 3.881140 2.441505 20 C 4.617048 4.717314 3.188060 2.598549 1.398734 21 C 5.722466 4.671274 2.498294 1.486332 2.456663 22 C 6.865701 5.527422 3.555340 2.580310 3.658355 23 C 8.843606 7.169437 5.615113 4.755706 5.904327 24 C 9.054405 7.607114 5.666090 4.814666 5.818950 25 C 10.420647 9.033804 6.988306 6.187821 7.098899 26 C 11.520309 9.993110 8.105536 7.324087 8.310960 27 C 12.790474 11.319160 9.344830 8.587517 9.511297 28 C 13.068869 11.771648 9.611754 8.875427 9.667451 29 C 12.116637 10.975901 8.695844 7.969591 8.653048 30 C 10.771949 9.605505 7.352647 6.593368 7.319100 31 C 14.445168 13.181673 10.987167 10.273038 11.024536 32 H 1.081498 3.141202 4.475282 5.326442 5.009211 33 H 3.157075 1.079699 2.862682 3.405421 4.219595 34 H 4.569175 3.820547 3.856162 2.805494 2.181861 35 H 6.117924 6.760303 6.213434 5.466519 3.896124 36 H 6.009579 5.285729 2.907940 2.197420 2.686030 37 H 9.664054 7.882259 6.525839 5.703404 6.869444 38 H 11.484052 9.820373 8.145751 7.369204 8.447398 39 H 13.649152 12.095152 10.220939 9.472598 10.441169 40 H 12.514228 11.522502 9.151787 8.463303 9.023420 41 H 10.082244 9.078097 6.727940 5.986732 6.586043 42 H 3.759688 3.343619 1.087019 2.184018 2.840122 43 H 4.117781 2.776104 1.092054 2.162709 3.509222 16 17 18 19 20 16 C 0.000000 17 C 1.389941 0.000000 18 C 2.440860 1.398252 0.000000 19 C 2.813166 2.401348 1.389159 0.000000 20 C 2.397309 2.722198 2.373123 1.371491 0.000000 21 C 3.578942 4.712791 5.020086 4.310115 3.026412 22 C 4.547156 5.721435 6.147366 5.542263 4.330900 23 C 6.516608 7.718091 8.320923 7.870927 6.717571 24 C 6.620214 7.712847 8.086724 7.469479 6.358938 25 C 7.931165 8.936269 9.191938 8.511677 7.478204 26 C 9.056080 10.099240 10.448402 9.836317 8.792262 27 C 10.286267 11.267580 11.527295 10.869930 9.881990 28 C 10.527430 11.407016 11.497562 10.746346 9.841453 29 C 9.583099 10.397081 10.373420 9.552299 8.691521 30 C 8.253598 9.123570 9.166840 8.365572 7.436977 31 C 11.890647 12.723057 12.753187 11.981304 11.128638 32 H 5.087123 5.350657 5.599675 5.500341 5.182879 33 H 4.367633 5.522384 6.419277 6.307686 5.294218 34 H 1.082572 2.134030 3.406181 3.894415 3.399468 35 H 3.404617 2.140725 1.089665 2.180766 3.380979 36 H 3.963666 4.876539 4.874963 3.929519 2.712319 37 H 7.380415 8.589788 9.270049 8.888272 7.747829 38 H 9.098142 10.209853 10.695480 10.172139 9.084687 39 H 11.165960 12.172491 12.492686 11.877315 10.877003 40 H 9.997340 10.713491 10.550825 9.665588 8.897303 41 H 7.589639 8.389669 8.319531 7.446300 6.559469 42 H 4.076406 5.030809 5.113457 4.194168 2.943360 43 H 4.483221 5.719552 6.181954 5.516068 4.198279 21 22 23 24 25 21 C 0.000000 22 C 1.381852 0.000000 23 C 3.804727 2.438037 0.000000 24 C 3.539490 2.235842 1.409448 0.000000 25 C 4.821977 3.621691 2.562752 1.475520 0.000000 26 C 6.042582 4.748826 3.027269 2.514629 1.405293 27 C 7.244842 6.009903 4.415291 3.787074 2.428042 28 C 7.443204 6.358467 5.233815 4.279072 2.803737 29 C 6.496596 5.573041 4.986477 3.768629 2.428299 30 C 5.127286 4.186093 3.809985 2.487774 1.406124 31 C 8.826346 7.775585 6.641010 5.711829 4.236515 32 H 6.656543 7.852863 9.888659 10.055547 11.403043 33 H 4.674007 5.281724 6.608585 7.220103 8.666428 34 H 3.901954 4.646611 6.322085 6.653583 8.027857 35 H 6.059735 7.149770 9.276552 9.010711 10.057810 36 H 1.084082 2.088069 4.470582 3.877409 4.939754 37 H 4.851586 3.500881 1.080836 2.241160 2.945846 38 H 6.224530 4.862645 2.719224 2.752322 2.170164 39 H 8.178129 6.896757 5.066118 4.661620 3.410525 40 H 6.977508 6.214120 5.931794 4.635886 3.411464 41 H 4.501446 3.800792 4.087790 2.679866 2.153329 42 H 2.702801 3.882484 6.089704 5.898207 7.094678 43 H 2.757570 3.448443 5.171318 5.345454 6.661327 26 27 28 29 30 26 C 0.000000 27 C 1.388846 0.000000 28 C 2.416901 1.405024 0.000000 29 C 2.797940 2.434420 1.405932 0.000000 30 C 2.423195 2.797207 2.416357 1.387730 0.000000 31 C 3.726305 2.457283 1.432779 2.458738 3.726138 32 H 12.533682 13.788100 14.019203 13.023990 11.692959 33 H 9.511709 10.865517 11.433756 10.748275 9.379279 34 H 9.038331 10.323011 10.703688 9.872325 8.523429 35 H 11.311769 12.347055 12.265028 11.123180 9.968968 36 H 6.270536 7.346848 7.339505 6.244515 4.941284 37 H 2.888203 4.224346 5.277893 5.316857 4.327016 38 H 1.083843 2.130925 3.390905 3.881650 3.413680 39 H 2.149136 1.083938 2.161570 3.416514 3.881137 40 H 3.882063 3.416263 2.162090 1.084133 2.149066 41 H 3.402340 3.880362 3.400650 2.146087 1.083193 42 H 8.298223 9.451524 9.567161 8.548596 7.259317 43 H 7.669532 8.922388 9.286864 8.479068 7.152503 31 32 33 34 35 31 C 0.000000 32 H 15.382001 0.000000 33 H 12.854177 4.171927 0.000000 34 H 12.093449 5.300152 3.921891 0.000000 35 H 13.478952 6.234741 7.397533 4.269427 0.000000 36 H 8.660390 6.850737 5.457122 4.523875 5.862492 37 H 6.612327 10.724096 7.216087 7.078773 10.211839 38 H 4.586273 12.526158 9.235867 8.952471 11.586446 39 H 2.680022 14.665419 11.575678 11.134776 13.314511 40 H 2.681346 13.372455 11.381447 10.386380 11.243190 41 H 4.601962 10.958115 8.963488 7.973158 9.106654 42 H 10.893222 4.603680 3.842425 4.549433 6.148851 43 H 10.664005 5.145023 2.774062 4.544655 7.262858 36 37 38 39 40 36 H 0.000000 37 H 5.548638 0.000000 38 H 6.624483 2.214867 0.000000 39 H 8.346507 4.663576 2.451726 0.000000 40 H 6.568293 6.341889 4.965739 4.311738 0.000000 41 H 4.136178 4.814496 4.308673 4.964298 2.477255 42 H 2.688530 7.062760 8.468854 10.381224 8.888669 43 H 3.310497 6.000866 7.630236 9.740863 9.013722 41 42 43 41 H 0.000000 42 H 6.527998 0.000000 43 H 6.650050 1.781563 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100406 0.0578088 0.0546065 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7060280225 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.001346 -0.000697 0.000426 Rot= 1.000000 0.000015 0.000002 -0.000031 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37914075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3062. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2706 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3062. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 944 576. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271519 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000098798 0.000022711 -0.000015333 2 9 -0.000000781 -0.000012458 -0.000022033 3 9 0.000003464 0.000002988 -0.000009222 4 8 -0.000001640 -0.000015939 0.000049103 5 1 0.000020814 0.000019591 0.000012242 6 7 -0.000107931 0.000056907 -0.000047845 7 7 -0.000114326 -0.000125097 -0.000084833 8 7 0.000047091 -0.000027319 0.000086032 9 7 -0.000004678 0.000003897 0.000003553 10 7 0.000030765 -0.000000916 0.000021168 11 6 0.000187714 0.000102519 -0.000105594 12 6 -0.000004242 0.000009676 0.000104198 13 6 -0.000018397 -0.000039136 0.000023912 14 6 -0.000083955 0.000089497 -0.000037178 15 6 0.000053478 -0.000084951 0.000055862 16 6 0.000031851 0.000044999 0.000012588 17 6 -0.000030648 0.000038709 -0.000009783 18 6 0.000002523 -0.000051389 0.000012854 19 6 0.000005876 0.000060341 0.000029890 20 6 0.000007954 -0.000003699 -0.000053991 21 6 0.000016075 -0.000064304 0.000009493 22 6 0.000056533 -0.000024572 0.000004256 23 6 0.000090239 0.000003409 -0.000050822 24 6 -0.000058585 0.000015793 0.000033695 25 6 -0.000005046 0.000018276 -0.000004268 26 6 0.000007314 -0.000007819 -0.000041626 27 6 -0.000006402 0.000027153 0.000031564 28 6 0.000030252 -0.000025225 0.000005556 29 6 -0.000001550 0.000016342 0.000024551 30 6 0.000011867 -0.000045838 -0.000025521 31 6 -0.000058628 0.000007859 -0.000021906 32 1 0.000003637 0.000000248 -0.000021185 33 1 -0.000003062 0.000005304 0.000021971 34 1 -0.000012739 -0.000006624 0.000011389 35 1 -0.000008159 -0.000004910 -0.000009448 36 1 -0.000011377 -0.000004248 0.000004931 37 1 0.000002263 -0.000009857 -0.000002692 38 1 -0.000001141 -0.000000548 -0.000001561 39 1 0.000001027 0.000003067 -0.000002140 40 1 0.000003812 -0.000007010 0.000001695 41 1 0.000001312 0.000003679 -0.000004546 42 1 0.000017065 0.000003030 -0.000003572 43 1 -0.000000841 0.000005864 0.000014598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187714 RMS 0.000042726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125895 RMS 0.000030123 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 DE= -8.61D-07 DEPred=-1.57D-06 R= 5.47D-01 TightC=F SS= 1.41D+00 RLast= 8.86D-03 DXNew= 2.3274D-01 2.6577D-02 Trust test= 5.47D-01 RLast= 8.86D-03 DXMaxT set to 1.38D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00804 0.01024 0.01074 0.01083 Eigenvalues --- 0.01185 0.01446 0.01494 0.01593 0.01654 Eigenvalues --- 0.01700 0.01733 0.01760 0.01937 0.01977 Eigenvalues --- 0.02020 0.02021 0.02049 0.02085 0.02093 Eigenvalues --- 0.02100 0.02129 0.02129 0.02153 0.02162 Eigenvalues --- 0.02165 0.02166 0.02230 0.02243 0.02288 Eigenvalues --- 0.02329 0.02405 0.02443 0.02451 0.03360 Eigenvalues --- 0.04424 0.04948 0.05443 0.06735 0.06987 Eigenvalues --- 0.07652 0.08269 0.09406 0.11791 0.12972 Eigenvalues --- 0.15808 0.15911 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16011 0.16070 Eigenvalues --- 0.16190 0.17394 0.19967 0.21265 0.22036 Eigenvalues --- 0.22381 0.22917 0.23227 0.23502 0.23575 Eigenvalues --- 0.23704 0.23990 0.24463 0.24821 0.24927 Eigenvalues --- 0.24998 0.24999 0.25060 0.25509 0.25776 Eigenvalues --- 0.26146 0.26476 0.27224 0.31960 0.33228 Eigenvalues --- 0.34127 0.34369 0.34803 0.34996 0.35125 Eigenvalues --- 0.35324 0.35382 0.35397 0.35493 0.35555 Eigenvalues --- 0.35648 0.35872 0.35912 0.36304 0.37051 Eigenvalues --- 0.38808 0.39882 0.40577 0.41156 0.41884 Eigenvalues --- 0.42416 0.43104 0.43706 0.44762 0.44907 Eigenvalues --- 0.45493 0.45801 0.46082 0.46166 0.47727 Eigenvalues --- 0.48065 0.48699 0.50323 0.50578 0.51121 Eigenvalues --- 0.52402 0.52704 0.53110 0.54563 0.54937 Eigenvalues --- 0.58918 0.64202 1.25499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.18220901D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71891 0.25755 0.02103 0.00007 -0.00432 RFO-DIIS coefs: 0.00676 Iteration 1 RMS(Cart)= 0.00163341 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38076 -0.00004 -0.00007 0.00000 -0.00007 3.38069 R2 3.19903 -0.00005 -0.00002 -0.00011 -0.00013 3.19890 R3 2.56601 0.00002 0.00004 -0.00002 0.00002 2.56603 R4 2.62001 -0.00000 0.00006 -0.00004 0.00002 2.62003 R5 1.83178 -0.00003 0.00005 -0.00013 -0.00008 1.83169 R6 2.68106 -0.00001 -0.00018 0.00029 0.00011 2.68117 R7 2.57919 0.00001 -0.00003 0.00007 0.00004 2.57923 R8 2.50313 0.00012 0.00007 -0.00002 0.00006 2.50319 R9 2.57735 0.00008 0.00003 0.00001 0.00004 2.57740 R10 2.50229 0.00000 0.00002 -0.00003 -0.00001 2.50228 R11 2.55460 -0.00007 -0.00004 -0.00002 -0.00005 2.55455 R12 2.73980 0.00004 0.00003 0.00002 0.00004 2.73984 R13 2.54564 0.00001 0.00003 -0.00001 0.00001 2.54566 R14 2.53576 0.00000 -0.00006 0.00008 0.00002 2.53578 R15 2.19942 0.00001 -0.00001 0.00003 0.00002 2.19944 R16 2.04374 0.00002 0.00003 -0.00002 0.00001 2.04374 R17 2.04033 0.00001 0.00002 -0.00003 -0.00001 2.04032 R18 2.94813 0.00002 0.00001 0.00006 0.00006 2.94819 R19 2.05417 0.00001 -0.00000 0.00000 0.00000 2.05417 R20 2.06368 0.00001 0.00003 -0.00006 -0.00002 2.06366 R21 2.96795 -0.00005 0.00006 -0.00029 -0.00023 2.96772 R22 2.80876 -0.00005 -0.00001 -0.00007 -0.00008 2.80868 R23 2.64858 -0.00002 0.00004 -0.00010 -0.00006 2.64852 R24 2.64322 0.00003 -0.00003 0.00009 0.00006 2.64328 R25 2.62661 0.00001 -0.00001 0.00003 0.00002 2.62662 R26 2.04577 0.00001 0.00001 -0.00001 -0.00000 2.04576 R27 2.64231 -0.00003 -0.00008 0.00007 -0.00001 2.64231 R28 2.62513 0.00004 0.00005 0.00001 0.00006 2.62519 R29 2.05917 0.00001 0.00002 -0.00001 0.00000 2.05917 R30 2.59174 0.00002 0.00009 -0.00012 -0.00003 2.59171 R31 2.61132 -0.00004 0.00000 -0.00008 -0.00008 2.61124 R32 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R33 2.66347 0.00002 0.00006 -0.00003 0.00003 2.66350 R34 2.04248 0.00001 0.00001 -0.00002 -0.00000 2.04248 R35 2.78833 -0.00002 -0.00005 0.00005 0.00000 2.78833 R36 2.65562 -0.00001 -0.00002 0.00001 -0.00000 2.65562 R37 2.65719 -0.00003 -0.00002 -0.00001 -0.00003 2.65716 R38 2.62454 0.00004 0.00000 0.00005 0.00005 2.62459 R39 2.04817 0.00000 0.00003 -0.00006 -0.00003 2.04814 R40 2.65511 -0.00002 -0.00001 -0.00000 -0.00002 2.65509 R41 2.04835 -0.00000 0.00002 -0.00004 -0.00002 2.04832 R42 2.65683 -0.00000 -0.00002 0.00003 0.00002 2.65684 R43 2.70756 0.00001 0.00004 -0.00006 -0.00002 2.70754 R44 2.62243 0.00003 0.00002 -0.00000 0.00002 2.62245 R45 2.04871 -0.00001 0.00001 -0.00004 -0.00003 2.04869 R46 2.04694 0.00001 0.00001 -0.00001 0.00000 2.04694 A1 1.55060 -0.00001 -0.00001 0.00000 -0.00001 1.55059 A2 1.91015 -0.00003 -0.00003 -0.00003 -0.00006 1.91009 A3 1.78910 0.00007 0.00013 -0.00008 0.00005 1.78916 A4 1.78525 0.00012 0.00015 -0.00002 0.00013 1.78538 A5 1.91168 -0.00006 -0.00007 -0.00001 -0.00007 1.91161 A6 2.11326 0.00007 0.00007 0.00003 0.00010 2.11336 A7 2.25796 -0.00001 -0.00001 -0.00003 -0.00004 2.25793 A8 1.96356 -0.00002 -0.00005 0.00003 -0.00001 1.96355 A9 2.01114 -0.00013 -0.00018 0.00005 -0.00012 2.01102 A10 2.15045 0.00005 0.00009 -0.00004 0.00004 2.15049 A11 2.12156 0.00007 0.00009 -0.00000 0.00009 2.12165 A12 1.92758 -0.00001 -0.00004 0.00006 0.00002 1.92760 A13 2.21421 0.00003 -0.00000 0.00010 0.00009 2.21430 A14 2.14140 -0.00002 0.00004 -0.00016 -0.00011 2.14128 A15 1.96576 0.00001 -0.00003 0.00009 0.00007 1.96583 A16 1.87685 -0.00001 -0.00000 -0.00005 -0.00006 1.87680 A17 1.90423 0.00001 -0.00003 0.00007 0.00004 1.90428 A18 1.91812 0.00001 -0.00001 0.00010 0.00008 1.91820 A19 1.88432 -0.00001 0.00001 -0.00004 -0.00003 1.88429 A20 1.91438 -0.00000 0.00007 -0.00018 -0.00011 1.91427 A21 1.83066 0.00002 -0.00003 -0.00001 -0.00004 1.83062 A22 1.95437 0.00001 -0.00014 0.00035 0.00022 1.95459 A23 1.95529 -0.00007 0.00006 -0.00063 -0.00056 1.95473 A24 1.93587 -0.00002 0.00004 0.00009 0.00013 1.93600 A25 1.92268 0.00002 0.00007 -0.00007 0.00000 1.92268 A26 1.86623 0.00005 -0.00001 0.00025 0.00024 1.86647 A27 2.09724 -0.00003 -0.00016 0.00028 0.00012 2.09736 A28 2.12958 0.00006 0.00014 -0.00014 0.00000 2.12959 A29 2.05531 -0.00003 0.00002 -0.00014 -0.00012 2.05519 A30 2.07292 0.00003 -0.00007 0.00017 0.00010 2.07303 A31 2.13556 -0.00002 0.00003 -0.00005 -0.00003 2.13553 A32 2.07360 -0.00001 0.00004 -0.00010 -0.00007 2.07353 A33 2.06198 -0.00000 0.00002 -0.00004 -0.00002 2.06196 A34 2.08767 0.00001 -0.00008 0.00017 0.00009 2.08777 A35 2.13263 -0.00001 0.00006 -0.00014 -0.00008 2.13256 A36 2.07642 0.00001 0.00006 -0.00000 0.00006 2.07648 A37 2.06307 -0.00002 -0.00001 -0.00010 -0.00011 2.06296 A38 2.14272 0.00001 -0.00005 0.00010 0.00005 2.14277 A39 2.06904 -0.00003 -0.00013 0.00002 -0.00011 2.06894 A40 2.04286 -0.00000 0.00003 -0.00014 -0.00011 2.04275 A41 2.08235 -0.00002 -0.00010 0.00010 0.00000 2.08235 A42 2.15732 0.00002 0.00007 0.00005 0.00012 2.15744 A43 2.23721 -0.00012 -0.00008 -0.00024 -0.00032 2.23689 A44 2.03550 0.00007 0.00007 0.00007 0.00014 2.03564 A45 2.01048 0.00005 0.00001 0.00017 0.00018 2.01066 A46 1.96171 0.00003 0.00005 -0.00003 0.00002 1.96173 A47 2.19356 -0.00008 -0.00005 -0.00012 -0.00017 2.19339 A48 2.12683 0.00005 0.00000 0.00017 0.00018 2.12701 A49 1.95378 0.00002 -0.00001 0.00008 0.00007 1.95385 A50 2.09859 -0.00002 0.00001 -0.00008 -0.00007 2.09852 A51 2.23081 -0.00000 -0.00000 -0.00000 -0.00000 2.23080 A52 1.99508 -0.00002 0.00002 -0.00009 -0.00007 1.99501 A53 2.10103 0.00000 -0.00001 0.00006 0.00004 2.10107 A54 2.18704 0.00001 -0.00000 0.00003 0.00003 2.18707 A55 2.12185 0.00000 -0.00000 0.00001 0.00001 2.12186 A56 2.08328 -0.00000 0.00000 -0.00002 -0.00002 2.08326 A57 2.07806 0.00000 0.00000 0.00001 0.00001 2.07807 A58 2.10624 -0.00000 -0.00000 0.00000 -0.00000 2.10624 A59 2.10845 -0.00000 -0.00002 0.00004 0.00002 2.10847 A60 2.06848 0.00000 0.00002 -0.00004 -0.00002 2.06847 A61 2.09057 0.00000 0.00002 -0.00004 -0.00001 2.09056 A62 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A63 2.09455 -0.00000 -0.00002 0.00004 0.00001 2.09457 A64 2.09448 -0.00001 -0.00003 0.00004 0.00002 2.09450 A65 2.09388 0.00001 0.00002 -0.00003 -0.00001 2.09387 A66 2.09483 -0.00000 0.00001 -0.00001 -0.00001 2.09482 A67 2.09005 0.00000 0.00002 -0.00004 -0.00002 2.09003 A68 2.09380 -0.00000 -0.00003 0.00004 0.00002 2.09382 A69 2.09934 0.00000 0.00001 -0.00001 -0.00000 2.09934 A70 2.10697 0.00000 -0.00001 0.00002 0.00001 2.10698 A71 2.08051 -0.00000 -0.00001 0.00002 0.00001 2.08052 A72 2.09570 -0.00000 0.00002 -0.00004 -0.00002 2.09568 A73 3.14223 -0.00002 -0.00020 0.00003 -0.00017 3.14206 A74 3.14048 0.00006 0.00038 0.00133 0.00171 3.14218 D1 -0.00619 -0.00004 -0.00041 -0.00044 -0.00085 -0.00704 D2 3.08591 -0.00001 -0.00028 0.00006 -0.00022 3.08569 D3 0.00091 0.00004 0.00047 0.00035 0.00082 0.00174 D4 3.13713 0.00001 0.00012 0.00016 0.00029 3.13742 D5 -2.91396 -0.00000 -0.00064 0.00071 0.00007 -2.91390 D6 -0.81301 -0.00002 -0.00068 0.00100 0.00032 -0.81270 D7 1.28368 0.00001 -0.00074 0.00113 0.00039 1.28407 D8 0.00300 -0.00007 -0.00054 -0.00061 -0.00115 0.00185 D9 3.13608 0.00000 0.00000 0.00007 0.00008 3.13615 D10 -0.00442 0.00004 0.00026 0.00035 0.00061 -0.00382 D11 3.13758 0.00003 0.00011 0.00033 0.00044 3.13801 D12 -0.00246 -0.00004 -0.00038 -0.00034 -0.00072 -0.00318 D13 -3.12091 -0.00003 -0.00033 -0.00010 -0.00042 -3.12133 D14 -0.00036 0.00007 0.00058 0.00059 0.00118 0.00081 D15 -3.13359 0.00000 0.00004 -0.00007 -0.00003 -3.13362 D16 0.00458 0.00000 0.00007 -0.00001 0.00006 0.00464 D17 -3.13740 0.00001 0.00022 0.00001 0.00022 -3.13718 D18 3.12052 -0.00001 0.00001 -0.00028 -0.00027 3.12026 D19 -0.02146 0.00000 0.00016 -0.00026 -0.00010 -0.02156 D20 1.78931 -0.00001 0.00006 -0.00043 -0.00037 1.78894 D21 -0.32655 -0.00002 0.00010 -0.00057 -0.00048 -0.32702 D22 -2.40179 -0.00001 0.00003 -0.00037 -0.00034 -2.40212 D23 -1.32406 0.00001 0.00013 -0.00013 -0.00001 -1.32406 D24 2.84327 -0.00000 0.00017 -0.00028 -0.00011 2.84316 D25 0.76803 0.00001 0.00010 -0.00007 0.00003 0.76806 D26 0.00998 0.00003 0.00023 0.00041 0.00064 0.01063 D27 -3.08428 0.00000 0.00011 -0.00006 0.00005 -3.08423 D28 -0.00947 0.00001 0.00013 -0.00014 -0.00001 -0.00948 D29 3.14073 -0.00001 -0.00000 -0.00025 -0.00026 3.14047 D30 1.13053 0.00003 -0.00027 0.00020 -0.00007 1.13046 D31 -0.98265 0.00002 -0.00011 -0.00027 -0.00038 -0.98303 D32 -3.04543 -0.00004 -0.00017 -0.00059 -0.00076 -3.04619 D33 -3.06049 0.00002 -0.00030 0.00026 -0.00004 -3.06053 D34 1.10951 0.00002 -0.00014 -0.00021 -0.00035 1.10917 D35 -0.95326 -0.00004 -0.00020 -0.00053 -0.00073 -0.95399 D36 -0.97303 0.00002 -0.00022 0.00007 -0.00015 -0.97318 D37 -3.08621 0.00001 -0.00006 -0.00039 -0.00045 -3.08666 D38 1.13420 -0.00005 -0.00012 -0.00071 -0.00084 1.13336 D39 -0.03764 -0.00001 -0.00005 0.00037 0.00033 -0.03731 D40 -3.12867 -0.00000 -0.00014 0.00035 0.00021 -3.12846 D41 2.00090 0.00000 -0.00014 0.00064 0.00050 2.00140 D42 -1.09013 0.00001 -0.00023 0.00062 0.00038 -1.08975 D43 -2.18556 0.00004 -0.00003 0.00076 0.00073 -2.18483 D44 1.00659 0.00004 -0.00013 0.00074 0.00061 1.00720 D45 0.12969 -0.00003 -0.00031 -0.00090 -0.00121 0.12848 D46 -3.01451 -0.00002 -0.00028 -0.00069 -0.00097 -3.01548 D47 -1.90099 -0.00001 -0.00036 -0.00046 -0.00082 -1.90181 D48 1.23800 -0.00001 -0.00033 -0.00025 -0.00059 1.23741 D49 2.27704 -0.00002 -0.00044 -0.00068 -0.00112 2.27592 D50 -0.86716 -0.00002 -0.00042 -0.00047 -0.00089 -0.86804 D51 -3.11193 -0.00001 0.00001 -0.00023 -0.00022 -3.11216 D52 -0.02155 0.00000 -0.00008 0.00016 0.00008 -0.02147 D53 -0.01878 -0.00001 0.00010 -0.00021 -0.00011 -0.01889 D54 3.07160 0.00000 0.00001 0.00018 0.00019 3.07179 D55 0.04687 0.00001 -0.00030 0.00050 0.00020 0.04707 D56 -3.13375 0.00001 -0.00009 0.00057 0.00048 -3.13328 D57 -3.04533 0.00001 -0.00038 0.00047 0.00008 -3.04525 D58 0.05723 0.00001 -0.00018 0.00053 0.00036 0.05759 D59 -3.14062 -0.00001 -0.00018 0.00017 -0.00001 -3.14063 D60 -0.04465 -0.00000 0.00005 -0.00020 -0.00015 -0.04480 D61 0.05034 -0.00001 -0.00009 -0.00021 -0.00031 0.05004 D62 -3.13687 -0.00001 0.00014 -0.00058 -0.00044 -3.13731 D63 -3.11569 0.00001 0.00010 -0.00005 0.00004 -3.11564 D64 0.07202 0.00000 0.00004 -0.00001 0.00002 0.07205 D65 0.07218 0.00001 -0.00014 0.00032 0.00018 0.07236 D66 -3.02330 0.00000 -0.00020 0.00037 0.00016 -3.02313 D67 -0.03407 0.00000 0.00007 -0.00003 0.00005 -0.03402 D68 3.05919 0.00001 0.00014 -0.00008 0.00006 3.05926 D69 3.07139 -0.00000 0.00030 -0.00035 -0.00005 3.07134 D70 -0.03033 -0.00001 0.00009 -0.00041 -0.00033 -0.03066 D71 0.06504 -0.00004 -0.00008 -0.00096 -0.00104 0.06400 D72 -3.13043 -0.00001 0.00006 -0.00042 -0.00035 -3.13078 D73 -3.07398 -0.00005 -0.00011 -0.00116 -0.00127 -3.07525 D74 0.01373 -0.00002 0.00004 -0.00062 -0.00058 0.01315 D75 0.00460 -0.00004 -0.00046 -0.00021 -0.00066 0.00394 D76 3.13710 -0.00002 -0.00031 -0.00009 -0.00040 3.13670 D77 -3.13111 -0.00000 -0.00008 0.00000 -0.00007 -3.13119 D78 0.00139 0.00001 0.00007 0.00012 0.00019 0.00158 D79 -3.08606 0.00001 0.00015 -0.00018 -0.00003 -3.08610 D80 0.05549 0.00000 0.00016 -0.00026 -0.00011 0.05538 D81 0.06513 -0.00001 -0.00000 -0.00031 -0.00031 0.06482 D82 -3.07650 -0.00001 0.00000 -0.00039 -0.00038 -3.07688 D83 -3.13941 -0.00000 -0.00000 -0.00006 -0.00007 -3.13948 D84 0.00685 -0.00000 0.00001 -0.00007 -0.00006 0.00679 D85 0.00222 0.00000 -0.00001 0.00002 0.00001 0.00223 D86 -3.13470 0.00000 -0.00000 0.00001 0.00001 -3.13469 D87 3.13956 0.00000 0.00000 0.00006 0.00006 3.13962 D88 -0.00083 0.00000 -0.00000 0.00006 0.00006 -0.00077 D89 -0.00208 0.00000 0.00001 -0.00002 -0.00001 -0.00208 D90 3.14072 -0.00000 0.00000 -0.00001 -0.00001 3.14071 D91 -0.00074 0.00000 0.00000 0.00001 0.00002 -0.00073 D92 -3.14082 -0.00000 0.00000 -0.00001 -0.00000 -3.14083 D93 3.13628 0.00000 -0.00000 0.00002 0.00001 3.13630 D94 -0.00380 -0.00000 -0.00000 -0.00000 -0.00001 -0.00380 D95 -0.00091 -0.00000 -0.00000 -0.00004 -0.00004 -0.00095 D96 3.14112 -0.00000 -0.00001 -0.00005 -0.00006 3.14106 D97 3.13917 -0.00000 -0.00000 -0.00002 -0.00002 3.13915 D98 -0.00198 -0.00000 -0.00001 -0.00003 -0.00004 -0.00202 D99 0.00105 0.00000 0.00000 0.00003 0.00004 0.00109 D100 -3.14107 0.00000 -0.00001 0.00004 0.00003 -3.14104 D101 -3.14098 0.00000 0.00002 0.00004 0.00006 -3.14092 D102 0.00008 0.00000 0.00000 0.00004 0.00005 0.00013 D103 0.00045 -0.00000 -0.00001 -0.00000 -0.00001 0.00044 D104 3.14083 -0.00000 -0.00000 -0.00001 -0.00001 3.14082 D105 -3.14060 -0.00000 0.00000 -0.00001 -0.00000 -3.14061 D106 -0.00023 0.00000 0.00001 -0.00001 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000126 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.005736 0.000006 NO RMS Displacement 0.001634 0.000004 NO Predicted change in Energy=-5.910197D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173497 5.335223 7.728712 2 9 0 -0.348293 7.452318 1.362511 3 9 0 2.901620 10.173280 4.809042 4 8 0 2.666699 5.923184 5.014140 5 1 0 1.718462 5.727276 4.969520 6 7 0 5.257526 6.047099 1.671362 7 7 0 4.961617 8.128128 2.530616 8 7 0 4.755792 7.178827 3.488052 9 7 0 1.851122 7.722043 8.753871 10 7 0 -0.046185 9.148851 16.001775 11 6 0 5.258480 7.396658 1.467509 12 6 0 4.934109 5.950602 2.952273 13 6 0 4.374431 7.547005 4.837537 14 6 0 2.854910 7.325945 5.113486 15 6 0 1.976285 8.112071 4.076020 16 6 0 1.168974 7.415988 3.166061 17 6 0 0.430350 8.139648 2.237238 18 6 0 0.425928 9.537720 2.215423 19 6 0 1.251021 10.227069 3.095122 20 6 0 2.010536 9.507225 3.981634 21 6 0 2.498720 7.841373 6.461268 22 6 0 2.166582 7.118914 7.591370 23 6 0 1.758936 5.493701 9.362280 24 6 0 1.629141 6.844209 9.744208 25 6 0 1.271662 7.317886 11.095134 26 6 0 1.098309 6.424688 12.166111 27 6 0 0.759326 6.890748 13.429774 28 6 0 0.588201 8.268978 13.642532 29 6 0 0.761205 9.171479 12.578468 30 6 0 1.099736 8.695252 11.319727 31 6 0 0.237868 8.754164 14.944334 32 1 0 5.489808 7.851601 0.514010 33 1 0 4.819124 5.042428 3.524754 34 1 0 1.135588 6.334512 3.130586 35 1 0 -0.261085 10.039898 1.534832 36 1 0 2.498204 8.918353 6.585181 37 1 0 1.620853 4.615122 9.976476 38 1 0 1.230110 5.358041 12.026201 39 1 0 0.628183 6.195095 14.250605 40 1 0 0.629506 10.234845 12.743460 41 1 0 1.233609 9.385834 10.496026 42 1 0 4.626781 8.595401 4.974637 43 1 0 4.937750 6.937316 5.547119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167289 0.000000 3 F 5.697493 5.462979 0.000000 4 O 2.820966 4.976226 4.261522 0.000000 5 H 2.823810 4.500862 4.603538 0.969291 0.000000 6 N 6.834435 5.787507 5.693918 4.231065 4.848207 7 N 6.526418 5.478716 3.690184 4.036870 4.714912 8 N 5.296255 5.535739 3.761610 2.875742 3.677924 9 N 2.617591 7.716371 4.761700 4.229261 4.279954 10 N 9.376263 14.740337 11.619650 11.768296 11.684682 11 C 7.278001 5.608032 4.942698 4.633254 5.251918 12 C 5.551040 5.717190 5.040794 3.064832 3.802571 13 C 4.253820 5.864204 3.011197 2.363119 3.222267 14 C 3.356591 4.934195 2.863945 1.418814 1.966718 15 C 4.592596 3.633465 2.375321 2.479509 2.559699 16 C 5.114337 2.357161 3.647480 2.808388 2.531037 17 C 6.407780 1.357885 4.105729 4.198233 3.865764 18 C 7.149219 2.382389 3.641407 5.091045 4.875979 19 C 6.800829 3.641289 2.380104 4.920387 4.896938 20 C 5.610059 4.080014 1.386458 3.787080 3.917811 21 C 2.827185 5.852706 2.886168 2.408702 2.702503 22 C 1.788984 6.725655 4.196520 2.884788 3.001927 23 C 1.692785 8.501347 6.628436 4.462601 4.399152 24 C 2.575962 8.633242 6.087510 4.929336 4.904402 25 C 4.009620 9.867435 7.094011 6.392950 6.344511 26 C 4.693983 10.948354 8.451647 7.339077 7.256852 27 C 6.076318 12.130994 9.470029 8.683153 8.593574 28 C 6.789208 12.342725 9.327852 9.179981 9.108177 29 C 6.342835 11.401060 8.120897 8.449934 8.406840 30 C 5.033701 10.138432 6.915227 7.064004 7.036820 31 C 8.215900 13.656658 10.575141 10.607659 10.528586 32 H 8.329586 5.912936 5.525958 5.651541 6.211874 33 H 4.975775 6.097955 5.625999 2.761691 3.488620 34 H 4.818568 2.564660 4.546671 2.461965 2.022413 35 H 8.150172 2.594777 4.554223 6.133909 5.857849 36 H 3.775171 6.126016 2.211844 3.386384 3.660782 37 H 2.424129 9.280496 7.696483 5.237327 5.129914 38 H 4.399876 10.981422 8.835601 7.179984 7.083190 39 H 6.757400 12.986034 10.494645 9.462651 9.356607 40 H 7.178990 11.756893 8.253562 9.082013 9.051969 41 H 4.994884 9.469001 5.978638 6.640389 6.645480 42 H 4.922630 6.253435 2.343780 3.314246 4.084664 43 H 3.868740 6.761540 3.893847 2.543660 3.487354 6 7 8 9 10 6 N 0.000000 7 N 2.270806 0.000000 8 N 2.198388 1.363899 0.000000 9 N 8.035606 6.969146 6.038298 0.000000 10 N 15.592016 14.408056 13.547443 7.626772 0.000000 11 C 1.364868 1.324149 2.093499 8.050282 15.570951 12 C 1.324629 2.218145 1.351811 6.804510 14.329048 13 C 3.613065 2.450383 1.449862 4.662124 12.113957 14 C 4.388192 3.428255 2.505401 3.796958 11.414647 15 C 4.562130 3.361657 2.990369 4.695751 12.140384 16 C 4.563359 3.910892 3.609043 5.637608 13.009035 17 C 5.291560 4.540769 4.604038 6.682776 13.809709 18 C 5.985380 4.760122 5.092316 6.933914 13.799913 19 C 5.962493 4.300318 4.661501 6.217453 13.016412 20 C 5.277573 3.565984 3.633386 5.097700 12.200095 21 C 5.811508 4.647377 3.791220 2.385300 9.960287 22 C 6.763818 5.868728 4.852300 1.347103 8.930391 23 C 8.467385 7.991809 6.806420 2.311745 7.791115 24 C 8.886586 8.049208 7.001957 1.341877 6.875699 25 C 10.310650 9.360728 8.368165 2.445532 5.400396 26 C 11.295195 10.519963 9.447466 3.727363 4.841822 27 C 12.617679 11.746575 10.718795 4.873103 3.516115 28 C 13.040256 11.942416 11.030444 5.078692 2.596661 29 C 12.204246 10.940356 10.127341 4.232768 3.517303 30 C 10.834707 9.616872 8.775045 2.845230 4.841535 31 C 14.446348 13.296847 12.415302 6.479945 1.163892 32 H 2.156304 2.102891 3.136293 9.008448 16.498513 33 H 2.153282 3.245021 2.137653 6.582784 14.007498 34 H 4.382044 4.267964 3.734505 5.835972 13.228174 35 H 6.812940 5.650050 6.096708 7.870731 14.495950 36 H 6.324838 4.809611 4.208902 2.559901 9.757012 37 H 9.178827 8.884973 7.648534 3.346751 7.722561 38 H 11.131828 10.571834 9.415184 4.084397 5.639535 39 H 13.404853 12.644106 11.568813 5.834486 3.499435 40 H 12.710120 11.291928 10.584330 4.870661 3.500365 41 H 10.257376 8.884123 8.147905 2.486891 5.657499 42 H 4.219397 2.510717 2.057488 4.769659 11.989190 43 H 3.989516 3.243131 2.081152 4.519550 11.791112 11 12 13 14 15 11 C 0.000000 12 C 2.097812 0.000000 13 C 3.487296 2.532975 0.000000 14 C 4.367527 3.299315 1.560116 0.000000 15 C 4.253110 3.831902 2.578820 1.570449 0.000000 16 C 4.428263 4.045899 3.617452 2.577393 1.401538 17 C 4.945235 5.058363 4.761151 3.848819 2.402456 18 C 5.338265 5.808102 5.140925 4.380715 2.810321 19 C 5.169146 5.645680 4.469278 3.881079 2.441595 20 C 4.617841 4.717672 3.187952 2.598469 1.398763 21 C 5.722907 4.671100 2.498289 1.486288 2.456750 22 C 6.865759 5.526788 3.555483 2.580033 3.657904 23 C 8.842820 7.167892 5.615173 4.755053 5.903190 24 C 9.054338 7.606032 5.666212 4.814371 5.818620 25 C 10.420753 9.032673 6.988361 6.187637 7.098957 26 C 11.520062 9.991644 8.105589 7.323758 8.310697 27 C 12.790392 11.317717 9.344849 8.587288 9.511327 28 C 13.069186 11.770447 9.611697 8.875354 9.667965 29 C 12.117297 10.975008 8.695765 7.969665 8.653923 30 C 10.772543 9.604676 7.352611 6.593411 7.319817 31 C 14.445559 13.180447 10.987071 10.272989 11.025182 32 H 1.081502 3.141293 4.475459 5.326742 5.010050 33 H 3.157165 1.079693 2.862527 3.405387 4.219992 34 H 4.570800 3.822033 3.856673 2.805512 2.181818 35 H 6.120200 6.761769 6.213726 5.466418 3.896149 36 H 6.010428 5.285754 2.907763 2.197473 2.686704 37 H 9.662908 7.880393 6.525858 5.702642 6.868068 38 H 11.483453 9.818702 8.145871 7.368735 8.446706 39 H 13.648844 12.093514 10.220953 9.472280 10.440994 40 H 12.515182 11.521792 9.151643 8.463488 9.024661 41 H 10.083180 9.077595 6.727894 5.986944 6.587148 42 H 3.759784 3.343556 1.087019 2.184107 2.840114 43 H 4.117898 2.776121 1.092042 2.162706 3.509196 16 17 18 19 20 16 C 0.000000 17 C 1.389950 0.000000 18 C 2.440814 1.398249 0.000000 19 C 2.813172 2.401415 1.389191 0.000000 20 C 2.397219 2.722163 2.373059 1.371474 0.000000 21 C 3.578766 4.712701 5.020085 4.310364 3.026875 22 C 4.546080 5.720414 6.146649 5.542123 4.331117 23 C 6.514321 7.715725 8.319168 7.870199 6.717368 24 C 6.618965 7.711670 8.086119 7.469743 6.359589 25 C 7.930345 8.935627 9.191964 8.512577 7.479374 26 C 9.054755 10.098009 10.447931 9.836883 8.793172 27 C 10.285305 11.266803 11.527328 10.870963 9.883261 28 C 10.527172 11.407120 11.498472 10.748085 9.843234 29 C 9.583394 10.397845 10.374933 9.554478 8.693625 30 C 8.253701 9.124055 9.167994 8.367406 7.438849 31 C 11.890560 12.723403 12.754392 11.983312 11.130600 32 H 5.088491 5.352626 5.601847 5.502027 5.183709 33 H 4.368758 5.523749 6.420449 6.308442 5.294462 34 H 1.082572 2.133997 3.406123 3.894429 3.399400 35 H 3.404538 2.140656 1.089667 2.180826 3.380952 36 H 3.964131 4.877193 4.875728 3.930485 2.713494 37 H 7.377723 8.586931 9.267888 8.887281 7.747429 38 H 9.096207 10.207877 10.694288 10.172121 9.085145 39 H 11.164684 12.171336 12.492384 11.878112 10.878092 40 H 9.998178 10.714953 10.553056 9.668339 8.899791 41 H 7.590314 8.390816 8.321286 7.448581 6.561681 42 H 4.076566 5.031014 5.113550 4.194123 2.943165 43 H 4.483553 5.719928 6.182139 5.516044 4.198067 21 22 23 24 25 21 C 0.000000 22 C 1.381808 0.000000 23 C 3.804566 2.437953 0.000000 24 C 3.539520 2.235848 1.409463 0.000000 25 C 4.822077 3.621717 2.562785 1.475521 0.000000 26 C 6.042631 4.748833 3.027315 2.514637 1.405292 27 C 7.244947 6.009941 4.415367 3.787102 2.428061 28 C 7.443352 6.358498 5.233865 4.279072 2.803735 29 C 6.496790 5.573083 4.986520 3.768624 2.428302 30 C 5.127464 4.186125 3.809996 2.487748 1.406108 31 C 8.826498 7.775607 6.641054 5.711820 4.236504 32 H 6.657070 7.853005 9.887921 10.055652 11.403411 33 H 4.673488 5.280639 6.606445 7.218311 8.664459 34 H 3.901564 4.645087 6.318983 6.651570 8.026180 35 H 6.059687 7.148942 9.274553 9.009952 10.057735 36 H 1.084085 2.088150 4.470687 3.877730 4.940200 37 H 4.851395 3.500789 1.080835 2.241171 2.945889 38 H 6.224532 4.862652 2.719290 2.752347 2.170162 39 H 8.178198 6.896776 5.066189 4.661639 3.410531 40 H 6.977722 6.214149 5.931815 4.635860 3.411450 41 H 4.501682 3.800841 4.087793 2.679839 2.153320 42 H 2.703196 3.883283 6.090689 5.899264 7.095727 43 H 2.757146 3.448379 5.171493 5.345196 6.660744 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416906 1.405015 0.000000 29 C 2.797952 2.434431 1.405941 0.000000 30 C 2.423186 2.797215 2.416362 1.387741 0.000000 31 C 3.726304 2.457261 1.432769 2.458731 3.726133 32 H 12.533667 13.788316 14.019916 13.025088 11.693930 33 H 9.509373 10.863134 11.431569 10.746419 9.377557 34 H 9.036052 10.321059 10.702467 9.871728 8.522700 35 H 11.311136 12.346985 12.265963 11.124798 9.970159 36 H 6.270953 7.347335 7.340028 6.245056 4.941802 37 H 2.888267 4.224450 5.277974 5.316930 4.327049 38 H 1.083827 2.130926 3.390888 3.881646 3.413661 39 H 2.149150 1.083926 2.161560 3.416518 3.881134 40 H 3.882061 3.416264 2.162098 1.084119 2.149064 41 H 3.402334 3.880371 3.400650 2.146084 1.083193 42 H 8.299362 9.452639 9.568128 8.549432 7.260177 43 H 7.669104 8.921751 9.285882 8.477906 7.151482 31 32 33 34 35 31 C 0.000000 32 H 15.382840 0.000000 33 H 12.851915 4.172032 0.000000 34 H 12.092364 5.301628 3.923428 0.000000 35 H 13.480238 6.237267 7.398853 4.269310 0.000000 36 H 8.660919 6.851771 5.456710 4.524067 5.863238 37 H 6.612408 10.722960 7.213615 7.075168 10.209370 38 H 4.586250 12.525710 9.233377 8.949548 11.585002 39 H 2.680008 14.665383 11.573094 11.132463 13.314060 40 H 2.681351 13.373924 11.379747 10.386340 11.245644 41 H 4.601951 10.959459 8.962128 7.973072 9.108507 42 H 10.894155 4.603830 3.842236 4.549788 6.148989 43 H 10.662902 5.145179 2.773921 4.545266 7.263082 36 37 38 39 40 36 H 0.000000 37 H 5.548732 0.000000 38 H 6.624846 2.214946 0.000000 39 H 8.346966 4.663677 2.451723 0.000000 40 H 6.568835 6.341944 4.965722 4.311736 0.000000 41 H 4.136720 4.814518 4.308661 4.964295 2.477240 42 H 2.688678 7.063753 8.470090 10.382381 8.889353 43 H 3.309602 6.001133 7.630151 9.740325 9.012324 41 42 43 41 H 0.000000 42 H 6.528716 0.000000 43 H 6.648879 1.781483 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100251 0.0578064 0.0546104 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7342378414 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= -0.001079 0.000239 -0.000205 Rot= 1.000000 -0.000002 -0.000013 0.000019 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2166. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2929 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2363. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2852 1269. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271564 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000004424 -0.000000236 0.000041870 2 9 0.000004911 0.000001113 -0.000015335 3 9 -0.000003904 0.000000674 0.000000689 4 8 0.000020768 0.000012568 -0.000039119 5 1 -0.000025157 0.000006589 -0.000030122 6 7 0.000019419 0.000043552 -0.000004147 7 7 0.000013956 -0.000061765 -0.000025845 8 7 0.000000769 -0.000016812 0.000038991 9 7 0.000007701 0.000007924 0.000016751 10 7 -0.000024466 -0.000007133 -0.000014942 11 6 -0.000007402 0.000046373 -0.000085427 12 6 -0.000030578 0.000002217 0.000058913 13 6 -0.000017844 -0.000020669 0.000011312 14 6 -0.000028032 0.000025797 0.000007328 15 6 0.000031967 -0.000043813 0.000024482 16 6 0.000012064 0.000003754 0.000010132 17 6 -0.000021103 0.000038115 0.000012848 18 6 -0.000000163 -0.000050354 -0.000000474 19 6 -0.000005013 0.000042301 -0.000002481 20 6 0.000024562 -0.000007324 -0.000000368 21 6 -0.000002974 0.000006374 -0.000008248 22 6 -0.000008193 -0.000017549 0.000008786 23 6 0.000008508 -0.000007578 -0.000030612 24 6 -0.000012589 0.000020592 0.000020839 25 6 0.000003617 0.000009746 -0.000010478 26 6 0.000005492 0.000006650 -0.000019060 27 6 -0.000005149 0.000021345 0.000000480 28 6 -0.000019232 -0.000013557 -0.000014284 29 6 -0.000004834 -0.000005589 0.000013830 30 6 0.000009980 -0.000025812 -0.000013558 31 6 0.000050699 0.000014969 0.000036613 32 1 0.000006141 0.000001107 -0.000013612 33 1 -0.000005364 -0.000006608 0.000009648 34 1 -0.000006225 -0.000012143 0.000004067 35 1 -0.000005828 0.000004476 -0.000005974 36 1 0.000002674 0.000003563 0.000009525 37 1 -0.000004708 -0.000008777 0.000002042 38 1 0.000000361 -0.000010514 -0.000004589 39 1 -0.000001581 -0.000001929 0.000003567 40 1 0.000000522 0.000000987 0.000003768 41 1 0.000002840 0.000003239 -0.000005264 42 1 0.000001687 0.000004008 0.000000186 43 1 0.000007279 -0.000009870 0.000007270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085427 RMS 0.000020494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081363 RMS 0.000017636 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 DE= -4.46D-07 DEPred=-5.91D-07 R= 7.54D-01 Trust test= 7.54D-01 RLast= 5.02D-03 DXMaxT set to 1.38D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00786 0.00925 0.01076 0.01088 Eigenvalues --- 0.01147 0.01452 0.01495 0.01587 0.01667 Eigenvalues --- 0.01731 0.01757 0.01772 0.01938 0.01977 Eigenvalues --- 0.02017 0.02020 0.02040 0.02085 0.02090 Eigenvalues --- 0.02093 0.02129 0.02129 0.02147 0.02162 Eigenvalues --- 0.02166 0.02185 0.02241 0.02277 0.02286 Eigenvalues --- 0.02397 0.02411 0.02445 0.02466 0.03464 Eigenvalues --- 0.04429 0.05420 0.05691 0.06672 0.07345 Eigenvalues --- 0.07818 0.08272 0.09398 0.12092 0.12947 Eigenvalues --- 0.15754 0.15853 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16010 0.16068 Eigenvalues --- 0.16246 0.17752 0.20209 0.21730 0.22029 Eigenvalues --- 0.22314 0.22806 0.23062 0.23571 0.23673 Eigenvalues --- 0.23876 0.24027 0.24460 0.24777 0.24917 Eigenvalues --- 0.24999 0.25006 0.25102 0.25431 0.25776 Eigenvalues --- 0.26082 0.27013 0.29644 0.32354 0.33079 Eigenvalues --- 0.34271 0.34420 0.34996 0.35096 0.35269 Eigenvalues --- 0.35374 0.35389 0.35402 0.35543 0.35635 Eigenvalues --- 0.35862 0.35890 0.36058 0.36683 0.37493 Eigenvalues --- 0.38722 0.39784 0.40614 0.41160 0.41886 Eigenvalues --- 0.42387 0.43054 0.43652 0.44723 0.44907 Eigenvalues --- 0.45446 0.45848 0.46060 0.46160 0.47377 Eigenvalues --- 0.48157 0.49276 0.50287 0.50475 0.51327 Eigenvalues --- 0.52402 0.52975 0.53172 0.54594 0.54950 Eigenvalues --- 0.58770 0.64051 1.25545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-3.20288152D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07522 0.09495 -0.13971 -0.02579 0.00056 RFO-DIIS coefs: -0.00244 -0.00279 Iteration 1 RMS(Cart)= 0.00035664 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38069 0.00000 0.00005 -0.00007 -0.00002 3.38067 R2 3.19890 -0.00002 0.00001 -0.00012 -0.00011 3.19879 R3 2.56603 0.00001 -0.00003 0.00006 0.00002 2.56606 R4 2.62003 -0.00000 -0.00004 0.00007 0.00004 2.62006 R5 1.83169 0.00002 -0.00004 0.00003 -0.00001 1.83169 R6 2.68117 -0.00001 0.00013 -0.00011 0.00002 2.68119 R7 2.57923 -0.00000 0.00003 -0.00001 0.00002 2.57925 R8 2.50319 0.00007 -0.00005 0.00013 0.00008 2.50327 R9 2.57740 0.00005 -0.00002 0.00008 0.00006 2.57745 R10 2.50228 0.00000 -0.00002 0.00001 -0.00001 2.50227 R11 2.55455 -0.00003 0.00002 -0.00008 -0.00006 2.55450 R12 2.73984 0.00001 -0.00002 0.00006 0.00004 2.73988 R13 2.54566 0.00001 -0.00002 0.00005 0.00003 2.54568 R14 2.53578 -0.00001 0.00004 -0.00006 -0.00002 2.53576 R15 2.19944 -0.00001 0.00001 -0.00001 0.00000 2.19944 R16 2.04374 0.00001 -0.00002 0.00004 0.00002 2.04377 R17 2.04032 0.00001 -0.00002 0.00003 0.00001 2.04034 R18 2.94819 -0.00001 0.00000 0.00002 0.00002 2.94822 R19 2.05417 0.00001 -0.00000 0.00001 0.00000 2.05417 R20 2.06366 0.00001 -0.00002 0.00004 0.00002 2.06367 R21 2.96772 -0.00005 -0.00005 -0.00019 -0.00024 2.96748 R22 2.80868 0.00003 0.00001 0.00004 0.00005 2.80873 R23 2.64852 -0.00000 -0.00003 0.00001 -0.00003 2.64850 R24 2.64328 0.00001 0.00004 0.00001 0.00005 2.64333 R25 2.62662 0.00001 0.00001 0.00001 0.00002 2.62664 R26 2.04576 0.00001 -0.00001 0.00003 0.00003 2.04579 R27 2.64231 -0.00003 0.00006 -0.00011 -0.00006 2.64225 R28 2.62519 0.00002 -0.00004 0.00011 0.00007 2.62526 R29 2.05917 0.00001 -0.00001 0.00003 0.00002 2.05919 R30 2.59171 0.00003 -0.00007 0.00010 0.00003 2.59174 R31 2.61124 0.00003 -0.00001 0.00001 -0.00000 2.61124 R32 2.04862 0.00000 -0.00000 0.00001 0.00001 2.04863 R33 2.66350 0.00001 -0.00004 0.00009 0.00005 2.66355 R34 2.04248 0.00001 -0.00001 0.00003 0.00002 2.04250 R35 2.78833 -0.00003 0.00003 -0.00008 -0.00005 2.78829 R36 2.65562 -0.00001 0.00001 -0.00003 -0.00002 2.65560 R37 2.65716 -0.00002 0.00002 -0.00005 -0.00004 2.65712 R38 2.62459 0.00001 -0.00000 0.00004 0.00004 2.62463 R39 2.04814 0.00001 -0.00002 0.00003 0.00001 2.04814 R40 2.65509 -0.00001 0.00001 -0.00003 -0.00002 2.65507 R41 2.04832 0.00000 -0.00001 0.00001 -0.00000 2.04832 R42 2.65684 -0.00001 0.00001 -0.00001 -0.00000 2.65684 R43 2.70754 0.00002 -0.00003 0.00005 0.00002 2.70756 R44 2.62245 0.00002 -0.00002 0.00005 0.00003 2.62248 R45 2.04869 0.00000 -0.00001 0.00000 -0.00001 2.04868 R46 2.04694 0.00001 -0.00001 0.00002 0.00001 2.04695 A1 1.55059 0.00000 -0.00000 0.00002 0.00002 1.55061 A2 1.91009 -0.00002 0.00002 -0.00010 -0.00009 1.91000 A3 1.78916 0.00005 -0.00008 0.00020 0.00012 1.78928 A4 1.78538 0.00007 -0.00009 0.00026 0.00017 1.78556 A5 1.91161 -0.00003 0.00004 -0.00012 -0.00008 1.91153 A6 2.11336 0.00003 -0.00004 0.00015 0.00011 2.11347 A7 2.25793 -0.00000 0.00001 -0.00004 -0.00003 2.25789 A8 1.96355 0.00000 0.00002 -0.00001 0.00002 1.96357 A9 2.01102 -0.00007 0.00011 -0.00030 -0.00019 2.01083 A10 2.15049 0.00003 -0.00005 0.00012 0.00007 2.15056 A11 2.12165 0.00004 -0.00005 0.00018 0.00012 2.12177 A12 1.92760 -0.00001 0.00003 -0.00005 -0.00002 1.92758 A13 2.21430 0.00001 0.00001 0.00006 0.00007 2.21437 A14 2.14128 0.00000 -0.00004 -0.00001 -0.00005 2.14124 A15 1.96583 -0.00001 0.00001 -0.00001 0.00000 1.96583 A16 1.87680 0.00000 0.00001 -0.00003 -0.00002 1.87677 A17 1.90428 0.00000 0.00001 -0.00001 0.00001 1.90428 A18 1.91820 -0.00000 0.00002 0.00001 0.00003 1.91823 A19 1.88429 0.00000 -0.00001 0.00003 0.00001 1.88430 A20 1.91427 -0.00000 -0.00005 0.00002 -0.00003 1.91424 A21 1.83062 -0.00000 -0.00001 -0.00008 -0.00009 1.83053 A22 1.95459 -0.00004 0.00008 -0.00029 -0.00020 1.95439 A23 1.95473 0.00005 -0.00010 0.00016 0.00006 1.95479 A24 1.93600 0.00002 0.00001 0.00008 0.00009 1.93609 A25 1.92268 -0.00002 -0.00003 0.00001 -0.00001 1.92267 A26 1.86647 0.00001 0.00004 0.00011 0.00015 1.86662 A27 2.09736 -0.00003 0.00009 -0.00012 -0.00003 2.09733 A28 2.12959 0.00003 -0.00007 0.00018 0.00011 2.12970 A29 2.05519 0.00000 -0.00002 -0.00005 -0.00007 2.05512 A30 2.07303 0.00000 0.00006 -0.00002 0.00004 2.07306 A31 2.13553 -0.00000 -0.00002 0.00002 -0.00000 2.13553 A32 2.07353 -0.00000 -0.00003 0.00000 -0.00003 2.07350 A33 2.06196 0.00000 -0.00002 0.00002 -0.00000 2.06196 A34 2.08777 -0.00001 0.00006 -0.00003 0.00003 2.08779 A35 2.13256 0.00000 -0.00005 0.00003 -0.00002 2.13254 A36 2.07648 0.00001 -0.00005 0.00012 0.00008 2.07655 A37 2.06296 -0.00001 0.00001 -0.00009 -0.00008 2.06288 A38 2.14277 -0.00000 0.00004 -0.00003 0.00001 2.14278 A39 2.06894 -0.00001 0.00010 -0.00023 -0.00013 2.06881 A40 2.04275 0.00000 -0.00000 -0.00004 -0.00004 2.04271 A41 2.08235 -0.00000 0.00005 -0.00009 -0.00004 2.08231 A42 2.15744 -0.00000 -0.00005 0.00015 0.00010 2.15754 A43 2.23689 0.00008 0.00002 0.00010 0.00011 2.23700 A44 2.03564 -0.00003 -0.00002 -0.00002 -0.00004 2.03559 A45 2.01066 -0.00005 0.00001 -0.00008 -0.00007 2.01058 A46 1.96173 -0.00001 -0.00002 0.00000 -0.00002 1.96171 A47 2.19339 0.00005 0.00001 0.00005 0.00007 2.19346 A48 2.12701 -0.00004 0.00001 -0.00006 -0.00005 2.12696 A49 1.95385 0.00000 0.00001 0.00001 0.00003 1.95387 A50 2.09852 -0.00000 -0.00001 -0.00002 -0.00003 2.09849 A51 2.23080 0.00000 -0.00000 0.00000 0.00000 2.23080 A52 1.99501 -0.00000 -0.00001 -0.00003 -0.00004 1.99497 A53 2.10107 -0.00001 0.00001 -0.00001 0.00000 2.10108 A54 2.18707 0.00001 -0.00000 0.00004 0.00004 2.18710 A55 2.12186 -0.00000 -0.00000 0.00000 0.00000 2.12186 A56 2.08326 -0.00000 0.00000 -0.00001 -0.00001 2.08325 A57 2.07807 0.00000 -0.00000 0.00001 0.00001 2.07808 A58 2.10624 -0.00000 0.00000 -0.00001 -0.00001 2.10623 A59 2.10847 -0.00000 0.00001 -0.00001 0.00000 2.10848 A60 2.06847 0.00000 -0.00002 0.00002 0.00001 2.06847 A61 2.09056 0.00001 -0.00001 0.00002 0.00001 2.09057 A62 2.09806 -0.00000 -0.00000 0.00000 -0.00000 2.09806 A63 2.09457 -0.00000 0.00002 -0.00003 -0.00001 2.09456 A64 2.09450 -0.00001 0.00002 -0.00003 -0.00001 2.09449 A65 2.09387 0.00001 -0.00001 0.00002 0.00001 2.09388 A66 2.09482 0.00000 -0.00001 0.00001 0.00000 2.09482 A67 2.09003 0.00000 -0.00001 0.00001 -0.00000 2.09003 A68 2.09382 -0.00000 0.00002 -0.00003 -0.00001 2.09381 A69 2.09934 0.00000 -0.00000 0.00001 0.00001 2.09935 A70 2.10698 -0.00000 0.00001 -0.00001 0.00000 2.10698 A71 2.08052 -0.00000 0.00001 -0.00000 0.00000 2.08052 A72 2.09568 0.00000 -0.00001 0.00001 -0.00000 2.09568 A73 3.14206 -0.00000 -0.00008 0.00006 -0.00002 3.14204 A74 3.14218 -0.00005 -0.00009 -0.00155 -0.00164 3.14054 D1 -0.00704 0.00001 0.00018 0.00001 0.00019 -0.00685 D2 3.08569 -0.00000 0.00014 0.00002 0.00016 3.08585 D3 0.00174 -0.00000 -0.00022 0.00009 -0.00012 0.00161 D4 3.13742 -0.00000 -0.00005 -0.00005 -0.00011 3.13731 D5 -2.91390 0.00002 0.00044 0.00058 0.00102 -2.91288 D6 -0.81270 0.00001 0.00050 0.00047 0.00097 -0.81173 D7 1.28407 0.00002 0.00053 0.00052 0.00106 1.28513 D8 0.00185 0.00001 0.00022 -0.00020 0.00002 0.00187 D9 3.13615 -0.00000 0.00001 -0.00001 -0.00001 3.13614 D10 -0.00382 -0.00001 -0.00010 0.00000 -0.00010 -0.00392 D11 3.13801 -0.00000 -0.00002 0.00003 0.00001 3.13803 D12 -0.00318 0.00000 0.00016 -0.00028 -0.00012 -0.00331 D13 -3.12133 0.00000 0.00016 -0.00010 0.00006 -3.12127 D14 0.00081 -0.00001 -0.00024 0.00030 0.00006 0.00087 D15 -3.13362 0.00000 -0.00003 0.00012 0.00009 -3.13353 D16 0.00464 0.00001 -0.00004 0.00018 0.00015 0.00479 D17 -3.13718 -0.00000 -0.00011 0.00015 0.00004 -3.13714 D18 3.12026 0.00000 -0.00003 -0.00002 -0.00005 3.12021 D19 -0.02156 -0.00000 -0.00011 -0.00005 -0.00016 -0.02172 D20 1.78894 -0.00001 -0.00006 -0.00024 -0.00030 1.78864 D21 -0.32702 -0.00000 -0.00010 -0.00023 -0.00033 -0.32735 D22 -2.40212 -0.00000 -0.00006 -0.00023 -0.00028 -2.40240 D23 -1.32406 -0.00000 -0.00006 -0.00002 -0.00008 -1.32415 D24 2.84316 0.00000 -0.00010 -0.00000 -0.00011 2.84305 D25 0.76806 0.00000 -0.00006 -0.00000 -0.00006 0.76800 D26 0.01063 -0.00001 -0.00008 -0.00012 -0.00020 0.01042 D27 -3.08423 -0.00000 -0.00005 -0.00013 -0.00018 -3.08441 D28 -0.00948 0.00000 -0.00008 0.00019 0.00011 -0.00937 D29 3.14047 0.00000 -0.00002 0.00012 0.00010 3.14057 D30 1.13046 -0.00003 0.00016 -0.00017 -0.00001 1.13045 D31 -0.98303 0.00002 0.00006 0.00018 0.00024 -0.98279 D32 -3.04619 0.00001 0.00002 -0.00002 0.00000 -3.04618 D33 -3.06053 -0.00003 0.00020 -0.00021 -0.00002 -3.06055 D34 1.10917 0.00002 0.00010 0.00013 0.00023 1.10940 D35 -0.95399 0.00001 0.00006 -0.00006 -0.00000 -0.95400 D36 -0.97318 -0.00003 0.00014 -0.00017 -0.00003 -0.97321 D37 -3.08666 0.00002 0.00004 0.00018 0.00022 -3.08645 D38 1.13336 0.00001 0.00000 -0.00002 -0.00002 1.13335 D39 -0.03731 0.00002 -0.00008 0.00043 0.00034 -0.03697 D40 -3.12846 0.00002 -0.00005 0.00019 0.00014 -3.12832 D41 2.00140 0.00000 -0.00003 0.00020 0.00016 2.00157 D42 -1.08975 0.00000 -0.00000 -0.00004 -0.00004 -1.08979 D43 -2.18483 -0.00001 -0.00004 0.00033 0.00029 -2.18454 D44 1.00720 -0.00001 -0.00001 0.00009 0.00009 1.00729 D45 0.12848 0.00002 0.00009 0.00015 0.00024 0.12872 D46 -3.01548 0.00001 0.00008 -0.00003 0.00005 -3.01543 D47 -1.90181 0.00001 0.00018 0.00014 0.00033 -1.90149 D48 1.23741 0.00001 0.00017 -0.00004 0.00013 1.23755 D49 2.27592 -0.00000 0.00016 -0.00003 0.00013 2.27605 D50 -0.86804 -0.00001 0.00015 -0.00021 -0.00006 -0.86811 D51 -3.11216 -0.00000 -0.00003 -0.00015 -0.00018 -3.11234 D52 -0.02147 -0.00000 0.00004 -0.00007 -0.00003 -0.02150 D53 -0.01889 -0.00000 -0.00006 0.00008 0.00002 -0.01887 D54 3.07179 0.00000 0.00001 0.00016 0.00017 3.07197 D55 0.04707 -0.00000 0.00022 -0.00021 0.00000 0.04708 D56 -3.13328 0.00000 0.00009 0.00022 0.00031 -3.13297 D57 -3.04525 -0.00000 0.00024 -0.00044 -0.00019 -3.04544 D58 0.05759 0.00000 0.00011 -0.00000 0.00011 0.05770 D59 -3.14063 -0.00001 0.00010 -0.00035 -0.00024 -3.14088 D60 -0.04480 -0.00000 -0.00004 -0.00003 -0.00007 -0.04487 D61 0.05004 -0.00001 0.00003 -0.00043 -0.00039 0.04964 D62 -3.13731 -0.00000 -0.00011 -0.00011 -0.00022 -3.13753 D63 -3.11564 0.00001 -0.00005 0.00024 0.00018 -3.11546 D64 0.07205 0.00001 -0.00001 0.00018 0.00017 0.07221 D65 0.07236 -0.00000 0.00009 -0.00008 0.00001 0.07237 D66 -3.02313 -0.00000 0.00013 -0.00014 -0.00001 -3.02314 D67 -0.03402 0.00000 -0.00004 0.00016 0.00011 -0.03391 D68 3.05926 0.00000 -0.00009 0.00021 0.00013 3.05938 D69 3.07134 0.00000 -0.00020 0.00033 0.00013 3.07148 D70 -0.03066 -0.00000 -0.00006 -0.00012 -0.00018 -0.03084 D71 0.06400 0.00001 -0.00004 -0.00011 -0.00015 0.06385 D72 -3.13078 0.00000 -0.00008 -0.00010 -0.00018 -3.13097 D73 -3.07525 0.00001 -0.00003 0.00006 0.00004 -3.07522 D74 0.01315 0.00001 -0.00007 0.00007 0.00001 0.01315 D75 0.00394 0.00000 0.00022 -0.00018 0.00004 0.00398 D76 3.13670 0.00000 0.00015 -0.00011 0.00005 3.13675 D77 -3.13119 0.00000 0.00005 -0.00002 0.00002 -3.13117 D78 0.00158 0.00000 -0.00002 0.00005 0.00003 0.00160 D79 -3.08610 -0.00000 -0.00010 -0.00010 -0.00020 -3.08629 D80 0.05538 -0.00000 -0.00011 -0.00007 -0.00018 0.05520 D81 0.06482 -0.00000 -0.00003 -0.00017 -0.00020 0.06462 D82 -3.07688 -0.00000 -0.00004 -0.00015 -0.00019 -3.07707 D83 -3.13948 0.00000 -0.00000 0.00001 0.00001 -3.13947 D84 0.00679 0.00000 -0.00001 -0.00001 -0.00001 0.00678 D85 0.00223 -0.00000 0.00000 -0.00001 -0.00000 0.00222 D86 -3.13469 -0.00000 -0.00000 -0.00003 -0.00003 -3.13472 D87 3.13962 -0.00000 0.00000 -0.00001 -0.00001 3.13961 D88 -0.00077 -0.00000 0.00001 -0.00001 -0.00000 -0.00077 D89 -0.00208 -0.00000 -0.00001 0.00001 -0.00000 -0.00208 D90 3.14071 0.00000 -0.00000 0.00001 0.00001 3.14072 D91 -0.00073 -0.00000 -0.00000 -0.00001 -0.00002 -0.00074 D92 -3.14083 0.00000 -0.00000 0.00001 0.00000 -3.14082 D93 3.13630 -0.00000 0.00001 0.00000 0.00001 3.13630 D94 -0.00380 0.00000 0.00000 0.00002 0.00002 -0.00378 D95 -0.00095 0.00000 -0.00000 0.00004 0.00004 -0.00091 D96 3.14106 0.00000 0.00000 0.00006 0.00006 3.14112 D97 3.13915 0.00000 0.00000 0.00002 0.00002 3.13918 D98 -0.00202 0.00000 0.00000 0.00004 0.00004 -0.00198 D99 0.00109 -0.00000 0.00000 -0.00005 -0.00005 0.00105 D100 -3.14104 -0.00000 0.00001 -0.00002 -0.00001 -3.14106 D101 -3.14092 -0.00000 -0.00000 -0.00006 -0.00006 -3.14099 D102 0.00013 -0.00000 0.00000 -0.00004 -0.00003 0.00009 D103 0.00044 0.00000 0.00000 0.00002 0.00003 0.00047 D104 3.14082 0.00000 -0.00000 0.00002 0.00002 3.14083 D105 -3.14061 -0.00000 -0.00000 -0.00000 -0.00001 -3.14061 D106 -0.00023 -0.00000 -0.00001 -0.00001 -0.00002 -0.00025 Item Value Threshold Converged? Maximum Force 0.000081 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.002647 0.000006 NO RMS Displacement 0.000357 0.000004 NO Predicted change in Energy=-1.601424D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173506 5.335100 7.728857 2 9 0 -0.348296 7.452006 1.362591 3 9 0 2.901569 10.173373 4.808856 4 8 0 2.666586 5.923255 5.013799 5 1 0 1.718361 5.727546 4.968119 6 7 0 5.257635 6.047425 1.671317 7 7 0 4.961628 8.128247 2.530684 8 7 0 4.755890 7.178911 3.488148 9 7 0 1.851318 7.721944 8.753980 10 7 0 -0.047291 9.148937 16.001499 11 6 0 5.258557 7.396992 1.467452 12 6 0 4.934166 5.950765 2.952246 13 6 0 4.374444 7.546906 4.837680 14 6 0 2.854854 7.325998 5.113447 15 6 0 1.976385 8.112034 4.075974 16 6 0 1.168973 7.415899 3.166165 17 6 0 0.430218 8.139458 2.237356 18 6 0 0.425714 9.537499 2.215483 19 6 0 1.250834 10.227044 3.095063 20 6 0 2.010550 9.507209 3.981431 21 6 0 2.498618 7.841256 6.461311 22 6 0 2.166608 7.118777 7.591436 23 6 0 1.758884 5.493616 9.362345 24 6 0 1.629221 6.844152 9.744312 25 6 0 1.271783 7.317873 11.095207 26 6 0 1.098081 6.424691 12.166127 27 6 0 0.759122 6.890822 13.429793 28 6 0 0.588401 8.269083 13.642590 29 6 0 0.761730 9.171560 12.578559 30 6 0 1.100239 8.695264 11.319820 31 6 0 0.238167 8.754344 14.944401 32 1 0 5.489910 7.852008 0.513980 33 1 0 4.819206 5.042555 3.524690 34 1 0 1.135479 6.334408 3.130860 35 1 0 -0.261417 10.039532 1.534887 36 1 0 2.498128 8.918228 6.585329 37 1 0 1.620679 4.615028 9.976515 38 1 0 1.229562 5.358006 12.026186 39 1 0 0.627708 6.195184 14.250592 40 1 0 0.630330 10.234955 12.743577 41 1 0 1.234376 9.385834 10.496144 42 1 0 4.626951 8.595240 4.974972 43 1 0 4.937632 6.937034 5.547220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167295 0.000000 3 F 5.697839 5.462984 0.000000 4 O 2.821452 4.975732 4.261540 0.000000 5 H 2.825393 4.499407 4.603338 0.969288 0.000000 6 N 6.834695 5.787454 5.693737 4.230974 4.847441 7 N 6.526584 5.478780 3.690047 4.036715 4.714152 8 N 5.296410 5.535819 3.761593 2.875669 3.677411 9 N 2.617576 7.716462 4.761989 4.229526 4.281126 10 N 9.376241 14.740007 11.619833 11.768590 11.685843 11 C 7.278333 5.608103 4.942536 4.633227 5.251162 12 C 5.551244 5.717091 5.040721 3.064747 3.801969 13 C 4.253836 5.864257 3.011398 2.363057 3.222089 14 C 3.356826 4.934062 2.864001 1.418825 1.966669 15 C 4.592795 3.633487 2.375332 2.479243 2.558960 16 C 5.114389 2.357178 3.647462 2.807950 2.529704 17 C 6.407812 1.357898 4.105727 4.197801 3.864414 18 C 7.149282 2.382393 3.641397 5.090662 4.874800 19 C 6.801065 3.641361 2.380103 4.920214 4.896162 20 C 5.610370 4.079992 1.386478 3.786938 3.917241 21 C 2.827223 5.852638 2.886477 2.408782 2.702996 22 C 1.788976 6.725644 4.196842 2.885041 3.003038 23 C 1.692727 8.501268 6.628735 4.463000 4.400636 24 C 2.575954 8.633267 6.087800 4.929699 4.905790 25 C 4.009589 9.867444 7.094244 6.393274 6.345848 26 C 4.693944 10.948231 8.451901 7.339444 7.258242 27 C 6.076300 12.130897 9.470258 8.683522 8.594957 28 C 6.789186 12.342746 9.328018 9.180293 9.109482 29 C 6.342802 11.401182 8.121011 8.450180 8.408042 30 C 5.033648 10.138557 6.915363 7.064232 7.038006 31 C 8.215890 13.656705 10.575284 10.607975 10.529895 32 H 8.329935 5.913103 5.525776 5.651514 6.211060 33 H 4.975976 6.097803 5.625985 2.761675 3.488257 34 H 4.818475 2.564641 4.546691 2.461463 2.020781 35 H 8.150202 2.594711 4.554258 6.133496 5.856605 36 H 3.775161 6.126085 2.212241 3.386436 3.661127 37 H 2.424064 9.280355 7.696790 5.237740 5.131400 38 H 4.399840 10.981198 8.835905 7.180398 7.084617 39 H 6.757386 12.985867 10.494895 9.463050 9.358019 40 H 7.178955 11.757098 8.253613 9.082212 9.053082 41 H 4.994827 9.469231 5.978712 6.640541 6.646531 42 H 4.922580 6.253748 2.344150 3.314219 4.084558 43 H 3.868608 6.761460 3.894178 2.543606 3.487395 6 7 8 9 10 6 N 0.000000 7 N 2.270672 0.000000 8 N 2.198382 1.363930 0.000000 9 N 8.035616 6.969112 6.038245 0.000000 10 N 15.592169 14.408121 13.547528 7.626766 0.000000 11 C 1.364878 1.324146 2.093668 8.050364 15.571123 12 C 1.324671 2.218083 1.351782 6.804494 14.329209 13 C 3.613077 2.450504 1.449882 4.661996 12.114005 14 C 4.388207 3.428230 2.505428 3.797017 11.414694 15 C 4.561972 3.361526 2.990302 4.695907 12.140369 16 C 4.563381 3.910946 3.609128 5.637635 13.008786 17 C 5.291593 4.540907 4.604190 6.682831 13.809370 18 C 5.985332 4.760237 5.092449 6.934012 13.799599 19 C 5.962443 4.300403 4.661658 6.217672 13.016279 20 C 5.277338 3.565819 3.633345 5.098014 12.200209 21 C 5.811544 4.647430 3.791263 2.385281 9.960265 22 C 6.763878 5.868763 4.852316 1.347118 8.930401 23 C 8.467578 7.991899 6.806501 2.311730 7.791149 24 C 8.886698 8.049240 7.001979 1.341866 6.875691 25 C 10.310711 9.360701 8.368134 2.445502 5.400412 26 C 11.295364 10.520022 9.447525 3.727328 4.841846 27 C 12.617833 11.746610 10.718837 4.873078 3.516114 28 C 13.040279 11.942336 11.030373 5.078664 2.596671 29 C 12.204151 10.940175 10.127168 4.232729 3.517321 30 C 10.834602 9.616691 8.774862 2.845173 4.841566 31 C 14.446357 13.296746 12.415214 6.479925 1.163893 32 H 2.156362 2.102970 3.136482 9.008544 16.498662 33 H 2.153363 3.244969 2.137605 6.582777 14.007710 34 H 4.382328 4.268194 3.734731 5.835851 13.227769 35 H 6.812890 5.650205 6.096864 7.870843 14.495581 36 H 6.324864 4.809683 4.208948 2.559786 9.756877 37 H 9.179080 8.885102 7.648656 3.346746 7.722622 38 H 11.132115 10.571996 9.415348 4.084374 5.639560 39 H 13.405082 12.644202 11.568916 5.834463 3.499422 40 H 12.709930 11.291659 10.584075 4.870619 3.500379 41 H 10.257152 8.883833 8.147612 2.486823 5.657537 42 H 4.219391 2.510903 2.057489 4.769453 11.989138 43 H 3.989540 3.243309 2.081180 4.519372 11.791265 11 12 13 14 15 11 C 0.000000 12 C 2.097954 0.000000 13 C 3.487487 2.532946 0.000000 14 C 4.367620 3.299332 1.560128 0.000000 15 C 4.253037 3.831751 2.578808 1.570321 0.000000 16 C 4.428394 4.045868 3.617480 2.577243 1.401524 17 C 4.945388 5.058358 4.761272 3.848698 2.402478 18 C 5.338323 5.808065 5.141093 4.380599 2.810331 19 C 5.169155 5.645697 4.469540 3.881085 2.441696 20 C 4.617646 4.717525 3.188094 2.598459 1.398792 21 C 5.723046 4.671122 2.498308 1.486314 2.456802 22 C 6.865911 5.526818 3.555419 2.580126 3.658034 23 C 8.843070 7.168039 5.615136 4.755199 5.903316 24 C 9.054508 7.606114 5.666141 4.814485 5.818771 25 C 10.420859 9.032710 6.988248 6.187700 7.099069 26 C 11.520268 9.991785 8.105557 7.323858 8.310783 27 C 12.790572 11.317849 9.344807 8.587379 9.511415 28 C 13.069234 11.770460 9.611561 8.875387 9.668055 29 C 12.117229 10.974909 8.695539 7.969640 8.654012 30 C 10.772477 9.604559 7.352366 6.593377 7.319910 31 C 14.445583 13.180450 10.986924 10.273017 11.025274 32 H 1.081514 3.141451 4.475682 5.326847 5.010018 33 H 3.157313 1.079701 2.862434 3.405428 4.219863 34 H 4.571190 3.822186 3.856719 2.805380 2.181815 35 H 6.120268 6.761730 6.213922 5.466306 3.896169 36 H 6.010557 5.285774 2.907810 2.197472 2.686824 37 H 9.663210 7.880593 6.525853 5.702804 6.868184 38 H 11.483776 9.818953 8.145931 7.368889 8.446791 39 H 13.649094 12.093716 10.220964 9.472399 10.441077 40 H 12.515012 11.521609 9.151351 8.463417 9.024744 41 H 10.082996 9.077365 6.727548 5.986844 6.587240 42 H 3.759976 3.343509 1.087020 2.184143 2.840280 43 H 4.118138 2.776082 1.092050 2.162733 3.509155 16 17 18 19 20 16 C 0.000000 17 C 1.389958 0.000000 18 C 2.440782 1.398220 0.000000 19 C 2.813235 2.401476 1.389229 0.000000 20 C 2.397183 2.722129 2.373014 1.371488 0.000000 21 C 3.578668 4.712642 5.020082 4.310519 3.027113 22 C 4.546051 5.720403 6.146690 5.542322 4.331409 23 C 6.514278 7.715653 8.319133 7.870342 6.717627 24 C 6.618968 7.711667 8.086149 7.469916 6.359881 25 C 7.930315 8.935590 9.191957 8.512698 7.479625 26 C 9.054658 10.097869 10.447821 9.836941 8.793393 27 C 10.285220 11.266673 11.527220 10.871008 9.883476 28 C 10.527130 11.407067 11.498439 10.748150 9.843447 29 C 9.583389 10.397866 10.374977 9.554578 8.693838 30 C 8.253701 9.124089 9.168058 8.367535 7.439077 31 C 11.890529 12.723363 12.754366 11.983370 11.130807 32 H 5.088690 5.352862 5.601971 5.502050 5.183517 33 H 4.368695 5.523698 6.420383 6.308469 5.294364 34 H 1.082586 2.133998 3.406093 3.894510 3.399395 35 H 3.404487 2.140585 1.089678 2.180874 3.380943 36 H 3.964129 4.877253 4.875853 3.930737 2.713838 37 H 7.377654 8.586815 9.267809 8.887401 7.747675 38 H 9.096074 10.207674 10.694121 10.172165 9.085368 39 H 11.164571 12.171156 12.492226 11.878131 10.878301 40 H 9.998202 10.715029 10.553155 9.668449 8.899991 41 H 7.590357 8.390930 8.321435 7.448752 6.561910 42 H 4.076793 5.031386 5.114003 4.194641 2.943530 43 H 4.483472 5.719947 6.182256 5.516314 4.198250 21 22 23 24 25 21 C 0.000000 22 C 1.381807 0.000000 23 C 3.804553 2.437931 0.000000 24 C 3.539515 2.235862 1.409488 0.000000 25 C 4.822038 3.621707 2.562809 1.475497 0.000000 26 C 6.042606 4.748821 3.027334 2.514606 1.405281 27 C 7.244924 6.009941 4.415409 3.787086 2.428062 28 C 7.443301 6.358491 5.233903 4.279054 2.803742 29 C 6.496708 5.573060 4.986543 3.768597 2.428300 30 C 5.127368 4.186084 3.809996 2.487702 1.406088 31 C 8.826448 7.775607 6.641105 5.711812 4.236520 32 H 6.657228 7.853174 9.888182 10.055830 11.403520 33 H 4.673499 5.280662 6.606607 7.218411 8.664526 34 H 3.901364 4.644912 6.318780 6.651419 8.025996 35 H 6.059692 7.148979 9.274485 9.009974 10.057726 36 H 1.084090 2.088105 4.470601 3.877624 4.940047 37 H 4.851390 3.500771 1.080843 2.241201 2.945941 38 H 6.224538 4.862651 2.719304 2.752327 2.170157 39 H 8.178188 6.896782 5.066233 4.661625 3.410530 40 H 6.977620 6.214120 5.931834 4.635830 3.411445 41 H 4.501546 3.800781 4.087783 2.679796 2.153309 42 H 2.703239 3.883184 6.090561 5.899093 7.095498 43 H 2.757167 3.448249 5.171371 5.345072 6.660604 26 27 28 29 30 26 C 0.000000 27 C 1.388893 0.000000 28 C 2.416919 1.405003 0.000000 29 C 2.797949 2.434414 1.405941 0.000000 30 C 2.423167 2.797206 2.416375 1.387757 0.000000 31 C 3.726331 2.457264 1.432779 2.458739 3.726157 32 H 12.533871 13.788490 14.019954 13.025013 11.693864 33 H 9.509548 10.863307 11.431626 10.746363 9.377475 34 H 9.035796 10.320818 10.702277 9.871582 8.522555 35 H 11.310993 12.346849 12.265934 11.124877 9.970260 36 H 6.270818 7.347191 7.339848 6.244842 4.941580 37 H 2.888320 4.224529 5.278051 5.316992 4.327083 38 H 1.083831 2.130951 3.390902 3.881646 3.413644 39 H 2.149167 1.083925 2.161543 3.416500 3.881122 40 H 3.882055 3.416242 2.162090 1.084115 2.149081 41 H 3.402321 3.880367 3.400667 2.146103 1.083200 42 H 8.299212 9.452468 9.567855 8.549070 7.259807 43 H 7.669066 8.921718 9.285751 8.477676 7.151214 31 32 33 34 35 31 C 0.000000 32 H 15.382850 0.000000 33 H 12.851969 4.172198 0.000000 34 H 12.092188 5.302097 3.923497 0.000000 35 H 13.480221 6.237409 7.398772 4.269238 0.000000 36 H 8.660737 6.851924 5.456716 4.523969 5.863393 37 H 6.612501 10.723271 7.213834 7.074933 10.209242 38 H 4.586279 12.526032 9.233660 8.949248 11.584777 39 H 2.680002 14.665626 11.573340 11.132191 13.313854 40 H 2.681347 13.373743 11.379613 10.386231 11.245806 41 H 4.601978 10.959279 8.961934 7.972979 9.108724 42 H 10.893863 4.604079 3.842115 4.549999 6.149497 43 H 10.662767 5.145453 2.773752 4.545143 7.263224 36 37 38 39 40 36 H 0.000000 37 H 5.548656 0.000000 38 H 6.624754 2.214981 0.000000 39 H 8.346838 4.663756 2.451750 0.000000 40 H 6.568597 6.342003 4.965719 4.311711 0.000000 41 H 4.136448 4.814544 4.308649 4.964290 2.477263 42 H 2.688765 7.063653 8.470039 10.382261 8.888919 43 H 3.309680 6.001045 7.630210 9.740353 9.012031 41 42 43 41 H 0.000000 42 H 6.528242 0.000000 43 H 6.648502 1.781471 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100154 0.0578056 0.0546103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7183076430 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.000537 -0.000283 0.000160 Rot= 1.000000 0.000005 0.000001 -0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2913 543. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3021 858. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271575 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000005504 -0.000000239 -0.000004541 2 9 0.000000757 0.000006557 -0.000001913 3 9 -0.000002491 -0.000013594 -0.000004730 4 8 0.000020749 0.000001029 -0.000000864 5 1 -0.000019122 -0.000002364 -0.000003469 6 7 0.000012518 -0.000002069 -0.000001896 7 7 0.000016424 0.000012923 0.000008641 8 7 -0.000006419 0.000002519 -0.000015268 9 7 -0.000006395 0.000007671 0.000011347 10 7 0.000034518 -0.000002506 -0.000004613 11 6 -0.000029460 -0.000010236 0.000010013 12 6 -0.000000844 0.000000451 0.000006406 13 6 -0.000007930 0.000007280 -0.000000758 14 6 -0.000011344 -0.000014255 -0.000001804 15 6 0.000005924 0.000012469 0.000011498 16 6 -0.000002156 -0.000010136 -0.000001230 17 6 -0.000002743 0.000020893 0.000009830 18 6 -0.000003480 -0.000023872 -0.000005629 19 6 -0.000007133 0.000014181 -0.000015168 20 6 0.000020149 -0.000004549 0.000027462 21 6 0.000009902 0.000008773 -0.000010503 22 6 0.000004035 -0.000015258 0.000007337 23 6 0.000008480 -0.000008466 -0.000003371 24 6 -0.000005210 0.000015216 0.000000184 25 6 0.000004660 0.000001591 -0.000007400 26 6 -0.000004949 0.000006093 0.000001579 27 6 0.000005679 0.000006428 -0.000010917 28 6 0.000027414 -0.000000364 -0.000001610 29 6 0.000005817 -0.000009644 0.000003677 30 6 -0.000001469 -0.000001606 -0.000000838 31 6 -0.000061101 0.000002329 0.000007913 32 1 0.000000739 -0.000000599 -0.000001215 33 1 -0.000002339 -0.000007414 -0.000003127 34 1 -0.000003142 -0.000000111 -0.000013135 35 1 -0.000000487 0.000007778 -0.000001170 36 1 0.000001217 0.000005808 0.000004229 37 1 -0.000001946 -0.000003773 0.000001908 38 1 -0.000000705 -0.000008079 -0.000003103 39 1 0.000000405 -0.000003552 0.000003910 40 1 0.000002228 0.000003612 0.000002909 41 1 0.000001374 0.000000814 -0.000001171 42 1 0.000000008 0.000007594 0.000001306 43 1 0.000003372 -0.000009325 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061101 RMS 0.000010808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053412 RMS 0.000007130 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 DE= -1.08D-07 DEPred=-1.60D-07 R= 6.76D-01 Trust test= 6.76D-01 RLast= 2.87D-03 DXMaxT set to 1.38D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00667 0.00876 0.01076 0.01089 Eigenvalues --- 0.01130 0.01455 0.01493 0.01591 0.01666 Eigenvalues --- 0.01733 0.01760 0.01913 0.01961 0.01982 Eigenvalues --- 0.02019 0.02020 0.02082 0.02086 0.02093 Eigenvalues --- 0.02128 0.02129 0.02142 0.02162 0.02166 Eigenvalues --- 0.02185 0.02237 0.02257 0.02280 0.02362 Eigenvalues --- 0.02395 0.02444 0.02452 0.03241 0.03501 Eigenvalues --- 0.04429 0.05473 0.05806 0.06796 0.07482 Eigenvalues --- 0.07839 0.08271 0.09404 0.11926 0.12950 Eigenvalues --- 0.15694 0.15832 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16064 0.16117 Eigenvalues --- 0.16213 0.17709 0.19989 0.21721 0.22031 Eigenvalues --- 0.22385 0.22925 0.23037 0.23565 0.23699 Eigenvalues --- 0.23868 0.24030 0.24436 0.24775 0.24974 Eigenvalues --- 0.25005 0.25019 0.25116 0.25771 0.25799 Eigenvalues --- 0.26201 0.27073 0.29916 0.32484 0.33131 Eigenvalues --- 0.34329 0.34503 0.34996 0.35054 0.35247 Eigenvalues --- 0.35365 0.35390 0.35414 0.35539 0.35624 Eigenvalues --- 0.35865 0.35892 0.36013 0.36791 0.37481 Eigenvalues --- 0.38698 0.39833 0.40600 0.41152 0.41893 Eigenvalues --- 0.42278 0.43176 0.43772 0.44718 0.44840 Eigenvalues --- 0.45426 0.45861 0.46081 0.46138 0.47433 Eigenvalues --- 0.48148 0.49222 0.50405 0.50579 0.51774 Eigenvalues --- 0.52394 0.53132 0.53262 0.54571 0.55025 Eigenvalues --- 0.58564 0.63628 1.25642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.16558689D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76915 0.43742 -0.05612 -0.11444 -0.02975 RFO-DIIS coefs: -0.00060 -0.00015 -0.00551 Iteration 1 RMS(Cart)= 0.00031257 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38067 -0.00000 0.00006 -0.00007 -0.00001 3.38066 R2 3.19879 0.00000 0.00003 -0.00008 -0.00005 3.19874 R3 2.56606 -0.00000 -0.00004 0.00005 0.00001 2.56606 R4 2.62006 -0.00001 -0.00004 0.00005 0.00001 2.62008 R5 1.83169 0.00002 -0.00004 0.00005 0.00002 1.83171 R6 2.68119 0.00000 0.00014 -0.00012 0.00002 2.68121 R7 2.57925 -0.00000 0.00002 -0.00002 0.00001 2.57925 R8 2.50327 -0.00000 -0.00006 0.00008 0.00002 2.50329 R9 2.57745 -0.00001 -0.00002 0.00003 0.00001 2.57747 R10 2.50227 -0.00000 -0.00002 0.00001 -0.00000 2.50227 R11 2.55450 0.00000 0.00003 -0.00005 -0.00002 2.55448 R12 2.73988 -0.00001 -0.00003 0.00003 -0.00000 2.73988 R13 2.54568 0.00000 -0.00002 0.00004 0.00002 2.54570 R14 2.53576 -0.00001 0.00004 -0.00007 -0.00003 2.53573 R15 2.19944 -0.00001 0.00001 -0.00001 -0.00001 2.19943 R16 2.04377 0.00000 -0.00002 0.00003 0.00001 2.04377 R17 2.04034 0.00000 -0.00002 0.00003 0.00001 2.04035 R18 2.94822 -0.00001 -0.00000 0.00000 -0.00000 2.94822 R19 2.05417 0.00001 -0.00000 0.00002 0.00001 2.05418 R20 2.06367 0.00001 -0.00002 0.00004 0.00001 2.06369 R21 2.96748 -0.00001 -0.00004 -0.00007 -0.00011 2.96736 R22 2.80873 -0.00000 -0.00000 0.00002 0.00002 2.80875 R23 2.64850 0.00002 -0.00003 0.00004 0.00001 2.64851 R24 2.64333 -0.00001 0.00003 -0.00001 0.00002 2.64335 R25 2.62664 0.00001 0.00001 0.00001 0.00001 2.62665 R26 2.04579 0.00000 -0.00001 0.00002 0.00001 2.04580 R27 2.64225 -0.00002 0.00007 -0.00011 -0.00005 2.64221 R28 2.62526 0.00000 -0.00006 0.00009 0.00004 2.62530 R29 2.05919 0.00000 -0.00002 0.00003 0.00002 2.05921 R30 2.59174 0.00002 -0.00008 0.00012 0.00003 2.59177 R31 2.61124 0.00000 -0.00002 0.00001 -0.00001 2.61123 R32 2.04863 0.00001 -0.00000 0.00001 0.00001 2.04864 R33 2.66355 0.00001 -0.00005 0.00009 0.00004 2.66359 R34 2.04250 0.00000 -0.00001 0.00002 0.00001 2.04251 R35 2.78829 -0.00001 0.00004 -0.00008 -0.00004 2.78825 R36 2.65560 -0.00000 0.00001 -0.00003 -0.00001 2.65558 R37 2.65712 -0.00000 0.00002 -0.00003 -0.00001 2.65711 R38 2.62463 -0.00000 -0.00001 0.00001 0.00001 2.62464 R39 2.04814 0.00001 -0.00002 0.00004 0.00001 2.04816 R40 2.65507 -0.00000 0.00001 -0.00002 -0.00001 2.65506 R41 2.04832 0.00000 -0.00001 0.00002 0.00001 2.04833 R42 2.65684 -0.00000 0.00001 -0.00002 -0.00001 2.65684 R43 2.70756 0.00001 -0.00003 0.00005 0.00002 2.70758 R44 2.62248 0.00000 -0.00002 0.00003 0.00001 2.62249 R45 2.04868 0.00000 -0.00001 0.00001 0.00000 2.04869 R46 2.04695 0.00000 -0.00001 0.00002 0.00001 2.04696 A1 1.55061 -0.00001 -0.00001 -0.00000 -0.00001 1.55060 A2 1.91000 -0.00000 0.00001 -0.00005 -0.00004 1.90997 A3 1.78928 -0.00000 -0.00009 0.00011 0.00003 1.78930 A4 1.78556 -0.00001 -0.00010 0.00012 0.00002 1.78558 A5 1.91153 0.00001 0.00004 -0.00004 0.00000 1.91153 A6 2.11347 -0.00001 -0.00006 0.00008 0.00003 2.11350 A7 2.25789 -0.00001 0.00002 -0.00005 -0.00003 2.25787 A8 1.96357 -0.00001 0.00002 -0.00003 -0.00001 1.96355 A9 2.01083 0.00001 0.00012 -0.00015 -0.00003 2.01079 A10 2.15056 -0.00001 -0.00006 0.00006 0.00000 2.15056 A11 2.12177 -0.00001 -0.00006 0.00009 0.00003 2.12180 A12 1.92758 -0.00000 0.00003 -0.00005 -0.00002 1.92756 A13 2.21437 -0.00000 0.00000 0.00001 0.00001 2.21438 A14 2.14124 0.00001 -0.00003 0.00004 0.00001 2.14124 A15 1.96583 -0.00001 0.00002 -0.00005 -0.00003 1.96580 A16 1.87677 0.00000 0.00001 -0.00000 0.00001 1.87678 A17 1.90428 -0.00000 0.00002 -0.00004 -0.00002 1.90426 A18 1.91823 -0.00000 0.00001 -0.00000 0.00001 1.91824 A19 1.88430 0.00001 -0.00002 0.00004 0.00002 1.88432 A20 1.91424 0.00000 -0.00005 0.00006 0.00001 1.91425 A21 1.83053 0.00000 0.00001 -0.00003 -0.00002 1.83051 A22 1.95439 0.00000 0.00015 -0.00017 -0.00002 1.95436 A23 1.95479 0.00001 -0.00017 0.00022 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0.00003 0.00001 2.06848 A61 2.09057 0.00000 -0.00001 0.00002 0.00001 2.09058 A62 2.09806 -0.00000 -0.00000 -0.00000 -0.00000 2.09806 A63 2.09456 -0.00000 0.00002 -0.00002 -0.00001 2.09455 A64 2.09449 -0.00000 0.00002 -0.00002 -0.00001 2.09448 A65 2.09388 0.00000 -0.00001 0.00002 0.00001 2.09389 A66 2.09482 0.00000 -0.00000 0.00000 -0.00000 2.09482 A67 2.09003 0.00000 -0.00001 0.00001 0.00000 2.09003 A68 2.09381 -0.00000 0.00002 -0.00003 -0.00001 2.09380 A69 2.09935 0.00000 -0.00001 0.00001 0.00001 2.09935 A70 2.10698 -0.00000 0.00001 -0.00001 -0.00000 2.10698 A71 2.08052 0.00000 0.00000 0.00000 0.00000 2.08053 A72 2.09568 0.00000 -0.00001 0.00001 0.00000 2.09568 A73 3.14204 0.00000 -0.00005 0.00004 -0.00000 3.14203 A74 3.14054 0.00005 0.00055 0.00098 0.00153 3.14207 D1 -0.00685 -0.00000 -0.00009 0.00007 -0.00002 -0.00687 D2 3.08585 -0.00000 -0.00001 0.00003 0.00002 3.08588 D3 0.00161 0.00000 0.00004 0.00001 0.00005 0.00166 D4 3.13731 0.00000 0.00004 -0.00006 -0.00002 3.13729 D5 -2.91288 0.00000 0.00024 0.00022 0.00046 -2.91241 D6 -0.81173 -0.00000 0.00033 0.00011 0.00044 -0.81129 D7 1.28513 0.00000 0.00035 0.00018 0.00053 1.28565 D8 0.00187 0.00001 -0.00001 0.00029 0.00028 0.00216 D9 3.13614 -0.00000 0.00002 -0.00008 -0.00005 3.13609 D10 -0.00392 -0.00000 0.00003 -0.00017 -0.00014 -0.00406 D11 3.13803 -0.00000 0.00005 -0.00016 -0.00011 3.13791 D12 -0.00331 0.00001 0.00003 0.00016 0.00019 -0.00311 D13 -3.12127 0.00001 0.00005 0.00019 0.00024 -3.12103 D14 0.00087 -0.00001 -0.00001 -0.00029 -0.00030 0.00058 D15 -3.13353 0.00000 -0.00005 0.00008 0.00003 -3.13350 D16 0.00479 -0.00000 -0.00004 0.00001 -0.00003 0.00475 D17 -3.13714 -0.00000 -0.00006 -0.00000 -0.00006 -3.13720 D18 3.12021 -0.00000 -0.00006 -0.00002 -0.00008 3.12013 D19 -0.02172 -0.00000 -0.00007 -0.00003 -0.00010 -0.02182 D20 1.78864 -0.00000 -0.00006 -0.00012 -0.00018 1.78846 D21 -0.32735 0.00000 -0.00009 -0.00008 -0.00018 -0.32753 D22 -2.40240 -0.00000 -0.00006 -0.00013 -0.00018 -2.40259 D23 -1.32415 -0.00000 -0.00004 -0.00009 -0.00013 -1.32428 D24 2.84305 0.00000 -0.00007 -0.00005 -0.00013 2.84292 D25 0.76800 -0.00000 -0.00004 -0.00010 -0.00013 0.76786 D26 0.01042 0.00000 0.00012 -0.00014 -0.00002 0.01041 D27 -3.08441 0.00000 0.00004 -0.00010 -0.00006 -3.08447 D28 -0.00937 0.00000 -0.00009 0.00015 0.00006 -0.00931 D29 3.14057 0.00000 -0.00009 0.00013 0.00004 3.14060 D30 1.13045 -0.00000 0.00017 0.00001 0.00018 1.13062 D31 -0.98279 -0.00001 -0.00001 0.00023 0.00021 -0.98258 D32 -3.04618 0.00001 -0.00003 0.00023 0.00020 -3.04599 D33 -3.06055 -0.00000 0.00020 -0.00003 0.00017 -3.06038 D34 1.10940 -0.00001 0.00002 0.00019 0.00021 1.10960 D35 -0.95400 0.00001 -0.00000 0.00019 0.00019 -0.95380 D36 -0.97321 0.00000 0.00014 0.00007 0.00020 -0.97300 D37 -3.08645 -0.00000 -0.00005 0.00028 0.00024 -3.08621 D38 1.13335 0.00001 -0.00006 0.00029 0.00022 1.13357 D39 -0.03697 0.00000 -0.00012 0.00011 -0.00001 -0.03698 D40 -3.12832 0.00000 -0.00004 0.00007 0.00003 -3.12830 D41 2.00157 0.00000 -0.00001 -0.00003 -0.00004 2.00152 D42 -1.08979 0.00000 0.00006 -0.00007 -0.00000 -1.08979 D43 -2.18454 -0.00001 -0.00002 -0.00008 -0.00009 -2.18464 D44 1.00729 -0.00001 0.00005 -0.00011 -0.00006 1.00723 D45 0.12872 -0.00000 -0.00010 0.00016 0.00006 0.12878 D46 -3.01543 -0.00000 -0.00003 0.00002 -0.00002 -3.01544 D47 -1.90149 -0.00000 -0.00000 0.00009 0.00009 -1.90140 D48 1.23755 -0.00000 0.00006 -0.00005 0.00001 1.23756 D49 2.27605 0.00001 -0.00000 0.00010 0.00009 2.27614 D50 -0.86811 0.00001 0.00006 -0.00004 0.00002 -0.86808 D51 -3.11234 0.00000 -0.00000 -0.00004 -0.00004 -3.11238 D52 -0.02150 -0.00000 0.00004 -0.00008 -0.00004 -0.02155 D53 -0.01887 -0.00000 -0.00008 -0.00000 -0.00008 -0.01895 D54 3.07197 -0.00000 -0.00004 -0.00004 -0.00008 3.07188 D55 0.04708 0.00000 0.00020 -0.00014 0.00006 0.04714 D56 -3.13297 -0.00000 0.00006 -0.00003 0.00003 -3.13294 D57 -3.04544 0.00000 0.00026 -0.00017 0.00010 -3.04535 D58 0.05770 -0.00000 0.00013 -0.00006 0.00006 0.05776 D59 -3.14088 -0.00000 0.00015 -0.00027 -0.00012 -3.14099 D60 -0.04487 0.00000 -0.00004 0.00009 0.00006 -0.04481 D61 0.04964 0.00000 0.00011 -0.00023 -0.00012 0.04953 D62 -3.13753 0.00000 -0.00008 0.00013 0.00006 -3.13748 D63 -3.11546 0.00000 -0.00009 0.00026 0.00017 -3.11529 D64 0.07221 0.00000 -0.00004 0.00014 0.00010 0.07231 D65 0.07237 -0.00000 0.00010 -0.00011 -0.00001 0.07236 D66 -3.02314 -0.00000 0.00015 -0.00023 -0.00008 -3.02322 D67 -0.03391 -0.00000 -0.00005 0.00004 -0.00001 -0.03392 D68 3.05938 0.00000 -0.00011 0.00017 0.00006 3.05944 D69 3.07148 -0.00000 -0.00020 0.00015 -0.00005 3.07143 D70 -0.03084 0.00000 -0.00006 0.00004 -0.00002 -0.03086 D71 0.06385 0.00000 -0.00016 0.00009 -0.00007 0.06378 D72 -3.13097 0.00000 -0.00007 0.00005 -0.00002 -3.13099 D73 -3.07522 0.00000 -0.00022 0.00023 0.00000 -3.07521 D74 0.01315 0.00000 -0.00013 0.00018 0.00005 0.01321 D75 0.00398 -0.00000 0.00002 -0.00009 -0.00007 0.00391 D76 3.13675 -0.00000 0.00002 -0.00007 -0.00005 3.13670 D77 -3.13117 -0.00000 0.00002 -0.00002 0.00000 -3.13116 D78 0.00160 0.00000 0.00003 -0.00000 0.00002 0.00163 D79 -3.08629 -0.00000 -0.00003 -0.00013 -0.00016 -3.08646 D80 0.05520 -0.00000 -0.00006 -0.00008 -0.00014 0.05506 D81 0.06462 -0.00000 -0.00004 -0.00015 -0.00019 0.06443 D82 -3.07707 -0.00000 -0.00006 -0.00010 -0.00016 -3.07723 D83 -3.13947 0.00000 -0.00001 0.00002 0.00001 -3.13946 D84 0.00678 -0.00000 -0.00001 0.00000 -0.00001 0.00677 D85 0.00222 -0.00000 0.00001 -0.00003 -0.00002 0.00221 D86 -3.13472 -0.00000 0.00001 -0.00004 -0.00003 -3.13475 D87 3.13961 -0.00000 0.00001 -0.00002 -0.00001 3.13960 D88 -0.00077 -0.00000 0.00001 -0.00002 -0.00001 -0.00078 D89 -0.00208 0.00000 -0.00001 0.00003 0.00002 -0.00207 D90 3.14072 0.00000 -0.00001 0.00002 0.00002 3.14074 D91 -0.00074 0.00000 0.00000 0.00002 0.00003 -0.00071 D92 -3.14082 -0.00000 -0.00000 -0.00000 -0.00001 -3.14083 D93 3.13630 0.00000 0.00000 0.00004 0.00004 3.13635 D94 -0.00378 0.00000 -0.00000 0.00002 0.00001 -0.00377 D95 -0.00091 -0.00000 -0.00002 -0.00002 -0.00004 -0.00094 D96 3.14112 -0.00000 -0.00002 -0.00006 -0.00008 3.14105 D97 3.13918 -0.00000 -0.00001 0.00001 -0.00000 3.13917 D98 -0.00198 -0.00000 -0.00001 -0.00003 -0.00004 -0.00202 D99 0.00105 0.00000 0.00002 0.00002 0.00004 0.00108 D100 -3.14106 0.00000 0.00001 -0.00001 0.00001 -3.14105 D101 -3.14099 0.00000 0.00002 0.00005 0.00008 -3.14091 D102 0.00009 0.00000 0.00002 0.00003 0.00005 0.00014 D103 0.00047 -0.00000 -0.00000 -0.00002 -0.00003 0.00044 D104 3.14083 -0.00000 -0.00001 -0.00002 -0.00003 3.14081 D105 -3.14061 0.00000 -0.00000 0.00000 0.00000 -3.14061 D106 -0.00025 0.00000 -0.00000 0.00001 0.00001 -0.00024 Item Value Threshold Converged? Maximum Force 0.000053 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001960 0.000006 NO RMS Displacement 0.000313 0.000004 NO Predicted change in Energy=-5.822579D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173480 5.334895 7.729027 2 9 0 -0.347931 7.451975 1.362275 3 9 0 2.901589 10.173101 4.809012 4 8 0 2.666570 5.923044 5.013718 5 1 0 1.718352 5.727374 4.967536 6 7 0 5.257573 6.047947 1.671151 7 7 0 4.961441 8.128571 2.530895 8 7 0 4.755858 7.179048 3.488216 9 7 0 1.851325 7.721810 8.754033 10 7 0 -0.046254 9.149326 16.001682 11 6 0 5.258144 7.397542 1.467448 12 6 0 4.934228 5.951018 2.952102 13 6 0 4.374400 7.546739 4.837828 14 6 0 2.854794 7.325795 5.113476 15 6 0 1.976419 8.111818 4.076005 16 6 0 1.169105 7.415744 3.166053 17 6 0 0.430381 8.139376 2.237267 18 6 0 0.425849 9.537394 2.215493 19 6 0 1.250904 10.226944 3.095161 20 6 0 2.010567 9.507008 3.981518 21 6 0 2.498545 7.841013 6.461364 22 6 0 2.166597 7.118559 7.591517 23 6 0 1.758916 5.493507 9.362495 24 6 0 1.629212 6.844081 9.744395 25 6 0 1.271753 7.317882 11.095236 26 6 0 1.097842 6.424743 12.166149 27 6 0 0.758851 6.890951 13.429783 28 6 0 0.588277 8.269230 13.642542 29 6 0 0.761828 9.171661 12.578511 30 6 0 1.100368 8.695294 11.319801 31 6 0 0.237917 8.754563 14.944304 32 1 0 5.489356 7.852736 0.514022 33 1 0 4.819446 5.042693 3.524411 34 1 0 1.135629 6.334250 3.130581 35 1 0 -0.261223 10.039444 1.534838 36 1 0 2.498055 8.917988 6.585408 37 1 0 1.620703 4.614944 9.976710 38 1 0 1.229169 5.358029 12.026227 39 1 0 0.627268 6.195344 14.250586 40 1 0 0.630544 10.235077 12.743504 41 1 0 1.234652 9.385831 10.496117 42 1 0 4.626931 8.595041 4.975375 43 1 0 4.937570 6.936669 5.547224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167641 0.000000 3 F 5.697795 5.462957 0.000000 4 O 2.821694 4.975729 4.261470 0.000000 5 H 2.826130 4.499076 4.603223 0.969297 0.000000 6 N 6.835052 5.786915 5.693306 4.231035 4.847165 7 N 6.526709 5.478403 3.689568 4.036731 4.713873 8 N 5.296607 5.535592 3.761272 2.875731 3.677253 9 N 2.617592 7.716710 4.761835 4.229674 4.281707 10 N 9.376243 14.740565 11.619543 11.768758 11.686572 11 C 7.278533 5.607326 4.941976 4.633189 5.250734 12 C 5.551608 5.716785 5.040408 3.064852 3.801822 13 C 4.253861 5.864201 3.011275 2.363051 3.222034 14 C 3.356929 4.934053 2.863920 1.418834 1.966659 15 C 4.592897 3.633501 2.375315 2.479183 2.558711 16 C 5.114629 2.357186 3.647441 2.807921 2.529349 17 C 6.408037 1.357903 4.105701 4.197779 3.864064 18 C 7.149424 2.382370 3.641394 5.090621 4.874480 19 C 6.801177 3.641376 2.380114 4.920216 4.895961 20 C 5.610427 4.079965 1.386486 3.786896 3.917047 21 C 2.827236 5.852733 2.886407 2.408841 2.703274 22 C 1.788971 6.725881 4.196757 2.885183 3.003597 23 C 1.692702 8.501642 6.628613 4.463205 4.401363 24 C 2.575962 8.633572 6.087637 4.929881 4.906461 25 C 4.009578 9.867719 7.094030 6.393430 6.346485 26 C 4.693913 10.948477 8.451695 7.339610 7.258883 27 C 6.076275 12.131136 9.470033 8.683685 8.595590 28 C 6.789172 12.342987 9.327775 9.180441 9.110094 29 C 6.342794 11.401440 8.120750 8.450305 8.408626 30 C 5.033638 10.138823 6.915106 7.064350 7.038588 31 C 8.215885 13.656920 10.575044 10.608129 10.530501 32 H 8.330118 5.912197 5.525176 5.651469 6.210591 33 H 4.976475 6.097644 5.625785 2.761870 3.488292 34 H 4.818874 2.564599 4.546704 2.461519 2.020463 35 H 8.150371 2.594666 4.554279 6.133460 5.856287 36 H 3.775151 6.126169 2.212178 3.386487 3.661347 37 H 2.424040 9.280773 7.696679 5.237962 5.132139 38 H 4.399794 10.981426 8.835729 7.180574 7.085254 39 H 6.757357 12.986096 10.494685 9.463225 9.358657 40 H 7.178957 11.757357 8.253342 9.082325 9.053640 41 H 4.994825 9.469500 5.978431 6.640631 6.647066 42 H 4.922456 6.253826 2.344089 3.314221 4.084533 43 H 3.868609 6.761351 3.894184 2.543523 3.487377 6 7 8 9 10 6 N 0.000000 7 N 2.270650 0.000000 8 N 2.198371 1.363936 0.000000 9 N 8.035643 6.968911 6.038189 0.000000 10 N 15.592090 14.407674 13.547291 7.626732 0.000000 11 C 1.364882 1.324144 2.093690 8.050211 15.570786 12 C 1.324682 2.218083 1.351774 6.804587 14.329198 13 C 3.613062 2.450527 1.449882 4.661890 12.113716 14 C 4.388149 3.428139 2.505404 3.797029 11.414656 15 C 4.561673 3.361250 2.990123 4.695923 12.140404 16 C 4.563023 3.910673 3.608963 5.637784 13.009065 17 C 5.291158 4.540578 4.604004 6.682939 13.809645 18 C 5.984823 4.759817 5.092209 6.934034 13.799728 19 C 5.961981 4.299959 4.661423 6.217639 13.016228 20 C 5.276927 3.565397 3.633093 5.097959 12.200114 21 C 5.811494 4.647272 3.791209 2.385253 9.960189 22 C 6.763955 5.868661 4.852320 1.347127 8.930375 23 C 8.467867 7.991901 6.806604 2.311731 7.791179 24 C 8.886850 8.049115 7.001992 1.341850 6.875681 25 C 10.310814 9.360500 8.368095 2.445464 5.400421 26 C 11.295588 10.519912 9.447569 3.727285 4.841862 27 C 12.618026 11.746456 10.718853 4.873035 3.516123 28 C 13.040346 11.942070 11.030301 5.078629 2.596679 29 C 12.204091 10.939807 10.127005 4.232695 3.517328 30 C 10.834540 9.616336 8.774698 2.845131 4.841580 31 C 14.446429 13.296476 12.415151 6.479902 1.163890 32 H 2.156371 2.102988 3.136513 9.008340 16.498235 33 H 2.153384 3.244977 2.137607 6.583035 14.007918 34 H 4.382046 4.268027 3.734654 5.836159 13.228256 35 H 6.812324 5.649761 6.096610 7.870900 14.495796 36 H 6.324714 4.809421 4.208822 2.559694 9.756703 37 H 9.179468 8.885171 7.648815 3.346751 7.722672 38 H 11.132458 10.571996 9.415480 4.084336 5.639582 39 H 13.405358 12.644112 11.568990 5.834425 3.499426 40 H 12.709779 11.291210 10.583850 4.870595 3.500376 41 H 10.256968 8.883379 8.147358 2.486787 5.657553 42 H 4.219396 2.510971 2.057499 4.769148 11.988550 43 H 3.989507 3.243369 2.081172 4.519401 11.791101 11 12 13 14 15 11 C 0.000000 12 C 2.097987 0.000000 13 C 3.487510 2.532922 0.000000 14 C 4.367467 3.299333 1.560128 0.000000 15 C 4.252586 3.831560 2.578759 1.570262 0.000000 16 C 4.427848 4.045658 3.617445 2.577226 1.401531 17 C 4.944719 5.058116 4.761241 3.848672 2.402489 18 C 5.337567 5.807768 5.141050 4.380554 2.810345 19 C 5.168456 5.645430 4.469520 3.881073 2.441759 20 C 4.617051 4.717262 3.188044 2.598411 1.398803 21 C 5.722871 4.671141 2.498259 1.486326 2.456804 22 C 6.865838 5.526944 3.555354 2.580164 3.658081 23 C 8.843173 7.168337 5.615080 4.755248 5.903374 24 C 9.054465 7.606309 5.666056 4.814510 5.818793 25 C 10.420747 9.032866 6.988130 6.187692 7.099049 26 C 11.520272 9.992043 8.105492 7.323862 8.310748 27 C 12.790534 11.318085 9.344729 8.587376 9.511369 28 C 13.069063 11.770595 9.611436 8.875366 9.668006 29 C 12.116934 10.974936 8.695357 7.969597 8.653965 30 C 10.772192 9.604578 7.352172 6.593330 7.319869 31 C 14.445410 13.180596 10.986819 10.273003 11.025218 32 H 1.081519 3.141486 4.475719 5.326685 5.009549 33 H 3.157351 1.079707 2.862407 3.405516 4.219785 34 H 4.570748 3.822051 3.856742 2.805452 2.181858 35 H 6.119445 6.761404 6.213882 5.466271 3.896193 36 H 6.010272 5.285713 2.907754 2.197481 2.686841 37 H 9.663404 7.880968 6.525824 5.702870 6.868259 38 H 11.483905 9.819310 8.145920 7.368913 8.446761 39 H 13.649136 12.094021 10.220924 9.472410 10.441033 40 H 12.514621 11.521563 9.151139 8.463364 9.024696 41 H 10.082592 9.077278 6.727296 5.986771 6.587197 42 H 3.760052 3.343490 1.087028 2.184154 2.840349 43 H 4.118221 2.776000 1.092058 2.162756 3.509113 16 17 18 19 20 16 C 0.000000 17 C 1.389964 0.000000 18 C 2.440777 1.398195 0.000000 19 C 2.813283 2.401496 1.389248 0.000000 20 C 2.397171 2.722099 2.372994 1.371505 0.000000 21 C 3.578734 4.712676 5.020079 4.310522 3.027094 22 C 4.546211 5.720534 6.146755 5.542362 4.331412 23 C 6.514503 7.715860 8.319238 7.870386 6.717621 24 C 6.619145 7.711806 8.086185 7.469886 6.359824 25 C 7.930451 8.935680 9.191933 8.512596 7.479512 26 C 9.054771 10.097929 10.447761 9.836818 8.793270 27 C 10.285323 11.266715 11.527135 10.870851 9.883332 28 C 10.527231 11.407107 11.498350 10.747975 9.843291 29 C 9.583501 10.397923 10.374912 9.554411 8.693681 30 C 8.253822 9.124163 9.168017 8.367397 7.438934 31 C 11.890616 12.723376 12.754246 11.983166 11.130640 32 H 5.088105 5.352100 5.601088 5.501238 5.182868 33 H 4.368613 5.523593 6.420226 6.308344 5.294229 34 H 1.082593 2.133979 3.406069 3.894562 3.399413 35 H 3.404484 2.140557 1.089686 2.180893 3.380942 36 H 3.964194 4.877278 4.875844 3.930722 2.713822 37 H 7.377904 8.587052 9.267938 8.887464 7.747684 38 H 9.096179 10.207727 10.694060 10.172058 9.085260 39 H 11.164668 12.171189 12.492130 11.877973 10.878161 40 H 9.998312 10.715085 10.553089 9.668270 8.899829 41 H 7.590479 8.391014 8.321410 7.448617 6.561762 42 H 4.076880 5.031491 5.114105 4.194743 2.943602 43 H 4.483394 5.719884 6.182219 5.516342 4.198265 21 22 23 24 25 21 C 0.000000 22 C 1.381801 0.000000 23 C 3.804523 2.437901 0.000000 24 C 3.539478 2.235845 1.409511 0.000000 25 C 4.821977 3.621674 2.562823 1.475478 0.000000 26 C 6.042546 4.748776 3.027325 2.514575 1.405274 27 C 7.244862 6.009900 4.415407 3.787058 2.428054 28 C 7.443239 6.358461 5.233912 4.279035 2.803742 29 C 6.496638 5.573034 4.986558 3.768580 2.428297 30 C 5.127290 4.186052 3.810009 2.487683 1.406082 31 C 8.826397 7.775589 6.641124 5.711803 4.236531 32 H 6.657024 7.853069 9.888257 10.055739 11.403348 33 H 4.673635 5.280926 6.607064 7.218780 8.664871 34 H 3.901536 4.645211 6.319183 6.651773 8.026319 35 H 6.059710 7.149073 9.274628 9.010046 10.057740 36 H 1.084095 2.088076 4.470526 3.877522 4.939910 37 H 4.851369 3.500747 1.080849 2.241226 2.945970 38 H 6.224486 4.862601 2.719275 2.752298 2.170157 39 H 8.178134 6.896742 5.066225 4.661599 3.410525 40 H 6.977554 6.214106 5.931858 4.635822 3.411446 41 H 4.501458 3.800756 4.087804 2.679787 2.153308 42 H 2.703100 3.882968 6.090307 5.898791 7.095143 43 H 2.757234 3.448263 5.171349 5.345096 6.660629 26 27 28 29 30 26 C 0.000000 27 C 1.388898 0.000000 28 C 2.416925 1.404997 0.000000 29 C 2.797946 2.434401 1.405938 0.000000 30 C 2.423161 2.797197 2.416380 1.387763 0.000000 31 C 3.726349 2.457274 1.432790 2.458746 3.726172 32 H 12.533819 13.788387 14.019703 13.024631 11.693502 33 H 9.509996 10.863742 11.431968 10.746598 9.377693 34 H 9.036100 10.321116 10.702572 9.871880 8.522857 35 H 11.310964 12.346793 12.265880 11.124856 9.970265 36 H 6.270688 7.347052 7.339705 6.244687 4.941416 37 H 2.888321 4.224537 5.278071 5.317020 4.327111 38 H 1.083838 2.130967 3.390916 3.881651 3.413644 39 H 2.149172 1.083928 2.161537 3.416490 3.881117 40 H 3.882055 3.416229 2.162084 1.084118 2.149092 41 H 3.402318 3.880362 3.400674 2.146112 1.083203 42 H 8.298909 9.452142 9.567479 8.548637 7.259369 43 H 7.669143 8.921801 9.285809 8.477678 7.151191 31 32 33 34 35 31 C 0.000000 32 H 15.382587 0.000000 33 H 12.852328 4.172238 0.000000 34 H 12.092471 5.301615 3.923484 0.000000 35 H 13.480128 6.236419 7.398590 4.269199 0.000000 36 H 8.660605 6.851597 5.456782 4.524128 5.863407 37 H 6.612528 10.723444 7.214366 7.075365 10.209410 38 H 4.586305 12.526118 9.234197 8.949541 11.584739 39 H 2.680007 14.665608 11.573840 11.132485 13.313781 40 H 2.681343 13.373251 11.379781 10.386523 11.245787 41 H 4.601994 10.958792 8.962046 7.973273 9.108753 42 H 10.893505 4.604180 3.842074 4.550124 6.149606 43 H 10.662861 5.145559 2.773602 4.545088 7.263189 36 37 38 39 40 36 H 0.000000 37 H 5.548591 0.000000 38 H 6.624643 2.214948 0.000000 39 H 8.346711 4.663753 2.451765 0.000000 40 H 6.568445 6.342039 4.965726 4.311699 0.000000 41 H 4.136267 4.814580 4.308650 4.964288 2.477280 42 H 2.688608 7.063422 8.469802 10.381974 8.888456 43 H 3.309787 6.001030 7.630323 9.740471 9.012016 41 42 43 41 H 0.000000 42 H 6.527748 0.000000 43 H 6.648424 1.781490 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100369 0.0578049 0.0546107 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7310620530 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.000075 -0.000094 0.000114 Rot= 1.000000 0.000002 -0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3254 1011. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2900 1747. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271576 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000002738 0.000004910 -0.000018531 2 9 -0.000003284 0.000005384 0.000003692 3 9 -0.000005843 -0.000010347 -0.000004601 4 8 0.000008456 0.000003135 0.000010176 5 1 -0.000009041 -0.000003421 0.000006412 6 7 -0.000016756 -0.000011877 -0.000008281 7 7 -0.000021367 0.000020616 0.000007132 8 7 0.000008462 0.000007916 -0.000016646 9 7 -0.000006066 0.000002585 0.000003177 10 7 -0.000021097 -0.000005063 -0.000012458 11 6 0.000015236 -0.000022004 0.000034633 12 6 0.000007434 0.000001741 -0.000008958 13 6 0.000004360 0.000012833 -0.000003651 14 6 0.000000559 -0.000024387 0.000000970 15 6 -0.000007676 0.000028817 -0.000004240 16 6 -0.000007818 -0.000011311 -0.000000365 17 6 0.000009903 0.000005892 0.000004108 18 6 -0.000002993 -0.000000717 -0.000005584 19 6 -0.000006496 -0.000001811 -0.000009378 20 6 0.000016634 -0.000001526 0.000022708 21 6 0.000008265 0.000004652 -0.000008389 22 6 0.000003196 -0.000008912 -0.000001416 23 6 -0.000000848 -0.000006184 0.000010095 24 6 -0.000000231 0.000003539 -0.000005099 25 6 0.000001664 -0.000001985 -0.000003105 26 6 -0.000001164 0.000002540 0.000010962 27 6 -0.000000239 -0.000003762 -0.000010619 28 6 -0.000019146 -0.000000274 -0.000008015 29 6 0.000000103 -0.000007112 -0.000002847 30 6 0.000002268 0.000007902 0.000005434 31 6 0.000047513 0.000006300 0.000021637 32 1 -0.000002121 -0.000001193 0.000002305 33 1 -0.000000358 -0.000004014 -0.000006154 34 1 -0.000001136 0.000004118 -0.000010539 35 1 0.000002376 0.000006739 0.000002423 36 1 0.000000769 0.000002371 0.000000899 37 1 -0.000000175 0.000000163 0.000000353 38 1 -0.000000657 -0.000002302 -0.000000782 39 1 -0.000000976 -0.000002648 0.000001582 40 1 0.000001166 0.000002095 0.000001044 41 1 0.000001772 -0.000000710 0.000001533 42 1 -0.000000152 0.000002288 0.000000320 43 1 -0.000001758 -0.000004977 -0.000001937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047513 RMS 0.000009987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045482 RMS 0.000006707 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 DE= -1.08D-08 DEPred=-5.82D-08 R= 1.86D-01 Trust test= 1.86D-01 RLast= 2.06D-03 DXMaxT set to 1.38D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00604 0.00869 0.01076 0.01093 Eigenvalues --- 0.01204 0.01450 0.01501 0.01589 0.01660 Eigenvalues --- 0.01733 0.01760 0.01912 0.01957 0.02018 Eigenvalues --- 0.02020 0.02028 0.02084 0.02093 0.02127 Eigenvalues --- 0.02129 0.02135 0.02139 0.02162 0.02166 Eigenvalues --- 0.02187 0.02234 0.02248 0.02281 0.02370 Eigenvalues --- 0.02404 0.02444 0.02457 0.03343 0.04413 Eigenvalues --- 0.05467 0.05803 0.06217 0.06844 0.07442 Eigenvalues --- 0.07808 0.08270 0.09410 0.11845 0.12950 Eigenvalues --- 0.15549 0.15830 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16007 0.16064 0.16078 Eigenvalues --- 0.16287 0.17716 0.19677 0.21724 0.22035 Eigenvalues --- 0.22402 0.22982 0.23152 0.23562 0.23684 Eigenvalues --- 0.23879 0.24035 0.24395 0.24733 0.24976 Eigenvalues --- 0.25004 0.25014 0.25090 0.25662 0.25770 Eigenvalues --- 0.26252 0.27096 0.31044 0.32728 0.33905 Eigenvalues --- 0.34356 0.34543 0.34953 0.35011 0.35198 Eigenvalues --- 0.35360 0.35391 0.35421 0.35538 0.35611 Eigenvalues --- 0.35864 0.35928 0.36090 0.36603 0.38374 Eigenvalues --- 0.38727 0.39912 0.40549 0.41182 0.41893 Eigenvalues --- 0.42201 0.43312 0.43954 0.44744 0.44842 Eigenvalues --- 0.45382 0.45867 0.46112 0.46130 0.47593 Eigenvalues --- 0.48148 0.49608 0.50456 0.50708 0.51780 Eigenvalues --- 0.52406 0.53119 0.53167 0.54529 0.55023 Eigenvalues --- 0.58855 0.64410 1.25655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.38838939D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.58190 0.39542 0.01500 -0.00388 0.01749 RFO-DIIS coefs: -0.00144 -0.00125 -0.00135 -0.00189 Iteration 1 RMS(Cart)= 0.00012974 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38066 -0.00001 0.00002 -0.00003 -0.00001 3.38065 R2 3.19874 0.00001 0.00004 -0.00001 0.00003 3.19877 R3 2.56606 -0.00000 -0.00001 0.00001 -0.00000 2.56606 R4 2.62008 -0.00001 -0.00000 -0.00001 -0.00001 2.62006 R5 1.83171 0.00001 0.00000 0.00001 0.00002 1.83172 R6 2.68121 -0.00000 -0.00000 -0.00001 -0.00002 2.68119 R7 2.57925 -0.00000 -0.00001 -0.00000 -0.00001 2.57924 R8 2.50329 -0.00002 -0.00001 -0.00000 -0.00002 2.50327 R9 2.57747 -0.00002 -0.00000 -0.00002 -0.00002 2.57745 R10 2.50227 0.00000 0.00000 0.00000 0.00000 2.50227 R11 2.55448 0.00001 0.00001 0.00000 0.00001 2.55450 R12 2.73988 -0.00001 -0.00001 -0.00000 -0.00001 2.73987 R13 2.54570 0.00000 -0.00001 0.00001 -0.00000 2.54570 R14 2.53573 -0.00000 0.00001 -0.00001 -0.00001 2.53572 R15 2.19943 -0.00001 0.00000 -0.00001 -0.00000 2.19943 R16 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R17 2.04035 -0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94822 0.00000 -0.00000 -0.00000 -0.00001 2.94821 R19 2.05418 0.00000 -0.00000 0.00001 0.00001 2.05419 R20 2.06369 0.00000 -0.00000 0.00001 0.00000 2.06369 R21 2.96736 0.00001 0.00003 0.00003 0.00006 2.96742 R22 2.80875 -0.00001 0.00001 -0.00002 -0.00002 2.80873 R23 2.64851 0.00001 -0.00000 0.00002 0.00002 2.64853 R24 2.64335 -0.00001 -0.00002 -0.00000 -0.00002 2.64333 R25 2.62665 0.00000 -0.00000 0.00000 -0.00000 2.62665 R26 2.04580 -0.00000 -0.00000 0.00000 -0.00000 2.04580 R27 2.64221 -0.00000 0.00002 -0.00002 -0.00000 2.64220 R28 2.62530 -0.00000 -0.00003 0.00001 -0.00001 2.62529 R29 2.05921 -0.00000 -0.00001 0.00001 -0.00000 2.05921 R30 2.59177 0.00001 -0.00002 0.00003 0.00001 2.59178 R31 2.61123 -0.00001 0.00000 -0.00000 -0.00000 2.61123 R32 2.04864 0.00000 -0.00000 0.00001 0.00000 2.04864 R33 2.66359 0.00001 -0.00002 0.00003 0.00000 2.66359 R34 2.04251 -0.00000 -0.00000 0.00000 0.00000 2.04251 R35 2.78825 0.00000 0.00002 -0.00001 0.00000 2.78825 R36 2.65558 0.00000 0.00000 -0.00000 0.00000 2.65559 R37 2.65711 0.00001 0.00001 0.00000 0.00001 2.65712 R38 2.62464 -0.00001 -0.00001 -0.00001 -0.00001 2.62462 R39 2.04816 0.00000 -0.00000 0.00001 0.00001 2.04816 R40 2.65506 0.00000 0.00001 -0.00000 0.00000 2.65506 R41 2.04833 0.00000 0.00000 0.00001 0.00001 2.04833 R42 2.65684 -0.00000 0.00000 -0.00000 -0.00000 2.65683 R43 2.70758 0.00000 -0.00001 0.00001 0.00001 2.70759 R44 2.62249 -0.00000 -0.00001 0.00000 -0.00001 2.62249 R45 2.04869 0.00000 0.00000 0.00001 0.00001 2.04869 R46 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 A1 1.55060 -0.00000 -0.00000 -0.00001 -0.00001 1.55059 A2 1.90997 0.00000 0.00000 0.00001 0.00002 1.90998 A3 1.78930 -0.00002 0.00000 -0.00003 -0.00003 1.78927 A4 1.78558 -0.00002 0.00000 -0.00005 -0.00005 1.78553 A5 1.91153 0.00001 -0.00001 0.00004 0.00003 1.91156 A6 2.11350 -0.00001 -0.00001 -0.00001 -0.00002 2.11347 A7 2.25787 -0.00000 0.00002 -0.00003 -0.00000 2.25786 A8 1.96355 -0.00000 0.00001 -0.00002 -0.00001 1.96354 A9 2.01079 0.00003 0.00000 0.00005 0.00005 2.01085 A10 2.15056 -0.00001 0.00001 -0.00003 -0.00002 2.15054 A11 2.12180 -0.00001 -0.00001 -0.00003 -0.00003 2.12177 A12 1.92756 0.00000 0.00000 -0.00000 0.00000 1.92756 A13 2.21438 -0.00001 -0.00001 -0.00002 -0.00003 2.21435 A14 2.14124 0.00001 0.00000 0.00002 0.00003 2.14127 A15 1.96580 -0.00000 0.00001 -0.00002 -0.00001 1.96579 A16 1.87678 0.00000 0.00000 0.00002 0.00002 1.87679 A17 1.90426 -0.00000 0.00001 -0.00003 -0.00002 1.90425 A18 1.91824 -0.00000 -0.00002 0.00001 -0.00001 1.91823 A19 1.88432 0.00000 -0.00001 0.00001 -0.00000 1.88432 A20 1.91425 0.00000 0.00001 0.00002 0.00002 1.91427 A21 1.83051 0.00000 0.00001 0.00003 0.00004 1.83055 A22 1.95436 0.00001 0.00001 0.00006 0.00007 1.95443 A23 1.95484 -0.00001 -0.00001 0.00001 0.00000 1.95484 A24 1.93609 -0.00001 -0.00000 -0.00003 -0.00004 1.93606 A25 1.92260 0.00000 0.00004 -0.00006 -0.00002 1.92258 A26 1.86666 -0.00001 -0.00003 -0.00001 -0.00004 1.86662 A27 2.09737 0.00002 -0.00000 0.00002 0.00002 2.09739 A28 2.12969 -0.00002 -0.00002 -0.00002 -0.00004 2.12965 A29 2.05508 0.00000 0.00002 -0.00000 0.00002 2.05510 A30 2.07306 -0.00001 -0.00001 -0.00002 -0.00002 2.07304 A31 2.13558 0.00001 -0.00002 0.00005 0.00003 2.13561 A32 2.07345 -0.00000 0.00002 -0.00003 -0.00001 2.07344 A33 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A34 2.08779 -0.00001 -0.00001 -0.00002 -0.00002 2.08776 A35 2.13255 0.00001 -0.00000 0.00002 0.00002 2.13258 A36 2.07659 -0.00000 -0.00003 0.00001 -0.00002 2.07657 A37 2.06286 0.00001 0.00002 0.00001 0.00003 2.06289 A38 2.14277 -0.00000 0.00001 -0.00002 -0.00001 2.14276 A39 2.06874 0.00000 0.00005 -0.00003 0.00002 2.06875 A40 2.04266 -0.00001 0.00002 -0.00001 0.00000 2.04267 A41 2.08229 0.00001 0.00002 -0.00001 0.00001 2.08230 A42 2.15760 -0.00000 -0.00004 0.00002 -0.00002 2.15758 A43 2.23706 -0.00002 -0.00002 -0.00001 -0.00003 2.23702 A44 2.03559 0.00001 0.00000 0.00002 0.00002 2.03561 A45 2.01054 0.00001 0.00002 -0.00001 0.00001 2.01055 A46 1.96172 0.00001 -0.00001 0.00003 0.00002 1.96174 A47 2.19349 -0.00001 -0.00001 -0.00001 -0.00002 2.19347 A48 2.12691 0.00000 0.00002 -0.00002 0.00000 2.12692 A49 1.95388 -0.00000 -0.00001 0.00000 -0.00001 1.95388 A50 2.09848 0.00000 0.00001 -0.00000 0.00001 2.09849 A51 2.23080 0.00000 -0.00000 0.00000 -0.00000 2.23080 A52 1.99496 0.00000 0.00001 0.00000 0.00001 1.99498 A53 2.10107 -0.00000 -0.00000 -0.00001 -0.00001 2.10106 A54 2.18712 -0.00000 -0.00001 0.00000 -0.00000 2.18712 A55 2.12185 -0.00000 0.00001 -0.00001 -0.00001 2.12185 A56 2.08325 0.00000 -0.00000 0.00001 0.00001 2.08326 A57 2.07808 -0.00000 -0.00001 0.00000 -0.00000 2.07808 A58 2.10622 0.00000 0.00001 -0.00000 0.00000 2.10622 A59 2.10848 -0.00000 -0.00000 -0.00000 -0.00000 2.10847 A60 2.06848 -0.00000 -0.00000 0.00000 0.00000 2.06848 A61 2.09058 0.00000 -0.00000 0.00000 0.00000 2.09058 A62 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A63 2.09455 -0.00000 -0.00000 0.00000 -0.00000 2.09455 A64 2.09448 0.00000 -0.00000 0.00000 -0.00000 2.09448 A65 2.09389 0.00000 -0.00000 0.00000 0.00000 2.09389 A66 2.09482 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A67 2.09003 0.00000 0.00000 0.00000 0.00000 2.09004 A68 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A69 2.09935 -0.00000 -0.00000 0.00000 -0.00000 2.09935 A70 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A71 2.08053 0.00000 -0.00001 0.00001 0.00000 2.08053 A72 2.09568 0.00000 0.00001 -0.00000 0.00000 2.09569 A73 3.14203 0.00000 0.00001 -0.00000 0.00001 3.14204 A74 3.14207 -0.00005 -0.00059 -0.00015 -0.00074 3.14133 D1 -0.00687 -0.00000 -0.00005 -0.00005 -0.00009 -0.00697 D2 3.08588 -0.00000 -0.00005 -0.00001 -0.00005 3.08582 D3 0.00166 0.00000 0.00004 0.00005 0.00008 0.00174 D4 3.13729 0.00000 0.00002 0.00003 0.00005 3.13734 D5 -2.91241 -0.00001 -0.00017 -0.00009 -0.00026 -2.91267 D6 -0.81129 -0.00000 -0.00017 -0.00008 -0.00025 -0.81153 D7 1.28565 -0.00000 -0.00022 -0.00004 -0.00026 1.28540 D8 0.00216 -0.00001 -0.00015 0.00003 -0.00012 0.00203 D9 3.13609 0.00000 0.00002 -0.00002 0.00000 3.13609 D10 -0.00406 0.00001 0.00007 0.00001 0.00008 -0.00397 D11 3.13791 0.00000 0.00005 -0.00003 0.00002 3.13793 D12 -0.00311 -0.00001 -0.00011 0.00006 -0.00005 -0.00316 D13 -3.12103 -0.00000 -0.00012 0.00007 -0.00005 -3.12108 D14 0.00058 0.00001 0.00016 -0.00005 0.00011 0.00068 D15 -3.13350 -0.00000 -0.00001 -0.00001 -0.00002 -3.13351 D16 0.00475 -0.00000 0.00002 -0.00005 -0.00002 0.00473 D17 -3.13720 0.00000 0.00004 -0.00001 0.00004 -3.13716 D18 3.12013 -0.00000 0.00003 -0.00006 -0.00003 3.12010 D19 -0.02182 0.00000 0.00005 -0.00002 0.00003 -0.02179 D20 1.78846 -0.00000 0.00007 -0.00006 0.00000 1.78846 D21 -0.32753 -0.00000 0.00008 -0.00007 0.00001 -0.32752 D22 -2.40259 -0.00000 0.00006 -0.00008 -0.00002 -2.40260 D23 -1.32428 0.00000 0.00005 -0.00005 0.00001 -1.32427 D24 2.84292 0.00000 0.00007 -0.00006 0.00001 2.84294 D25 0.76786 -0.00000 0.00005 -0.00007 -0.00002 0.76785 D26 0.01041 0.00000 0.00004 0.00003 0.00008 0.01048 D27 -3.08447 0.00000 0.00005 -0.00000 0.00004 -3.08443 D28 -0.00931 -0.00000 -0.00001 0.00000 -0.00001 -0.00932 D29 3.14060 -0.00000 -0.00002 -0.00000 -0.00003 3.14058 D30 1.13062 0.00001 -0.00007 0.00004 -0.00003 1.13059 D31 -0.98258 -0.00001 -0.00008 -0.00003 -0.00011 -0.98269 D32 -3.04599 -0.00000 -0.00006 0.00004 -0.00002 -3.04601 D33 -3.06038 0.00001 -0.00008 0.00005 -0.00003 -3.06040 D34 1.10960 -0.00001 -0.00009 -0.00002 -0.00011 1.10950 D35 -0.95380 0.00000 -0.00007 0.00005 -0.00002 -0.95382 D36 -0.97300 0.00001 -0.00008 0.00008 -0.00000 -0.97301 D37 -3.08621 -0.00001 -0.00009 0.00001 -0.00008 -3.08629 D38 1.13357 0.00000 -0.00008 0.00008 0.00001 1.13358 D39 -0.03698 -0.00001 -0.00004 -0.00008 -0.00013 -0.03711 D40 -3.12830 -0.00001 -0.00004 -0.00001 -0.00005 -3.12835 D41 2.00152 0.00000 -0.00003 -0.00003 -0.00006 2.00146 D42 -1.08979 0.00000 -0.00003 0.00004 0.00001 -1.08978 D43 -2.18464 -0.00000 -0.00001 -0.00013 -0.00014 -2.18478 D44 1.00723 -0.00000 -0.00001 -0.00005 -0.00006 1.00717 D45 0.12878 -0.00001 -0.00001 -0.00010 -0.00011 0.12867 D46 -3.01544 -0.00000 0.00002 -0.00008 -0.00005 -3.01550 D47 -1.90140 -0.00001 -0.00004 -0.00010 -0.00014 -1.90154 D48 1.23756 -0.00000 -0.00000 -0.00008 -0.00008 1.23748 D49 2.27614 0.00000 -0.00004 -0.00002 -0.00006 2.27608 D50 -0.86808 0.00001 -0.00000 0.00000 -0.00000 -0.86808 D51 -3.11238 0.00000 0.00004 0.00001 0.00005 -3.11233 D52 -0.02155 -0.00000 -0.00001 -0.00002 -0.00003 -0.02158 D53 -0.01895 -0.00000 0.00003 -0.00006 -0.00003 -0.01898 D54 3.07188 -0.00000 -0.00001 -0.00009 -0.00011 3.07178 D55 0.04714 -0.00000 -0.00007 0.00007 -0.00001 0.04713 D56 -3.13294 -0.00000 -0.00004 -0.00005 -0.00009 -3.13303 D57 -3.04535 -0.00000 -0.00007 0.00014 0.00007 -3.04528 D58 0.05776 -0.00000 -0.00004 0.00002 -0.00002 0.05775 D59 -3.14099 0.00000 0.00005 0.00000 0.00005 -3.14094 D60 -0.04481 0.00000 -0.00001 0.00006 0.00004 -0.04477 D61 0.04953 0.00000 0.00009 0.00003 0.00012 0.04965 D62 -3.13748 0.00000 0.00003 0.00008 0.00012 -3.13736 D63 -3.11529 -0.00000 -0.00007 0.00005 -0.00002 -3.11531 D64 0.07231 -0.00000 -0.00004 0.00001 -0.00003 0.07229 D65 0.07236 -0.00000 -0.00001 -0.00000 -0.00001 0.07235 D66 -3.02322 0.00000 0.00002 -0.00004 -0.00002 -3.02324 D67 -0.03392 -0.00000 0.00001 -0.00004 -0.00003 -0.03395 D68 3.05944 -0.00000 -0.00002 0.00000 -0.00002 3.05942 D69 3.07143 0.00000 0.00005 -0.00009 -0.00004 3.07139 D70 -0.03086 0.00000 0.00002 0.00003 0.00005 -0.03081 D71 0.06378 -0.00000 0.00002 0.00002 0.00004 0.06382 D72 -3.13099 0.00000 0.00002 0.00006 0.00008 -3.13091 D73 -3.07521 -0.00000 -0.00002 -0.00001 -0.00002 -3.07523 D74 0.01321 -0.00000 -0.00002 0.00004 0.00002 0.01323 D75 0.00391 -0.00000 -0.00002 -0.00004 -0.00006 0.00385 D76 3.13670 -0.00000 -0.00001 -0.00003 -0.00005 3.13666 D77 -3.13116 -0.00000 -0.00000 -0.00002 -0.00002 -3.13118 D78 0.00163 -0.00000 0.00001 -0.00001 -0.00001 0.00162 D79 -3.08646 -0.00000 0.00008 -0.00010 -0.00002 -3.08648 D80 0.05506 -0.00000 0.00007 -0.00008 -0.00001 0.05505 D81 0.06443 -0.00000 0.00007 -0.00011 -0.00004 0.06439 D82 -3.07723 -0.00000 0.00006 -0.00009 -0.00003 -3.07726 D83 -3.13946 0.00000 -0.00000 0.00001 0.00001 -3.13945 D84 0.00677 0.00000 0.00001 -0.00000 0.00000 0.00677 D85 0.00221 0.00000 0.00001 -0.00001 -0.00000 0.00220 D86 -3.13475 -0.00000 0.00002 -0.00002 -0.00000 -3.13476 D87 3.13960 -0.00000 0.00000 -0.00001 -0.00001 3.13959 D88 -0.00078 -0.00000 0.00000 -0.00001 -0.00001 -0.00079 D89 -0.00207 -0.00000 -0.00001 0.00001 0.00000 -0.00206 D90 3.14074 -0.00000 -0.00001 0.00001 0.00000 3.14074 D91 -0.00071 -0.00000 -0.00001 0.00000 -0.00001 -0.00072 D92 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D93 3.13635 -0.00000 -0.00002 0.00001 -0.00001 3.13634 D94 -0.00377 0.00000 -0.00001 0.00001 0.00001 -0.00376 D95 -0.00094 0.00000 0.00001 0.00001 0.00002 -0.00093 D96 3.14105 0.00000 0.00003 0.00000 0.00003 3.14108 D97 3.13917 0.00000 -0.00000 0.00001 0.00001 3.13918 D98 -0.00202 0.00000 0.00002 0.00000 0.00002 -0.00200 D99 0.00108 -0.00000 -0.00001 -0.00000 -0.00002 0.00106 D100 -3.14105 -0.00000 -0.00000 -0.00001 -0.00001 -3.14106 D101 -3.14091 -0.00000 -0.00003 -0.00000 -0.00003 -3.14094 D102 0.00014 -0.00000 -0.00002 -0.00000 -0.00002 0.00012 D103 0.00044 0.00000 0.00001 -0.00000 0.00001 0.00044 D104 3.14081 0.00000 0.00001 -0.00000 0.00001 3.14082 D105 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D106 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001131 0.000006 NO RMS Displacement 0.000130 0.000004 NO Predicted change in Energy=-3.193469D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173491 5.334914 7.728983 2 9 0 -0.347919 7.452120 1.362245 3 9 0 2.901567 10.173032 4.809161 4 8 0 2.666645 5.923005 5.013808 5 1 0 1.718419 5.727267 4.967918 6 7 0 5.257480 6.047821 1.671159 7 7 0 4.961277 8.128519 2.530796 8 7 0 4.755813 7.179034 3.488168 9 7 0 1.851342 7.721833 8.754013 10 7 0 -0.046853 9.149259 16.001518 11 6 0 5.258032 7.397406 1.467419 12 6 0 4.934238 5.950970 2.952133 13 6 0 4.374400 7.546796 4.837766 14 6 0 2.854825 7.325759 5.113491 15 6 0 1.976380 8.111809 4.076054 16 6 0 1.169107 7.415762 3.166027 17 6 0 0.430399 8.139457 2.237278 18 6 0 0.425868 9.537474 2.215562 19 6 0 1.250909 10.226967 3.095279 20 6 0 2.010530 9.506995 3.981654 21 6 0 2.498630 7.841025 6.461364 22 6 0 2.166651 7.118577 7.591511 23 6 0 1.759004 5.493521 9.362487 24 6 0 1.629256 6.844098 9.744373 25 6 0 1.271795 7.317897 11.095214 26 6 0 1.097884 6.424751 12.166122 27 6 0 0.758881 6.890944 13.429750 28 6 0 0.588304 8.269223 13.642523 29 6 0 0.761844 9.171660 12.578499 30 6 0 1.100394 8.695310 11.319788 31 6 0 0.237969 8.754548 14.944299 32 1 0 5.489167 7.852551 0.513953 33 1 0 4.819520 5.042662 3.524484 34 1 0 1.135697 6.334272 3.130411 35 1 0 -0.261173 10.039582 1.534916 36 1 0 2.498152 8.918002 6.585395 37 1 0 1.620834 4.614962 9.976717 38 1 0 1.229218 5.358035 12.026190 39 1 0 0.627300 6.195328 14.250550 40 1 0 0.630550 10.235076 12.743503 41 1 0 1.234678 9.385855 10.496111 42 1 0 4.626853 8.595131 4.975237 43 1 0 4.937643 6.936793 5.547166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167665 0.000000 3 F 5.697617 5.462943 0.000000 4 O 2.821565 4.975912 4.261432 0.000000 5 H 2.825688 4.499527 4.603246 0.969305 0.000000 6 N 6.834944 5.786880 5.693395 4.230993 4.847301 7 N 6.526647 5.478192 3.689632 4.036703 4.713990 8 N 5.296572 5.535540 3.761286 2.875728 3.677370 9 N 2.617603 7.716718 4.761639 4.229614 4.281411 10 N 9.376246 14.740395 11.619387 11.768669 11.686169 11 C 7.278424 5.607205 4.942091 4.633144 5.250878 12 C 5.551535 5.716850 5.040448 3.064843 3.801963 13 C 4.253888 5.864171 3.011175 2.363074 3.222090 14 C 3.356855 4.934104 2.863873 1.418826 1.966669 15 C 4.592808 3.633498 2.375302 2.479257 2.558907 16 C 5.114615 2.357184 3.647444 2.808067 2.529737 17 C 6.408015 1.357901 4.105688 4.197925 3.864460 18 C 7.149371 2.382351 3.641397 5.090742 4.874816 19 C 6.801070 3.641350 2.380120 4.920280 4.896187 20 C 5.610284 4.079962 1.386478 3.786927 3.917191 21 C 2.827219 5.852785 2.886241 2.408827 2.703161 22 C 1.788965 6.725925 4.196578 2.885124 3.003314 23 C 1.692717 8.501712 6.628427 4.463102 4.400968 24 C 2.575970 8.633596 6.087437 4.929790 4.906096 25 C 4.009586 9.867734 7.093830 6.393343 6.346127 26 C 4.693919 10.948497 8.451495 7.339506 7.258491 27 C 6.076273 12.131142 9.469835 8.683580 8.595200 28 C 6.789178 12.342990 9.327592 9.180358 9.109746 29 C 6.342804 11.401437 8.120578 8.450242 8.408319 30 C 5.033654 10.138827 6.914923 7.064291 7.038287 31 C 8.215894 13.656931 10.574870 10.608051 10.530163 32 H 8.329998 5.911981 5.525316 5.651413 6.210731 33 H 4.976414 6.097802 5.625801 2.761876 3.488411 34 H 4.818983 2.564588 4.546710 2.461733 2.021003 35 H 8.150334 2.594667 4.554274 6.133597 5.856650 36 H 3.775144 6.126192 2.211980 3.386486 3.661285 37 H 2.424060 9.280872 7.696496 5.237858 5.131745 38 H 4.399792 10.981452 8.835523 7.180452 7.084833 39 H 6.757355 12.986107 10.494487 9.463112 9.358252 40 H 7.178973 11.757350 8.253191 9.082281 9.053371 41 H 4.994846 9.469502 5.978259 6.640596 6.646818 42 H 4.922511 6.253682 2.343921 3.314236 4.084567 43 H 3.868706 6.761382 3.894034 2.543555 3.487390 6 7 8 9 10 6 N 0.000000 7 N 2.270686 0.000000 8 N 2.198371 1.363927 0.000000 9 N 8.035603 6.968896 6.038187 0.000000 10 N 15.592115 14.407763 13.547373 7.626731 0.000000 11 C 1.364877 1.324145 2.093642 8.050170 15.570833 12 C 1.324674 2.218102 1.351781 6.804558 14.329228 13 C 3.613053 2.450497 1.449875 4.661915 12.113824 14 C 4.388111 3.428101 2.505386 3.797006 11.414641 15 C 4.561708 3.361207 2.990139 4.695851 12.140283 16 C 4.562969 3.910510 3.608916 5.637794 13.008975 17 C 5.291138 4.540388 4.603949 6.682913 13.809482 18 C 5.984859 4.759670 5.092170 6.933965 13.799521 19 C 5.962046 4.299878 4.661396 6.217515 13.016016 20 C 5.277021 3.565402 3.633113 5.097799 12.199916 21 C 5.811445 4.647219 3.791174 2.385253 9.960196 22 C 6.763897 5.868624 4.852302 1.347126 8.930369 23 C 8.467769 7.991856 6.806573 2.311739 7.791166 24 C 8.886779 8.049086 7.001974 1.341847 6.875681 25 C 10.310751 9.360483 8.368083 2.445457 5.400421 26 C 11.295510 10.519892 9.447554 3.727279 4.841863 27 C 12.617952 11.746443 10.718840 4.873024 3.516132 28 C 13.040298 11.942075 11.030302 5.078625 2.596680 29 C 12.204064 10.939823 10.127017 4.232694 3.517322 30 C 10.834510 9.616343 8.774705 2.845133 4.841574 31 C 14.446387 13.296488 12.415156 6.479900 1.163887 32 H 2.156353 2.102970 3.136461 9.008299 16.498292 33 H 2.153362 3.245000 2.137631 6.583009 14.007930 34 H 4.381845 4.267777 3.734549 5.836298 13.228302 35 H 6.812360 5.649594 6.096563 7.870835 14.495558 36 H 6.324678 4.809370 4.208784 2.559704 9.756736 37 H 9.179355 8.885121 7.648779 3.346758 7.722646 38 H 11.132357 10.571961 9.415452 4.084327 5.639590 39 H 13.405275 12.644098 11.568974 5.834416 3.499440 40 H 12.709775 11.291243 10.583875 4.870601 3.500362 41 H 10.256958 8.883394 8.147375 2.486795 5.657544 42 H 4.219408 2.510947 2.057507 4.769199 11.988722 43 H 3.989485 3.243340 2.081157 4.519448 11.791255 11 12 13 14 15 11 C 0.000000 12 C 2.097951 0.000000 13 C 3.487458 2.532921 0.000000 14 C 4.367422 3.299313 1.560125 0.000000 15 C 4.252598 3.831625 2.578749 1.570292 0.000000 16 C 4.427744 4.045686 3.617428 2.577278 1.401542 17 C 4.944630 5.058167 4.761190 3.848707 2.402481 18 C 5.337549 5.807836 5.140979 4.380584 2.810345 19 C 5.168499 5.645490 4.469427 3.881074 2.441746 20 C 4.617144 4.717340 3.187976 2.598400 1.398793 21 C 5.722812 4.671102 2.498230 1.486316 2.456781 22 C 6.865776 5.526904 3.555368 2.580134 3.658026 23 C 8.843080 7.168264 5.615099 4.755196 5.903309 24 C 9.054398 7.606254 5.666074 4.814466 5.818713 25 C 10.420693 9.032815 6.988148 6.187654 7.098968 26 C 11.520205 9.991980 8.105513 7.323815 8.310663 27 C 12.790474 11.318022 9.344748 8.587329 9.511280 28 C 13.069031 11.770551 9.611461 8.875339 9.667930 29 C 12.116922 10.974910 8.695384 7.969584 8.653899 30 C 10.772172 9.604552 7.352198 6.593317 7.319803 31 C 14.445385 13.180555 10.986844 10.272982 11.025150 32 H 1.081517 3.141446 4.475662 5.326633 5.009536 33 H 3.157314 1.079708 2.862434 3.405510 4.219874 34 H 4.570497 3.821991 3.856744 2.805540 2.181886 35 H 6.119418 6.761475 6.213802 5.466304 3.896194 36 H 6.010227 5.285678 2.907700 2.197489 2.686818 37 H 9.663299 7.880884 6.525841 5.702817 6.868200 38 H 11.483816 9.819229 8.145937 7.368850 8.446667 39 H 13.649070 12.093951 10.220946 9.472359 10.440943 40 H 12.514633 11.521555 9.151172 8.463369 9.024644 41 H 10.082589 9.077268 6.727323 5.986775 6.587143 42 H 3.760016 3.343505 1.087031 2.184148 2.840271 43 H 4.118148 2.775978 1.092060 2.162753 3.509119 16 17 18 19 20 16 C 0.000000 17 C 1.389964 0.000000 18 C 2.440789 1.398193 0.000000 19 C 2.813285 2.401478 1.389242 0.000000 20 C 2.397185 2.722098 2.373007 1.371512 0.000000 21 C 3.578788 4.712699 5.020071 4.310459 3.026988 22 C 4.546243 5.720540 6.146724 5.542272 4.331279 23 C 6.514530 7.715878 8.319215 7.870297 6.717484 24 C 6.619152 7.711789 8.086125 7.469766 6.359663 25 C 7.930456 8.935655 9.191863 8.512467 7.479346 26 C 9.054771 10.097905 10.447693 9.836690 8.793103 27 C 10.285317 11.266682 11.527057 10.870715 9.883161 28 C 10.527236 11.407076 11.498273 10.747845 9.843130 29 C 9.583511 10.397892 10.374834 9.554284 8.693527 30 C 8.253835 9.124136 9.167942 8.367269 7.438777 31 C 11.890629 12.723354 12.754177 11.983044 11.130487 32 H 5.087947 5.351943 5.601021 5.501266 5.182958 33 H 4.368708 5.523714 6.420342 6.308425 5.294308 34 H 1.082592 2.133970 3.406070 3.894558 3.399429 35 H 3.404505 2.140574 1.089686 2.180879 3.380948 36 H 3.964236 4.877280 4.875813 3.930639 2.713698 37 H 7.377942 8.587090 9.267934 8.887386 7.747556 38 H 9.096172 10.207704 10.693994 10.171930 9.085091 39 H 11.164662 12.171159 12.492056 11.877840 10.877991 40 H 9.998331 10.715057 10.553013 9.668151 8.899688 41 H 7.590501 8.390989 8.321338 7.448494 6.561614 42 H 4.076783 5.031330 5.113912 4.194536 2.943442 43 H 4.483425 5.719878 6.182172 5.516249 4.198185 21 22 23 24 25 21 C 0.000000 22 C 1.381801 0.000000 23 C 3.804515 2.437896 0.000000 24 C 3.539466 2.235832 1.409513 0.000000 25 C 4.821966 3.621661 2.562823 1.475478 0.000000 26 C 6.042532 4.748760 3.027315 2.514573 1.405275 27 C 7.244846 6.009882 4.415390 3.787051 2.428051 28 C 7.443235 6.358452 5.233905 4.279035 2.803741 29 C 6.496643 5.573032 4.986558 3.768583 2.428296 30 C 5.127295 4.186053 3.810019 2.487693 1.406086 31 C 8.826398 7.775584 6.641119 5.711806 4.236534 32 H 6.656962 7.853003 9.888159 10.055672 11.403296 33 H 4.673610 5.280894 6.606990 7.218724 8.664814 34 H 3.901684 4.645365 6.319347 6.651918 8.026464 35 H 6.059707 7.149052 9.274624 9.009995 10.057676 36 H 1.084096 2.088083 4.470531 3.877524 4.939914 37 H 4.851362 3.500745 1.080850 2.241228 2.945967 38 H 6.224463 4.862579 2.719254 2.752291 2.170159 39 H 8.178118 6.896723 5.066206 4.661593 3.410525 40 H 6.977570 6.214113 5.931865 4.635831 3.411449 41 H 4.501474 3.800767 4.087821 2.679801 2.153312 42 H 2.703069 3.883000 6.090361 5.898844 7.095200 43 H 2.757205 3.448302 5.171408 5.345144 6.660670 26 27 28 29 30 26 C 0.000000 27 C 1.388891 0.000000 28 C 2.416922 1.404998 0.000000 29 C 2.797943 2.434399 1.405936 0.000000 30 C 2.423164 2.797196 2.416378 1.387760 0.000000 31 C 3.726349 2.457280 1.432793 2.458747 3.726173 32 H 12.533755 13.788333 14.019680 13.024627 11.693487 33 H 9.509924 10.863666 11.431911 10.746560 9.377660 34 H 9.036243 10.321253 10.702718 9.872027 8.523007 35 H 11.310905 12.346721 12.265803 11.124773 9.970188 36 H 6.270691 7.347056 7.339720 6.244710 4.941437 37 H 2.888305 4.224512 5.278056 5.317013 4.327117 38 H 1.083841 2.130965 3.390917 3.881651 3.413650 39 H 2.149168 1.083931 2.161540 3.416490 3.881120 40 H 3.882055 3.416229 2.162082 1.084121 2.149092 41 H 3.402321 3.880361 3.400672 2.146111 1.083203 42 H 8.298976 9.452209 9.567546 8.548700 7.259427 43 H 7.669193 8.921844 9.285846 8.477711 7.151226 31 32 33 34 35 31 C 0.000000 32 H 15.382573 0.000000 33 H 12.852271 4.172194 0.000000 34 H 12.092626 5.301295 3.923531 0.000000 35 H 13.480059 6.236335 7.398718 4.269212 0.000000 36 H 8.660624 6.851552 5.456756 4.524253 5.863374 37 H 6.612515 10.723334 7.214279 7.075541 10.209429 38 H 4.586309 12.526028 9.234107 8.949674 11.584687 39 H 2.680013 14.665546 11.573756 11.132622 13.313715 40 H 2.681340 13.373275 11.379761 10.386674 11.245702 41 H 4.601994 10.958795 8.962032 7.973425 9.108674 42 H 10.893572 4.604135 3.842115 4.550059 6.149393 43 H 10.662893 5.145486 2.773613 4.545166 7.263135 36 37 38 39 40 36 H 0.000000 37 H 5.548595 0.000000 38 H 6.624637 2.214918 0.000000 39 H 8.346714 4.663724 2.451763 0.000000 40 H 6.568479 6.342039 4.965730 4.311701 0.000000 41 H 4.136297 4.814594 4.308655 4.964290 2.477280 42 H 2.688535 7.063476 8.469868 10.382047 8.888522 43 H 3.309717 6.001087 7.630377 9.740520 9.012047 41 42 43 41 H 0.000000 42 H 6.527798 0.000000 43 H 6.648453 1.781510 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100410 0.0578058 0.0546110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7413138566 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= -0.000036 0.000044 -0.000051 Rot= 1.000000 -0.000001 0.000002 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2162. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2861 1260. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2162. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 944 576. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271579 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000003550 0.000004758 -0.000002543 2 9 -0.000002886 0.000002152 0.000000879 3 9 -0.000005231 -0.000002851 -0.000002965 4 8 -0.000000683 0.000004761 0.000000084 5 1 -0.000003897 -0.000000056 -0.000001400 6 7 -0.000002394 -0.000000659 -0.000003842 7 7 -0.000006175 -0.000000102 0.000001322 8 7 0.000004980 0.000002026 -0.000001887 9 7 -0.000000278 0.000000030 0.000000243 10 7 0.000003687 -0.000001174 -0.000000496 11 6 0.000003350 -0.000006028 0.000002668 12 6 -0.000003382 0.000001295 0.000000312 13 6 0.000003237 0.000002632 -0.000001088 14 6 -0.000000584 -0.000007724 0.000003977 15 6 -0.000003876 0.000009521 -0.000005987 16 6 -0.000002806 -0.000003673 0.000003494 17 6 0.000006084 0.000003324 0.000001739 18 6 -0.000000463 0.000002733 -0.000002139 19 6 -0.000002951 0.000000209 -0.000000670 20 6 0.000011542 0.000001194 0.000008342 21 6 0.000001571 0.000002082 -0.000004138 22 6 -0.000002702 -0.000004446 -0.000004122 23 6 -0.000006001 -0.000003028 0.000004486 24 6 0.000001982 -0.000001154 0.000000487 25 6 0.000000784 -0.000000520 -0.000001177 26 6 -0.000002006 -0.000000554 0.000004330 27 6 0.000001247 -0.000002481 -0.000002246 28 6 0.000002243 -0.000000030 -0.000000303 29 6 0.000001920 -0.000001963 -0.000000079 30 6 0.000001429 0.000002258 0.000001846 31 6 -0.000001374 -0.000000284 0.000001528 32 1 -0.000000829 -0.000000748 0.000000018 33 1 -0.000000918 -0.000001193 -0.000002701 34 1 -0.000001236 0.000001712 -0.000001713 35 1 0.000001682 0.000004160 0.000002114 36 1 0.000001262 -0.000000337 0.000001038 37 1 -0.000000781 0.000000163 -0.000000736 38 1 -0.000001346 0.000000020 -0.000000243 39 1 -0.000000011 -0.000001088 0.000000240 40 1 0.000002339 0.000000010 0.000000750 41 1 0.000001418 -0.000000567 0.000001160 42 1 0.000000247 -0.000001984 0.000000198 43 1 -0.000001740 -0.000002397 -0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011542 RMS 0.000002973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007713 RMS 0.000001457 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 DE= -3.19D-08 DEPred=-3.19D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.04D-03 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00662 0.00900 0.01071 0.01092 Eigenvalues --- 0.01185 0.01451 0.01500 0.01580 0.01687 Eigenvalues --- 0.01733 0.01760 0.01952 0.01991 0.02018 Eigenvalues --- 0.02020 0.02037 0.02084 0.02092 0.02127 Eigenvalues --- 0.02129 0.02134 0.02142 0.02162 0.02165 Eigenvalues --- 0.02209 0.02241 0.02274 0.02310 0.02372 Eigenvalues --- 0.02424 0.02452 0.02463 0.03534 0.04413 Eigenvalues --- 0.05471 0.05754 0.06490 0.06789 0.07578 Eigenvalues --- 0.07850 0.08274 0.09398 0.12121 0.12951 Eigenvalues --- 0.15580 0.15816 0.15852 0.15999 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16012 0.16071 Eigenvalues --- 0.16228 0.17727 0.20171 0.21746 0.22030 Eigenvalues --- 0.22398 0.22940 0.23041 0.23576 0.23719 Eigenvalues --- 0.23882 0.24023 0.24298 0.24688 0.24980 Eigenvalues --- 0.25005 0.25048 0.25077 0.25598 0.25775 Eigenvalues --- 0.26423 0.27320 0.31295 0.32755 0.33549 Eigenvalues --- 0.34363 0.34623 0.34991 0.35081 0.35268 Eigenvalues --- 0.35374 0.35394 0.35412 0.35545 0.35611 Eigenvalues --- 0.35872 0.35925 0.36140 0.36857 0.38430 Eigenvalues --- 0.38830 0.39760 0.40526 0.41160 0.41901 Eigenvalues --- 0.42445 0.43115 0.44072 0.44762 0.44845 Eigenvalues --- 0.45384 0.45925 0.46131 0.46147 0.47562 Eigenvalues --- 0.48142 0.49600 0.50176 0.50571 0.50937 Eigenvalues --- 0.52456 0.53033 0.53252 0.54518 0.54953 Eigenvalues --- 0.58729 0.64351 1.25536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.26499178D-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: 0.77418 0.07294 0.14960 0.00327 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38065 -0.00000 0.00000 -0.00002 -0.00001 3.38064 R2 3.19877 0.00000 0.00000 0.00001 0.00002 3.19879 R3 2.56606 0.00000 -0.00000 0.00000 0.00000 2.56606 R4 2.62006 -0.00001 0.00000 -0.00002 -0.00002 2.62004 R5 1.83172 0.00000 -0.00001 0.00001 0.00001 1.83173 R6 2.68119 -0.00000 0.00000 -0.00001 -0.00001 2.68118 R7 2.57924 -0.00000 0.00000 -0.00001 -0.00001 2.57924 R8 2.50327 -0.00000 0.00000 0.00000 0.00000 2.50327 R9 2.57745 -0.00000 0.00000 -0.00001 -0.00001 2.57744 R10 2.50227 0.00000 0.00000 0.00000 0.00000 2.50228 R11 2.55450 0.00000 -0.00000 0.00000 0.00000 2.55450 R12 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R13 2.54570 0.00000 -0.00000 0.00001 0.00000 2.54570 R14 2.53572 0.00000 0.00001 -0.00000 0.00000 2.53573 R15 2.19943 -0.00000 0.00000 -0.00000 -0.00000 2.19943 R16 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R17 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R18 2.94821 0.00000 0.00000 0.00001 0.00001 2.94822 R19 2.05419 -0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06369 -0.00000 -0.00000 0.00000 0.00000 2.06369 R21 2.96742 0.00000 0.00001 0.00001 0.00002 2.96744 R22 2.80873 -0.00000 0.00000 -0.00001 -0.00001 2.80872 R23 2.64853 0.00000 -0.00001 0.00001 0.00000 2.64853 R24 2.64333 -0.00000 0.00000 -0.00001 -0.00001 2.64333 R25 2.62665 -0.00000 -0.00000 0.00000 -0.00000 2.62665 R26 2.04580 -0.00000 -0.00000 0.00000 -0.00000 2.04580 R27 2.64220 0.00000 0.00001 -0.00001 -0.00000 2.64220 R28 2.62529 -0.00000 -0.00000 -0.00000 -0.00000 2.62528 R29 2.05921 -0.00000 -0.00000 0.00000 -0.00000 2.05921 R30 2.59178 0.00000 -0.00001 0.00002 0.00001 2.59179 R31 2.61123 0.00000 0.00000 0.00000 0.00001 2.61123 R32 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R33 2.66359 0.00000 -0.00001 0.00001 0.00000 2.66360 R34 2.04251 -0.00000 -0.00000 0.00000 -0.00000 2.04251 R35 2.78825 0.00000 0.00001 -0.00000 0.00000 2.78825 R36 2.65559 0.00000 0.00000 0.00000 0.00001 2.65559 R37 2.65712 0.00000 0.00000 0.00000 0.00000 2.65712 R38 2.62462 -0.00000 0.00000 -0.00001 -0.00001 2.62462 R39 2.04816 -0.00000 -0.00000 0.00000 0.00000 2.04816 R40 2.65506 0.00000 0.00000 -0.00000 0.00000 2.65506 R41 2.04833 0.00000 -0.00000 0.00000 0.00000 2.04834 R42 2.65683 -0.00000 0.00000 -0.00000 -0.00000 2.65683 R43 2.70759 0.00000 -0.00000 0.00001 0.00000 2.70759 R44 2.62249 -0.00000 -0.00000 -0.00000 -0.00000 2.62248 R45 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R46 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 A1 1.55059 0.00000 0.00000 0.00000 0.00001 1.55060 A2 1.90998 0.00000 0.00000 0.00000 0.00000 1.90999 A3 1.78927 -0.00000 0.00000 -0.00001 -0.00001 1.78926 A4 1.78553 -0.00000 0.00001 -0.00001 -0.00001 1.78552 A5 1.91156 -0.00000 -0.00001 0.00001 0.00000 1.91156 A6 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A7 2.25786 -0.00000 0.00000 -0.00001 -0.00001 2.25786 A8 1.96354 0.00000 0.00001 -0.00000 0.00000 1.96354 A9 2.01085 0.00000 -0.00001 0.00002 0.00001 2.01086 A10 2.15054 -0.00000 0.00000 -0.00001 -0.00001 2.15054 A11 2.12177 -0.00000 0.00000 -0.00001 -0.00000 2.12177 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.21435 -0.00000 0.00000 -0.00002 -0.00002 2.21434 A14 2.14127 0.00000 -0.00001 0.00002 0.00001 2.14128 A15 1.96579 0.00000 0.00001 -0.00000 0.00001 1.96579 A16 1.87679 -0.00000 -0.00000 0.00001 0.00001 1.87680 A17 1.90425 -0.00000 0.00001 -0.00002 -0.00001 1.90424 A18 1.91823 -0.00000 0.00000 -0.00000 -0.00000 1.91823 A19 1.88432 -0.00000 -0.00000 -0.00001 -0.00001 1.88431 A20 1.91427 0.00000 -0.00001 0.00001 0.00001 1.91428 A21 1.83055 0.00000 -0.00001 0.00002 0.00002 1.83057 A22 1.95443 -0.00000 -0.00001 0.00001 -0.00000 1.95443 A23 1.95484 0.00000 -0.00001 0.00002 0.00001 1.95485 A24 1.93606 0.00000 0.00001 -0.00001 -0.00000 1.93605 A25 1.92258 -0.00000 0.00001 -0.00002 -0.00001 1.92257 A26 1.86662 -0.00000 0.00000 -0.00002 -0.00001 1.86660 A27 2.09739 -0.00000 -0.00001 0.00000 -0.00001 2.09738 A28 2.12965 -0.00000 0.00001 -0.00002 -0.00001 2.12964 A29 2.05510 0.00000 0.00000 0.00001 0.00001 2.05511 A30 2.07304 -0.00000 0.00001 -0.00002 -0.00001 2.07303 A31 2.13561 0.00000 -0.00002 0.00003 0.00002 2.13563 A32 2.07344 0.00000 0.00001 -0.00002 -0.00001 2.07343 A33 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A34 2.08776 -0.00000 0.00001 -0.00001 -0.00001 2.08776 A35 2.13258 0.00000 -0.00001 0.00002 0.00001 2.13259 A36 2.07657 -0.00000 -0.00000 -0.00001 -0.00001 2.07656 A37 2.06289 0.00000 -0.00000 0.00002 0.00002 2.06290 A38 2.14276 -0.00000 0.00000 -0.00002 -0.00001 2.14275 A39 2.06875 0.00000 0.00001 0.00000 0.00001 2.06877 A40 2.04267 0.00000 0.00001 0.00000 0.00001 2.04268 A41 2.08230 0.00000 0.00000 0.00001 0.00001 2.08231 A42 2.15758 -0.00000 -0.00001 -0.00001 -0.00001 2.15757 A43 2.23702 0.00000 -0.00000 0.00000 0.00000 2.23702 A44 2.03561 0.00000 -0.00000 0.00001 0.00001 2.03562 A45 2.01055 -0.00000 0.00000 -0.00001 -0.00001 2.01054 A46 1.96174 -0.00000 -0.00001 0.00000 -0.00000 1.96174 A47 2.19347 0.00000 -0.00000 0.00001 0.00001 2.19348 A48 2.12692 0.00000 0.00001 -0.00001 -0.00000 2.12691 A49 1.95388 -0.00000 -0.00000 -0.00001 -0.00001 1.95387 A50 2.09849 0.00000 -0.00000 0.00000 0.00000 2.09850 A51 2.23080 0.00000 0.00000 0.00000 0.00000 2.23080 A52 1.99498 -0.00000 -0.00000 0.00000 -0.00000 1.99498 A53 2.10106 0.00000 0.00000 -0.00001 -0.00000 2.10106 A54 2.18712 0.00000 -0.00000 0.00000 0.00000 2.18712 A55 2.12185 0.00000 0.00000 -0.00000 0.00000 2.12185 A56 2.08326 0.00000 -0.00000 0.00001 0.00000 2.08326 A57 2.07808 -0.00000 -0.00000 -0.00000 -0.00000 2.07808 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A60 2.06848 -0.00000 -0.00000 0.00000 -0.00000 2.06848 A61 2.09058 -0.00000 -0.00000 0.00000 -0.00000 2.09058 A62 2.09806 0.00000 0.00000 -0.00000 0.00000 2.09806 A63 2.09455 0.00000 0.00000 -0.00000 0.00000 2.09455 A64 2.09448 0.00000 0.00000 -0.00000 0.00000 2.09448 A65 2.09389 0.00000 -0.00000 0.00000 0.00000 2.09389 A66 2.09482 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A67 2.09004 0.00000 -0.00000 0.00000 0.00000 2.09004 A68 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A69 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A70 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A71 2.08053 0.00000 -0.00000 0.00000 0.00000 2.08053 A72 2.09569 -0.00000 -0.00000 -0.00000 -0.00000 2.09568 A73 3.14204 0.00000 -0.00000 0.00001 0.00000 3.14205 A74 3.14133 0.00000 -0.00006 0.00011 0.00005 3.14138 D1 -0.00697 0.00000 0.00002 0.00006 0.00008 -0.00688 D2 3.08582 0.00000 0.00001 0.00004 0.00005 3.08587 D3 0.00174 -0.00000 -0.00003 -0.00006 -0.00008 0.00166 D4 3.13734 -0.00000 -0.00001 0.00000 -0.00000 3.13734 D5 -2.91267 -0.00000 -0.00002 0.00003 0.00001 -2.91266 D6 -0.81153 0.00000 -0.00002 0.00003 0.00002 -0.81151 D7 1.28540 -0.00000 -0.00003 0.00003 0.00001 1.28540 D8 0.00203 -0.00000 -0.00002 -0.00006 -0.00007 0.00196 D9 3.13609 0.00000 0.00001 0.00001 0.00002 3.13611 D10 -0.00397 0.00000 0.00000 0.00001 0.00001 -0.00396 D11 3.13793 0.00000 0.00001 0.00002 0.00003 3.13796 D12 -0.00316 -0.00000 -0.00002 -0.00006 -0.00008 -0.00324 D13 -3.12108 -0.00000 -0.00003 -0.00001 -0.00004 -3.12112 D14 0.00068 0.00000 0.00002 0.00007 0.00009 0.00078 D15 -3.13351 0.00000 -0.00000 0.00001 0.00001 -3.13351 D16 0.00473 0.00000 0.00001 0.00003 0.00004 0.00477 D17 -3.13716 0.00000 0.00000 0.00003 0.00003 -3.13713 D18 3.12010 0.00000 0.00002 -0.00002 -0.00000 3.12010 D19 -0.02179 -0.00000 0.00001 -0.00003 -0.00002 -0.02180 D20 1.78846 -0.00000 0.00003 -0.00010 -0.00007 1.78839 D21 -0.32752 -0.00000 0.00003 -0.00011 -0.00008 -0.32760 D22 -2.40260 -0.00000 0.00003 -0.00012 -0.00009 -2.40269 D23 -1.32427 0.00000 0.00002 -0.00004 -0.00002 -1.32429 D24 2.84294 -0.00000 0.00002 -0.00005 -0.00003 2.84290 D25 0.76785 -0.00000 0.00002 -0.00006 -0.00004 0.76781 D26 0.01048 -0.00000 -0.00001 -0.00004 -0.00006 0.01043 D27 -3.08443 -0.00000 0.00000 -0.00003 -0.00003 -3.08446 D28 -0.00932 -0.00000 -0.00001 -0.00000 -0.00001 -0.00933 D29 3.14058 0.00000 0.00000 0.00001 0.00001 3.14059 D30 1.13059 -0.00000 -0.00002 -0.00009 -0.00011 1.13048 D31 -0.98269 -0.00000 -0.00001 -0.00011 -0.00012 -0.98281 D32 -3.04601 -0.00000 -0.00003 -0.00006 -0.00009 -3.04610 D33 -3.06040 -0.00000 -0.00002 -0.00007 -0.00009 -3.06050 D34 1.10950 -0.00000 -0.00001 -0.00009 -0.00010 1.10940 D35 -0.95382 0.00000 -0.00003 -0.00005 -0.00007 -0.95389 D36 -0.97301 -0.00000 -0.00003 -0.00006 -0.00009 -0.97310 D37 -3.08629 -0.00000 -0.00002 -0.00008 -0.00010 -3.08639 D38 1.13358 0.00000 -0.00004 -0.00004 -0.00007 1.13350 D39 -0.03711 -0.00000 0.00003 -0.00001 0.00002 -0.03709 D40 -3.12835 -0.00000 0.00001 -0.00002 -0.00002 -3.12836 D41 2.00146 0.00000 0.00002 0.00002 0.00004 2.00150 D42 -1.08978 -0.00000 -0.00000 0.00000 0.00000 -1.08978 D43 -2.18478 -0.00000 0.00005 -0.00003 0.00002 -2.18476 D44 1.00717 -0.00000 0.00002 -0.00004 -0.00002 1.00715 D45 0.12867 0.00000 0.00002 -0.00001 0.00000 0.12867 D46 -3.01550 0.00000 0.00001 0.00000 0.00002 -3.01548 D47 -1.90154 -0.00000 0.00002 -0.00004 -0.00002 -1.90157 D48 1.23748 0.00000 0.00002 -0.00002 -0.00001 1.23747 D49 2.27608 -0.00000 -0.00000 -0.00000 -0.00000 2.27608 D50 -0.86808 -0.00000 -0.00000 0.00001 0.00001 -0.86807 D51 -3.11233 -0.00000 -0.00000 -0.00001 -0.00001 -3.11235 D52 -0.02158 -0.00000 0.00001 -0.00006 -0.00004 -0.02162 D53 -0.01898 0.00000 0.00002 0.00000 0.00002 -0.01896 D54 3.07178 0.00000 0.00004 -0.00005 -0.00001 3.07177 D55 0.04713 -0.00000 -0.00001 -0.00001 -0.00002 0.04712 D56 -3.13303 0.00000 0.00002 0.00002 0.00003 -3.13300 D57 -3.04528 -0.00000 -0.00003 -0.00002 -0.00005 -3.04533 D58 0.05775 -0.00000 -0.00001 0.00001 0.00000 0.05775 D59 -3.14094 0.00000 0.00001 0.00002 0.00003 -3.14091 D60 -0.04477 -0.00000 -0.00002 0.00000 -0.00002 -0.04478 D61 0.04965 0.00000 -0.00001 0.00007 0.00006 0.04971 D62 -3.13736 -0.00000 -0.00003 0.00004 0.00001 -3.13735 D63 -3.11531 -0.00000 -0.00002 -0.00003 -0.00005 -3.11536 D64 0.07229 -0.00000 -0.00001 -0.00001 -0.00002 0.07227 D65 0.07235 -0.00000 0.00000 -0.00001 -0.00000 0.07235 D66 -3.02324 0.00000 0.00002 0.00001 0.00003 -3.02321 D67 -0.03395 0.00000 0.00001 0.00001 0.00002 -0.03393 D68 3.05942 -0.00000 -0.00000 -0.00001 -0.00001 3.05941 D69 3.07139 0.00000 0.00002 0.00001 0.00003 3.07142 D70 -0.03081 -0.00000 -0.00001 -0.00001 -0.00002 -0.03083 D71 0.06382 0.00000 0.00000 0.00006 0.00007 0.06388 D72 -3.13091 0.00000 -0.00001 0.00005 0.00003 -3.13088 D73 -3.07523 0.00000 0.00000 0.00005 0.00005 -3.07518 D74 0.01323 0.00000 -0.00001 0.00003 0.00002 0.01324 D75 0.00385 0.00000 0.00002 0.00005 0.00007 0.00392 D76 3.13666 0.00000 0.00002 0.00003 0.00005 3.13671 D77 -3.13118 -0.00000 0.00000 -0.00002 -0.00002 -3.13120 D78 0.00162 -0.00000 -0.00000 -0.00003 -0.00004 0.00159 D79 -3.08648 -0.00000 0.00003 -0.00016 -0.00013 -3.08661 D80 0.05505 -0.00000 0.00002 -0.00015 -0.00012 0.05493 D81 0.06439 -0.00000 0.00004 -0.00014 -0.00010 0.06429 D82 -3.07726 -0.00000 0.00003 -0.00013 -0.00010 -3.07736 D83 -3.13945 -0.00000 -0.00000 0.00000 0.00000 -3.13945 D84 0.00677 -0.00000 0.00000 -0.00001 -0.00001 0.00677 D85 0.00220 -0.00000 0.00000 -0.00001 -0.00000 0.00220 D86 -3.13476 -0.00000 0.00001 -0.00002 -0.00001 -3.13477 D87 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D88 -0.00079 -0.00000 0.00000 -0.00001 -0.00000 -0.00079 D89 -0.00206 0.00000 -0.00000 0.00001 0.00000 -0.00206 D90 3.14074 -0.00000 -0.00000 0.00000 0.00000 3.14074 D91 -0.00072 0.00000 -0.00000 0.00000 0.00000 -0.00072 D92 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D93 3.13634 0.00000 -0.00001 0.00002 0.00001 3.13635 D94 -0.00376 0.00000 -0.00000 0.00001 0.00001 -0.00375 D95 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D96 3.14108 -0.00000 0.00000 -0.00001 -0.00000 3.14108 D97 3.13918 -0.00000 -0.00000 0.00000 0.00000 3.13918 D98 -0.00200 -0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00106 0.00000 -0.00000 0.00000 0.00000 0.00107 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14094 0.00000 -0.00000 0.00001 0.00000 -3.14094 D102 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D105 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D106 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000522 0.000006 NO RMS Displacement 0.000123 0.000004 NO Predicted change in Energy=-2.567134D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173684 5.334917 7.728994 2 9 0 -0.348067 7.452163 1.362370 3 9 0 2.901488 10.173070 4.809220 4 8 0 2.666699 5.923032 5.013758 5 1 0 1.718472 5.727275 4.967873 6 7 0 5.257601 6.047681 1.671236 7 7 0 4.961193 8.128439 2.530674 8 7 0 4.755860 7.179030 3.488145 9 7 0 1.851397 7.721822 8.753995 10 7 0 -0.046925 9.149265 16.001466 11 6 0 5.258068 7.397246 1.467383 12 6 0 4.934373 5.950929 2.952222 13 6 0 4.374424 7.546880 4.837713 14 6 0 2.854857 7.325783 5.113464 15 6 0 1.976363 8.111843 4.076061 16 6 0 1.169063 7.415789 3.166059 17 6 0 0.430306 8.139496 2.237359 18 6 0 0.425732 9.537513 2.215677 19 6 0 1.250781 10.226999 3.095387 20 6 0 2.010476 9.507029 3.981707 21 6 0 2.498678 7.841031 6.461344 22 6 0 2.166729 7.118570 7.591495 23 6 0 1.759074 5.493509 9.362477 24 6 0 1.629312 6.844087 9.744358 25 6 0 1.271812 7.317889 11.095190 26 6 0 1.097753 6.424734 12.166070 27 6 0 0.758718 6.890926 13.429686 28 6 0 0.588252 8.269215 13.642481 29 6 0 0.761937 9.171661 12.578490 30 6 0 1.100521 8.695314 11.319788 31 6 0 0.237880 8.754543 14.944247 32 1 0 5.489153 7.852320 0.513871 33 1 0 4.819743 5.042659 3.524650 34 1 0 1.135682 6.334300 3.130400 35 1 0 -0.261361 10.039633 1.535093 36 1 0 2.498171 8.918007 6.585388 37 1 0 1.620922 4.614948 9.976707 38 1 0 1.228991 5.358009 12.026119 39 1 0 0.627024 6.195302 14.250462 40 1 0 0.630730 10.235087 12.743512 41 1 0 1.234916 9.385869 10.496139 42 1 0 4.626823 8.595237 4.975113 43 1 0 4.937694 6.936948 5.547153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167696 0.000000 3 F 5.697588 5.462940 0.000000 4 O 2.821604 4.975911 4.261430 0.000000 5 H 2.825766 4.499497 4.603237 0.969309 0.000000 6 N 6.834838 5.787183 5.693597 4.230929 4.847258 7 N 6.526600 5.478186 3.689807 4.036611 4.713891 8 N 5.296526 5.535665 3.761411 2.875694 3.677351 9 N 2.617596 7.716637 4.761571 4.229626 4.281426 10 N 9.376254 14.740217 11.619281 11.768690 11.686181 11 C 7.278351 5.607388 4.942322 4.633063 5.250807 12 C 5.551435 5.717124 5.040590 3.064809 3.801959 13 C 4.253886 5.864205 3.011184 2.363091 3.222109 14 C 3.356865 4.934106 2.863876 1.418822 1.966671 15 C 4.592839 3.633493 2.375297 2.479260 2.558906 16 C 5.114652 2.357181 3.647447 2.808065 2.529716 17 C 6.408049 1.357902 4.105683 4.197923 3.864439 18 C 7.149393 2.382348 3.641397 5.090743 4.874800 19 C 6.801068 3.641342 2.380119 4.920274 4.896167 20 C 5.610287 4.079966 1.386467 3.786924 3.917184 21 C 2.827219 5.852752 2.886204 2.408829 2.703172 22 C 1.788959 6.725881 4.196533 2.885136 3.003336 23 C 1.692725 8.501652 6.628389 4.463141 4.401004 24 C 2.575970 8.633511 6.087376 4.929816 4.906121 25 C 4.009591 9.867615 7.093752 6.393368 6.346146 26 C 4.693929 10.948330 8.451433 7.339541 7.258496 27 C 6.076280 12.130955 9.469760 8.683609 8.595201 28 C 6.789184 12.342827 9.327498 9.180380 9.109757 29 C 6.342810 11.401321 8.120471 8.450259 8.408343 30 C 5.033662 10.138738 6.914820 7.064310 7.038320 31 C 8.215903 13.656754 10.574772 10.608074 10.530173 32 H 8.329925 5.912124 5.525570 5.651316 6.210635 33 H 4.976300 6.098149 5.625918 2.761901 3.488478 34 H 4.819054 2.564578 4.546720 2.461746 2.020998 35 H 8.150350 2.594677 4.554264 6.133600 5.856633 36 H 3.775137 6.126148 2.211926 3.386487 3.661291 37 H 2.424070 9.280815 7.696460 5.237901 5.131784 38 H 4.399803 10.981263 8.835479 7.180492 7.084828 39 H 6.757363 12.985893 10.494421 9.463145 9.358245 40 H 7.178980 11.757257 8.253071 9.082295 9.053403 41 H 4.994856 9.469466 5.978142 6.640613 6.646868 42 H 4.922544 6.253644 2.343898 3.314251 4.084577 43 H 3.868680 6.761444 3.893991 2.543611 3.487444 6 7 8 9 10 6 N 0.000000 7 N 2.270692 0.000000 8 N 2.198375 1.363924 0.000000 9 N 8.035574 6.968923 6.038187 0.000000 10 N 15.592091 14.407830 13.547390 7.626733 0.000000 11 C 1.364874 1.324147 2.093635 8.050184 15.570873 12 C 1.324674 2.218101 1.351782 6.804512 14.329183 13 C 3.613056 2.450497 1.449876 4.661924 12.113849 14 C 4.388127 3.428077 2.505396 3.797005 11.414640 15 C 4.561849 3.361205 2.990215 4.695829 12.140232 16 C 4.563152 3.910477 3.609003 5.637753 13.008891 17 C 5.291404 4.540384 4.604060 6.682851 13.809346 18 C 5.985174 4.759740 5.092310 6.933893 13.799353 19 C 5.962341 4.300001 4.661539 6.217435 13.015853 20 C 5.277232 3.565492 3.633223 5.097745 12.199816 21 C 5.811445 4.647230 3.791177 2.385254 9.960196 22 C 6.763857 5.868626 4.852292 1.347128 8.930375 23 C 8.467702 7.991868 6.806576 2.311742 7.791172 24 C 8.886734 8.049113 7.001977 1.341849 6.875684 25 C 10.310715 9.360526 8.368094 2.445459 5.400422 26 C 11.295487 10.519963 9.447596 3.727287 4.841862 27 C 12.617930 11.746518 10.718880 4.873030 3.516135 28 C 13.040274 11.942139 11.030322 5.078628 2.596680 29 C 12.204033 10.939866 10.127012 4.232696 3.517318 30 C 10.834474 9.616375 8.774694 2.845136 4.841571 31 C 14.446367 13.296559 12.415179 6.479905 1.163886 32 H 2.156346 2.102969 3.136454 9.008326 16.498358 33 H 2.153353 3.245002 2.137638 6.582936 14.007842 34 H 4.381955 4.267686 3.734600 5.836291 13.228263 35 H 6.812720 5.649682 6.096717 7.870740 14.495333 36 H 6.324722 4.809428 4.208813 2.559694 9.756717 37 H 9.179271 8.885125 7.648777 3.346761 7.722659 38 H 11.132338 10.572043 9.415515 4.084336 5.639589 39 H 13.405258 12.644187 11.569031 5.834423 3.499446 40 H 12.709744 11.291277 10.583855 4.870603 3.500356 41 H 10.256919 8.883405 8.147340 2.486798 5.657538 42 H 4.219423 2.510973 2.057515 4.769255 11.988800 43 H 3.989470 3.243355 2.081149 4.519412 11.791244 11 12 13 14 15 11 C 0.000000 12 C 2.097941 0.000000 13 C 3.487455 2.532920 0.000000 14 C 4.367429 3.299330 1.560131 0.000000 15 C 4.252697 3.831760 2.578758 1.570301 0.000000 16 C 4.427844 4.045875 3.617451 2.577283 1.401544 17 C 4.944803 5.058406 4.761208 3.848708 2.402474 18 C 5.337805 5.808092 5.140999 4.380590 2.810342 19 C 5.168776 5.645717 4.469439 3.881076 2.441736 20 C 4.617343 4.717506 3.187974 2.598401 1.398789 21 C 5.722833 4.671085 2.498224 1.486312 2.456771 22 C 6.865769 5.526853 3.555374 2.580134 3.658019 23 C 8.843058 7.168203 5.615147 4.755216 5.903311 24 C 9.054400 7.606200 5.666103 4.814475 5.818698 25 C 10.420710 9.032766 6.988179 6.187660 7.098938 26 C 11.520238 9.991954 8.105590 7.323834 8.310628 27 C 12.790512 11.317993 9.344817 8.587342 9.511236 28 C 13.069067 11.770508 9.611493 8.875342 9.667886 29 C 12.116948 10.974852 8.695378 7.969579 8.653863 30 C 10.772189 9.604491 7.352186 6.593313 7.319777 31 C 14.445428 13.180515 10.986877 10.272985 11.025102 32 H 1.081517 3.141436 4.475659 5.326632 5.009614 33 H 3.157302 1.079707 2.862441 3.405549 4.220042 34 H 4.570509 3.822143 3.856776 2.805556 2.181898 35 H 6.119714 6.761761 6.213825 5.466309 3.896191 36 H 6.010301 5.285691 2.907693 2.197490 2.686802 37 H 9.663261 7.880812 6.525892 5.702838 6.868205 38 H 11.483852 9.819217 8.146048 7.368879 8.446632 39 H 13.649115 12.093933 10.221038 9.472379 10.440895 40 H 12.514659 11.521490 9.151140 8.463358 9.024611 41 H 10.082599 9.077196 6.727270 5.986764 6.587130 42 H 3.760030 3.343508 1.087031 2.184152 2.840229 43 H 4.118135 2.775953 1.092060 2.162750 3.509127 16 17 18 19 20 16 C 0.000000 17 C 1.389963 0.000000 18 C 2.440795 1.398193 0.000000 19 C 2.813285 2.401470 1.389240 0.000000 20 C 2.397194 2.722101 2.373017 1.371516 0.000000 21 C 3.578771 4.712673 5.020044 4.310424 3.026960 22 C 4.546224 5.720509 6.146688 5.542226 4.331249 23 C 6.514512 7.715839 8.319166 7.870241 6.717457 24 C 6.619115 7.711727 8.086049 7.469685 6.359614 25 C 7.930400 8.935566 9.191754 8.512356 7.479278 26 C 9.054693 10.097781 10.447551 9.836560 8.793031 27 C 10.285227 11.266542 11.526895 10.870568 9.883077 28 C 10.527159 11.406953 11.498124 10.747700 9.843041 29 C 9.583459 10.397804 10.374718 9.554159 8.693446 30 C 8.253798 9.124070 9.167851 8.367163 7.438705 31 C 11.890546 12.723220 12.754013 11.982887 11.130392 32 H 5.088009 5.352084 5.601272 5.501556 5.183159 33 H 4.368959 5.524009 6.420628 6.308656 5.294477 34 H 1.082592 2.133965 3.406071 3.894557 3.399441 35 H 3.404515 2.140584 1.089685 2.180870 3.380951 36 H 3.964214 4.877243 4.875774 3.930591 2.713659 37 H 7.377928 8.587056 9.267887 8.887333 7.747531 38 H 9.096082 10.207566 10.693843 10.171800 9.085024 39 H 11.164559 12.171000 12.491875 11.877683 10.877904 40 H 9.998292 10.714986 10.552912 9.668032 8.899607 41 H 7.590495 8.390965 8.321288 7.448414 6.561554 42 H 4.076748 5.031278 5.113858 4.194482 2.943381 43 H 4.483467 5.719913 6.182191 5.516241 4.198159 21 22 23 24 25 21 C 0.000000 22 C 1.381804 0.000000 23 C 3.804530 2.437906 0.000000 24 C 3.539474 2.235839 1.409514 0.000000 25 C 4.821971 3.621668 2.562827 1.475480 0.000000 26 C 6.042548 4.748774 3.027318 2.514577 1.405278 27 C 7.244857 6.009891 4.415391 3.787053 2.428052 28 C 7.443239 6.358459 5.233909 4.279038 2.803742 29 C 6.496639 5.573037 4.986564 3.768587 2.428296 30 C 5.127292 4.186059 3.810028 2.487699 1.406088 31 C 8.826402 7.775592 6.641125 5.711810 4.236536 32 H 6.656988 7.853002 9.888139 10.055684 11.403328 33 H 4.673586 5.280826 6.606905 7.218640 8.664731 34 H 3.901690 4.645374 6.319361 6.651916 8.026447 35 H 6.059671 7.149002 9.274553 9.009894 10.057532 36 H 1.084096 2.088080 4.470534 3.877519 4.939903 37 H 4.851377 3.500753 1.080849 2.241231 2.945976 38 H 6.224487 4.862594 2.719254 2.752294 2.170160 39 H 8.178134 6.896735 5.066206 4.661596 3.410527 40 H 6.977562 6.214117 5.931873 4.635836 3.411450 41 H 4.501465 3.800773 4.087835 2.679810 2.153314 42 H 2.703092 3.883048 6.090457 5.898923 7.095284 43 H 2.757156 3.448270 5.171444 5.345142 6.660669 26 27 28 29 30 26 C 0.000000 27 C 1.388887 0.000000 28 C 2.416918 1.404999 0.000000 29 C 2.797941 2.434399 1.405934 0.000000 30 C 2.423166 2.797197 2.416377 1.387759 0.000000 31 C 3.726347 2.457282 1.432794 2.458746 3.726172 32 H 12.533799 13.788385 14.019737 13.024679 11.693527 33 H 9.509862 10.863598 11.431828 10.746463 9.377563 34 H 9.036202 10.321203 10.702683 9.872016 8.523010 35 H 11.310718 12.346508 12.265604 11.124618 9.970064 36 H 6.270693 7.347052 7.339706 6.244688 4.941414 37 H 2.888311 4.224516 5.278066 5.317026 4.327132 38 H 1.083841 2.130960 3.390914 3.881649 3.413651 39 H 2.149167 1.083933 2.161542 3.416491 3.881122 40 H 3.882053 3.416230 2.162082 1.084122 2.149091 41 H 3.402323 3.880361 3.400670 2.146108 1.083202 42 H 8.299112 9.452339 9.567633 8.548739 7.259457 43 H 7.669261 8.921899 9.285845 8.477652 7.151158 31 32 33 34 35 31 C 0.000000 32 H 15.382640 0.000000 33 H 12.852189 4.172180 0.000000 34 H 12.092585 5.301256 3.923784 0.000000 35 H 13.479841 6.236637 7.399034 4.269218 0.000000 36 H 8.660610 6.851640 5.456752 4.524252 5.863321 37 H 6.612527 10.723295 7.214183 7.075560 10.209361 38 H 4.586308 12.526070 9.234064 8.949619 11.584489 39 H 2.680017 14.665604 11.573700 11.132557 13.313478 40 H 2.681338 13.373331 11.379656 10.386676 11.245563 41 H 4.601991 10.958831 8.961926 7.973458 9.108600 42 H 10.893660 4.604153 3.842119 4.550041 6.149338 43 H 10.662892 5.145478 2.773584 4.545237 7.263157 36 37 38 39 40 36 H 0.000000 37 H 5.548598 0.000000 38 H 6.624648 2.214913 0.000000 39 H 8.346717 4.663725 2.451759 0.000000 40 H 6.568450 6.342054 4.965728 4.311702 0.000000 41 H 4.136264 4.814613 4.308658 4.964292 2.477277 42 H 2.688554 7.063575 8.470041 10.382205 8.888525 43 H 3.309652 6.001134 7.630500 9.740611 9.011950 41 42 43 41 H 0.000000 42 H 6.527775 0.000000 43 H 6.648325 1.781514 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100279 0.0578065 0.0546111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7369114427 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.000112 -0.000055 0.000033 Rot= 1.000000 0.000001 -0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3251 1005. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 944 576. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271579 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000005079 0.000001963 -0.000002676 2 9 -0.000001622 0.000001860 -0.000000617 3 9 -0.000000698 0.000000088 -0.000001819 4 8 -0.000001963 0.000003397 0.000000820 5 1 0.000000342 0.000001318 0.000000102 6 7 0.000002994 0.000000967 0.000000708 7 7 0.000007206 -0.000001433 0.000001689 8 7 -0.000003614 -0.000000196 -0.000001219 9 7 -0.000001497 0.000000030 -0.000000195 10 7 0.000001261 -0.000000571 0.000001514 11 6 -0.000008752 -0.000001236 -0.000004931 12 6 -0.000001458 -0.000001056 0.000001505 13 6 0.000000829 -0.000002076 -0.000000864 14 6 -0.000001047 -0.000002999 0.000000312 15 6 -0.000002259 0.000003007 -0.000002886 16 6 0.000000014 0.000000993 0.000001219 17 6 0.000000937 0.000002116 0.000001594 18 6 0.000000391 0.000003302 0.000000316 19 6 0.000000828 0.000001362 0.000000218 20 6 0.000002861 0.000000625 0.000003673 21 6 0.000000386 0.000000881 -0.000000059 22 6 0.000001926 -0.000002930 -0.000000310 23 6 0.000002696 0.000000045 0.000002500 24 6 -0.000002143 -0.000001461 -0.000001518 25 6 0.000000162 -0.000000366 -0.000000130 26 6 -0.000000753 -0.000000971 0.000000376 27 6 0.000000248 -0.000001534 0.000000557 28 6 0.000000572 -0.000000238 0.000000987 29 6 0.000001383 -0.000000238 0.000000818 30 6 0.000002176 -0.000000315 0.000000591 31 6 0.000002919 -0.000001142 -0.000001132 32 1 -0.000000464 -0.000000292 -0.000000173 33 1 -0.000001536 -0.000000557 -0.000001397 34 1 -0.000001026 0.000001841 -0.000000155 35 1 0.000001581 0.000002664 0.000001293 36 1 0.000000969 -0.000000859 0.000000491 37 1 -0.000000746 -0.000000295 -0.000001081 38 1 -0.000001303 0.000000184 -0.000000237 39 1 -0.000000020 -0.000000475 -0.000000448 40 1 0.000002366 -0.000000816 0.000000651 41 1 0.000001451 -0.000000462 0.000000623 42 1 0.000000309 -0.000002438 0.000000379 43 1 -0.000000825 -0.000001689 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008752 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004148 RMS 0.000000979 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -1.64D-09 DEPred=-2.57D-09 R= 6.40D-01 Trust test= 6.40D-01 RLast= 4.98D-04 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00248 0.00513 0.00813 0.00997 0.01088 Eigenvalues --- 0.01157 0.01454 0.01492 0.01596 0.01731 Eigenvalues --- 0.01737 0.01762 0.01932 0.02011 0.02018 Eigenvalues --- 0.02019 0.02068 0.02084 0.02095 0.02128 Eigenvalues --- 0.02129 0.02141 0.02161 0.02165 0.02195 Eigenvalues --- 0.02226 0.02244 0.02292 0.02359 0.02404 Eigenvalues --- 0.02443 0.02455 0.03386 0.03887 0.04716 Eigenvalues --- 0.05477 0.06202 0.06635 0.06756 0.07603 Eigenvalues --- 0.07887 0.08274 0.09407 0.11851 0.12856 Eigenvalues --- 0.15389 0.15686 0.15855 0.16000 0.16000 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16076 Eigenvalues --- 0.16203 0.17812 0.20000 0.21036 0.22031 Eigenvalues --- 0.22411 0.22988 0.23016 0.23638 0.23737 Eigenvalues --- 0.23902 0.24000 0.24191 0.24715 0.24976 Eigenvalues --- 0.25016 0.25089 0.25094 0.25616 0.25778 Eigenvalues --- 0.26494 0.27213 0.31243 0.32786 0.33428 Eigenvalues --- 0.34360 0.34735 0.34999 0.35069 0.35305 Eigenvalues --- 0.35364 0.35393 0.35495 0.35545 0.35631 Eigenvalues --- 0.35874 0.35939 0.36069 0.37734 0.38441 Eigenvalues --- 0.38873 0.39535 0.40667 0.41155 0.41910 Eigenvalues --- 0.42430 0.43051 0.44229 0.44784 0.44860 Eigenvalues --- 0.45229 0.45811 0.46129 0.46155 0.47682 Eigenvalues --- 0.48075 0.49587 0.50469 0.50676 0.51394 Eigenvalues --- 0.52473 0.53253 0.53338 0.54447 0.55067 Eigenvalues --- 0.58684 0.64574 1.25669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.25352177D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47525407D-03 Quartic linear search produced a step of -0.23149. Iteration 1 RMS(Cart)= 0.00015625 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 3.38064 -0.00000 0.00000 -0.00002 -0.00002 3.38062 R2 3.19879 0.00000 -0.00000 0.00002 0.00001 3.19880 R3 2.56606 0.00000 -0.00000 0.00000 0.00000 2.56607 R4 2.62004 -0.00000 0.00000 -0.00003 -0.00002 2.62002 R5 1.83173 -0.00000 -0.00000 0.00001 0.00000 1.83173 R6 2.68118 -0.00000 0.00000 -0.00001 -0.00001 2.68117 R7 2.57924 -0.00000 0.00000 -0.00001 -0.00001 2.57923 R8 2.50327 0.00000 -0.00000 0.00000 0.00000 2.50327 R9 2.57744 0.00000 0.00000 -0.00000 -0.00000 2.57744 R10 2.50228 0.00000 -0.00000 0.00000 0.00000 2.50228 R11 2.55450 -0.00000 -0.00000 -0.00000 -0.00000 2.55450 R12 2.73987 0.00000 -0.00000 0.00000 0.00000 2.73987 R13 2.54570 0.00000 -0.00000 0.00000 0.00000 2.54571 R14 2.53573 0.00000 -0.00000 0.00001 0.00000 2.53573 R15 2.19943 0.00000 0.00000 -0.00000 -0.00000 2.19942 R16 2.04377 -0.00000 0.00000 -0.00000 0.00000 2.04377 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94822 0.00000 -0.00000 0.00002 0.00001 2.94823 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06369 -0.00000 -0.00000 0.00000 0.00000 2.06370 R21 2.96744 0.00000 -0.00000 0.00002 0.00001 2.96745 R22 2.80872 -0.00000 0.00000 -0.00001 -0.00001 2.80871 R23 2.64853 -0.00000 -0.00000 0.00000 0.00000 2.64854 R24 2.64333 0.00000 0.00000 -0.00001 -0.00000 2.64332 R25 2.62665 -0.00000 0.00000 -0.00000 -0.00000 2.62665 R26 2.04580 -0.00000 0.00000 0.00000 0.00000 2.04580 R27 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R28 2.62528 -0.00000 0.00000 -0.00000 -0.00000 2.62528 R29 2.05921 -0.00000 0.00000 -0.00000 -0.00000 2.05921 R30 2.59179 0.00000 -0.00000 0.00001 0.00001 2.59180 R31 2.61123 0.00000 -0.00000 0.00001 0.00001 2.61124 R32 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R33 2.66360 -0.00000 -0.00000 0.00000 0.00000 2.66360 R34 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R35 2.78825 0.00000 -0.00000 0.00000 0.00000 2.78826 R36 2.65559 0.00000 -0.00000 0.00001 0.00000 2.65560 R37 2.65712 -0.00000 -0.00000 0.00000 0.00000 2.65712 R38 2.62462 0.00000 0.00000 -0.00001 -0.00000 2.62461 R39 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R40 2.65506 0.00000 -0.00000 0.00000 -0.00000 2.65506 R41 2.04834 -0.00000 -0.00000 0.00000 0.00000 2.04834 R42 2.65683 -0.00000 0.00000 -0.00000 -0.00000 2.65683 R43 2.70759 -0.00000 -0.00000 0.00000 0.00000 2.70759 R44 2.62248 0.00000 0.00000 -0.00000 -0.00000 2.62248 R45 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04870 R46 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A1 1.55060 0.00000 -0.00000 0.00001 0.00001 1.55061 A2 1.90999 -0.00000 -0.00000 -0.00000 -0.00000 1.90999 A3 1.78926 0.00000 0.00000 -0.00000 -0.00000 1.78926 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91156 -0.00000 -0.00000 0.00000 0.00000 1.91156 A6 2.11347 0.00000 -0.00000 0.00001 0.00001 2.11348 A7 2.25786 -0.00000 0.00000 -0.00001 -0.00001 2.25785 A8 1.96354 0.00000 -0.00000 0.00000 0.00000 1.96355 A9 2.01086 -0.00000 -0.00000 0.00001 0.00000 2.01086 A10 2.15054 0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12176 A12 1.92757 -0.00000 -0.00000 0.00000 0.00000 1.92757 A13 2.21434 -0.00000 0.00000 -0.00002 -0.00001 2.21432 A14 2.14128 0.00000 -0.00000 0.00001 0.00001 2.14130 A15 1.96579 0.00000 -0.00000 0.00001 0.00001 1.96580 A16 1.87680 -0.00000 -0.00000 0.00001 0.00001 1.87681 A17 1.90424 -0.00000 0.00000 -0.00001 -0.00001 1.90423 A18 1.91823 -0.00000 0.00000 -0.00001 -0.00000 1.91823 A19 1.88431 0.00000 0.00000 -0.00001 -0.00000 1.88431 A20 1.91428 0.00000 -0.00000 0.00001 0.00000 1.91428 A21 1.83057 -0.00000 -0.00000 0.00002 0.00001 1.83058 A22 1.95443 0.00000 0.00000 -0.00000 -0.00000 1.95443 A23 1.95485 -0.00000 -0.00000 -0.00000 -0.00000 1.95485 A24 1.93605 0.00000 0.00000 0.00000 0.00000 1.93606 A25 1.92257 0.00000 0.00000 -0.00001 -0.00000 1.92257 A26 1.86660 0.00000 0.00000 -0.00001 -0.00001 1.86660 A27 2.09738 -0.00000 0.00000 -0.00001 -0.00001 2.09737 A28 2.12964 0.00000 0.00000 -0.00000 0.00000 2.12964 A29 2.05511 0.00000 -0.00000 0.00001 0.00001 2.05513 A30 2.07303 0.00000 0.00000 -0.00001 -0.00001 2.07302 A31 2.13563 -0.00000 -0.00000 0.00002 0.00002 2.13565 A32 2.07343 -0.00000 0.00000 -0.00001 -0.00001 2.07342 A33 2.06196 -0.00000 0.00000 -0.00001 -0.00000 2.06195 A34 2.08776 0.00000 0.00000 -0.00000 -0.00000 2.08775 A35 2.13259 -0.00000 -0.00000 0.00001 0.00001 2.13259 A36 2.07656 -0.00000 0.00000 -0.00001 -0.00001 2.07656 A37 2.06290 0.00000 -0.00000 0.00002 0.00001 2.06292 A38 2.14275 -0.00000 0.00000 -0.00001 -0.00001 2.14274 A39 2.06877 0.00000 -0.00000 0.00001 0.00001 2.06878 A40 2.04268 0.00000 -0.00000 0.00002 0.00001 2.04269 A41 2.08231 -0.00000 -0.00000 0.00000 0.00000 2.08231 A42 2.15757 -0.00000 0.00000 -0.00002 -0.00001 2.15755 A43 2.23702 -0.00000 -0.00000 -0.00000 -0.00000 2.23702 A44 2.03562 0.00000 -0.00000 0.00001 0.00001 2.03563 A45 2.01054 0.00000 0.00000 -0.00001 -0.00001 2.01053 A46 1.96174 -0.00000 0.00000 -0.00000 -0.00000 1.96174 A47 2.19348 -0.00000 -0.00000 0.00001 0.00001 2.19348 A48 2.12691 0.00000 0.00000 -0.00000 -0.00000 2.12691 A49 1.95387 -0.00000 0.00000 -0.00001 -0.00001 1.95386 A50 2.09850 -0.00000 -0.00000 0.00000 0.00000 2.09850 A51 2.23080 0.00000 -0.00000 0.00001 0.00001 2.23081 A52 1.99498 -0.00000 0.00000 -0.00000 -0.00000 1.99497 A53 2.10106 -0.00000 0.00000 -0.00000 -0.00000 2.10105 A54 2.18712 0.00000 -0.00000 0.00001 0.00001 2.18713 A55 2.12185 0.00000 -0.00000 0.00000 0.00000 2.12185 A56 2.08326 -0.00000 -0.00000 0.00000 0.00000 2.08326 A57 2.07808 -0.00000 0.00000 -0.00001 -0.00000 2.07807 A58 2.10622 0.00000 -0.00000 0.00000 0.00000 2.10623 A59 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A60 2.06848 -0.00000 0.00000 -0.00000 -0.00000 2.06848 A61 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A62 2.09806 0.00000 -0.00000 0.00000 0.00000 2.09806 A63 2.09455 0.00000 -0.00000 0.00000 0.00000 2.09455 A64 2.09448 -0.00000 -0.00000 -0.00000 -0.00000 2.09448 A65 2.09389 0.00000 -0.00000 0.00000 0.00000 2.09389 A66 2.09482 -0.00000 0.00000 -0.00000 -0.00000 2.09481 A67 2.09004 0.00000 -0.00000 0.00000 0.00000 2.09004 A68 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A69 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10697 0.00000 0.00000 -0.00000 0.00000 2.10697 A71 2.08053 -0.00000 -0.00000 0.00000 0.00000 2.08053 A72 2.09568 -0.00000 0.00000 -0.00000 -0.00000 2.09568 A73 3.14205 -0.00000 -0.00000 0.00000 -0.00000 3.14205 A74 3.14138 -0.00000 -0.00001 -0.00003 -0.00004 3.14134 D1 -0.00688 -0.00000 -0.00002 -0.00004 -0.00006 -0.00694 D2 3.08587 -0.00000 -0.00001 -0.00002 -0.00003 3.08584 D3 0.00166 0.00000 0.00002 0.00004 0.00006 0.00172 D4 3.13734 0.00000 0.00000 0.00004 0.00004 3.13738 D5 -2.91266 -0.00000 -0.00000 0.00003 0.00002 -2.91264 D6 -0.81151 0.00000 -0.00000 0.00004 0.00003 -0.81148 D7 1.28540 -0.00000 -0.00000 0.00002 0.00002 1.28542 D8 0.00196 0.00000 0.00002 0.00005 0.00006 0.00202 D9 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D10 -0.00396 -0.00000 -0.00000 -0.00003 -0.00003 -0.00399 D11 3.13796 -0.00000 -0.00001 -0.00001 -0.00001 3.13795 D12 -0.00324 0.00000 0.00002 0.00002 0.00004 -0.00320 D13 -3.12112 0.00000 0.00001 0.00005 0.00006 -3.12106 D14 0.00078 -0.00000 -0.00002 -0.00004 -0.00007 0.00071 D15 -3.13351 -0.00000 -0.00000 0.00000 -0.00000 -3.13351 D16 0.00477 -0.00000 -0.00001 0.00000 -0.00001 0.00477 D17 -3.13713 -0.00000 -0.00001 -0.00002 -0.00002 -3.13716 D18 3.12010 -0.00000 0.00000 -0.00003 -0.00003 3.12008 D19 -0.02180 -0.00000 0.00000 -0.00004 -0.00004 -0.02184 D20 1.78839 -0.00000 0.00002 -0.00012 -0.00010 1.78829 D21 -0.32760 -0.00000 0.00002 -0.00013 -0.00011 -0.32770 D22 -2.40269 0.00000 0.00002 -0.00013 -0.00011 -2.40280 D23 -1.32429 -0.00000 0.00000 -0.00009 -0.00009 -1.32438 D24 2.84290 -0.00000 0.00001 -0.00010 -0.00009 2.84282 D25 0.76781 -0.00000 0.00001 -0.00010 -0.00009 0.76772 D26 0.01043 0.00000 0.00001 0.00002 0.00003 0.01046 D27 -3.08446 0.00000 0.00001 0.00001 0.00001 -3.08445 D28 -0.00933 0.00000 0.00000 0.00001 0.00001 -0.00932 D29 3.14059 -0.00000 -0.00000 -0.00001 -0.00001 3.14058 D30 1.13048 0.00000 0.00003 0.00000 0.00003 1.13051 D31 -0.98281 0.00000 0.00003 -0.00001 0.00002 -0.98279 D32 -3.04610 -0.00000 0.00002 0.00001 0.00003 -3.04607 D33 -3.06050 0.00000 0.00002 0.00002 0.00004 -3.06046 D34 1.10940 0.00000 0.00002 0.00001 0.00003 1.10943 D35 -0.95389 -0.00000 0.00002 0.00002 0.00004 -0.95385 D36 -0.97310 0.00000 0.00002 0.00002 0.00004 -0.97306 D37 -3.08639 0.00000 0.00002 0.00001 0.00003 -3.08636 D38 1.13350 -0.00000 0.00002 0.00002 0.00004 1.13354 D39 -0.03709 -0.00000 -0.00000 0.00000 -0.00000 -0.03709 D40 -3.12836 -0.00000 0.00000 -0.00004 -0.00004 -3.12840 D41 2.00150 -0.00000 -0.00001 0.00002 0.00001 2.00151 D42 -1.08978 -0.00000 -0.00000 -0.00002 -0.00002 -1.08980 D43 -2.18476 0.00000 -0.00000 0.00001 0.00001 -2.18475 D44 1.00715 0.00000 0.00000 -0.00003 -0.00003 1.00712 D45 0.12867 -0.00000 -0.00000 -0.00007 -0.00007 0.12860 D46 -3.01548 -0.00000 -0.00000 -0.00004 -0.00004 -3.01552 D47 -1.90157 -0.00000 0.00001 -0.00009 -0.00008 -1.90165 D48 1.23747 0.00000 0.00000 -0.00005 -0.00005 1.23742 D49 2.27608 -0.00000 0.00000 -0.00008 -0.00008 2.27600 D50 -0.86807 -0.00000 -0.00000 -0.00004 -0.00005 -0.86812 D51 -3.11235 -0.00000 0.00000 -0.00002 -0.00002 -3.11237 D52 -0.02162 -0.00000 0.00001 -0.00005 -0.00004 -0.02167 D53 -0.01896 0.00000 -0.00000 0.00002 0.00001 -0.01895 D54 3.07177 0.00000 0.00000 -0.00002 -0.00001 3.07175 D55 0.04712 0.00000 0.00000 0.00000 0.00000 0.04712 D56 -3.13300 -0.00000 -0.00001 0.00004 0.00003 -3.13297 D57 -3.04533 0.00000 0.00001 -0.00004 -0.00003 -3.04535 D58 0.05775 -0.00000 -0.00000 0.00000 0.00000 0.05775 D59 -3.14091 -0.00000 -0.00001 0.00002 0.00002 -3.14090 D60 -0.04478 -0.00000 0.00000 -0.00002 -0.00001 -0.04480 D61 0.04971 0.00000 -0.00001 0.00006 0.00004 0.04975 D62 -3.13735 0.00000 -0.00000 0.00001 0.00001 -3.13734 D63 -3.11536 -0.00000 0.00001 -0.00005 -0.00003 -3.11539 D64 0.07227 -0.00000 0.00000 -0.00001 -0.00001 0.07226 D65 0.07235 -0.00000 0.00000 -0.00000 -0.00000 0.07234 D66 -3.02321 -0.00000 -0.00001 0.00003 0.00002 -3.02319 D67 -0.03393 0.00000 -0.00001 0.00002 0.00002 -0.03391 D68 3.05941 0.00000 0.00000 -0.00001 -0.00000 3.05940 D69 3.07142 -0.00000 -0.00001 0.00002 0.00001 3.07143 D70 -0.03083 0.00000 0.00001 -0.00002 -0.00002 -0.03085 D71 0.06388 -0.00000 -0.00002 0.00003 0.00002 0.06390 D72 -3.13088 0.00000 -0.00001 0.00005 0.00004 -3.13083 D73 -3.07518 -0.00000 -0.00001 -0.00000 -0.00001 -3.07520 D74 0.01324 -0.00000 -0.00000 0.00002 0.00001 0.01325 D75 0.00392 -0.00000 -0.00002 -0.00004 -0.00006 0.00386 D76 3.13671 -0.00000 -0.00001 -0.00002 -0.00003 3.13667 D77 -3.13120 -0.00000 0.00000 -0.00004 -0.00004 -3.13124 D78 0.00159 0.00000 0.00001 -0.00002 -0.00001 0.00157 D79 -3.08661 -0.00000 0.00003 -0.00021 -0.00018 -3.08679 D80 0.05493 -0.00000 0.00003 -0.00021 -0.00018 0.05475 D81 0.06429 -0.00000 0.00002 -0.00023 -0.00021 0.06408 D82 -3.07736 -0.00000 0.00002 -0.00023 -0.00021 -3.07757 D83 -3.13945 -0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D84 0.00677 -0.00000 0.00000 -0.00002 -0.00001 0.00675 D85 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13477 -0.00000 0.00000 -0.00002 -0.00002 -3.13478 D87 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D88 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D89 -0.00206 0.00000 -0.00000 0.00000 0.00000 -0.00206 D90 3.14074 0.00000 -0.00000 0.00000 0.00000 3.14074 D91 -0.00072 -0.00000 -0.00000 0.00000 0.00000 -0.00072 D92 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D93 3.13635 0.00000 -0.00000 0.00002 0.00002 3.13637 D94 -0.00375 0.00000 -0.00000 0.00001 0.00001 -0.00374 D95 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D96 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D97 3.13918 0.00000 -0.00000 0.00000 0.00000 3.13918 D98 -0.00200 0.00000 -0.00000 0.00000 0.00000 -0.00200 D99 0.00107 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D100 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D101 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D102 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D103 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000879 0.000006 NO RMS Displacement 0.000156 0.000004 NO Predicted change in Energy=-1.714007D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173654 5.334904 7.728979 2 9 0 -0.348138 7.452066 1.362497 3 9 0 2.901441 10.173067 4.809243 4 8 0 2.666780 5.923015 5.013779 5 1 0 1.718552 5.727251 4.967894 6 7 0 5.257665 6.047768 1.671175 7 7 0 4.961096 8.128502 2.530617 8 7 0 4.755911 7.179081 3.488105 9 7 0 1.851424 7.721804 8.753988 10 7 0 -0.046994 9.149322 16.001420 11 6 0 5.257937 7.397327 1.467302 12 6 0 4.934524 5.950994 2.952182 13 6 0 4.374490 7.546892 4.837689 14 6 0 2.854926 7.325763 5.113471 15 6 0 1.976388 8.111811 4.076085 16 6 0 1.169075 7.415730 3.166115 17 6 0 0.430264 8.139421 2.237445 18 6 0 0.425634 9.537437 2.215771 19 6 0 1.250683 10.226942 3.095465 20 6 0 2.010451 9.506998 3.981750 21 6 0 2.498768 7.841011 6.461352 22 6 0 2.166774 7.118549 7.591492 23 6 0 1.759081 5.493493 9.362478 24 6 0 1.629308 6.844073 9.744350 25 6 0 1.271796 7.317891 11.095176 26 6 0 1.097491 6.424728 12.166012 27 6 0 0.758449 6.890932 13.429620 28 6 0 0.588223 8.269245 13.642455 29 6 0 0.762153 9.171698 12.578512 30 6 0 1.100741 8.695339 11.319817 31 6 0 0.237847 8.754590 14.944215 32 1 0 5.488908 7.852415 0.513770 33 1 0 4.820041 5.042711 3.524618 34 1 0 1.135732 6.334241 3.130429 35 1 0 -0.261506 10.039548 1.535230 36 1 0 2.498287 8.917985 6.585413 37 1 0 1.620943 4.614930 9.976710 38 1 0 1.228526 5.357983 12.026029 39 1 0 0.626564 6.195300 14.250360 40 1 0 0.631131 10.235142 12.743566 41 1 0 1.235324 9.385903 10.496206 42 1 0 4.626872 8.595249 4.975117 43 1 0 4.937783 6.936945 5.547097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167559 0.000000 3 F 5.697575 5.462936 0.000000 4 O 2.821588 4.975901 4.261437 0.000000 5 H 2.825711 4.499454 4.603225 0.969312 0.000000 6 N 6.834931 5.787259 5.693624 4.230987 4.847309 7 N 6.526637 5.478141 3.689792 4.036602 4.713854 8 N 5.296608 5.535707 3.761439 2.875735 3.677382 9 N 2.617588 7.716539 4.761537 4.229611 4.281402 10 N 9.376265 14.740062 11.619215 11.768682 11.686164 11 C 7.278391 5.607322 4.942305 4.633053 5.250765 12 C 5.551554 5.717240 5.040635 3.064902 3.802056 13 C 4.253954 5.864227 3.011226 2.363103 3.222119 14 C 3.356863 4.934104 2.863889 1.418816 1.966666 15 C 4.592794 3.633490 2.375293 2.479262 2.558892 16 C 5.114562 2.357179 3.647447 2.808056 2.529683 17 C 6.407938 1.357903 4.105676 4.197914 3.864402 18 C 7.149288 2.382346 3.641393 5.090739 4.874765 19 C 6.800982 3.641338 2.380113 4.920268 4.896132 20 C 5.610234 4.079972 1.386454 3.786922 3.917163 21 C 2.827216 5.852733 2.886190 2.408818 2.703171 22 C 1.788949 6.725801 4.196514 2.885119 3.003311 23 C 1.692732 8.501534 6.628375 4.463137 4.400984 24 C 2.575971 8.633389 6.087348 4.929808 4.906097 25 C 4.009597 9.867483 7.093710 6.393359 6.346125 26 C 4.693944 10.948115 8.451410 7.339539 7.258450 27 C 6.076293 12.130741 9.469727 8.683604 8.595159 28 C 6.789194 12.342688 9.327441 9.180373 9.109742 29 C 6.342815 11.401267 8.120396 8.450251 8.408355 30 C 5.033665 10.138698 6.914750 7.064303 7.038335 31 C 8.215914 13.656611 10.574709 10.608068 10.530159 32 H 8.329947 5.911999 5.525532 5.651289 6.210566 33 H 4.976484 6.098347 5.625997 2.762077 3.488678 34 H 4.818985 2.564564 4.546728 2.461752 2.020988 35 H 8.150227 2.594688 4.554253 6.133596 5.856596 36 H 3.775129 6.126166 2.211910 3.386483 3.661303 37 H 2.424076 9.280695 7.696446 5.237895 5.131766 38 H 4.399823 10.980982 8.835479 7.180494 7.084755 39 H 6.757379 12.985627 10.494398 9.463141 9.358188 40 H 7.178983 11.757262 8.252978 9.082286 9.053433 41 H 4.994857 9.469515 5.978053 6.640607 6.646915 42 H 4.922589 6.253688 2.343957 3.314255 4.084579 43 H 3.868792 6.761449 3.894048 2.543607 3.487446 6 7 8 9 10 6 N 0.000000 7 N 2.270694 0.000000 8 N 2.198377 1.363923 0.000000 9 N 8.035615 6.968918 6.038222 0.000000 10 N 15.592144 14.407831 13.547428 7.626734 0.000000 11 C 1.364871 1.324149 2.093634 8.050180 15.570882 12 C 1.324675 2.218100 1.351781 6.804574 14.329251 13 C 3.613057 2.450502 1.449877 4.661959 12.113885 14 C 4.388147 3.428044 2.505410 3.797002 11.414637 15 C 4.561869 3.361135 2.990227 4.695795 12.140186 16 C 4.563193 3.910412 3.609027 5.637695 13.008813 17 C 5.291452 4.540319 4.604088 6.682771 13.809224 18 C 5.985223 4.759688 5.092345 6.933807 13.799208 19 C 5.962382 4.299961 4.661572 6.217353 13.015717 20 C 5.277255 3.565437 3.633240 5.097691 12.199733 21 C 5.811456 4.647191 3.791180 2.385256 9.960195 22 C 6.763899 5.868620 4.852328 1.347130 8.930381 23 C 8.467789 7.991903 6.806648 2.311744 7.791183 24 C 8.886801 8.049132 7.002035 1.341851 6.875688 25 C 10.310778 9.360539 8.368145 2.445460 5.400424 26 C 11.295608 10.520035 9.447707 3.727296 4.841860 27 C 12.618039 11.746578 10.718977 4.873036 3.516137 28 C 13.040330 11.942143 11.030364 5.078630 2.596681 29 C 12.204039 10.939817 10.127000 4.232693 3.517317 30 C 10.834479 9.616324 8.774681 2.845131 4.841570 31 C 14.446420 13.296560 12.415217 6.479907 1.163885 32 H 2.156342 2.102969 3.136452 9.008304 16.498348 33 H 2.153347 3.245003 2.137644 6.583049 14.007957 34 H 4.381988 4.267617 3.734620 5.836263 13.228225 35 H 6.812785 5.649642 6.096759 7.870633 14.495143 36 H 6.324717 4.809375 4.208797 2.559687 9.756698 37 H 9.179362 8.885163 7.648849 3.346765 7.722684 38 H 11.132509 10.572167 9.415678 4.084349 5.639587 39 H 13.405400 12.644280 11.569160 5.834432 3.499449 40 H 12.709712 11.291185 10.583803 4.870597 3.500353 41 H 10.256878 8.883302 8.147274 2.486790 5.657534 42 H 4.219431 2.511004 2.057520 4.769264 11.988802 43 H 3.989453 3.243379 2.081143 4.519488 11.791331 11 12 13 14 15 11 C 0.000000 12 C 2.097937 0.000000 13 C 3.487456 2.532916 0.000000 14 C 4.367394 3.299377 1.560138 0.000000 15 C 4.252622 3.831821 2.578772 1.570309 0.000000 16 C 4.427764 4.045964 3.617464 2.577282 1.401546 17 C 4.944719 5.058499 4.761226 3.848707 2.402469 18 C 5.337736 5.808180 5.141029 4.380597 2.810341 19 C 5.168725 5.645790 4.469472 3.881080 2.441729 20 C 4.617285 4.717560 3.187997 2.598406 1.398787 21 C 5.722796 4.671118 2.498223 1.486308 2.456768 22 C 6.865763 5.526917 3.555407 2.580131 3.657992 23 C 8.843098 7.168308 5.615205 4.755223 5.903284 24 C 9.054422 7.606286 5.666154 4.814479 5.818664 25 C 10.420728 9.032847 6.988225 6.187661 7.098901 26 C 11.520315 9.992092 8.105696 7.323850 8.310574 27 C 12.790577 11.318118 9.344909 8.587353 9.511180 28 C 13.069079 11.770580 9.611531 8.875340 9.667845 29 C 12.116908 10.974873 8.695362 7.969568 8.653843 30 C 10.772147 9.604511 7.352166 6.593302 7.319762 31 C 14.445437 13.180583 10.986912 10.272983 11.025060 32 H 1.081517 3.141433 4.475662 5.326583 5.009508 33 H 3.157295 1.079707 2.862445 3.405651 4.220172 34 H 4.570417 3.822233 3.856788 2.805566 2.181909 35 H 6.119657 6.761860 6.213857 5.466314 3.896188 36 H 6.010252 5.285703 2.907675 2.197493 2.686824 37 H 9.663305 7.880918 6.525945 5.702843 6.868180 38 H 11.483979 9.819408 8.146205 7.368907 8.446566 39 H 13.649214 12.094090 10.221161 9.472395 10.440829 40 H 12.514578 11.521472 9.151083 8.463338 9.024604 41 H 10.082507 9.077167 6.727194 5.986745 6.587142 42 H 3.760057 3.343501 1.087031 2.184154 2.840252 43 H 4.118152 2.775913 1.092060 2.162754 3.509138 16 17 18 19 20 16 C 0.000000 17 C 1.389963 0.000000 18 C 2.440799 1.398192 0.000000 19 C 2.813283 2.401463 1.389238 0.000000 20 C 2.397201 2.722105 2.373026 1.371521 0.000000 21 C 3.578762 4.712658 5.020030 4.310403 3.026944 22 C 4.546173 5.720443 6.146623 5.542165 4.331208 23 C 6.514447 7.715749 8.319074 7.870163 6.717413 24 C 6.619047 7.711631 8.085948 7.469594 6.359559 25 C 7.930330 8.935462 9.191638 8.512249 7.479213 26 C 9.054577 10.097614 10.447376 9.836418 8.792953 27 C 10.285114 11.266375 11.526716 10.870419 9.882993 28 C 10.527088 11.406843 11.497994 10.747578 9.842967 29 C 9.583435 10.397760 10.374653 9.554077 8.693388 30 C 8.253782 9.124038 9.167800 8.367093 7.438655 31 C 11.890474 12.723108 12.753878 11.982760 11.130314 32 H 5.087887 5.351944 5.601147 5.501462 5.183068 33 H 4.369130 5.524180 6.420783 6.308783 5.294584 34 H 1.082592 2.133959 3.406069 3.894555 3.399451 35 H 3.404522 2.140592 1.089685 2.180863 3.380956 36 H 3.964237 4.877264 4.875796 3.930601 2.713666 37 H 7.377863 8.586965 9.267795 8.887255 7.747489 38 H 9.095930 10.207350 10.693626 10.171638 9.084941 39 H 11.164419 12.170795 12.491661 11.877514 10.877813 40 H 9.998302 10.714988 10.552891 9.667976 8.899558 41 H 7.590534 8.391005 8.321308 7.448392 6.561526 42 H 4.076777 5.031316 5.113913 4.194540 2.943419 43 H 4.483467 5.719919 6.182215 5.516275 4.198185 21 22 23 24 25 21 C 0.000000 22 C 1.381807 0.000000 23 C 3.804539 2.437911 0.000000 24 C 3.539481 2.235845 1.409516 0.000000 25 C 4.821975 3.621674 2.562833 1.475482 0.000000 26 C 6.042565 4.748788 3.027326 2.514583 1.405281 27 C 7.244869 6.009902 4.415399 3.787058 2.428055 28 C 7.443240 6.358465 5.233919 4.279041 2.803744 29 C 6.496631 5.573038 4.986575 3.768590 2.428297 30 C 5.127284 4.186060 3.810040 2.487702 1.406089 31 C 8.826402 7.775598 6.641137 5.711815 4.236539 32 H 6.656936 7.852980 9.888163 10.055689 11.403328 33 H 4.673670 5.280946 6.607064 7.218778 8.664861 34 H 3.901702 4.645350 6.319325 6.651880 8.026411 35 H 6.059650 7.148923 9.274438 9.009766 10.057385 36 H 1.084096 2.088077 4.470533 3.877514 4.939892 37 H 4.851383 3.500757 1.080849 2.241236 2.945991 38 H 6.224514 4.862614 2.719256 2.752299 2.170161 39 H 8.178151 6.896749 5.066213 4.661601 3.410531 40 H 6.977546 6.214115 5.931885 4.635839 3.411451 41 H 4.501448 3.800771 4.087849 2.679815 2.153316 42 H 2.703071 3.883058 6.090489 5.898948 7.095301 43 H 2.757171 3.448336 5.171541 5.345238 6.660762 26 27 28 29 30 26 C 0.000000 27 C 1.388885 0.000000 28 C 2.416915 1.404999 0.000000 29 C 2.797937 2.434397 1.405933 0.000000 30 C 2.423166 2.797198 2.416378 1.387759 0.000000 31 C 3.726346 2.457284 1.432795 2.458745 3.726172 32 H 12.533858 13.788433 14.019731 13.024620 11.693468 33 H 9.510050 10.863771 11.431948 10.746534 9.377633 34 H 9.036118 10.321124 10.702650 9.872032 8.523033 35 H 11.310496 12.346279 12.265436 11.124528 9.969993 36 H 6.270698 7.347050 7.339690 6.244659 4.941385 37 H 2.888324 4.224532 5.278088 5.317050 4.327156 38 H 1.083841 2.130956 3.390910 3.881645 3.413651 39 H 2.149166 1.083933 2.161543 3.416490 3.881124 40 H 3.882050 3.416229 2.162081 1.084123 2.149090 41 H 3.402324 3.880362 3.400669 2.146107 1.083202 42 H 8.299197 9.452408 9.567639 8.548682 7.259396 43 H 7.669436 8.922058 9.285931 8.477665 7.151163 31 32 33 34 35 31 C 0.000000 32 H 15.382630 0.000000 33 H 12.852305 4.172173 0.000000 34 H 12.092553 5.301123 3.923973 0.000000 35 H 13.479664 6.236521 7.399200 4.269220 0.000000 36 H 8.660592 6.851577 5.456808 4.524291 5.863336 37 H 6.612552 10.723325 7.214341 7.075523 10.209245 38 H 4.586306 12.526179 9.234304 8.949491 11.584218 39 H 2.680020 14.665685 11.573903 11.132449 13.313205 40 H 2.681336 13.373231 11.379688 10.386726 11.245526 41 H 4.601989 10.958722 8.961950 7.973533 9.108614 42 H 10.893661 4.604186 3.842107 4.550065 6.149395 43 H 10.662976 5.145504 2.773518 4.545232 7.263183 36 37 38 39 40 36 H 0.000000 37 H 5.548595 0.000000 38 H 6.624667 2.214910 0.000000 39 H 8.346722 4.663736 2.451755 0.000000 40 H 6.568411 6.342082 4.965725 4.311702 0.000000 41 H 4.136221 4.814640 4.308659 4.964293 2.477274 42 H 2.688510 7.063602 8.470183 10.382309 8.888419 43 H 3.309647 6.001221 7.630745 9.740812 9.011910 41 42 43 41 H 0.000000 42 H 6.527645 0.000000 43 H 6.648254 1.781517 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100260 0.0578067 0.0546116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7374732717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.000135 -0.000086 0.000049 Rot= 1.000000 0.000002 -0.000000 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2511 1765. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271579 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000000228 -0.000001591 0.000001693 2 9 -0.000000325 0.000002174 -0.000001013 3 9 0.000004048 0.000001985 0.000000583 4 8 -0.000003609 0.000000781 -0.000001236 5 1 0.000002510 0.000001681 -0.000000450 6 7 -0.000003848 0.000000307 0.000001375 7 7 -0.000000747 -0.000001950 -0.000001518 8 7 -0.000002192 -0.000001688 0.000001163 9 7 0.000000294 -0.000000116 -0.000000074 10 7 0.000002178 0.000000116 0.000003308 11 6 0.000001372 0.000001850 -0.000003426 12 6 -0.000000021 -0.000002009 -0.000000064 13 6 -0.000000654 -0.000003632 -0.000001285 14 6 0.000002384 0.000000383 -0.000000776 15 6 -0.000001544 -0.000000949 0.000000065 16 6 0.000001218 0.000004166 -0.000001178 17 6 -0.000002744 0.000000290 0.000000553 18 6 0.000001357 0.000004479 0.000002519 19 6 0.000003574 0.000001447 0.000001217 20 6 -0.000004453 0.000000068 -0.000001484 21 6 -0.000002390 0.000000326 0.000002865 22 6 -0.000002012 0.000000039 0.000001035 23 6 -0.000001176 0.000002661 -0.000001317 24 6 0.000000875 -0.000002002 -0.000002271 25 6 0.000000242 -0.000000733 0.000001279 26 6 -0.000000126 -0.000001038 -0.000002987 27 6 0.000000044 -0.000001214 0.000002255 28 6 0.000001472 0.000000073 0.000002372 29 6 0.000001318 0.000001194 0.000000791 30 6 0.000002128 -0.000001864 -0.000000212 31 6 0.000000840 -0.000002270 -0.000003602 32 1 -0.000000539 -0.000000063 -0.000000169 33 1 -0.000001993 -0.000000455 -0.000000026 34 1 -0.000000659 0.000001911 0.000001495 35 1 0.000001213 0.000001540 0.000000632 36 1 0.000001289 -0.000000928 -0.000000113 37 1 -0.000001183 -0.000000578 -0.000001412 38 1 -0.000001417 0.000000057 -0.000000229 39 1 0.000000045 -0.000000161 -0.000000850 40 1 0.000002477 -0.000001224 0.000000654 41 1 0.000001474 -0.000000365 0.000000335 42 1 0.000000664 -0.000001839 0.000000239 43 1 -0.000001156 -0.000000861 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004479 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003968 RMS 0.000000948 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.79D-09 DEPred=-1.71D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.51D-04 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00263 0.00796 0.00963 0.01095 Eigenvalues --- 0.01151 0.01465 0.01495 0.01602 0.01732 Eigenvalues --- 0.01747 0.01763 0.01944 0.02013 0.02018 Eigenvalues --- 0.02019 0.02083 0.02087 0.02120 0.02128 Eigenvalues --- 0.02129 0.02150 0.02161 0.02165 0.02201 Eigenvalues --- 0.02229 0.02250 0.02347 0.02375 0.02441 Eigenvalues --- 0.02453 0.02523 0.03693 0.04301 0.04777 Eigenvalues --- 0.05481 0.06471 0.06561 0.06960 0.07643 Eigenvalues --- 0.07881 0.08273 0.09404 0.11927 0.12915 Eigenvalues --- 0.15701 0.15740 0.15950 0.16000 0.16001 Eigenvalues --- 0.16004 0.16007 0.16011 0.16077 0.16192 Eigenvalues --- 0.16477 0.18035 0.19899 0.21309 0.22035 Eigenvalues --- 0.22434 0.23001 0.23350 0.23693 0.23824 Eigenvalues --- 0.23893 0.24126 0.24225 0.24732 0.24981 Eigenvalues --- 0.25015 0.25111 0.25282 0.25770 0.25813 Eigenvalues --- 0.26507 0.28153 0.31201 0.32835 0.34099 Eigenvalues --- 0.34393 0.34640 0.35014 0.35136 0.35290 Eigenvalues --- 0.35379 0.35398 0.35525 0.35550 0.35710 Eigenvalues --- 0.35883 0.35957 0.36180 0.37051 0.38580 Eigenvalues --- 0.38909 0.39568 0.40698 0.41380 0.41902 Eigenvalues --- 0.42403 0.43502 0.44403 0.44730 0.44896 Eigenvalues --- 0.45343 0.46044 0.46125 0.46150 0.47737 Eigenvalues --- 0.48295 0.49727 0.50468 0.50785 0.51932 Eigenvalues --- 0.52426 0.53335 0.54241 0.54665 0.56532 Eigenvalues --- 0.59518 0.64693 1.26229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.86785725D-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= 2.44465646D-03 Quartic linear search produced a step of 0.00980. Iteration 1 RMS(Cart)= 0.00021550 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38062 0.00000 -0.00000 -0.00001 -0.00001 3.38061 R2 3.19880 -0.00000 0.00000 0.00000 0.00000 3.19880 R3 2.56607 0.00000 0.00000 0.00000 0.00000 2.56607 R4 2.62002 0.00000 -0.00000 -0.00001 -0.00001 2.62000 R5 1.83173 -0.00000 0.00000 -0.00000 -0.00000 1.83173 R6 2.68117 -0.00000 -0.00000 -0.00001 -0.00001 2.68116 R7 2.57923 0.00000 -0.00000 -0.00000 -0.00000 2.57923 R8 2.50327 0.00000 0.00000 0.00000 0.00000 2.50328 R9 2.57744 0.00000 -0.00000 -0.00000 -0.00000 2.57744 R10 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R11 2.55450 -0.00000 -0.00000 -0.00000 -0.00000 2.55449 R12 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R13 2.54571 -0.00000 0.00000 0.00000 0.00000 2.54571 R14 2.53573 -0.00000 0.00000 -0.00000 -0.00000 2.53573 R15 2.19942 0.00000 -0.00000 0.00000 0.00000 2.19943 R16 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R17 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94823 -0.00000 0.00000 0.00000 0.00000 2.94824 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R21 2.96745 0.00000 0.00000 0.00001 0.00001 2.96746 R22 2.80871 0.00000 -0.00000 -0.00000 -0.00000 2.80871 R23 2.64854 -0.00000 0.00000 -0.00000 -0.00000 2.64854 R24 2.64332 0.00000 -0.00000 -0.00000 -0.00000 2.64332 R25 2.62665 -0.00000 -0.00000 -0.00000 -0.00000 2.62665 R26 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R27 2.64220 0.00000 -0.00000 -0.00000 -0.00000 2.64220 R28 2.62528 0.00000 -0.00000 0.00000 0.00000 2.62528 R29 2.05921 -0.00000 -0.00000 -0.00000 -0.00000 2.05920 R30 2.59180 -0.00000 0.00000 0.00001 0.00001 2.59181 R31 2.61124 -0.00000 0.00000 0.00000 0.00000 2.61124 R32 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R33 2.66360 -0.00000 0.00000 0.00000 0.00000 2.66360 R34 2.04251 -0.00000 -0.00000 -0.00000 -0.00000 2.04251 R35 2.78826 0.00000 0.00000 0.00000 0.00000 2.78826 R36 2.65560 -0.00000 0.00000 0.00000 0.00000 2.65560 R37 2.65712 -0.00000 0.00000 -0.00000 -0.00000 2.65712 R38 2.62461 0.00000 -0.00000 -0.00000 -0.00000 2.62461 R39 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R40 2.65506 0.00000 -0.00000 0.00000 0.00000 2.65506 R41 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R42 2.65683 0.00000 -0.00000 -0.00000 -0.00000 2.65683 R43 2.70759 -0.00000 0.00000 -0.00000 -0.00000 2.70759 R44 2.62248 0.00000 -0.00000 0.00000 0.00000 2.62248 R45 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R46 2.04695 0.00000 -0.00000 -0.00000 -0.00000 2.04695 A1 1.55061 -0.00000 0.00000 0.00000 0.00000 1.55061 A2 1.90999 -0.00000 -0.00000 -0.00000 -0.00000 1.90998 A3 1.78926 0.00000 -0.00000 0.00000 0.00000 1.78926 A4 1.78552 0.00000 -0.00000 -0.00000 -0.00000 1.78552 A5 1.91156 0.00000 0.00000 0.00000 0.00000 1.91156 A6 2.11348 0.00000 0.00000 0.00001 0.00001 2.11349 A7 2.25785 -0.00000 -0.00000 -0.00001 -0.00001 2.25784 A8 1.96355 -0.00000 0.00000 -0.00000 -0.00000 1.96354 A9 2.01086 -0.00000 0.00000 -0.00000 -0.00000 2.01086 A10 2.15053 0.00000 -0.00000 0.00000 0.00000 2.15054 A11 2.12176 0.00000 -0.00000 -0.00000 -0.00000 2.12176 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.21432 0.00000 -0.00000 -0.00000 -0.00000 2.21432 A14 2.14130 -0.00000 0.00000 0.00001 0.00001 2.14130 A15 1.96580 -0.00000 0.00000 -0.00000 -0.00000 1.96580 A16 1.87681 0.00000 0.00000 0.00001 0.00001 1.87682 A17 1.90423 0.00000 -0.00000 -0.00001 -0.00001 1.90422 A18 1.91823 0.00000 -0.00000 -0.00000 -0.00000 1.91823 A19 1.88431 0.00000 -0.00000 -0.00000 -0.00000 1.88430 A20 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91429 A21 1.83058 -0.00000 0.00000 -0.00000 -0.00000 1.83058 A22 1.95443 -0.00000 -0.00000 0.00000 0.00000 1.95443 A23 1.95485 -0.00000 -0.00000 -0.00000 -0.00000 1.95485 A24 1.93606 0.00000 0.00000 0.00000 0.00000 1.93606 A25 1.92257 0.00000 -0.00000 0.00000 0.00000 1.92257 A26 1.86660 -0.00000 -0.00000 -0.00001 -0.00001 1.86659 A27 2.09737 -0.00000 -0.00000 -0.00001 -0.00001 2.09736 A28 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A29 2.05513 -0.00000 0.00000 0.00000 0.00001 2.05513 A30 2.07302 0.00000 -0.00000 -0.00000 -0.00000 2.07302 A31 2.13565 -0.00000 0.00000 0.00001 0.00001 2.13566 A32 2.07342 0.00000 -0.00000 -0.00001 -0.00001 2.07342 A33 2.06195 0.00000 -0.00000 -0.00000 -0.00000 2.06195 A34 2.08775 0.00000 -0.00000 0.00000 0.00000 2.08776 A35 2.13259 -0.00000 0.00000 0.00000 0.00000 2.13259 A36 2.07656 0.00000 -0.00000 -0.00000 -0.00000 2.07656 A37 2.06292 -0.00000 0.00000 0.00000 0.00000 2.06292 A38 2.14274 0.00000 -0.00000 -0.00000 -0.00000 2.14273 A39 2.06878 -0.00000 0.00000 0.00000 0.00000 2.06878 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04270 A41 2.08231 -0.00000 0.00000 0.00000 0.00000 2.08231 A42 2.15755 0.00000 -0.00000 -0.00001 -0.00001 2.15755 A43 2.23702 -0.00000 -0.00000 0.00000 0.00000 2.23702 A44 2.03563 -0.00000 0.00000 0.00000 0.00000 2.03563 A45 2.01053 0.00000 -0.00000 -0.00000 -0.00001 2.01053 A46 1.96174 0.00000 -0.00000 0.00000 0.00000 1.96174 A47 2.19348 0.00000 0.00000 0.00001 0.00001 2.19349 A48 2.12691 -0.00000 -0.00000 -0.00001 -0.00001 2.12690 A49 1.95386 0.00000 -0.00000 -0.00000 -0.00000 1.95386 A50 2.09850 -0.00000 0.00000 -0.00001 -0.00001 2.09849 A51 2.23081 0.00000 0.00000 0.00001 0.00001 2.23082 A52 1.99497 0.00000 -0.00000 -0.00000 -0.00000 1.99497 A53 2.10105 -0.00000 -0.00000 -0.00001 -0.00001 2.10105 A54 2.18713 0.00000 0.00000 0.00001 0.00001 2.18713 A55 2.12185 0.00000 0.00000 0.00001 0.00001 2.12185 A56 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A57 2.07807 0.00000 -0.00000 -0.00000 -0.00000 2.07807 A58 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A59 2.10847 0.00000 -0.00000 0.00000 0.00000 2.10847 A60 2.06848 -0.00000 -0.00000 -0.00000 -0.00000 2.06848 A61 2.09058 -0.00000 -0.00000 -0.00000 -0.00000 2.09058 A62 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A63 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A64 2.09448 -0.00000 -0.00000 -0.00000 -0.00000 2.09448 A65 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A66 2.09481 0.00000 -0.00000 0.00000 0.00000 2.09481 A67 2.09004 -0.00000 0.00000 0.00000 0.00000 2.09004 A68 2.09380 0.00000 -0.00000 -0.00000 -0.00000 2.09380 A69 2.09935 0.00000 -0.00000 -0.00000 -0.00000 2.09935 A70 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A71 2.08053 -0.00000 0.00000 -0.00000 -0.00000 2.08053 A72 2.09568 -0.00000 -0.00000 -0.00000 -0.00000 2.09568 A73 3.14205 -0.00000 -0.00000 -0.00000 -0.00000 3.14205 A74 3.14134 0.00000 -0.00000 0.00001 0.00001 3.14136 D1 -0.00694 0.00000 -0.00000 0.00002 0.00002 -0.00692 D2 3.08584 0.00000 -0.00000 0.00003 0.00003 3.08586 D3 0.00172 -0.00000 0.00000 -0.00002 -0.00001 0.00171 D4 3.13738 -0.00000 0.00000 0.00002 0.00002 3.13739 D5 -2.91264 0.00000 0.00000 0.00006 0.00006 -2.91258 D6 -0.81148 0.00000 0.00000 0.00007 0.00007 -0.81141 D7 1.28542 -0.00000 0.00000 0.00006 0.00006 1.28548 D8 0.00202 -0.00000 0.00000 -0.00002 -0.00002 0.00200 D9 3.13611 -0.00000 -0.00000 -0.00001 -0.00001 3.13610 D10 -0.00399 0.00000 -0.00000 0.00002 0.00002 -0.00397 D11 3.13795 0.00000 -0.00000 0.00001 0.00001 3.13796 D12 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D13 -3.12106 -0.00000 0.00000 0.00003 0.00003 -3.12104 D14 0.00071 0.00000 -0.00000 0.00002 0.00001 0.00073 D15 -3.13351 -0.00000 -0.00000 -0.00000 -0.00000 -3.13351 D16 0.00477 -0.00000 -0.00000 -0.00001 -0.00001 0.00475 D17 -3.13716 -0.00000 -0.00000 -0.00000 -0.00001 -3.13716 D18 3.12008 -0.00000 -0.00000 -0.00004 -0.00004 3.12003 D19 -0.02184 0.00000 -0.00000 -0.00004 -0.00004 -0.02188 D20 1.78829 -0.00000 -0.00000 -0.00013 -0.00013 1.78816 D21 -0.32770 -0.00000 -0.00000 -0.00013 -0.00013 -0.32784 D22 -2.40280 -0.00000 -0.00000 -0.00014 -0.00014 -2.40294 D23 -1.32438 -0.00000 -0.00000 -0.00009 -0.00010 -1.32447 D24 2.84282 -0.00000 -0.00000 -0.00010 -0.00010 2.84272 D25 0.76772 -0.00000 -0.00000 -0.00010 -0.00010 0.76762 D26 0.01046 -0.00000 0.00000 -0.00003 -0.00003 0.01043 D27 -3.08445 -0.00000 0.00000 -0.00003 -0.00003 -3.08448 D28 -0.00932 0.00000 0.00000 0.00001 0.00001 -0.00930 D29 3.14058 0.00000 -0.00000 0.00002 0.00002 3.14059 D30 1.13051 -0.00000 0.00000 0.00002 0.00002 1.13054 D31 -0.98279 0.00000 0.00000 0.00002 0.00002 -0.98277 D32 -3.04607 -0.00000 0.00000 0.00002 0.00002 -3.04605 D33 -3.06046 -0.00000 0.00000 0.00003 0.00003 -3.06043 D34 1.10943 0.00000 0.00000 0.00003 0.00003 1.10946 D35 -0.95385 -0.00000 0.00000 0.00003 0.00003 -0.95382 D36 -0.97306 -0.00000 0.00000 0.00003 0.00003 -0.97303 D37 -3.08636 0.00000 0.00000 0.00003 0.00003 -3.08633 D38 1.13354 -0.00000 0.00000 0.00003 0.00003 1.13358 D39 -0.03709 0.00000 -0.00000 -0.00001 -0.00001 -0.03710 D40 -3.12840 0.00000 -0.00000 -0.00001 -0.00001 -3.12841 D41 2.00151 -0.00000 0.00000 -0.00001 -0.00001 2.00150 D42 -1.08980 -0.00000 -0.00000 -0.00001 -0.00001 -1.08981 D43 -2.18475 0.00000 0.00000 -0.00001 -0.00001 -2.18476 D44 1.00712 0.00000 -0.00000 -0.00000 -0.00001 1.00712 D45 0.12860 -0.00000 -0.00000 -0.00006 -0.00006 0.12854 D46 -3.01552 -0.00000 -0.00000 -0.00004 -0.00004 -3.01556 D47 -1.90165 0.00000 -0.00000 -0.00006 -0.00006 -1.90171 D48 1.23742 0.00000 -0.00000 -0.00004 -0.00004 1.23738 D49 2.27600 -0.00000 -0.00000 -0.00006 -0.00006 2.27594 D50 -0.86812 -0.00000 -0.00000 -0.00004 -0.00004 -0.86816 D51 -3.11237 0.00000 -0.00000 -0.00000 -0.00000 -3.11237 D52 -0.02167 0.00000 -0.00000 -0.00002 -0.00002 -0.02169 D53 -0.01895 -0.00000 0.00000 -0.00001 -0.00001 -0.01895 D54 3.07175 0.00000 -0.00000 -0.00002 -0.00002 3.07173 D55 0.04712 0.00000 0.00000 0.00003 0.00003 0.04715 D56 -3.13297 -0.00000 0.00000 -0.00000 -0.00000 -3.13297 D57 -3.04535 0.00000 -0.00000 0.00004 0.00004 -3.04531 D58 0.05775 -0.00000 0.00000 0.00000 0.00000 0.05775 D59 -3.14090 -0.00000 0.00000 -0.00001 -0.00001 -3.14091 D60 -0.04480 0.00000 -0.00000 0.00001 0.00001 -0.04479 D61 0.04975 -0.00000 0.00000 0.00000 0.00000 0.04975 D62 -3.13734 0.00000 0.00000 0.00002 0.00002 -3.13732 D63 -3.11539 0.00000 -0.00000 0.00002 0.00002 -3.11538 D64 0.07226 0.00000 -0.00000 0.00000 0.00000 0.07226 D65 0.07234 0.00000 -0.00000 -0.00000 -0.00000 0.07234 D66 -3.02319 -0.00000 0.00000 -0.00001 -0.00001 -3.02320 D67 -0.03391 -0.00000 0.00000 -0.00001 -0.00001 -0.03392 D68 3.05940 0.00000 -0.00000 0.00001 0.00001 3.05941 D69 3.07143 -0.00000 0.00000 -0.00003 -0.00003 3.07140 D70 -0.03085 0.00000 -0.00000 0.00001 0.00001 -0.03084 D71 0.06390 0.00000 0.00000 0.00003 0.00003 0.06393 D72 -3.13083 0.00000 0.00000 0.00004 0.00004 -3.13080 D73 -3.07520 0.00000 -0.00000 0.00001 0.00001 -3.07519 D74 0.01325 0.00000 0.00000 0.00002 0.00002 0.01327 D75 0.00386 0.00000 -0.00000 0.00000 0.00000 0.00387 D76 3.13667 0.00000 -0.00000 0.00000 0.00000 3.13668 D77 -3.13124 -0.00000 -0.00000 -0.00003 -0.00003 -3.13127 D78 0.00157 -0.00000 -0.00000 -0.00003 -0.00003 0.00154 D79 -3.08679 -0.00000 -0.00000 -0.00028 -0.00028 -3.08707 D80 0.05475 -0.00000 -0.00000 -0.00027 -0.00027 0.05447 D81 0.06408 -0.00000 -0.00000 -0.00028 -0.00028 0.06380 D82 -3.07757 -0.00000 -0.00000 -0.00027 -0.00027 -3.07784 D83 -3.13945 -0.00000 -0.00000 0.00000 0.00000 -3.13945 D84 0.00675 -0.00000 -0.00000 -0.00002 -0.00002 0.00673 D85 0.00220 -0.00000 -0.00000 -0.00001 -0.00001 0.00219 D86 -3.13478 -0.00000 -0.00000 -0.00003 -0.00003 -3.13482 D87 3.13959 0.00000 -0.00000 -0.00000 -0.00000 3.13959 D88 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D89 -0.00206 0.00000 0.00000 0.00001 0.00001 -0.00205 D90 3.14074 0.00000 0.00000 0.00001 0.00001 3.14075 D91 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D93 3.13637 0.00000 0.00000 0.00003 0.00003 3.13639 D94 -0.00374 0.00000 0.00000 0.00002 0.00002 -0.00372 D95 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00092 D96 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D97 3.13918 0.00000 0.00000 0.00001 0.00001 3.13919 D98 -0.00200 -0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14094 0.00000 -0.00000 0.00000 0.00000 -3.14094 D102 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001298 0.000006 NO RMS Displacement 0.000215 0.000004 NO Predicted change in Energy=-9.524828D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173763 5.334890 7.729006 2 9 0 -0.348177 7.451924 1.362613 3 9 0 2.901418 10.173063 4.809226 4 8 0 2.666907 5.923006 5.013808 5 1 0 1.718687 5.727215 4.967897 6 7 0 5.257654 6.047870 1.671097 7 7 0 4.960915 8.128585 2.530527 8 7 0 4.755937 7.179156 3.488051 9 7 0 1.851508 7.721787 8.754005 10 7 0 -0.047110 9.149384 16.001362 11 6 0 5.257754 7.397425 1.467200 12 6 0 4.934655 5.951081 2.952141 13 6 0 4.374556 7.546932 4.837655 14 6 0 2.855006 7.325756 5.113489 15 6 0 1.976401 8.111774 4.076131 16 6 0 1.169091 7.415656 3.166187 17 6 0 0.430215 8.139315 2.237544 18 6 0 0.425525 9.537330 2.215869 19 6 0 1.250576 10.226870 3.095533 20 6 0 2.010405 9.506960 3.981798 21 6 0 2.498873 7.840996 6.461378 22 6 0 2.166875 7.118527 7.591515 23 6 0 1.759133 5.493477 9.362493 24 6 0 1.629355 6.844058 9.744361 25 6 0 1.271803 7.317887 11.095172 26 6 0 1.097126 6.424709 12.165937 27 6 0 0.758052 6.890929 13.429530 28 6 0 0.588162 8.269274 13.642424 29 6 0 0.762457 9.171741 12.578554 30 6 0 1.101075 8.695365 11.319872 31 6 0 0.237749 8.754638 14.944168 32 1 0 5.488582 7.852524 0.513638 33 1 0 4.820345 5.042792 3.524602 34 1 0 1.135802 6.334166 3.130483 35 1 0 -0.261653 10.039415 1.535348 36 1 0 2.498393 8.917968 6.585450 37 1 0 1.620996 4.614910 9.976718 38 1 0 1.227874 5.357936 12.025905 39 1 0 0.625877 6.195284 14.250212 40 1 0 0.631693 10.235210 12.743651 41 1 0 1.235939 9.385942 10.496318 42 1 0 4.626915 8.595292 4.975102 43 1 0 4.937890 6.936979 5.547025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167495 0.000000 3 F 5.697588 5.462931 0.000000 4 O 2.821590 4.975897 4.261436 0.000000 5 H 2.825727 4.499402 4.603215 0.969311 0.000000 6 N 6.834982 5.787216 5.693585 4.230989 4.847267 7 N 6.526648 5.477988 3.689701 4.036550 4.713745 8 N 5.296663 5.535691 3.761412 2.875742 3.677358 9 N 2.617585 7.716484 4.761548 4.229606 4.281422 10 N 9.376274 14.739912 11.619193 11.768677 11.686172 11 C 7.278411 5.607172 4.942229 4.633015 5.250664 12 C 5.551636 5.717294 5.040630 3.064954 3.802084 13 C 4.254002 5.864227 3.011230 2.363098 3.222107 14 C 3.356869 4.934103 2.863894 1.418811 1.966659 15 C 4.592769 3.633490 2.375289 2.479262 2.558863 16 C 5.114516 2.357180 3.647441 2.808053 2.529634 17 C 6.407879 1.357906 4.105669 4.197911 3.864351 18 C 7.149232 2.382348 3.641388 5.090736 4.874721 19 C 6.800942 3.641340 2.380110 4.920266 4.896097 20 C 5.610207 4.079978 1.386446 3.786920 3.917137 21 C 2.827215 5.852732 2.886205 2.408813 2.703191 22 C 1.788942 6.725762 4.196531 2.885113 3.003330 23 C 1.692733 8.501432 6.628392 4.463139 4.400993 24 C 2.575970 8.633298 6.087361 4.929805 4.906110 25 C 4.009599 9.867371 7.093715 6.393356 6.346136 26 C 4.693955 10.947871 8.451439 7.339541 7.258417 27 C 6.076304 12.130497 9.469744 8.683605 8.595131 28 C 6.789202 12.342551 9.327430 9.180369 9.109752 29 C 6.342817 11.401255 8.120360 8.450242 8.408402 30 C 5.033664 10.138713 6.914718 7.064294 7.038391 31 C 8.215922 13.656464 10.574691 10.608063 10.530168 32 H 8.329948 5.911768 5.525432 5.651232 6.210432 33 H 4.976618 6.098502 5.626030 2.762210 3.488813 34 H 4.818955 2.564555 4.546725 2.461757 2.020949 35 H 8.150166 2.594694 4.554246 6.133594 5.856552 36 H 3.775123 6.126196 2.211936 3.386482 3.661328 37 H 2.424074 9.280577 7.696461 5.237893 5.131769 38 H 4.399839 10.980644 8.835533 7.180504 7.084684 39 H 6.757392 12.985305 10.494428 9.463144 9.358135 40 H 7.178982 11.757333 8.252915 9.082273 9.053503 41 H 4.994852 9.469658 5.977992 6.640595 6.647011 42 H 4.922618 6.253713 2.343974 3.314249 4.084570 43 H 3.868866 6.761433 3.894073 2.543585 3.487432 6 7 8 9 10 6 N 0.000000 7 N 2.270692 0.000000 8 N 2.198374 1.363922 0.000000 9 N 8.035634 6.968901 6.038247 0.000000 10 N 15.592190 14.407837 13.547472 7.626727 0.000000 11 C 1.364870 1.324149 2.093633 8.050171 15.570896 12 C 1.324677 2.218101 1.351780 6.804618 14.329316 13 C 3.613050 2.450505 1.449876 4.661990 12.113932 14 C 4.388139 3.427985 2.505410 3.797000 11.414626 15 C 4.561853 3.361026 2.990223 4.695764 12.140114 16 C 4.563165 3.910276 3.609016 5.637653 13.008716 17 C 5.291424 4.540176 4.604079 6.682714 13.809082 18 C 5.985197 4.759553 5.092338 6.933747 13.799047 19 C 5.962359 4.299843 4.661565 6.217304 13.015583 20 C 5.277240 3.565335 3.633236 5.097651 12.199637 21 C 5.811450 4.647144 3.791179 2.385253 9.960181 22 C 6.763916 5.868601 4.852353 1.347132 8.930377 23 C 8.467854 7.991931 6.806718 2.311744 7.791198 24 C 8.886847 8.049143 7.002086 1.341851 6.875691 25 C 10.310826 9.360552 8.368197 2.445456 5.400427 26 C 11.295736 10.520133 9.447846 3.727302 4.841861 27 C 12.618158 11.746665 10.719103 4.873039 3.516138 28 C 13.040378 11.942154 11.030413 5.078625 2.596681 29 C 12.204014 10.939747 10.126969 4.232678 3.517317 30 C 10.834446 9.616246 8.774641 2.845114 4.841571 31 C 14.446467 13.296568 12.415263 6.479900 1.163886 32 H 2.156343 2.102970 3.136451 9.008277 16.498343 33 H 2.153346 3.245005 2.137647 6.583135 14.008061 34 H 4.381943 4.267479 3.734600 5.836243 13.228162 35 H 6.812753 5.649502 6.096749 7.870569 14.494956 36 H 6.324701 4.809319 4.208783 2.559676 9.756666 37 H 9.179433 8.885198 7.648922 3.346767 7.722718 38 H 11.132708 10.572337 9.415892 4.084366 5.639585 39 H 13.405566 12.644415 11.569334 5.834438 3.499450 40 H 12.709633 11.291056 10.583713 4.870577 3.500353 41 H 10.256774 8.883143 8.147152 2.486762 5.657534 42 H 4.219435 2.511040 2.057525 4.769277 11.988826 43 H 3.989433 3.243412 2.081137 4.519557 11.791443 11 12 13 14 15 11 C 0.000000 12 C 2.097940 0.000000 13 C 3.487457 2.532906 0.000000 14 C 4.367351 3.299409 1.560140 0.000000 15 C 4.252539 3.831868 2.578781 1.570313 0.000000 16 C 4.427646 4.046019 3.617464 2.577281 1.401545 17 C 4.944589 5.058557 4.761230 3.848707 2.402468 18 C 5.337616 5.808230 5.141040 4.380598 2.810339 19 C 5.168627 5.645828 4.469487 3.881083 2.441727 20 C 4.617209 4.717596 3.188010 2.598408 1.398785 21 C 5.722761 4.671141 2.498227 1.486307 2.456766 22 C 6.865752 5.526964 3.555437 2.580132 3.657970 23 C 8.843133 7.168400 5.615272 4.755231 5.903245 24 C 9.054440 7.606357 5.666209 4.814481 5.818623 25 C 10.420747 9.032918 6.988280 6.187659 7.098849 26 C 11.520415 9.992247 8.105841 7.323869 8.310492 27 C 12.790668 11.318260 9.345040 8.587365 9.511094 28 C 13.069097 11.770650 9.611583 8.875334 9.667781 29 C 12.116851 10.974867 8.695331 7.969543 8.653807 30 C 10.772083 9.604497 7.352123 6.593277 7.319738 31 C 14.445453 13.180651 10.986962 10.272973 11.024990 32 H 1.081517 3.141435 4.475663 5.326522 5.009389 33 H 3.157297 1.079707 2.862438 3.405736 4.220290 34 H 4.570286 3.822282 3.856782 2.805570 2.181913 35 H 6.119527 6.761908 6.213866 5.466315 3.896186 36 H 6.010209 5.285710 2.907666 2.197495 2.686840 37 H 9.663348 7.881014 6.526011 5.702847 6.868136 38 H 11.484150 9.819636 8.146426 7.368947 8.446468 39 H 13.649352 12.094280 10.221339 9.472417 10.440726 40 H 12.514464 11.521411 9.150991 8.463299 9.024585 41 H 10.082369 9.077080 6.727060 5.986701 6.587153 42 H 3.760082 3.343491 1.087030 2.184156 2.840276 43 H 4.118166 2.775866 1.092060 2.162754 3.509143 16 17 18 19 20 16 C 0.000000 17 C 1.389963 0.000000 18 C 2.440798 1.398191 0.000000 19 C 2.813282 2.401462 1.389238 0.000000 20 C 2.397204 2.722109 2.373031 1.371524 0.000000 21 C 3.578759 4.712654 5.020026 4.310400 3.026937 22 C 4.546140 5.720402 6.146583 5.542135 4.331183 23 C 6.514379 7.715657 8.318984 7.870097 6.717370 24 C 6.618983 7.711544 8.085859 7.469525 6.359510 25 C 7.930253 8.935356 9.191525 8.512159 7.479148 26 C 9.054428 10.097407 10.447168 9.836270 8.792865 27 C 10.284966 11.266166 11.526500 10.870261 9.882897 28 C 10.526999 11.406714 11.497851 10.747460 9.842883 29 C 9.583415 10.397728 10.374604 9.554017 8.693328 30 C 8.253779 9.124030 9.167777 8.367055 7.438608 31 C 11.890379 12.722969 12.753723 11.982630 11.130222 32 H 5.087717 5.351745 5.600956 5.501309 5.182953 33 H 4.369279 5.524329 6.420911 6.308884 5.294675 34 H 1.082591 2.133953 3.406065 3.894553 3.399455 35 H 3.404523 2.140594 1.089684 2.180860 3.380958 36 H 3.964259 4.877289 4.875821 3.930623 2.713678 37 H 7.377787 8.586862 9.267694 8.887183 7.747442 38 H 9.095729 10.207073 10.693358 10.171459 9.084845 39 H 11.164229 12.170527 12.491390 11.877323 10.877703 40 H 9.998326 10.715020 10.552902 9.667951 8.899509 41 H 7.590607 8.391103 8.321389 7.448422 6.561509 42 H 4.076796 5.031345 5.113950 4.194580 2.943453 43 H 4.483455 5.719913 6.182222 5.516293 4.198202 21 22 23 24 25 21 C 0.000000 22 C 1.381808 0.000000 23 C 3.804541 2.437910 0.000000 24 C 3.539481 2.235846 1.409516 0.000000 25 C 4.821970 3.621672 2.562838 1.475482 0.000000 26 C 6.042579 4.748798 3.027333 2.514588 1.405281 27 C 7.244876 6.009909 4.415408 3.787062 2.428057 28 C 7.443230 6.358464 5.233932 4.279045 2.803747 29 C 6.496604 5.573027 4.986586 3.768590 2.428298 30 C 5.127256 4.186048 3.810048 2.487701 1.406089 31 C 8.826389 7.775596 6.641150 5.711819 4.236542 32 H 6.656884 7.852950 9.888181 10.055689 11.403329 33 H 4.673738 5.281037 6.607201 7.218890 8.664972 34 H 3.901712 4.645335 6.319275 6.651839 8.026361 35 H 6.059646 7.148881 9.274337 9.009667 10.057258 36 H 1.084096 2.088075 4.470527 3.877505 4.939876 37 H 4.851383 3.500754 1.080849 2.241241 2.946007 38 H 6.224548 4.862635 2.719260 2.752306 2.170161 39 H 8.178167 6.896760 5.066221 4.661606 3.410533 40 H 6.977505 6.214097 5.931896 4.635837 3.411451 41 H 4.501400 3.800749 4.087857 2.679811 2.153315 42 H 2.703062 3.883072 6.090536 5.898984 7.095336 43 H 2.757189 3.448394 5.171652 5.345340 6.660872 26 27 28 29 30 26 C 0.000000 27 C 1.388885 0.000000 28 C 2.416915 1.404999 0.000000 29 C 2.797935 2.434396 1.405933 0.000000 30 C 2.423164 2.797197 2.416378 1.387759 0.000000 31 C 3.726347 2.457285 1.432795 2.458744 3.726173 32 H 12.533938 13.788504 14.019730 13.024545 11.693386 33 H 9.510243 10.863951 11.432055 10.746567 9.377659 34 H 9.035990 10.321001 10.702592 9.872044 8.523061 35 H 11.310252 12.346025 12.265271 11.124479 9.969975 36 H 6.270703 7.347047 7.339664 6.244610 4.941335 37 H 2.888337 4.224553 5.278118 5.317080 4.327181 38 H 1.083840 2.130954 3.390908 3.881642 3.413648 39 H 2.149166 1.083933 2.161542 3.416489 3.881123 40 H 3.882048 3.416227 2.162080 1.084123 2.149090 41 H 3.402322 3.880361 3.400669 2.146107 1.083201 42 H 8.299334 9.452529 9.567669 8.548614 7.259316 43 H 7.669673 8.922278 9.286045 8.477664 7.151142 31 32 33 34 35 31 C 0.000000 32 H 15.382628 0.000000 33 H 12.852411 4.172174 0.000000 34 H 12.092491 5.300941 3.924134 0.000000 35 H 13.479484 6.236312 7.399329 4.269217 0.000000 36 H 8.660562 6.851519 5.456853 4.524322 5.863363 37 H 6.612584 10.723351 7.214480 7.075464 10.209131 38 H 4.586304 12.526328 9.234572 8.949304 11.583899 39 H 2.680021 14.665804 11.574131 11.132281 13.312881 40 H 2.681335 13.373099 11.379669 10.386784 11.245553 41 H 4.601988 10.958569 8.961905 7.973637 9.108720 42 H 10.893688 4.604219 3.842085 4.550075 6.149431 43 H 10.663090 5.145529 2.773437 4.545209 7.263189 36 37 38 39 40 36 H 0.000000 37 H 5.548588 0.000000 38 H 6.624696 2.214904 0.000000 39 H 8.346729 4.663752 2.451752 0.000000 40 H 6.568343 6.342114 4.965721 4.311700 0.000000 41 H 4.136142 4.814664 4.308658 4.964292 2.477272 42 H 2.688485 7.063650 8.470406 10.382485 8.888278 43 H 3.309652 6.001330 7.631086 9.741099 9.011830 41 42 43 41 H 0.000000 42 H 6.527455 0.000000 43 H 6.648109 1.781517 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100274 0.0578068 0.0546120 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7408983736 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.000271 -0.000154 0.000090 Rot= 1.000000 0.000003 -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. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1959 48. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3231 998. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271580 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001807 -0.000003079 0.000001287 2 9 0.000000328 0.000003196 0.000000245 3 9 0.000005505 0.000003378 0.000003918 4 8 -0.000004018 -0.000001151 -0.000002197 5 1 0.000001642 0.000000898 0.000000071 6 7 -0.000000191 -0.000000754 0.000002143 7 7 0.000000574 -0.000002081 -0.000001155 8 7 -0.000001965 -0.000001810 0.000002862 9 7 0.000000001 -0.000000976 -0.000001700 10 7 0.000001795 -0.000000005 0.000002856 11 6 -0.000001505 0.000001851 -0.000003152 12 6 -0.000002157 -0.000001617 -0.000003614 13 6 -0.000001347 -0.000002421 -0.000001430 14 6 0.000004299 0.000002312 -0.000000545 15 6 -0.000000327 -0.000002659 0.000001870 16 6 -0.000000188 0.000004890 -0.000001960 17 6 -0.000002618 -0.000001309 -0.000001310 18 6 0.000002004 0.000005493 0.000003209 19 6 0.000003943 0.000000383 0.000002782 20 6 -0.000006560 0.000000153 -0.000007187 21 6 -0.000002769 -0.000000463 0.000002999 22 6 -0.000000520 0.000003104 0.000001666 23 6 0.000000403 0.000003044 -0.000001506 24 6 -0.000000368 -0.000002363 -0.000001720 25 6 0.000000211 -0.000001159 0.000002174 26 6 0.000000066 -0.000000828 -0.000003302 27 6 -0.000000050 -0.000000606 0.000002002 28 6 0.000001005 -0.000000046 0.000002273 29 6 0.000001426 0.000001030 0.000000390 30 6 0.000001927 -0.000001171 0.000000285 31 6 0.000001748 -0.000002348 -0.000003289 32 1 -0.000000486 -0.000000234 -0.000000189 33 1 -0.000002402 -0.000000218 0.000000314 34 1 -0.000000627 0.000001538 0.000002357 35 1 0.000000493 0.000001444 0.000000461 36 1 0.000001159 -0.000000642 -0.000000608 37 1 -0.000001163 -0.000000795 -0.000001120 38 1 -0.000001347 -0.000000317 -0.000000128 39 1 0.000000037 -0.000000391 -0.000000778 40 1 0.000002433 -0.000001056 0.000000659 41 1 0.000001442 -0.000000308 0.000000380 42 1 0.000001047 -0.000001347 0.000000093 43 1 -0.000001071 -0.000000561 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007187 RMS 0.000002113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006296 RMS 0.000000966 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.40D-09 DEPred=-9.52D-10 R= 1.47D+00 Trust test= 1.47D+00 RLast= 6.72D-04 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00111 0.00268 0.00807 0.01000 0.01109 Eigenvalues --- 0.01183 0.01473 0.01500 0.01604 0.01733 Eigenvalues --- 0.01748 0.01762 0.01947 0.02017 0.02018 Eigenvalues --- 0.02023 0.02083 0.02088 0.02126 0.02129 Eigenvalues --- 0.02132 0.02149 0.02160 0.02165 0.02203 Eigenvalues --- 0.02244 0.02293 0.02342 0.02411 0.02443 Eigenvalues --- 0.02468 0.02825 0.03666 0.04408 0.04796 Eigenvalues --- 0.05481 0.06482 0.06699 0.06890 0.07574 Eigenvalues --- 0.07957 0.08274 0.09420 0.12066 0.13045 Eigenvalues --- 0.15724 0.15757 0.15984 0.16000 0.16003 Eigenvalues --- 0.16007 0.16009 0.16013 0.16092 0.16229 Eigenvalues --- 0.16894 0.18037 0.20008 0.22004 0.22303 Eigenvalues --- 0.22460 0.22992 0.23480 0.23683 0.23851 Eigenvalues --- 0.23933 0.24099 0.24600 0.24784 0.24980 Eigenvalues --- 0.25018 0.25108 0.25203 0.25779 0.26271 Eigenvalues --- 0.26539 0.28388 0.31463 0.32870 0.34124 Eigenvalues --- 0.34390 0.34740 0.35006 0.35131 0.35305 Eigenvalues --- 0.35388 0.35406 0.35497 0.35549 0.35659 Eigenvalues --- 0.35889 0.35946 0.36202 0.37087 0.38490 Eigenvalues --- 0.38994 0.40198 0.40696 0.41323 0.41925 Eigenvalues --- 0.42487 0.44044 0.44215 0.44863 0.44912 Eigenvalues --- 0.45623 0.46100 0.46137 0.46697 0.47744 Eigenvalues --- 0.48775 0.49940 0.50512 0.50794 0.52355 Eigenvalues --- 0.52581 0.53581 0.53962 0.55020 0.58116 Eigenvalues --- 0.59809 0.64421 1.26060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.17950698D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.83290 -1.83290 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040875 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38061 0.00000 -0.00002 0.00001 -0.00002 3.38059 R2 3.19880 -0.00000 0.00000 -0.00000 0.00000 3.19881 R3 2.56607 -0.00000 0.00001 -0.00000 0.00000 2.56607 R4 2.62000 0.00001 -0.00003 0.00001 -0.00002 2.61999 R5 1.83173 -0.00000 -0.00000 0.00000 -0.00000 1.83173 R6 2.68116 0.00000 -0.00002 0.00001 -0.00001 2.68115 R7 2.57923 0.00000 -0.00000 0.00000 -0.00000 2.57923 R8 2.50328 -0.00000 0.00000 -0.00000 0.00000 2.50328 R9 2.57744 0.00000 -0.00000 -0.00000 -0.00000 2.57744 R10 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R11 2.55449 -0.00000 -0.00000 0.00000 -0.00000 2.55449 R12 2.73987 -0.00000 -0.00000 -0.00000 -0.00001 2.73986 R13 2.54571 -0.00000 0.00000 -0.00000 0.00000 2.54571 R14 2.53573 -0.00000 -0.00000 0.00000 0.00000 2.53573 R15 2.19943 0.00000 0.00000 0.00000 0.00000 2.19943 R16 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94824 -0.00000 0.00001 -0.00000 0.00000 2.94824 R19 2.05419 -0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R21 2.96746 0.00000 0.00001 -0.00000 0.00001 2.96747 R22 2.80871 0.00000 -0.00000 0.00000 -0.00000 2.80871 R23 2.64854 -0.00000 -0.00000 -0.00000 -0.00000 2.64853 R24 2.64332 0.00000 -0.00000 0.00000 -0.00000 2.64332 R25 2.62665 -0.00000 -0.00000 -0.00000 -0.00000 2.62665 R26 2.04580 -0.00000 -0.00000 0.00000 -0.00000 2.04580 R27 2.64220 0.00000 -0.00000 0.00000 0.00000 2.64220 R28 2.62528 -0.00000 0.00000 -0.00000 -0.00000 2.62528 R29 2.05920 -0.00000 -0.00000 0.00000 -0.00000 2.05920 R30 2.59181 -0.00000 0.00001 -0.00001 0.00001 2.59181 R31 2.61124 -0.00000 0.00001 -0.00000 0.00000 2.61124 R32 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R33 2.66360 -0.00000 0.00000 -0.00000 -0.00000 2.66360 R34 2.04251 0.00000 -0.00000 0.00000 -0.00000 2.04251 R35 2.78826 0.00000 0.00000 0.00000 0.00000 2.78826 R36 2.65560 -0.00000 0.00000 -0.00000 0.00000 2.65560 R37 2.65712 -0.00000 -0.00000 0.00000 -0.00000 2.65712 R38 2.62461 0.00000 -0.00000 0.00000 0.00000 2.62461 R39 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R40 2.65506 0.00000 0.00000 -0.00000 0.00000 2.65506 R41 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R42 2.65683 0.00000 -0.00000 0.00000 -0.00000 2.65683 R43 2.70759 -0.00000 -0.00000 -0.00000 -0.00000 2.70759 R44 2.62248 0.00000 0.00000 -0.00000 0.00000 2.62249 R45 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R46 2.04695 0.00000 -0.00000 0.00000 -0.00000 2.04695 A1 1.55061 -0.00000 0.00000 -0.00000 0.00000 1.55061 A2 1.90998 0.00000 -0.00001 0.00001 0.00000 1.90999 A3 1.78926 0.00000 0.00000 -0.00000 -0.00000 1.78926 A4 1.78552 0.00000 -0.00000 0.00000 -0.00000 1.78552 A5 1.91156 -0.00000 0.00001 -0.00000 0.00000 1.91156 A6 2.11349 0.00000 0.00001 -0.00000 0.00001 2.11350 A7 2.25784 0.00000 -0.00002 0.00000 -0.00002 2.25782 A8 1.96354 -0.00000 -0.00000 -0.00000 -0.00000 1.96354 A9 2.01086 -0.00000 -0.00000 0.00000 -0.00000 2.01086 A10 2.15054 0.00000 0.00000 -0.00000 0.00000 2.15054 A11 2.12176 0.00000 -0.00000 -0.00000 -0.00000 2.12176 A12 1.92756 0.00000 -0.00001 0.00000 -0.00000 1.92756 A13 2.21432 0.00000 -0.00001 0.00000 -0.00001 2.21431 A14 2.14130 -0.00000 0.00001 -0.00001 0.00001 2.14131 A15 1.96580 -0.00000 -0.00000 -0.00000 -0.00000 1.96580 A16 1.87682 0.00000 0.00002 0.00001 0.00002 1.87684 A17 1.90422 0.00000 -0.00001 -0.00000 -0.00002 1.90420 A18 1.91823 0.00000 -0.00000 0.00001 0.00001 1.91824 A19 1.88430 -0.00000 -0.00000 -0.00001 -0.00001 1.88429 A20 1.91429 -0.00000 0.00000 -0.00000 0.00000 1.91429 A21 1.83058 -0.00000 -0.00001 0.00000 -0.00001 1.83057 A22 1.95443 -0.00000 0.00000 -0.00000 0.00000 1.95443 A23 1.95485 0.00000 -0.00000 0.00000 0.00000 1.95485 A24 1.93606 0.00000 0.00001 0.00000 0.00001 1.93607 A25 1.92257 0.00000 0.00001 0.00001 0.00001 1.92259 A26 1.86659 -0.00000 -0.00001 -0.00001 -0.00002 1.86657 A27 2.09736 -0.00000 -0.00001 0.00000 -0.00001 2.09736 A28 2.12964 0.00000 0.00000 0.00000 0.00000 2.12965 A29 2.05513 -0.00000 0.00001 -0.00000 0.00001 2.05514 A30 2.07302 0.00000 -0.00000 0.00000 -0.00000 2.07302 A31 2.13566 -0.00000 0.00002 -0.00001 0.00001 2.13566 A32 2.07342 0.00000 -0.00001 0.00001 -0.00001 2.07341 A33 2.06195 0.00000 -0.00000 0.00000 -0.00000 2.06195 A34 2.08776 0.00000 0.00000 -0.00000 0.00000 2.08776 A35 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A36 2.07656 0.00000 -0.00000 0.00000 0.00000 2.07656 A37 2.06292 -0.00000 0.00001 -0.00001 0.00000 2.06292 A38 2.14273 0.00000 -0.00001 0.00000 -0.00000 2.14273 A39 2.06878 -0.00000 0.00000 -0.00000 0.00000 2.06878 A40 2.04270 -0.00000 0.00001 -0.00000 0.00001 2.04270 A41 2.08231 -0.00000 0.00000 -0.00000 -0.00000 2.08231 A42 2.15755 0.00000 -0.00001 0.00000 -0.00001 2.15754 A43 2.23702 -0.00000 0.00000 -0.00000 -0.00000 2.23702 A44 2.03563 -0.00000 0.00001 -0.00000 0.00000 2.03564 A45 2.01053 0.00000 -0.00001 0.00001 -0.00000 2.01053 A46 1.96174 0.00000 0.00000 0.00000 0.00000 1.96175 A47 2.19349 -0.00000 0.00001 -0.00000 0.00001 2.19350 A48 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A49 1.95386 0.00000 -0.00000 0.00000 -0.00000 1.95386 A50 2.09849 -0.00000 -0.00001 -0.00000 -0.00001 2.09848 A51 2.23082 0.00000 0.00002 0.00000 0.00002 2.23084 A52 1.99497 0.00000 -0.00000 -0.00000 -0.00000 1.99497 A53 2.10105 -0.00000 -0.00001 0.00000 -0.00001 2.10104 A54 2.18713 -0.00000 0.00001 -0.00000 0.00001 2.18714 A55 2.12185 0.00000 0.00001 -0.00000 0.00001 2.12186 A56 2.08326 -0.00000 -0.00000 -0.00000 -0.00000 2.08326 A57 2.07807 0.00000 -0.00001 0.00000 -0.00001 2.07807 A58 2.10623 -0.00000 0.00000 -0.00000 0.00000 2.10623 A59 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A60 2.06848 -0.00000 -0.00001 -0.00000 -0.00001 2.06847 A61 2.09058 0.00000 -0.00000 0.00000 0.00000 2.09058 A62 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A63 2.09455 0.00000 -0.00000 0.00000 -0.00000 2.09455 A64 2.09448 -0.00000 -0.00000 0.00000 -0.00000 2.09448 A65 2.09389 -0.00000 0.00000 -0.00000 0.00000 2.09390 A66 2.09481 0.00000 0.00000 0.00000 0.00000 2.09481 A67 2.09004 -0.00000 0.00000 -0.00000 0.00000 2.09004 A68 2.09380 0.00000 -0.00000 0.00000 0.00000 2.09380 A69 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A70 2.10697 0.00000 0.00000 0.00000 0.00000 2.10698 A71 2.08053 -0.00000 -0.00000 -0.00000 -0.00000 2.08053 A72 2.09568 -0.00000 -0.00000 -0.00000 -0.00000 2.09568 A73 3.14205 -0.00000 -0.00000 0.00000 -0.00000 3.14204 A74 3.14136 0.00000 0.00002 -0.00001 0.00001 3.14137 D1 -0.00692 -0.00000 0.00004 -0.00004 -0.00000 -0.00692 D2 3.08586 0.00000 0.00005 -0.00003 0.00002 3.08589 D3 0.00171 0.00000 -0.00003 0.00005 0.00002 0.00173 D4 3.13739 0.00000 0.00003 0.00002 0.00005 3.13745 D5 -2.91258 0.00000 0.00012 -0.00003 0.00009 -2.91249 D6 -0.81141 0.00000 0.00012 -0.00003 0.00010 -0.81132 D7 1.28548 -0.00000 0.00011 -0.00004 0.00007 1.28556 D8 0.00200 0.00000 -0.00004 0.00007 0.00003 0.00203 D9 3.13610 0.00000 -0.00001 0.00002 0.00001 3.13611 D10 -0.00397 -0.00000 0.00004 -0.00008 -0.00004 -0.00401 D11 3.13796 -0.00000 0.00002 -0.00002 0.00001 3.13797 D12 -0.00320 -0.00000 -0.00000 -0.00002 -0.00002 -0.00322 D13 -3.12104 -0.00000 0.00005 -0.00002 0.00003 -3.12100 D14 0.00073 -0.00000 0.00003 -0.00003 -0.00001 0.00072 D15 -3.13351 0.00000 -0.00000 0.00002 0.00002 -3.13349 D16 0.00475 0.00000 -0.00002 0.00006 0.00004 0.00479 D17 -3.13716 -0.00000 -0.00001 0.00000 -0.00001 -3.13717 D18 3.12003 0.00000 -0.00008 0.00006 -0.00002 3.12001 D19 -0.02188 0.00000 -0.00007 0.00000 -0.00006 -0.02195 D20 1.78816 0.00000 -0.00024 0.00004 -0.00020 1.78795 D21 -0.32784 -0.00000 -0.00025 0.00002 -0.00023 -0.32807 D22 -2.40294 -0.00000 -0.00025 0.00002 -0.00023 -2.40317 D23 -1.32447 0.00000 -0.00017 0.00004 -0.00014 -1.32461 D24 2.84272 -0.00000 -0.00018 0.00002 -0.00016 2.84255 D25 0.76762 -0.00000 -0.00019 0.00002 -0.00017 0.76745 D26 0.01043 -0.00000 -0.00005 0.00003 -0.00002 0.01042 D27 -3.08448 -0.00000 -0.00006 0.00002 -0.00004 -3.08452 D28 -0.00930 0.00000 0.00003 0.00000 0.00003 -0.00927 D29 3.14059 0.00000 0.00003 -0.00002 0.00001 3.14061 D30 1.13054 -0.00000 0.00004 -0.00012 -0.00008 1.13046 D31 -0.98277 0.00000 0.00004 -0.00012 -0.00008 -0.98285 D32 -3.04605 -0.00000 0.00004 -0.00011 -0.00007 -3.04612 D33 -3.06043 -0.00000 0.00006 -0.00011 -0.00005 -3.06047 D34 1.10946 0.00000 0.00006 -0.00011 -0.00005 1.10941 D35 -0.95382 -0.00000 0.00006 -0.00010 -0.00004 -0.95386 D36 -0.97303 -0.00000 0.00006 -0.00011 -0.00005 -0.97307 D37 -3.08633 0.00000 0.00006 -0.00011 -0.00005 -3.08638 D38 1.13358 -0.00000 0.00006 -0.00010 -0.00004 1.13354 D39 -0.03710 0.00000 -0.00002 0.00005 0.00003 -0.03708 D40 -3.12841 0.00000 -0.00002 0.00003 0.00002 -3.12839 D41 2.00150 -0.00000 -0.00002 0.00005 0.00003 2.00152 D42 -1.08981 -0.00000 -0.00002 0.00003 0.00002 -1.08979 D43 -2.18476 0.00000 -0.00001 0.00005 0.00004 -2.18472 D44 1.00712 0.00000 -0.00001 0.00004 0.00003 1.00715 D45 0.12854 0.00000 -0.00011 0.00001 -0.00010 0.12844 D46 -3.01556 0.00000 -0.00007 0.00001 -0.00006 -3.01562 D47 -1.90171 0.00000 -0.00011 0.00000 -0.00010 -1.90181 D48 1.23738 0.00000 -0.00007 0.00001 -0.00006 1.23732 D49 2.27594 -0.00000 -0.00011 0.00000 -0.00011 2.27582 D50 -0.86816 -0.00000 -0.00008 0.00000 -0.00007 -0.86823 D51 -3.11237 0.00000 -0.00001 -0.00000 -0.00001 -3.11238 D52 -0.02169 0.00000 -0.00003 0.00001 -0.00002 -0.02171 D53 -0.01895 -0.00000 -0.00001 0.00001 -0.00001 -0.01896 D54 3.07173 0.00000 -0.00004 0.00002 -0.00002 3.07171 D55 0.04715 0.00000 0.00006 -0.00004 0.00003 0.04718 D56 -3.13297 -0.00000 -0.00000 0.00002 0.00002 -3.13295 D57 -3.04531 0.00000 0.00007 -0.00005 0.00002 -3.04530 D58 0.05775 0.00000 0.00000 0.00001 0.00001 0.05776 D59 -3.14091 -0.00000 -0.00002 0.00001 -0.00001 -3.14092 D60 -0.04479 0.00000 0.00001 -0.00002 -0.00000 -0.04479 D61 0.04975 -0.00000 0.00001 -0.00001 0.00000 0.04976 D62 -3.13732 -0.00000 0.00004 -0.00003 0.00001 -3.13731 D63 -3.11538 0.00000 0.00003 -0.00001 0.00001 -3.11537 D64 0.07226 0.00000 0.00001 -0.00000 0.00001 0.07227 D65 0.07234 0.00000 -0.00000 0.00001 0.00001 0.07235 D66 -3.02320 -0.00000 -0.00002 0.00002 0.00000 -3.02320 D67 -0.03392 -0.00000 -0.00001 0.00001 -0.00000 -0.03392 D68 3.05941 -0.00000 0.00001 -0.00001 0.00000 3.05941 D69 3.07140 -0.00000 -0.00006 0.00004 -0.00001 3.07138 D70 -0.03084 0.00000 0.00001 -0.00002 -0.00001 -0.03085 D71 0.06393 0.00000 0.00006 -0.00000 0.00006 0.06399 D72 -3.13080 0.00000 0.00007 0.00002 0.00008 -3.13071 D73 -3.07519 0.00000 0.00002 -0.00000 0.00002 -3.07517 D74 0.01327 0.00000 0.00003 0.00001 0.00004 0.01331 D75 0.00387 -0.00000 0.00001 -0.00004 -0.00003 0.00383 D76 3.13668 -0.00000 0.00001 -0.00002 -0.00001 3.13666 D77 -3.13127 -0.00000 -0.00005 -0.00001 -0.00007 -3.13134 D78 0.00154 -0.00000 -0.00006 0.00001 -0.00005 0.00150 D79 -3.08707 -0.00000 -0.00052 -0.00006 -0.00057 -3.08765 D80 0.05447 -0.00000 -0.00050 -0.00005 -0.00055 0.05392 D81 0.06380 -0.00000 -0.00052 -0.00008 -0.00060 0.06320 D82 -3.07784 -0.00000 -0.00050 -0.00008 -0.00057 -3.07842 D83 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D84 0.00673 -0.00000 -0.00004 -0.00000 -0.00004 0.00669 D85 0.00219 -0.00000 -0.00002 -0.00000 -0.00002 0.00217 D86 -3.13482 -0.00000 -0.00006 -0.00001 -0.00006 -3.13488 D87 3.13959 0.00000 -0.00000 -0.00000 -0.00000 3.13958 D88 -0.00080 0.00000 -0.00001 -0.00000 -0.00001 -0.00081 D89 -0.00205 0.00000 0.00001 0.00000 0.00002 -0.00203 D90 3.14075 0.00000 0.00001 0.00000 0.00001 3.14076 D91 -0.00072 0.00000 0.00001 -0.00000 0.00001 -0.00071 D92 -3.14083 -0.00000 -0.00001 -0.00000 -0.00001 -3.14084 D93 3.13639 0.00000 0.00005 0.00001 0.00005 3.13644 D94 -0.00372 0.00000 0.00003 0.00000 0.00004 -0.00369 D95 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D96 3.14108 -0.00000 -0.00001 0.00000 -0.00000 3.14107 D97 3.13919 0.00000 0.00002 0.00000 0.00002 3.13921 D98 -0.00199 0.00000 0.00001 0.00000 0.00001 -0.00198 D99 0.00106 -0.00000 -0.00001 -0.00000 -0.00001 0.00106 D100 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D101 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D102 0.00012 0.00000 0.00001 -0.00000 0.00001 0.00013 D103 0.00044 -0.00000 -0.00000 -0.00000 -0.00001 0.00044 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.14062 -0.00000 -0.00001 -0.00000 -0.00001 -3.14063 D106 -0.00024 -0.00000 -0.00000 -0.00000 -0.00001 -0.00025 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.002451 0.000006 NO RMS Displacement 0.000409 0.000004 NO Predicted change in Energy=-1.269790D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174018 5.334906 7.729013 2 9 0 -0.348376 7.451710 1.362911 3 9 0 2.901352 10.173128 4.809174 4 8 0 2.667168 5.923054 5.013826 5 1 0 1.718966 5.727188 4.967900 6 7 0 5.257770 6.047851 1.671104 7 7 0 4.960619 8.128610 2.530283 8 7 0 4.756007 7.179263 3.487965 9 7 0 1.851639 7.721784 8.754008 10 7 0 -0.047360 9.149410 16.001247 11 6 0 5.257498 7.397376 1.467017 12 6 0 4.934937 5.951158 2.952197 13 6 0 4.374675 7.547108 4.837560 14 6 0 2.855158 7.325814 5.113496 15 6 0 1.976405 8.111766 4.076205 16 6 0 1.169062 7.415577 3.166346 17 6 0 0.430041 8.139171 2.237770 18 6 0 0.425237 9.537186 2.216087 19 6 0 1.250323 10.226797 3.095662 20 6 0 2.010301 9.506953 3.981859 21 6 0 2.499055 7.841028 6.461402 22 6 0 2.167070 7.118534 7.591529 23 6 0 1.759325 5.493470 9.362487 24 6 0 1.629461 6.844044 9.744349 25 6 0 1.271824 7.317873 11.095140 26 6 0 1.096447 6.424650 12.165753 27 6 0 0.757303 6.890880 13.429324 28 6 0 0.588037 8.269282 13.642350 29 6 0 0.763020 9.171792 12.578630 30 6 0 1.101704 8.695405 11.319970 31 6 0 0.237550 8.754655 14.944068 32 1 0 5.488098 7.852404 0.513366 33 1 0 4.820932 5.042917 3.524796 34 1 0 1.135858 6.334085 3.130643 35 1 0 -0.262046 10.039214 1.535633 36 1 0 2.498548 8.917998 6.585492 37 1 0 1.621250 4.614887 9.976704 38 1 0 1.226656 5.357827 12.025617 39 1 0 0.624580 6.195196 14.249884 40 1 0 0.632739 10.235304 12.743827 41 1 0 1.237094 9.386017 10.496533 42 1 0 4.626964 8.595493 4.974942 43 1 0 4.938090 6.937230 5.546929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167328 0.000000 3 F 5.697619 5.462928 0.000000 4 O 2.821587 4.975890 4.261438 0.000000 5 H 2.825722 4.499314 4.603217 0.969309 0.000000 6 N 6.834916 5.787459 5.693689 4.230908 4.847145 7 N 6.526616 5.477808 3.689713 4.036382 4.713503 8 N 5.296679 5.535776 3.761458 2.875685 3.677274 9 N 2.617581 7.716303 4.761586 4.229595 4.281428 10 N 9.376290 14.739528 11.619182 11.768663 11.686156 11 C 7.278339 5.607104 4.942291 4.632849 5.250420 12 C 5.551613 5.717594 5.040720 3.064944 3.802064 13 C 4.254084 5.864256 3.011224 2.363091 3.222093 14 C 3.356873 4.934103 2.863903 1.418806 1.966656 15 C 4.592713 3.633490 2.375286 2.479264 2.558829 16 C 5.114397 2.357181 3.647438 2.808048 2.529555 17 C 6.407739 1.357908 4.105664 4.197905 3.864272 18 C 7.149108 2.382352 3.641382 5.090732 4.874658 19 C 6.800864 3.641343 2.380105 4.920265 4.896058 20 C 5.610164 4.079984 1.386438 3.786920 3.917113 21 C 2.827213 5.852695 2.886242 2.408808 2.703221 22 C 1.788933 6.725634 4.196571 2.885103 3.003343 23 C 1.692735 8.501196 6.628430 4.463135 4.400983 24 C 2.575969 8.633053 6.087401 4.929797 4.906102 25 C 4.009604 9.867079 7.093744 6.393346 6.346123 26 C 4.693971 10.947318 8.451510 7.339538 7.258311 27 C 6.076322 12.129938 9.469799 8.683598 8.595038 28 C 6.789216 12.342201 9.327436 9.180359 9.109738 29 C 6.342823 11.401152 8.120319 8.450227 8.408469 30 C 5.033665 10.138666 6.914684 7.064280 7.038474 31 C 8.215937 13.656091 10.574686 10.608049 10.530151 32 H 8.329855 5.911575 5.525485 5.651034 6.210134 33 H 4.976631 6.098998 5.626143 2.762346 3.488978 34 H 4.818832 2.564550 4.546723 2.461755 2.020854 35 H 8.150024 2.594700 4.554239 6.133588 5.856487 36 H 3.775116 6.126201 2.211992 3.386481 3.661368 37 H 2.424066 9.280324 7.696497 5.237881 5.131752 38 H 4.399866 10.979908 8.835653 7.180512 7.084501 39 H 6.757412 12.984589 10.494505 9.463139 9.357988 40 H 7.178983 11.757391 8.252829 9.082252 9.053620 41 H 4.994847 9.469864 5.977905 6.640579 6.647181 42 H 4.922731 6.253721 2.343961 3.314248 4.084565 43 H 3.868982 6.761466 3.894050 2.543587 3.487439 6 7 8 9 10 6 N 0.000000 7 N 2.270693 0.000000 8 N 2.198372 1.363921 0.000000 9 N 8.035627 6.968932 6.038286 0.000000 10 N 15.592211 14.407940 13.547547 7.626715 0.000000 11 C 1.364869 1.324150 2.093632 8.050177 15.570965 12 C 1.324677 2.218100 1.351778 6.804620 14.329333 13 C 3.613041 2.450510 1.449872 4.662059 12.114028 14 C 4.388142 3.427890 2.505405 3.796995 11.414606 15 C 4.561974 3.360906 2.990280 4.695689 12.139973 16 C 4.563327 3.910102 3.609080 5.637521 13.008480 17 C 5.291663 4.540024 4.604172 6.682553 13.808758 18 C 5.985469 4.759464 5.092450 6.933593 13.798708 19 C 5.962599 4.299807 4.661672 6.217198 13.015332 20 C 5.277407 3.565288 3.633314 5.097589 12.199488 21 C 5.811449 4.647117 3.791186 2.385249 9.960158 22 C 6.763890 5.868592 4.852372 1.347132 8.930370 23 C 8.467811 7.991950 6.806762 2.311743 7.791222 24 C 8.886834 8.049190 7.002142 1.341851 6.875697 25 C 10.310828 9.360624 8.368265 2.445451 5.400431 26 C 11.295851 10.520342 9.448060 3.727315 4.841861 27 C 12.618266 11.746869 10.719302 4.873044 3.516138 28 C 13.040395 11.942249 11.030488 5.078615 2.596680 29 C 12.203930 10.939714 10.126910 4.232653 3.517317 30 C 10.834345 9.616188 8.774561 2.845084 4.841572 31 C 14.446486 13.296668 12.415338 6.479888 1.163886 32 H 2.156344 2.102969 3.136449 9.008278 16.498423 33 H 2.153344 3.245007 2.137650 6.583137 14.008047 34 H 4.382047 4.267264 3.734633 5.836119 13.227944 35 H 6.813054 5.649422 6.096867 7.870393 14.494545 36 H 6.324734 4.809329 4.208800 2.559664 9.756620 37 H 9.179360 8.885202 7.648952 3.346771 7.722776 38 H 11.132921 10.572657 9.416233 4.084399 5.639579 39 H 13.405740 12.644697 11.569615 5.834449 3.499450 40 H 12.709479 11.290934 10.583558 4.870539 3.500355 41 H 10.256577 8.882952 8.146934 2.486711 5.657533 42 H 4.219447 2.511108 2.057537 4.769396 11.988975 43 H 3.989386 3.243462 2.081121 4.519631 11.791574 11 12 13 14 15 11 C 0.000000 12 C 2.097939 0.000000 13 C 3.487456 2.532892 0.000000 14 C 4.367283 3.299450 1.560142 0.000000 15 C 4.252503 3.832040 2.578798 1.570318 0.000000 16 C 4.427568 4.046257 3.617487 2.577280 1.401544 17 C 4.944559 5.058844 4.761259 3.848707 2.402465 18 C 5.337663 5.808515 5.141069 4.380600 2.810335 19 C 5.168710 5.646065 4.469510 3.881089 2.441724 20 C 4.617254 4.717772 3.188021 2.598414 1.398784 21 C 5.722736 4.671150 2.498239 1.486306 2.456751 22 C 6.865722 5.526957 3.555494 2.580131 3.657918 23 C 8.843106 7.168389 5.615376 4.755236 5.903167 24 C 9.054449 7.606362 5.666311 4.814482 5.818535 25 C 10.420780 9.032930 6.988386 6.187655 7.098743 26 C 11.520568 9.992388 8.106116 7.323899 8.310324 27 C 12.790820 11.318388 9.345289 8.587384 9.510921 28 C 13.069155 11.770667 9.611686 8.875321 9.667653 29 C 12.116799 10.974770 8.695276 7.969499 8.653739 30 C 10.772009 9.604384 7.352045 6.593232 7.319691 31 C 14.445518 13.180668 10.987060 10.272956 11.024853 32 H 1.081516 3.141436 4.475664 5.326431 5.009299 33 H 3.157296 1.079707 2.862423 3.405856 4.220571 34 H 4.570137 3.822496 3.856802 2.805571 2.181916 35 H 6.119591 6.762211 6.213896 5.466316 3.896181 36 H 6.010231 5.285732 2.907655 2.197497 2.686851 37 H 9.663297 7.880980 6.526107 5.702846 6.868056 38 H 11.484401 9.819895 8.146848 7.369017 8.446268 39 H 13.649573 12.094481 10.221679 9.472453 10.440518 40 H 12.514338 11.521234 9.150822 8.463228 9.024551 41 H 10.082187 9.076855 6.726810 5.986623 6.587178 42 H 3.760132 3.343478 1.087030 2.184165 2.840279 43 H 4.118183 2.775784 1.092059 2.162745 3.509151 16 17 18 19 20 16 C 0.000000 17 C 1.389962 0.000000 18 C 2.440797 1.398191 0.000000 19 C 2.813282 2.401463 1.389238 0.000000 20 C 2.397206 2.722112 2.373034 1.371527 0.000000 21 C 3.578726 4.712619 5.019997 4.310386 3.026933 22 C 4.546042 5.720289 6.146481 5.542070 4.331147 23 C 6.514221 7.715461 8.318802 7.869979 6.717306 24 C 6.618817 7.711335 8.085659 7.469391 6.359435 25 C 7.930062 8.935107 9.191280 8.511989 7.479050 26 C 9.054090 10.096957 10.446734 9.835983 8.792716 27 C 10.284629 11.265710 11.526053 10.869958 9.882735 28 C 10.526779 11.406417 11.497546 10.747238 9.842752 29 C 9.583333 10.397624 10.374484 9.553910 8.693246 30 C 8.253732 9.123974 9.167709 8.366988 7.438551 31 C 11.890147 12.722653 12.753395 11.982389 11.130078 32 H 5.087553 5.351612 5.600921 5.501339 5.182958 33 H 4.369686 5.524776 6.421316 6.309201 5.294919 34 H 1.082591 2.133949 3.406061 3.894552 3.399458 35 H 3.404522 2.140595 1.089683 2.180857 3.380959 36 H 3.964261 4.877293 4.875830 3.930641 2.713699 37 H 7.377623 8.586656 9.267505 8.887061 7.747376 38 H 9.095292 10.206489 10.692810 10.171112 9.084679 39 H 11.163808 12.169954 12.490833 11.876954 10.877514 40 H 9.998332 10.715041 10.552901 9.667914 8.899453 41 H 7.590712 8.391253 8.321523 7.448488 6.561513 42 H 4.076801 5.031353 5.113959 4.194586 2.943451 43 H 4.483476 5.719939 6.182242 5.516302 4.198198 21 22 23 24 25 21 C 0.000000 22 C 1.381810 0.000000 23 C 3.804540 2.437906 0.000000 24 C 3.539479 2.235845 1.409516 0.000000 25 C 4.821962 3.621670 2.562848 1.475485 0.000000 26 C 6.042604 4.748815 3.027343 2.514597 1.405281 27 C 7.244890 6.009919 4.415424 3.787070 2.428059 28 C 7.443213 6.358460 5.233954 4.279052 2.803752 29 C 6.496556 5.573007 4.986608 3.768592 2.428300 30 C 5.127206 4.186025 3.810065 2.487699 1.406089 31 C 8.826367 7.775589 6.641173 5.711824 4.236545 32 H 6.656849 7.852909 9.888138 10.055690 11.403360 33 H 4.673777 5.281050 6.607199 7.218891 8.664970 34 H 3.901684 4.645241 6.319116 6.651677 8.026179 35 H 6.059613 7.148766 9.274125 9.009436 10.056970 36 H 1.084095 2.088074 4.470519 3.877495 4.939856 37 H 4.851379 3.500747 1.080849 2.241249 2.946036 38 H 6.224610 4.862675 2.719263 2.752322 2.170162 39 H 8.178195 6.896777 5.066233 4.661614 3.410533 40 H 6.977433 6.214065 5.931918 4.635835 3.411452 41 H 4.501313 3.800708 4.087874 2.679806 2.153314 42 H 2.703105 3.883170 6.090686 5.899139 7.095499 43 H 2.757173 3.448450 5.171796 5.345469 6.661009 26 27 28 29 30 26 C 0.000000 27 C 1.388885 0.000000 28 C 2.416916 1.404999 0.000000 29 C 2.797933 2.434394 1.405932 0.000000 30 C 2.423160 2.797195 2.416379 1.387760 0.000000 31 C 3.726347 2.457285 1.432794 2.458743 3.726172 32 H 12.534082 13.788652 14.019794 13.024506 11.693323 33 H 9.510369 10.864057 11.432049 10.746450 9.377530 34 H 9.035651 10.320667 10.702387 9.871984 8.523033 35 H 11.309732 12.345484 12.264906 11.124342 9.969899 36 H 6.270724 7.347052 7.339627 6.244531 4.941255 37 H 2.888356 4.224587 5.278171 5.317138 4.327230 38 H 1.083838 2.130948 3.390904 3.881638 3.413646 39 H 2.149165 1.083932 2.161542 3.416486 3.881119 40 H 3.882045 3.416225 2.162079 1.084122 2.149089 41 H 3.402319 3.880358 3.400668 2.146105 1.083201 42 H 8.299692 9.452860 9.567827 8.548582 7.259258 43 H 7.670058 8.922628 9.286182 8.477576 7.151017 31 32 33 34 35 31 C 0.000000 32 H 15.382701 0.000000 33 H 12.852400 4.172174 0.000000 34 H 12.092276 5.300700 3.924568 0.000000 35 H 13.479089 6.236292 7.399758 4.269213 0.000000 36 H 8.660519 6.851541 5.456884 4.524325 5.863369 37 H 6.612640 10.723283 7.214451 7.075295 10.208908 38 H 4.586298 12.526560 9.234822 8.948848 11.583237 39 H 2.680021 14.666018 11.574310 11.131857 13.312204 40 H 2.681335 13.372992 11.379472 10.386816 11.245564 41 H 4.601986 10.958404 8.961670 7.973762 9.108887 42 H 10.893841 4.604280 3.842049 4.550080 6.149439 43 H 10.663224 5.145562 2.773295 4.545238 7.263210 36 37 38 39 40 36 H 0.000000 37 H 5.548579 0.000000 38 H 6.624762 2.214883 0.000000 39 H 8.346754 4.663775 2.451744 0.000000 40 H 6.568228 6.342177 4.965717 4.311699 0.000000 41 H 4.136006 4.814715 4.308657 4.964288 2.477269 42 H 2.688501 7.063793 8.470926 10.382922 8.888104 43 H 3.309595 6.001468 7.631687 9.741582 9.011586 41 42 43 41 H 0.000000 42 H 6.527183 0.000000 43 H 6.647745 1.781518 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100184 0.0578076 0.0546128 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7435963668 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.000466 -0.000255 0.000140 Rot= 1.000000 0.000004 -0.000001 -0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1706 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1706 176. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271580 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001058 -0.000004585 0.000001725 2 9 0.000001125 0.000004343 0.000001619 3 9 0.000007448 0.000004223 0.000006721 4 8 -0.000003588 -0.000002764 -0.000002375 5 1 0.000000235 0.000000604 0.000000854 6 7 -0.000004790 -0.000001492 0.000001272 7 7 0.000001611 -0.000001969 -0.000001933 8 7 -0.000005720 -0.000001889 0.000002683 9 7 0.000000513 -0.000002578 -0.000003088 10 7 0.000001602 -0.000000341 0.000001781 11 6 0.000001266 0.000003250 -0.000001562 12 6 0.000003428 -0.000002270 -0.000004475 13 6 -0.000002540 -0.000003093 -0.000000162 14 6 0.000004892 0.000004647 -0.000001123 15 6 0.000001923 -0.000004317 0.000003970 16 6 -0.000001244 0.000005347 -0.000003006 17 6 -0.000003128 -0.000002681 -0.000003108 18 6 0.000002605 0.000005806 0.000003264 19 6 0.000004734 -0.000000433 0.000003839 20 6 -0.000009937 0.000000228 -0.000010963 21 6 -0.000002857 -0.000001352 0.000001618 22 6 -0.000001020 0.000007100 0.000001896 23 6 -0.000000360 0.000002700 -0.000002189 24 6 -0.000000334 -0.000002296 0.000000405 25 6 0.000000149 -0.000001388 0.000002309 26 6 0.000000166 -0.000000710 -0.000003408 27 6 -0.000000048 -0.000000150 0.000001539 28 6 0.000000765 -0.000000608 0.000001563 29 6 0.000001619 0.000000780 -0.000000457 30 6 0.000001744 -0.000000567 0.000000649 31 6 0.000002141 -0.000001808 -0.000001342 32 1 -0.000000672 -0.000000477 -0.000000436 33 1 -0.000002780 0.000000227 0.000000326 34 1 -0.000000759 0.000001273 0.000002449 35 1 -0.000000230 0.000001504 0.000000246 36 1 0.000001071 0.000000005 -0.000001045 37 1 -0.000001266 -0.000000777 -0.000000928 38 1 -0.000001266 -0.000000464 0.000000118 39 1 -0.000000037 -0.000000720 -0.000000449 40 1 0.000002338 -0.000000734 0.000000754 41 1 0.000001447 -0.000000248 0.000000486 42 1 0.000000640 -0.000001041 -0.000000189 43 1 0.000000170 -0.000000284 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010963 RMS 0.000002767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009628 RMS 0.000001174 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.60D-09 DEPred=-1.27D-09 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.30D-03 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00063 0.00297 0.00802 0.01011 0.01117 Eigenvalues --- 0.01208 0.01472 0.01504 0.01642 0.01733 Eigenvalues --- 0.01748 0.01763 0.01947 0.02017 0.02018 Eigenvalues --- 0.02029 0.02083 0.02088 0.02126 0.02129 Eigenvalues --- 0.02143 0.02146 0.02160 0.02165 0.02208 Eigenvalues --- 0.02243 0.02308 0.02356 0.02408 0.02458 Eigenvalues --- 0.02487 0.03043 0.03725 0.04609 0.04835 Eigenvalues --- 0.05493 0.06487 0.06703 0.06958 0.07508 Eigenvalues --- 0.07971 0.08275 0.09429 0.12142 0.13064 Eigenvalues --- 0.15683 0.15773 0.15980 0.16000 0.16003 Eigenvalues --- 0.16008 0.16009 0.16013 0.16088 0.16221 Eigenvalues --- 0.16614 0.17899 0.20014 0.22020 0.22410 Eigenvalues --- 0.22625 0.22980 0.23341 0.23702 0.23855 Eigenvalues --- 0.23960 0.24103 0.24627 0.24860 0.24989 Eigenvalues --- 0.25111 0.25136 0.25298 0.25781 0.26498 Eigenvalues --- 0.27013 0.28213 0.31435 0.32922 0.33817 Eigenvalues --- 0.34386 0.34832 0.35020 0.35138 0.35334 Eigenvalues --- 0.35388 0.35405 0.35459 0.35555 0.35652 Eigenvalues --- 0.35888 0.35957 0.36195 0.37663 0.38486 Eigenvalues --- 0.39110 0.40388 0.40564 0.41319 0.41947 Eigenvalues --- 0.42488 0.43615 0.44269 0.44906 0.44945 Eigenvalues --- 0.45786 0.46098 0.46148 0.47094 0.47811 Eigenvalues --- 0.48970 0.50294 0.50465 0.50871 0.51704 Eigenvalues --- 0.52748 0.53458 0.54041 0.55035 0.58464 Eigenvalues --- 0.60509 0.64574 1.25674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.38063814D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.95998 -0.95998 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043231 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38059 0.00000 -0.00002 0.00001 -0.00001 3.38058 R2 3.19881 -0.00000 0.00000 0.00000 0.00000 3.19881 R3 2.56607 -0.00000 0.00000 -0.00000 0.00000 2.56608 R4 2.61999 0.00001 -0.00001 0.00001 -0.00000 2.61999 R5 1.83173 -0.00000 -0.00000 0.00000 -0.00000 1.83173 R6 2.68115 0.00000 -0.00001 0.00000 -0.00001 2.68115 R7 2.57923 0.00000 -0.00000 0.00000 -0.00000 2.57923 R8 2.50328 -0.00000 0.00000 -0.00000 -0.00000 2.50328 R9 2.57744 0.00000 -0.00000 0.00000 -0.00000 2.57744 R10 2.50228 -0.00000 0.00000 -0.00000 0.00000 2.50228 R11 2.55449 0.00000 -0.00000 0.00000 -0.00000 2.55449 R12 2.73986 0.00000 -0.00001 0.00000 -0.00000 2.73986 R13 2.54571 -0.00000 0.00000 -0.00000 -0.00000 2.54571 R14 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R15 2.19943 0.00000 0.00000 -0.00000 0.00000 2.19943 R16 2.04377 0.00000 -0.00000 0.00000 -0.00000 2.04377 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94824 -0.00000 0.00000 -0.00000 0.00000 2.94824 R19 2.05419 0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06369 0.00000 -0.00000 0.00000 -0.00000 2.06369 R21 2.96747 -0.00000 0.00001 -0.00000 0.00001 2.96748 R22 2.80871 0.00000 -0.00000 0.00000 -0.00000 2.80871 R23 2.64853 -0.00000 -0.00000 0.00000 -0.00000 2.64853 R24 2.64332 0.00000 -0.00000 0.00000 -0.00000 2.64332 R25 2.62665 -0.00000 -0.00000 -0.00000 -0.00000 2.62665 R26 2.04580 0.00000 -0.00000 0.00000 0.00000 2.04580 R27 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R28 2.62528 -0.00000 -0.00000 -0.00000 -0.00000 2.62528 R29 2.05920 0.00000 -0.00000 0.00000 -0.00000 2.05920 R30 2.59181 -0.00000 0.00001 -0.00001 -0.00000 2.59181 R31 2.61124 -0.00000 0.00000 0.00000 0.00000 2.61124 R32 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R33 2.66360 -0.00000 -0.00000 -0.00000 -0.00000 2.66360 R34 2.04251 0.00000 -0.00000 0.00000 0.00000 2.04251 R35 2.78826 0.00000 0.00000 0.00000 0.00001 2.78827 R36 2.65560 -0.00000 0.00000 -0.00000 -0.00000 2.65560 R37 2.65712 0.00000 -0.00000 0.00000 0.00000 2.65712 R38 2.62461 0.00000 0.00000 -0.00000 -0.00000 2.62461 R39 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04815 R40 2.65506 -0.00000 0.00000 0.00000 0.00000 2.65506 R41 2.04834 -0.00000 -0.00000 0.00000 -0.00000 2.04833 R42 2.65683 0.00000 -0.00000 0.00000 -0.00000 2.65683 R43 2.70759 -0.00000 -0.00000 -0.00000 -0.00000 2.70759 R44 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 R45 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R46 2.04695 0.00000 -0.00000 -0.00000 -0.00000 2.04695 A1 1.55061 -0.00000 0.00000 0.00000 0.00000 1.55061 A2 1.90999 0.00000 0.00000 0.00000 0.00001 1.90999 A3 1.78926 0.00000 -0.00000 0.00000 0.00000 1.78926 A4 1.78552 0.00000 -0.00000 0.00000 0.00000 1.78552 A5 1.91156 -0.00000 0.00000 -0.00000 -0.00000 1.91156 A6 2.11350 -0.00000 0.00001 -0.00000 0.00001 2.11351 A7 2.25782 0.00000 -0.00002 0.00001 -0.00001 2.25782 A8 1.96354 0.00000 -0.00000 0.00000 0.00000 1.96354 A9 2.01086 -0.00000 -0.00000 -0.00000 -0.00000 2.01086 A10 2.15054 0.00000 0.00000 0.00000 0.00000 2.15054 A11 2.12176 0.00000 -0.00000 0.00000 -0.00000 2.12176 A12 1.92756 0.00000 -0.00000 0.00000 0.00000 1.92756 A13 2.21431 0.00000 -0.00001 0.00000 -0.00000 2.21431 A14 2.14131 -0.00000 0.00001 -0.00001 0.00000 2.14131 A15 1.96580 -0.00000 -0.00000 0.00000 -0.00000 1.96580 A16 1.87684 -0.00000 0.00002 -0.00001 0.00001 1.87685 A17 1.90420 0.00000 -0.00002 0.00001 -0.00001 1.90420 A18 1.91824 0.00000 0.00001 -0.00001 0.00000 1.91824 A19 1.88429 0.00000 -0.00001 0.00001 -0.00001 1.88429 A20 1.91429 -0.00000 0.00000 -0.00000 -0.00000 1.91429 A21 1.83057 -0.00000 -0.00000 0.00001 0.00000 1.83057 A22 1.95443 0.00000 0.00000 0.00000 0.00000 1.95443 A23 1.95485 0.00000 0.00000 -0.00000 0.00000 1.95485 A24 1.93607 0.00000 0.00001 -0.00000 0.00001 1.93608 A25 1.92259 0.00000 0.00001 0.00000 0.00002 1.92260 A26 1.86657 -0.00000 -0.00002 -0.00001 -0.00003 1.86654 A27 2.09736 0.00000 -0.00001 0.00000 -0.00000 2.09735 A28 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A29 2.05514 -0.00000 0.00001 -0.00000 0.00000 2.05514 A30 2.07302 0.00000 -0.00000 0.00000 -0.00000 2.07302 A31 2.13566 -0.00000 0.00001 -0.00001 -0.00000 2.13566 A32 2.07341 0.00000 -0.00001 0.00001 0.00000 2.07341 A33 2.06195 0.00000 -0.00000 0.00000 0.00000 2.06195 A34 2.08776 0.00000 0.00000 -0.00000 0.00000 2.08776 A35 2.13259 -0.00000 -0.00000 -0.00000 -0.00000 2.13259 A36 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A37 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 A38 2.14273 0.00000 -0.00000 0.00000 0.00000 2.14273 A39 2.06878 -0.00000 0.00000 -0.00000 0.00000 2.06878 A40 2.04270 -0.00000 0.00001 -0.00000 0.00000 2.04271 A41 2.08231 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0.00001 2.10848 A60 2.06847 -0.00000 -0.00001 -0.00000 -0.00001 2.06846 A61 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A62 2.09806 -0.00000 -0.00000 -0.00000 -0.00000 2.09806 A63 2.09455 0.00000 -0.00000 0.00000 0.00000 2.09455 A64 2.09448 -0.00000 -0.00000 0.00000 -0.00000 2.09447 A65 2.09390 -0.00000 0.00000 -0.00000 0.00000 2.09390 A66 2.09481 0.00000 0.00000 0.00000 0.00000 2.09482 A67 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A68 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A69 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A70 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A71 2.08053 -0.00000 -0.00000 0.00000 -0.00000 2.08053 A72 2.09568 -0.00000 -0.00000 -0.00000 -0.00000 2.09568 A73 3.14204 0.00000 -0.00000 -0.00000 -0.00000 3.14204 A74 3.14137 -0.00000 0.00001 -0.00001 0.00000 3.14137 D1 -0.00692 0.00000 -0.00000 0.00002 0.00002 -0.00690 D2 3.08589 0.00000 0.00002 0.00001 0.00003 3.08592 D3 0.00173 -0.00000 0.00002 -0.00002 -0.00000 0.00172 D4 3.13745 0.00000 0.00005 0.00000 0.00005 3.13750 D5 -2.91249 -0.00000 0.00008 -0.00005 0.00004 -2.91245 D6 -0.81132 -0.00000 0.00009 -0.00004 0.00005 -0.81127 D7 1.28556 -0.00000 0.00007 -0.00006 0.00001 1.28557 D8 0.00203 -0.00000 0.00003 -0.00005 -0.00003 0.00200 D9 3.13611 -0.00000 0.00001 -0.00001 -0.00001 3.13610 D10 -0.00401 0.00000 -0.00004 0.00007 0.00004 -0.00397 D11 3.13797 -0.00000 0.00001 0.00000 0.00001 3.13798 D12 -0.00322 0.00000 -0.00002 0.00004 0.00002 -0.00320 D13 -3.12100 -0.00000 0.00003 -0.00000 0.00003 -3.12097 D14 0.00072 0.00000 -0.00001 0.00001 0.00001 0.00073 D15 -3.13349 -0.00000 0.00002 -0.00003 -0.00001 -3.13350 D16 0.00479 -0.00000 0.00004 -0.00007 -0.00004 0.00476 D17 -3.13717 0.00000 -0.00001 -0.00000 -0.00001 -3.13718 D18 3.12001 -0.00000 -0.00002 -0.00003 -0.00005 3.11996 D19 -0.02195 0.00000 -0.00006 0.00004 -0.00002 -0.02197 D20 1.78795 0.00000 -0.00019 0.00004 -0.00015 1.78780 D21 -0.32807 0.00000 -0.00022 0.00005 -0.00016 -0.32823 D22 -2.40317 0.00000 -0.00022 0.00006 -0.00016 -2.40334 D23 -1.32461 -0.00000 -0.00013 -0.00000 -0.00014 -1.32475 D24 2.84255 -0.00000 -0.00016 0.00001 -0.00015 2.84240 D25 0.76745 0.00000 -0.00016 0.00001 -0.00015 0.76730 D26 0.01042 -0.00000 -0.00002 -0.00001 -0.00003 0.01039 D27 -3.08452 -0.00000 -0.00004 -0.00000 -0.00004 -3.08456 D28 -0.00927 0.00000 0.00003 -0.00000 0.00003 -0.00924 D29 3.14061 0.00000 0.00001 0.00000 0.00001 3.14062 D30 1.13046 0.00000 -0.00007 0.00015 0.00007 1.13053 D31 -0.98285 0.00000 -0.00008 0.00014 0.00006 -0.98279 D32 -3.04612 0.00000 -0.00007 0.00015 0.00008 -3.04604 D33 -3.06047 -0.00000 -0.00004 0.00013 0.00009 -3.06038 D34 1.10941 -0.00000 -0.00005 0.00013 0.00008 1.10949 D35 -0.95386 0.00000 -0.00004 0.00014 0.00010 -0.95377 D36 -0.97307 -0.00000 -0.00004 0.00013 0.00008 -0.97299 D37 -3.08638 -0.00000 -0.00005 0.00012 0.00008 -3.08630 D38 1.13354 0.00000 -0.00004 0.00013 0.00010 1.13363 D39 -0.03708 0.00000 0.00002 0.00000 0.00003 -0.03705 D40 -3.12839 0.00000 0.00002 -0.00000 0.00002 -3.12837 D41 2.00152 -0.00000 0.00003 0.00001 0.00004 2.00156 D42 -1.08979 -0.00000 0.00002 0.00001 0.00003 -1.08976 D43 -2.18472 0.00000 0.00004 0.00001 0.00005 -2.18468 D44 1.00715 0.00000 0.00003 0.00001 0.00004 1.00718 D45 0.12844 0.00000 -0.00010 0.00002 -0.00008 0.12836 D46 -3.01562 0.00000 -0.00006 0.00002 -0.00004 -3.01566 D47 -1.90181 0.00000 -0.00010 0.00001 -0.00009 -1.90190 D48 1.23732 0.00000 -0.00006 0.00001 -0.00005 1.23727 D49 2.27582 0.00000 -0.00011 0.00001 -0.00010 2.27573 D50 -0.86823 0.00000 -0.00007 0.00001 -0.00006 -0.86829 D51 -3.11238 0.00000 -0.00001 0.00000 -0.00001 -3.11239 D52 -0.02171 0.00000 -0.00002 0.00001 -0.00001 -0.02172 D53 -0.01896 0.00000 -0.00000 0.00001 0.00000 -0.01896 D54 3.07171 0.00000 -0.00002 0.00002 0.00000 3.07171 D55 0.04718 -0.00000 0.00002 -0.00002 0.00001 0.04719 D56 -3.13295 0.00000 0.00002 0.00000 0.00002 -3.13293 D57 -3.04530 -0.00000 0.00002 -0.00002 -0.00000 -3.04530 D58 0.05776 0.00000 0.00001 -0.00000 0.00001 0.05776 D59 -3.14092 -0.00000 -0.00001 0.00001 0.00000 -3.14091 D60 -0.04479 -0.00000 -0.00000 -0.00001 -0.00001 -0.04481 D61 0.04976 -0.00000 0.00000 0.00000 0.00000 0.04976 D62 -3.13731 -0.00000 0.00001 -0.00002 -0.00001 -3.13732 D63 -3.11537 0.00000 0.00001 -0.00002 -0.00000 -3.11537 D64 0.07227 0.00000 0.00001 -0.00000 0.00001 0.07228 D65 0.07235 0.00000 0.00001 0.00000 0.00001 0.07236 D66 -3.02320 0.00000 0.00000 0.00002 0.00002 -3.02318 D67 -0.03392 -0.00000 -0.00000 0.00000 -0.00000 -0.03392 D68 3.05941 -0.00000 0.00000 -0.00001 -0.00001 3.05940 D69 3.07138 0.00000 -0.00001 0.00002 0.00000 3.07139 D70 -0.03085 -0.00000 -0.00001 -0.00000 -0.00001 -0.03085 D71 0.06399 0.00000 0.00006 0.00002 0.00007 0.06406 D72 -3.13071 0.00000 0.00008 0.00000 0.00008 -3.13063 D73 -3.07517 0.00000 0.00002 0.00002 0.00003 -3.07514 D74 0.01331 0.00000 0.00004 0.00000 0.00004 0.01336 D75 0.00383 0.00000 -0.00003 0.00002 -0.00001 0.00382 D76 3.13666 0.00000 -0.00001 0.00002 0.00000 3.13667 D77 -3.13134 -0.00000 -0.00007 -0.00001 -0.00007 -3.13141 D78 0.00150 -0.00000 -0.00005 -0.00001 -0.00005 0.00144 D79 -3.08765 -0.00000 -0.00055 -0.00006 -0.00061 -3.08826 D80 0.05392 -0.00000 -0.00053 -0.00006 -0.00059 0.05333 D81 0.06320 -0.00000 -0.00057 -0.00006 -0.00063 0.06257 D82 -3.07842 -0.00000 -0.00055 -0.00006 -0.00061 -3.07903 D83 -3.13945 -0.00000 0.00000 -0.00000 0.00000 -3.13945 D84 0.00669 -0.00000 -0.00004 -0.00000 -0.00005 0.00664 D85 0.00217 -0.00000 -0.00002 -0.00000 -0.00002 0.00215 D86 -3.13488 -0.00000 -0.00006 -0.00000 -0.00007 -3.13495 D87 3.13958 0.00000 -0.00000 0.00000 -0.00000 3.13958 D88 -0.00081 -0.00000 -0.00001 -0.00000 -0.00001 -0.00081 D89 -0.00203 0.00000 0.00002 0.00000 0.00002 -0.00202 D90 3.14076 0.00000 0.00001 -0.00000 0.00001 3.14077 D91 -0.00071 0.00000 0.00001 0.00000 0.00001 -0.00070 D92 -3.14084 -0.00000 -0.00001 -0.00000 -0.00001 -3.14085 D93 3.13644 0.00000 0.00005 0.00000 0.00005 3.13650 D94 -0.00369 0.00000 0.00004 0.00000 0.00004 -0.00365 D95 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D96 3.14107 0.00000 -0.00000 0.00000 -0.00000 3.14107 D97 3.13921 0.00000 0.00002 0.00000 0.00002 3.13923 D98 -0.00198 0.00000 0.00001 0.00000 0.00001 -0.00197 D99 0.00106 -0.00000 -0.00001 -0.00000 -0.00001 0.00105 D100 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D101 -3.14094 -0.00000 0.00000 -0.00000 0.00000 -3.14093 D102 0.00013 0.00000 0.00001 -0.00000 0.00001 0.00014 D103 0.00044 -0.00000 -0.00001 -0.00000 -0.00001 0.00043 D104 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D105 -3.14063 -0.00000 -0.00001 -0.00000 -0.00001 -3.14064 D106 -0.00025 -0.00000 -0.00001 -0.00000 -0.00001 -0.00026 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002650 0.000006 NO RMS Displacement 0.000432 0.000004 NO Predicted change in Energy=-1.100132D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174291 5.334868 7.729084 2 9 0 -0.348571 7.451436 1.363234 3 9 0 2.901348 10.173090 4.809132 4 8 0 2.667409 5.923001 5.013880 5 1 0 1.719219 5.727076 4.967983 6 7 0 5.257760 6.048113 1.670894 7 7 0 4.960383 8.128806 2.530151 8 7 0 4.756058 7.179409 3.487844 9 7 0 1.851770 7.721746 8.754023 10 7 0 -0.047629 9.149543 16.001112 11 6 0 5.257242 7.397641 1.466831 12 6 0 4.935142 5.951345 2.952035 13 6 0 4.374808 7.547153 4.837487 14 6 0 2.855323 7.325771 5.113522 15 6 0 1.976439 8.111665 4.076290 16 6 0 1.169043 7.415416 3.166524 17 6 0 0.429897 8.138953 2.238003 18 6 0 0.425016 9.536970 2.216301 19 6 0 1.250151 10.226640 3.095782 20 6 0 2.010257 9.506852 3.981915 21 6 0 2.499246 7.840982 6.461435 22 6 0 2.167268 7.118489 7.591566 23 6 0 1.759504 5.493441 9.362535 24 6 0 1.629561 6.844015 9.744366 25 6 0 1.271835 7.317870 11.095128 26 6 0 1.095706 6.424621 12.165595 27 6 0 0.756490 6.890886 13.429134 28 6 0 0.587899 8.269353 13.642276 29 6 0 0.763624 9.171890 12.578701 30 6 0 1.102373 8.695465 11.320073 31 6 0 0.237337 8.754761 14.943959 32 1 0 5.487629 7.852726 0.513155 33 1 0 4.821378 5.043074 3.524634 34 1 0 1.135891 6.333921 3.130847 35 1 0 -0.262371 10.038949 1.535915 36 1 0 2.498718 8.917952 6.585519 37 1 0 1.621485 4.614854 9.976758 38 1 0 1.225333 5.357740 12.025368 39 1 0 0.623178 6.195177 14.249576 40 1 0 0.633864 10.235452 12.743984 41 1 0 1.238332 9.386100 10.496749 42 1 0 4.627066 8.595538 4.974928 43 1 0 4.938299 6.937247 5.546772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167199 0.000000 3 F 5.697642 5.462929 0.000000 4 O 2.821595 4.975888 4.261444 0.000000 5 H 2.825703 4.499265 4.603228 0.969307 0.000000 6 N 6.835069 5.787479 5.693562 4.230972 4.847178 7 N 6.526661 5.477730 3.689510 4.036362 4.713436 8 N 5.296788 5.535811 3.761367 2.875726 3.677291 9 N 2.617577 7.716109 4.761603 4.229589 4.281399 10 N 9.376307 14.739119 11.619145 11.768657 11.686102 11 C 7.278422 5.607029 4.942098 4.632856 5.250377 12 C 5.551805 5.717708 5.040661 3.065065 3.802171 13 C 4.254152 5.864291 3.011218 2.363091 3.222090 14 C 3.356882 4.934105 2.863913 1.418803 1.966657 15 C 4.592673 3.633490 2.375287 2.479267 2.558817 16 C 5.114309 2.357181 3.647439 2.808047 2.529514 17 C 6.407633 1.357909 4.105665 4.197903 3.864232 18 C 7.149013 2.382354 3.641380 5.090731 4.874629 19 C 6.800805 3.641345 2.380103 4.920267 4.896043 20 C 5.610136 4.079987 1.386437 3.786923 3.917109 21 C 2.827214 5.852646 2.886264 2.408806 2.703228 22 C 1.788928 6.725505 4.196594 2.885100 3.003326 23 C 1.692736 8.500973 6.628454 4.463140 4.400943 24 C 2.575970 8.632806 6.087423 4.929797 4.906061 25 C 4.009611 9.866779 7.093754 6.393346 6.346077 26 C 4.693990 10.946748 8.451563 7.339544 7.258165 27 C 6.076341 12.129357 9.469831 8.683600 8.594904 28 C 6.789233 12.341833 9.327416 9.180356 9.109688 29 C 6.342831 11.401036 8.120250 8.450218 8.408504 30 C 5.033669 10.138614 6.914624 7.064274 7.038528 31 C 8.215953 13.655696 10.574654 10.608043 10.530097 32 H 8.329913 5.911421 5.525247 5.651018 6.210056 33 H 4.976908 6.099199 5.626146 2.762555 3.489198 34 H 4.818730 2.564551 4.546724 2.461750 2.020792 35 H 8.149910 2.594701 4.554236 6.133585 5.856453 36 H 3.775114 6.126172 2.212019 3.386479 3.661384 37 H 2.424058 9.280092 7.696519 5.237878 5.131707 38 H 4.399898 10.979155 8.835761 7.180534 7.084280 39 H 6.757434 12.983848 10.494562 9.463142 9.357799 40 H 7.178987 11.757440 8.252711 9.082238 9.053709 41 H 4.994844 9.470073 5.977788 6.640570 6.647328 42 H 4.922748 6.253820 2.343984 3.314246 4.084568 43 H 3.869089 6.761463 3.894093 2.543544 3.487404 6 7 8 9 10 6 N 0.000000 7 N 2.270691 0.000000 8 N 2.198373 1.363921 0.000000 9 N 8.035704 6.968914 6.038349 0.000000 10 N 15.592344 14.407946 13.547646 7.626705 0.000000 11 C 1.364869 1.324151 2.093635 8.050184 15.571004 12 C 1.324677 2.218098 1.351778 6.804746 14.329512 13 C 3.613037 2.450514 1.449870 4.662130 12.114129 14 C 4.388144 3.427821 2.505404 3.796993 11.414591 15 C 4.561934 3.360769 2.990259 4.695611 12.139828 16 C 4.563336 3.910008 3.609103 5.637384 13.008234 17 C 5.291642 4.539907 4.604182 6.682387 13.808421 18 C 5.985399 4.759305 5.092430 6.933431 13.798352 19 C 5.962493 4.299613 4.661621 6.217083 13.015065 20 C 5.277307 3.565091 3.633252 5.097523 12.199331 21 C 5.811460 4.647046 3.791190 2.385247 9.960138 22 C 6.763964 5.868574 4.852430 1.347132 8.930365 23 C 8.467987 7.992012 6.806895 2.311741 7.791247 24 C 8.886970 8.049222 7.002253 1.341852 6.875703 25 C 10.310968 9.360654 8.368378 2.445448 5.400435 26 C 11.296159 10.520540 9.448347 3.727331 4.841860 27 C 12.618554 11.747042 10.719563 4.873051 3.516136 28 C 13.040532 11.942265 11.030594 5.078608 2.596679 29 C 12.203913 10.939569 10.126855 4.232628 3.517319 30 C 10.834314 9.616032 8.774488 2.845055 4.841573 31 C 14.446621 13.296677 12.415440 6.479878 1.163887 32 H 2.156346 2.102969 3.136451 9.008248 16.498413 33 H 2.153343 3.245005 2.137650 6.583340 14.008313 34 H 4.382117 4.267223 3.734689 5.835978 13.227704 35 H 6.812989 5.649275 6.096853 7.870204 14.494106 36 H 6.324700 4.809216 4.208765 2.559661 9.756584 37 H 9.179549 8.885272 7.649085 3.346773 7.722836 38 H 11.133383 10.573011 9.416677 4.084439 5.639570 39 H 13.406127 12.644968 11.569974 5.834463 3.499448 40 H 12.709348 11.290665 10.583383 4.870503 3.500360 41 H 10.256397 8.882631 8.146694 2.486659 5.657533 42 H 4.219454 2.511150 2.057542 4.769417 11.989013 43 H 3.989366 3.243501 2.081115 4.519797 11.791818 11 12 13 14 15 11 C 0.000000 12 C 2.097940 0.000000 13 C 3.487459 2.532885 0.000000 14 C 4.367235 3.299504 1.560142 0.000000 15 C 4.252385 3.832083 2.578812 1.570324 0.000000 16 C 4.427488 4.046358 3.617514 2.577281 1.401544 17 C 4.944442 5.058923 4.761288 3.848709 2.402464 18 C 5.337495 5.808550 5.141094 4.380603 2.810332 19 C 5.168510 5.646058 4.469527 3.881094 2.441722 20 C 4.617070 4.717758 3.188029 2.598420 1.398784 21 C 5.722689 4.671210 2.498255 1.486305 2.456728 22 C 6.865730 5.527079 3.555550 2.580133 3.657866 23 C 8.843206 7.168603 5.615480 4.755245 5.903096 24 C 9.054511 7.606543 5.666414 4.814488 5.818449 25 C 10.420842 9.033115 6.988497 6.187657 7.098638 26 C 11.520795 9.992745 8.106403 7.323937 8.310155 27 C 12.791023 11.318722 9.345550 8.587410 9.510745 28 C 13.069204 11.770851 9.611792 8.875313 9.667523 29 C 12.116692 10.974797 8.695217 7.969457 8.653669 30 C 10.771892 9.604393 7.351963 6.593190 7.319645 31 C 14.445560 13.180848 10.987163 10.272942 11.024712 32 H 1.081516 3.141437 4.475667 5.326359 5.009135 33 H 3.157296 1.079707 2.862415 3.405972 4.220693 34 H 4.570119 3.822649 3.856830 2.805568 2.181916 35 H 6.119428 6.762251 6.213924 5.466317 3.896177 36 H 6.010139 5.285747 2.907648 2.197495 2.686839 37 H 9.663411 7.881197 6.526199 5.702849 6.867984 38 H 11.484781 9.820408 8.147291 7.369099 8.446070 39 H 13.649874 12.094914 10.222035 9.472497 10.440307 40 H 12.514111 11.521147 9.150645 8.463159 9.024516 41 H 10.081916 9.076709 6.726548 5.986547 6.587206 42 H 3.760163 3.343466 1.087030 2.184168 2.840336 43 H 4.118204 2.775729 1.092058 2.162741 3.509158 16 17 18 19 20 16 C 0.000000 17 C 1.389961 0.000000 18 C 2.440797 1.398193 0.000000 19 C 2.813283 2.401465 1.389237 0.000000 20 C 2.397208 2.722115 2.373034 1.371527 0.000000 21 C 3.578685 4.712575 5.019957 4.310362 3.026921 22 C 4.545945 5.720178 6.146378 5.542001 4.331110 23 C 6.514076 7.715280 8.318632 7.869867 6.717248 24 C 6.618654 7.711131 8.085462 7.469255 6.359361 25 C 7.929870 8.934859 9.191032 8.511812 7.478951 26 C 9.053747 10.096500 10.446291 9.835686 8.792564 27 C 10.284284 11.265245 11.525591 10.869641 9.882568 28 C 10.526552 11.406112 11.497229 10.747003 9.842615 29 C 9.583247 10.397517 10.374356 9.553792 8.693159 30 C 8.253685 9.123920 9.167638 8.366916 7.438492 31 C 11.889907 12.722327 12.753052 11.982133 11.129928 32 H 5.087415 5.351418 5.600664 5.501059 5.182716 33 H 4.369875 5.524942 6.421436 6.309273 5.294981 34 H 1.082591 2.133949 3.406062 3.894553 3.399459 35 H 3.404519 2.140595 1.089683 2.180857 3.380958 36 H 3.964237 4.877268 4.875806 3.930629 2.713697 37 H 7.377475 8.586471 9.267333 8.886949 7.747318 38 H 9.094851 10.205899 10.692252 10.170757 9.084513 39 H 11.163378 12.169368 12.490258 11.876570 10.877318 40 H 9.998337 10.715061 10.552895 9.667868 8.899391 41 H 7.590823 8.391413 8.321662 7.448553 6.561517 42 H 4.076878 5.031446 5.114053 4.194668 2.943511 43 H 4.483472 5.719942 6.182258 5.516330 4.198223 21 22 23 24 25 21 C 0.000000 22 C 1.381811 0.000000 23 C 3.804543 2.437906 0.000000 24 C 3.539482 2.235847 1.409515 0.000000 25 C 4.821960 3.621671 2.562858 1.475488 0.000000 26 C 6.042636 4.748836 3.027354 2.514606 1.405281 27 C 7.244909 6.009933 4.415441 3.787078 2.428061 28 C 7.443200 6.358457 5.233978 4.279059 2.803756 29 C 6.496510 5.572987 4.986631 3.768594 2.428303 30 C 5.127159 4.186002 3.810084 2.487699 1.406090 31 C 8.826349 7.775584 6.641197 5.711830 4.236548 32 H 6.656771 7.852885 9.888209 10.055717 11.403383 33 H 4.673905 5.281248 6.607495 7.219152 8.665237 34 H 3.901638 4.645137 6.318958 6.651506 8.025983 35 H 6.059565 7.148646 9.273921 9.009200 10.056671 36 H 1.084095 2.088075 4.470519 3.877495 4.939847 37 H 4.851378 3.500744 1.080849 2.241257 2.946065 38 H 6.224684 4.862723 2.719271 2.752341 2.170165 39 H 8.178231 6.896798 5.066246 4.661622 3.410533 40 H 6.977360 6.214032 5.931942 4.635834 3.411454 41 H 4.501228 3.800667 4.087892 2.679801 2.153313 42 H 2.703086 3.883178 6.090732 5.899187 7.095552 43 H 2.757232 3.448572 5.171979 5.345675 6.661238 26 27 28 29 30 26 C 0.000000 27 C 1.388885 0.000000 28 C 2.416917 1.404999 0.000000 29 C 2.797932 2.434392 1.405932 0.000000 30 C 2.423157 2.797192 2.416378 1.387759 0.000000 31 C 3.726346 2.457284 1.432793 2.458744 3.726172 32 H 12.534267 13.788812 14.019798 13.024354 11.693167 33 H 9.510810 10.864476 11.432318 10.746563 9.377623 34 H 9.035293 10.320313 10.702164 9.871909 8.522994 35 H 11.309193 12.344919 12.264518 11.124189 9.969815 36 H 6.270758 7.347069 7.339600 6.244459 4.941182 37 H 2.888375 4.224623 5.278227 5.317199 4.327281 38 H 1.083836 2.130941 3.390899 3.881635 3.413645 39 H 2.149164 1.083932 2.161542 3.416485 3.881116 40 H 3.882044 3.416224 2.162079 1.084122 2.149089 41 H 3.402316 3.880354 3.400666 2.146103 1.083200 42 H 8.299945 9.453084 9.567873 8.548434 7.259084 43 H 7.670537 8.923078 9.286424 8.477592 7.150990 31 32 33 34 35 31 C 0.000000 32 H 15.382696 0.000000 33 H 12.852666 4.172175 0.000000 34 H 12.092041 5.300633 3.924815 0.000000 35 H 13.478668 6.236032 7.399883 4.269212 0.000000 36 H 8.660485 6.851416 5.456963 4.524297 5.863339 37 H 6.612699 10.723370 7.214748 7.075132 10.208700 38 H 4.586291 12.526898 9.235422 8.948376 11.582556 39 H 2.680021 14.666275 11.574827 11.131409 13.311498 40 H 2.681337 13.372718 11.379475 10.386836 11.245562 41 H 4.601984 10.958098 8.961611 7.973882 9.109054 42 H 10.893881 4.604319 3.842019 4.550148 6.149539 43 H 10.663467 5.145596 2.773193 4.545218 7.263229 36 37 38 39 40 36 H 0.000000 37 H 5.548577 0.000000 38 H 6.624846 2.214863 0.000000 39 H 8.346792 4.663798 2.451733 0.000000 40 H 6.568118 6.342243 4.965714 4.311698 0.000000 41 H 4.135874 4.814768 4.308657 4.964284 2.477266 42 H 2.688460 7.063828 8.471353 10.383254 8.887812 43 H 3.309644 6.001629 7.632376 9.742164 9.011447 41 42 43 41 H 0.000000 42 H 6.526792 0.000000 43 H 6.647474 1.781516 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100170 0.0578079 0.0546138 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7479423118 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.000578 -0.000323 0.000185 Rot= 1.000000 0.000006 -0.000002 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2878 79. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 399. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2860 2610. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271580 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000002216 -0.000005015 0.000001381 2 9 0.000001535 0.000004730 0.000001938 3 9 0.000008014 0.000003374 0.000006702 4 8 -0.000001539 -0.000003953 -0.000003762 5 1 -0.000000834 0.000000794 0.000001146 6 7 0.000000200 -0.000001983 0.000002123 7 7 0.000001131 -0.000001022 -0.000002196 8 7 -0.000001929 -0.000002729 0.000002053 9 7 0.000000432 -0.000003029 -0.000003950 10 7 0.000001621 -0.000000593 0.000000984 11 6 -0.000001537 0.000003180 -0.000000135 12 6 -0.000002339 -0.000002368 -0.000006218 13 6 -0.000003288 -0.000002272 0.000000576 14 6 0.000004367 0.000005883 -0.000000756 15 6 0.000003142 -0.000004662 0.000005225 16 6 -0.000001169 0.000005140 -0.000003249 17 6 -0.000003554 -0.000002102 -0.000003268 18 6 0.000002470 0.000004709 0.000002957 19 6 0.000004582 -0.000000351 0.000003316 20 6 -0.000010760 0.000000505 -0.000010056 21 6 -0.000002003 -0.000002037 0.000000803 22 6 -0.000000240 0.000008542 0.000003214 23 6 0.000000890 0.000001960 -0.000002522 24 6 -0.000001298 -0.000001712 0.000001700 25 6 0.000000236 -0.000001056 0.000001499 26 6 0.000000219 -0.000000648 -0.000003262 27 6 -0.000000106 0.000000508 0.000001364 28 6 0.000000834 -0.000001150 0.000000877 29 6 0.000001634 0.000000348 -0.000000413 30 6 0.000001683 -0.000000617 0.000000529 31 6 0.000002052 -0.000001254 0.000000143 32 1 -0.000000443 -0.000000693 -0.000000408 33 1 -0.000003047 -0.000000158 0.000000516 34 1 -0.000000929 0.000001300 0.000001912 35 1 -0.000000304 0.000001652 0.000000161 36 1 0.000000773 0.000000388 -0.000001006 37 1 -0.000001334 -0.000000836 -0.000000697 38 1 -0.000001165 -0.000000649 0.000000028 39 1 -0.000000077 -0.000000825 -0.000000257 40 1 0.000002246 -0.000000582 0.000000846 41 1 0.000001444 -0.000000223 0.000000428 42 1 0.000000457 -0.000000493 -0.000000770 43 1 0.000000149 -0.000000003 0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010760 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009584 RMS 0.000001214 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.31D-09 DEPred=-1.10D-09 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.34D-03 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00049 0.00319 0.00767 0.01009 0.01162 Eigenvalues --- 0.01254 0.01473 0.01503 0.01620 0.01733 Eigenvalues --- 0.01749 0.01764 0.01948 0.02017 0.02018 Eigenvalues --- 0.02032 0.02083 0.02088 0.02117 0.02127 Eigenvalues --- 0.02129 0.02147 0.02159 0.02165 0.02217 Eigenvalues --- 0.02243 0.02332 0.02352 0.02414 0.02464 Eigenvalues --- 0.02492 0.03462 0.03730 0.04675 0.04856 Eigenvalues --- 0.05476 0.06478 0.06905 0.06995 0.07518 Eigenvalues --- 0.07933 0.08275 0.09426 0.12209 0.13125 Eigenvalues --- 0.15511 0.15783 0.15969 0.15989 0.16000 Eigenvalues --- 0.16004 0.16009 0.16019 0.16068 0.16136 Eigenvalues --- 0.16423 0.17771 0.20060 0.22031 0.22341 Eigenvalues --- 0.22629 0.22985 0.23310 0.23719 0.23888 Eigenvalues --- 0.23970 0.24123 0.24541 0.24743 0.24968 Eigenvalues --- 0.25094 0.25141 0.25328 0.25779 0.26195 Eigenvalues --- 0.26742 0.28240 0.31326 0.32968 0.33573 Eigenvalues --- 0.34393 0.34822 0.35028 0.35139 0.35331 Eigenvalues --- 0.35385 0.35403 0.35487 0.35566 0.35675 Eigenvalues --- 0.35896 0.35952 0.36211 0.38154 0.38482 Eigenvalues --- 0.39054 0.40189 0.40801 0.41312 0.41952 Eigenvalues --- 0.42541 0.43119 0.44408 0.44917 0.44959 Eigenvalues --- 0.45814 0.46096 0.46136 0.47185 0.47847 Eigenvalues --- 0.48777 0.50110 0.50401 0.50694 0.50930 Eigenvalues --- 0.52755 0.53292 0.54025 0.54971 0.58414 Eigenvalues --- 0.59503 0.64919 1.25749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-8.66849802D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.76883 -0.76883 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033038 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38058 0.00000 -0.00001 0.00001 0.00000 3.38059 R2 3.19881 -0.00000 0.00000 -0.00000 0.00000 3.19881 R3 2.56608 -0.00000 0.00000 -0.00000 -0.00000 2.56607 R4 2.61999 0.00001 -0.00000 0.00001 0.00001 2.61999 R5 1.83173 -0.00000 -0.00000 -0.00000 -0.00000 1.83172 R6 2.68115 0.00000 -0.00000 0.00000 -0.00000 2.68115 R7 2.57923 0.00000 -0.00000 0.00000 0.00000 2.57923 R8 2.50328 -0.00000 -0.00000 -0.00000 -0.00000 2.50327 R9 2.57744 0.00000 -0.00000 0.00000 0.00000 2.57744 R10 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R11 2.55449 0.00000 -0.00000 0.00000 0.00000 2.55449 R12 2.73986 0.00000 -0.00000 0.00000 -0.00000 2.73986 R13 2.54571 -0.00000 -0.00000 -0.00000 -0.00001 2.54571 R14 2.53573 0.00000 0.00000 0.00000 0.00000 2.53574 R15 2.19943 0.00000 0.00000 0.00000 0.00000 2.19943 R16 2.04377 0.00000 -0.00000 -0.00000 -0.00000 2.04377 R17 2.04035 0.00000 -0.00000 -0.00000 -0.00000 2.04035 R18 2.94824 -0.00000 0.00000 -0.00001 -0.00001 2.94823 R19 2.05419 0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06369 0.00000 -0.00000 -0.00000 -0.00000 2.06369 R21 2.96748 -0.00000 0.00001 0.00000 0.00001 2.96749 R22 2.80871 0.00000 -0.00000 0.00000 0.00000 2.80871 R23 2.64853 0.00000 -0.00000 -0.00000 -0.00000 2.64853 R24 2.64332 0.00000 -0.00000 -0.00000 -0.00000 2.64332 R25 2.62665 0.00000 -0.00000 -0.00000 -0.00000 2.62664 R26 2.04580 0.00000 0.00000 -0.00000 -0.00000 2.04580 R27 2.64220 0.00000 0.00000 0.00000 0.00001 2.64221 R28 2.62528 0.00000 -0.00000 -0.00000 -0.00000 2.62528 R29 2.05920 0.00000 -0.00000 -0.00000 -0.00000 2.05920 R30 2.59181 -0.00000 -0.00000 -0.00001 -0.00001 2.59180 R31 2.61124 -0.00000 0.00000 0.00000 0.00000 2.61125 R32 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R33 2.66360 -0.00000 -0.00000 -0.00000 -0.00000 2.66359 R34 2.04251 0.00000 0.00000 -0.00000 -0.00000 2.04251 R35 2.78827 -0.00000 0.00000 0.00000 0.00001 2.78827 R36 2.65560 -0.00000 -0.00000 -0.00000 -0.00000 2.65560 R37 2.65712 0.00000 0.00000 0.00000 0.00000 2.65713 R38 2.62461 0.00000 -0.00000 0.00000 0.00000 2.62461 R39 2.04815 -0.00000 -0.00000 -0.00000 -0.00000 2.04815 R40 2.65506 -0.00000 0.00000 0.00000 0.00000 2.65506 R41 2.04833 -0.00000 -0.00000 -0.00000 -0.00000 2.04833 R42 2.65683 0.00000 -0.00000 0.00000 0.00000 2.65683 R43 2.70759 -0.00000 -0.00000 -0.00000 -0.00000 2.70758 R44 2.62249 -0.00000 -0.00000 -0.00000 -0.00000 2.62248 R45 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R46 2.04695 0.00000 -0.00000 -0.00000 -0.00000 2.04695 A1 1.55061 -0.00000 0.00000 -0.00000 0.00000 1.55061 A2 1.90999 -0.00000 0.00000 -0.00000 0.00000 1.91000 A3 1.78926 0.00000 0.00000 0.00000 0.00000 1.78927 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91156 -0.00000 -0.00000 -0.00000 -0.00000 1.91156 A6 2.11351 -0.00000 0.00001 -0.00000 0.00000 2.11351 A7 2.25782 0.00000 -0.00001 0.00000 -0.00000 2.25781 A8 1.96354 0.00000 0.00000 0.00000 0.00001 1.96355 A9 2.01086 -0.00000 -0.00000 -0.00000 -0.00000 2.01085 A10 2.15054 0.00000 0.00000 0.00000 0.00000 2.15055 A11 2.12176 0.00000 -0.00000 0.00000 0.00000 2.12176 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.21431 0.00000 -0.00000 0.00001 0.00000 2.21432 A14 2.14131 -0.00000 0.00000 -0.00001 -0.00000 2.14131 A15 1.96580 -0.00000 -0.00000 -0.00000 -0.00000 1.96580 A16 1.87685 -0.00000 0.00001 -0.00000 0.00001 1.87685 A17 1.90420 0.00000 -0.00000 0.00000 -0.00000 1.90420 A18 1.91824 0.00000 0.00000 0.00000 0.00001 1.91825 A19 1.88429 -0.00000 -0.00000 -0.00000 -0.00001 1.88428 A20 1.91429 -0.00000 -0.00000 -0.00000 -0.00000 1.91428 A21 1.83057 -0.00000 0.00000 -0.00001 -0.00001 1.83057 A22 1.95443 0.00000 0.00000 0.00000 0.00000 1.95443 A23 1.95485 0.00000 0.00000 0.00001 0.00001 1.95486 A24 1.93608 0.00000 0.00001 0.00000 0.00001 1.93609 A25 1.92260 0.00000 0.00001 0.00001 0.00002 1.92263 A26 1.86654 -0.00000 -0.00002 -0.00001 -0.00003 1.86651 A27 2.09735 0.00000 -0.00000 0.00000 -0.00000 2.09735 A28 2.12965 -0.00000 0.00000 -0.00000 0.00000 2.12965 A29 2.05514 -0.00000 0.00000 -0.00000 0.00000 2.05514 A30 2.07302 0.00000 -0.00000 0.00000 0.00000 2.07302 A31 2.13566 -0.00000 -0.00000 -0.00001 -0.00001 2.13565 A32 2.07341 0.00000 0.00000 0.00001 0.00001 2.07342 A33 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A34 2.08776 0.00000 0.00000 0.00000 0.00000 2.08776 A35 2.13259 -0.00000 -0.00000 -0.00000 -0.00001 2.13258 A36 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A37 2.06292 -0.00000 -0.00000 -0.00000 -0.00001 2.06292 A38 2.14273 0.00000 0.00000 0.00000 0.00000 2.14274 A39 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 A40 2.04271 -0.00000 0.00000 -0.00001 -0.00000 2.04270 A41 2.08231 0.00000 -0.00000 0.00000 0.00000 2.08231 A42 2.15754 0.00000 -0.00000 0.00000 0.00000 2.15754 A43 2.23702 0.00000 0.00000 0.00000 0.00000 2.23703 A44 2.03563 -0.00000 -0.00000 -0.00001 -0.00001 2.03563 A45 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A46 1.96175 -0.00000 -0.00000 -0.00000 -0.00000 1.96174 A47 2.19350 -0.00000 0.00000 -0.00000 0.00000 2.19350 A48 2.12689 0.00000 -0.00000 0.00001 0.00000 2.12689 A49 1.95385 0.00000 -0.00000 0.00000 0.00000 1.95386 A50 2.09846 -0.00000 -0.00001 -0.00000 -0.00001 2.09845 A51 2.23085 -0.00000 0.00001 0.00000 0.00001 2.23086 A52 1.99497 -0.00000 -0.00000 -0.00000 -0.00000 1.99497 A53 2.10103 0.00000 -0.00001 0.00000 -0.00001 2.10102 A54 2.18716 0.00000 0.00001 0.00000 0.00001 2.18717 A55 2.12187 0.00000 0.00001 0.00000 0.00001 2.12188 A56 2.08325 -0.00000 -0.00000 -0.00000 -0.00001 2.08325 A57 2.07806 0.00000 -0.00000 -0.00000 -0.00000 2.07806 A58 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A59 2.10848 0.00000 0.00001 0.00000 0.00001 2.10849 A60 2.06846 -0.00000 -0.00001 -0.00000 -0.00001 2.06845 A61 2.09058 0.00000 0.00000 -0.00000 0.00000 2.09058 A62 2.09806 -0.00000 -0.00000 -0.00000 -0.00000 2.09806 A63 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A64 2.09447 -0.00000 -0.00000 0.00000 -0.00000 2.09447 A65 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A66 2.09482 0.00000 0.00000 0.00000 0.00000 2.09482 A67 2.09004 -0.00000 -0.00000 -0.00000 -0.00000 2.09004 A68 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A69 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A70 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A71 2.08053 -0.00000 -0.00000 -0.00000 -0.00000 2.08053 A72 2.09568 -0.00000 -0.00000 -0.00000 -0.00000 2.09567 A73 3.14204 0.00000 -0.00000 0.00000 -0.00000 3.14204 A74 3.14137 -0.00000 0.00000 -0.00000 0.00000 3.14138 D1 -0.00690 -0.00000 0.00001 -0.00001 0.00000 -0.00690 D2 3.08592 -0.00000 0.00002 -0.00002 0.00001 3.08592 D3 0.00172 0.00000 -0.00000 0.00002 0.00001 0.00174 D4 3.13750 0.00000 0.00004 0.00001 0.00005 3.13754 D5 -2.91245 -0.00000 0.00003 -0.00005 -0.00003 -2.91248 D6 -0.81127 -0.00000 0.00004 -0.00006 -0.00002 -0.81129 D7 1.28557 -0.00000 0.00001 -0.00006 -0.00005 1.28552 D8 0.00200 0.00000 -0.00002 0.00003 0.00001 0.00201 D9 3.13610 0.00000 -0.00001 0.00001 0.00000 3.13610 D10 -0.00397 -0.00000 0.00003 -0.00004 -0.00001 -0.00399 D11 3.13798 -0.00000 0.00001 -0.00001 0.00000 3.13798 D12 -0.00320 -0.00000 0.00001 -0.00002 -0.00000 -0.00321 D13 -3.12097 -0.00000 0.00002 -0.00003 -0.00001 -3.12098 D14 0.00073 -0.00000 0.00000 -0.00001 -0.00000 0.00072 D15 -3.13350 0.00000 -0.00001 0.00001 0.00000 -3.13350 D16 0.00476 0.00000 -0.00003 0.00004 0.00001 0.00477 D17 -3.13718 0.00000 -0.00001 0.00001 -0.00000 -3.13718 D18 3.11996 0.00000 -0.00004 0.00005 0.00001 3.11997 D19 -0.02197 0.00000 -0.00002 0.00002 -0.00000 -0.02197 D20 1.78780 0.00000 -0.00012 0.00007 -0.00005 1.78775 D21 -0.32823 0.00000 -0.00013 0.00007 -0.00006 -0.32829 D22 -2.40334 0.00000 -0.00013 0.00007 -0.00006 -2.40340 D23 -1.32475 0.00000 -0.00011 0.00005 -0.00005 -1.32480 D24 2.84240 0.00000 -0.00011 0.00005 -0.00006 2.84234 D25 0.76730 0.00000 -0.00011 0.00005 -0.00006 0.76724 D26 0.01039 0.00000 -0.00002 0.00001 -0.00001 0.01037 D27 -3.08456 0.00000 -0.00003 0.00001 -0.00002 -3.08458 D28 -0.00924 0.00000 0.00002 0.00000 0.00002 -0.00922 D29 3.14062 -0.00000 0.00001 -0.00000 0.00001 3.14063 D30 1.13053 -0.00000 0.00006 -0.00009 -0.00003 1.13050 D31 -0.98279 -0.00000 0.00005 -0.00008 -0.00003 -0.98282 D32 -3.04604 0.00000 0.00006 -0.00008 -0.00001 -3.04605 D33 -3.06038 -0.00000 0.00007 -0.00009 -0.00002 -3.06040 D34 1.10949 -0.00000 0.00006 -0.00008 -0.00002 1.10946 D35 -0.95377 0.00000 0.00008 -0.00008 -0.00000 -0.95377 D36 -0.97299 -0.00000 0.00006 -0.00009 -0.00002 -0.97301 D37 -3.08630 -0.00000 0.00006 -0.00009 -0.00003 -3.08633 D38 1.13363 0.00000 0.00007 -0.00008 -0.00001 1.13362 D39 -0.03705 0.00000 0.00002 -0.00001 0.00002 -0.03703 D40 -3.12837 0.00000 0.00001 0.00000 0.00002 -3.12836 D41 2.00156 -0.00000 0.00003 -0.00002 0.00001 2.00158 D42 -1.08976 -0.00000 0.00002 -0.00001 0.00001 -1.08975 D43 -2.18468 -0.00000 0.00004 -0.00001 0.00003 -2.18465 D44 1.00718 0.00000 0.00003 0.00000 0.00003 1.00721 D45 0.12836 0.00000 -0.00006 0.00002 -0.00004 0.12832 D46 -3.01566 0.00000 -0.00003 0.00002 -0.00001 -3.01567 D47 -1.90190 0.00000 -0.00007 0.00002 -0.00005 -1.90195 D48 1.23727 0.00000 -0.00004 0.00002 -0.00002 1.23725 D49 2.27573 0.00000 -0.00007 0.00001 -0.00006 2.27567 D50 -0.86829 0.00000 -0.00004 0.00002 -0.00003 -0.86831 D51 -3.11239 0.00000 -0.00001 0.00001 0.00001 -3.11239 D52 -0.02172 0.00000 -0.00001 0.00002 0.00001 -0.02171 D53 -0.01896 0.00000 0.00000 0.00000 0.00001 -0.01895 D54 3.07171 0.00000 0.00000 0.00001 0.00001 3.07173 D55 0.04719 0.00000 0.00000 0.00001 0.00002 0.04720 D56 -3.13293 -0.00000 0.00001 -0.00002 -0.00001 -3.13294 D57 -3.04530 0.00000 -0.00000 0.00002 0.00002 -3.04528 D58 0.05776 -0.00000 0.00000 -0.00001 -0.00001 0.05776 D59 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D60 -0.04481 -0.00000 -0.00001 0.00000 -0.00001 -0.04481 D61 0.04976 -0.00000 0.00000 -0.00001 -0.00001 0.04975 D62 -3.13732 -0.00000 -0.00001 -0.00000 -0.00001 -3.13733 D63 -3.11537 0.00000 -0.00000 0.00001 0.00000 -3.11537 D64 0.07228 0.00000 0.00001 0.00000 0.00001 0.07229 D65 0.07236 0.00000 0.00001 0.00000 0.00001 0.07237 D66 -3.02318 0.00000 0.00002 -0.00000 0.00001 -3.02317 D67 -0.03392 -0.00000 -0.00000 -0.00001 -0.00001 -0.03393 D68 3.05940 -0.00000 -0.00001 -0.00001 -0.00002 3.05939 D69 3.07139 -0.00000 0.00000 -0.00002 -0.00002 3.07137 D70 -0.03085 0.00000 -0.00001 0.00002 0.00001 -0.03084 D71 0.06406 -0.00000 0.00005 0.00001 0.00006 0.06412 D72 -3.13063 0.00000 0.00006 0.00000 0.00007 -3.13056 D73 -3.07514 0.00000 0.00002 0.00001 0.00003 -3.07511 D74 0.01336 0.00000 0.00003 0.00000 0.00004 0.01339 D75 0.00382 -0.00000 -0.00001 -0.00001 -0.00002 0.00379 D76 3.13667 -0.00000 0.00000 -0.00001 -0.00000 3.13666 D77 -3.13141 -0.00000 -0.00005 -0.00001 -0.00006 -3.13147 D78 0.00144 0.00000 -0.00004 0.00000 -0.00004 0.00140 D79 -3.08826 -0.00000 -0.00047 -0.00005 -0.00052 -3.08878 D80 0.05333 -0.00000 -0.00046 -0.00005 -0.00051 0.05282 D81 0.06257 -0.00000 -0.00048 -0.00006 -0.00054 0.06203 D82 -3.07903 -0.00000 -0.00047 -0.00006 -0.00053 -3.07956 D83 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D84 0.00664 -0.00000 -0.00004 -0.00001 -0.00004 0.00660 D85 0.00215 -0.00000 -0.00001 -0.00000 -0.00002 0.00214 D86 -3.13495 -0.00000 -0.00005 -0.00000 -0.00006 -3.13500 D87 3.13958 0.00000 -0.00000 0.00000 0.00000 3.13958 D88 -0.00081 0.00000 -0.00001 0.00000 -0.00000 -0.00082 D89 -0.00202 0.00000 0.00001 0.00000 0.00002 -0.00200 D90 3.14077 0.00000 0.00001 0.00000 0.00001 3.14078 D91 -0.00070 -0.00000 0.00001 0.00000 0.00001 -0.00070 D92 -3.14085 -0.00000 -0.00001 -0.00000 -0.00001 -3.14085 D93 3.13650 0.00000 0.00004 0.00000 0.00004 3.13654 D94 -0.00365 0.00000 0.00003 0.00000 0.00003 -0.00361 D95 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00091 D96 3.14107 0.00000 -0.00000 0.00000 -0.00000 3.14107 D97 3.13923 0.00000 0.00002 0.00000 0.00002 3.13925 D98 -0.00197 0.00000 0.00001 0.00000 0.00001 -0.00196 D99 0.00105 -0.00000 -0.00000 -0.00000 -0.00001 0.00105 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14093 -0.00000 0.00000 -0.00000 0.00000 -3.14093 D102 0.00014 -0.00000 0.00001 0.00000 0.00001 0.00015 D103 0.00043 -0.00000 -0.00001 0.00000 -0.00000 0.00042 D104 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.14064 -0.00000 -0.00001 -0.00000 -0.00001 -3.14065 D106 -0.00026 -0.00000 -0.00000 -0.00000 -0.00001 -0.00026 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002071 0.000006 NO RMS Displacement 0.000330 0.000004 NO Predicted change in Energy=-9.810442D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174564 5.334859 7.729130 2 9 0 -0.348728 7.451258 1.363454 3 9 0 2.901296 10.173104 4.809108 4 8 0 2.667604 5.923003 5.013889 5 1 0 1.719427 5.727011 4.968067 6 7 0 5.257812 6.048186 1.670825 7 7 0 4.960247 8.128879 2.530008 8 7 0 4.756088 7.179500 3.487756 9 7 0 1.851845 7.721725 8.754024 10 7 0 -0.047846 9.149602 16.001013 11 6 0 5.257125 7.397705 1.466700 12 6 0 4.935274 5.951433 2.951986 13 6 0 4.374885 7.547255 4.837409 14 6 0 2.855431 7.325783 5.113527 15 6 0 1.976429 8.111628 4.076350 16 6 0 1.169008 7.415332 3.166644 17 6 0 0.429763 8.138821 2.238167 18 6 0 0.424806 9.536840 2.216462 19 6 0 1.249967 10.226558 3.095880 20 6 0 2.010164 9.506816 3.981967 21 6 0 2.499362 7.840980 6.461447 22 6 0 2.167415 7.118479 7.591584 23 6 0 1.759725 5.493426 9.362570 24 6 0 1.629658 6.843994 9.744374 25 6 0 1.271854 7.317857 11.095116 26 6 0 1.095134 6.424580 12.165462 27 6 0 0.755857 6.890864 13.428977 28 6 0 0.587794 8.269380 13.642219 29 6 0 0.764100 9.171946 12.578763 30 6 0 1.102905 8.695500 11.320158 31 6 0 0.237170 8.754806 14.943877 32 1 0 5.487403 7.852778 0.512993 33 1 0 4.821648 5.043176 3.524634 34 1 0 1.135913 6.333835 3.130990 35 1 0 -0.262660 10.038775 1.536124 36 1 0 2.498784 8.917951 6.585519 37 1 0 1.621800 4.614831 9.976802 38 1 0 1.224305 5.357657 12.025158 39 1 0 0.622082 6.195131 14.249323 40 1 0 0.634747 10.235545 12.744120 41 1 0 1.239310 9.386157 10.496928 42 1 0 4.627090 8.595655 4.974817 43 1 0 4.938445 6.937398 5.546679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167146 0.000000 3 F 5.697657 5.462933 0.000000 4 O 2.821620 4.975891 4.261445 0.000000 5 H 2.825669 4.499280 4.603242 0.969305 0.000000 6 N 6.835080 5.787605 5.693588 4.230949 4.847178 7 N 6.526671 5.477703 3.689502 4.036305 4.713386 8 N 5.296812 5.535851 3.761368 2.875697 3.677276 9 N 2.617572 7.715970 4.761614 4.229595 4.281342 10 N 9.376322 14.738827 11.619111 11.768666 11.686029 11 C 7.278430 5.607059 4.942110 4.632808 5.250342 12 C 5.551828 5.717830 5.040682 3.065058 3.802187 13 C 4.254193 5.864307 3.011204 2.363081 3.222083 14 C 3.356894 4.934108 2.863916 1.418802 1.966656 15 C 4.592658 3.633489 2.375289 2.479271 2.558830 16 C 5.114274 2.357182 3.647440 2.808050 2.529528 17 C 6.407590 1.357907 4.105670 4.197905 3.864248 18 C 7.148973 2.382358 3.641380 5.090733 4.874646 19 C 6.800780 3.641348 2.380104 4.920268 4.896060 20 C 5.610124 4.079988 1.386441 3.786926 3.917123 21 C 2.827217 5.852609 2.886275 2.408810 2.703211 22 C 1.788930 6.725423 4.196605 2.885111 3.003285 23 C 1.692737 8.500854 6.628468 4.463161 4.400891 24 C 2.575969 8.632647 6.087437 4.929812 4.905998 25 C 4.009616 9.866576 7.093759 6.393361 6.346010 26 C 4.694007 10.946331 8.451604 7.339567 7.258019 27 C 6.076359 12.128932 9.469856 8.683620 8.594768 28 C 6.789247 12.341574 9.327396 9.180369 9.109618 29 C 6.342837 11.400978 8.120189 8.450224 8.408503 30 C 5.033671 10.138606 6.914572 7.064281 7.038544 31 C 8.215966 13.655416 10.574625 10.608053 10.530025 32 H 8.329914 5.911424 5.525257 5.650962 6.210010 33 H 4.976939 6.099372 5.626170 2.762586 3.489256 34 H 4.818677 2.564561 4.546719 2.461741 2.020786 35 H 8.149860 2.594700 4.554238 6.133586 5.856467 36 H 3.775118 6.126130 2.212027 3.386479 3.661373 37 H 2.424049 9.279981 7.696530 5.237893 5.131657 38 H 4.399928 10.978594 8.835849 7.180573 7.084075 39 H 6.757453 12.983294 10.494606 9.463163 9.357618 40 H 7.178989 11.757510 8.252610 9.082236 9.053751 41 H 4.994840 9.470272 5.977691 6.640571 6.647419 42 H 4.922795 6.253827 2.343964 3.314240 4.084565 43 H 3.869142 6.761480 3.894070 2.543537 3.487392 6 7 8 9 10 6 N 0.000000 7 N 2.270688 0.000000 8 N 2.198372 1.363921 0.000000 9 N 8.035736 6.968952 6.038394 0.000000 10 N 15.592404 14.408012 13.547718 7.626697 0.000000 11 C 1.364870 1.324151 2.093638 8.050218 15.571066 12 C 1.324676 2.218097 1.351778 6.804786 14.329580 13 C 3.613035 2.450516 1.449869 4.662193 12.114211 14 C 4.388153 3.427795 2.505399 3.796995 11.414582 15 C 4.561997 3.360749 2.990286 4.695549 12.139714 16 C 4.563428 3.909980 3.609137 5.637283 13.008053 17 C 5.291756 4.539884 4.604221 6.682266 13.808176 18 C 5.985514 4.759295 5.092470 6.933310 13.798086 19 C 5.962583 4.299610 4.661654 6.216995 13.014861 20 C 5.277378 3.565092 3.633282 5.097464 12.199200 21 C 5.811473 4.647048 3.791201 2.385248 9.960124 22 C 6.763984 5.868591 4.852459 1.347129 8.930360 23 C 8.468017 7.992048 6.806943 2.311738 7.791268 24 C 8.887014 8.049274 7.002313 1.341854 6.875709 25 C 10.311023 9.360719 8.368449 2.445447 5.400437 26 C 11.296325 10.520727 9.448548 3.727346 4.841859 27 C 12.618711 11.747216 10.719750 4.873060 3.516134 28 C 13.040592 11.942332 11.030667 5.078602 2.596678 29 C 12.203870 10.939520 10.126807 4.232607 3.517321 30 C 10.834259 9.615970 8.774425 2.845030 4.841573 31 C 14.446680 13.296743 12.415511 6.479870 1.163887 32 H 2.156349 2.102969 3.136454 9.008277 16.498470 33 H 2.153344 3.245003 2.137647 6.583379 14.008381 34 H 4.382206 4.267187 3.734715 5.835864 13.227521 35 H 6.813117 5.649272 6.096897 7.870065 14.493784 36 H 6.324714 4.809220 4.208773 2.559668 9.756562 37 H 9.179561 8.885296 7.649117 3.346774 7.722887 38 H 11.133653 10.573306 9.416997 4.084477 5.639560 39 H 13.406349 12.645212 11.570233 5.834477 3.499446 40 H 12.709232 11.290530 10.583248 4.870471 3.500365 41 H 10.256243 8.882451 8.146506 2.486614 5.657533 42 H 4.219453 2.511168 2.057544 4.769501 11.989114 43 H 3.989353 3.243517 2.081113 4.519881 11.791948 11 12 13 14 15 11 C 0.000000 12 C 2.097943 0.000000 13 C 3.487462 2.532884 0.000000 14 C 4.367224 3.299521 1.560138 0.000000 15 C 4.252402 3.832153 2.578821 1.570329 0.000000 16 C 4.427506 4.046460 3.617527 2.577284 1.401543 17 C 4.944475 5.059034 4.761302 3.848713 2.402464 18 C 5.337541 5.808654 5.141103 4.380605 2.810329 19 C 5.168554 5.646139 4.469530 3.881097 2.441720 20 C 4.617106 4.717825 3.188035 2.598425 1.398784 21 C 5.722696 4.671228 2.498272 1.486305 2.456705 22 C 6.865747 5.527107 3.555595 2.580138 3.657826 23 C 8.843237 7.168645 5.615546 4.755257 5.903055 24 C 9.054556 7.606596 5.666494 4.814497 5.818388 25 C 10.420899 9.033179 6.988585 6.187664 7.098562 26 C 11.520965 9.992932 8.106635 7.323974 8.310027 27 C 12.791184 11.318896 9.345762 8.587438 9.510610 28 C 13.069266 11.770919 9.611878 8.875311 9.667422 29 C 12.116647 10.974754 8.695169 7.969425 8.653615 30 C 10.771836 9.604336 7.351895 6.593160 7.319612 31 C 14.445621 13.180916 10.987246 10.272935 11.024602 32 H 1.081516 3.141440 4.475669 5.326341 5.009137 33 H 3.157299 1.079707 2.862409 3.406007 4.220789 34 H 4.570127 3.822750 3.856837 2.805558 2.181908 35 H 6.119485 6.762363 6.213934 5.466318 3.896173 36 H 6.010149 5.285761 2.907654 2.197489 2.686809 37 H 9.663426 7.881222 6.526251 5.702854 6.867946 38 H 11.485054 9.820709 8.147653 7.369175 8.445923 39 H 13.650101 12.095158 10.222323 9.472539 10.440143 40 H 12.513988 11.521026 9.150498 8.463103 9.024487 41 H 10.081756 9.076543 6.726333 5.986485 6.587230 42 H 3.760175 3.343462 1.087029 2.184168 2.840339 43 H 4.118212 2.775710 1.092058 2.162732 3.509162 16 17 18 19 20 16 C 0.000000 17 C 1.389960 0.000000 18 C 2.440795 1.398197 0.000000 19 C 2.813282 2.401469 1.389236 0.000000 20 C 2.397207 2.722117 2.373030 1.371524 0.000000 21 C 3.578651 4.712541 5.019923 4.310338 3.026904 22 C 4.545881 5.720106 6.146307 5.541951 4.331076 23 C 6.513998 7.715182 8.318537 7.869802 6.717210 24 C 6.618546 7.710997 8.085329 7.469161 6.359304 25 C 7.929738 8.934688 9.190858 8.511686 7.478873 26 C 9.053495 10.096164 10.445961 9.835462 8.792443 27 C 10.284029 11.264900 11.525245 10.869402 9.882434 28 C 10.526390 11.405894 11.496997 10.746826 9.842502 29 C 9.583195 10.397454 10.374273 9.553708 8.693084 30 C 8.253666 9.123902 9.167604 8.366870 7.438441 31 C 11.889732 12.722091 12.752799 11.981938 11.129802 32 H 5.087412 5.351427 5.600694 5.501091 5.182742 33 H 4.370018 5.525094 6.421569 6.309372 5.295061 34 H 1.082590 2.133953 3.406065 3.894552 3.399454 35 H 3.404515 2.140594 1.089682 2.180858 3.380955 36 H 3.964199 4.877229 4.875763 3.930595 2.713668 37 H 7.377403 8.586380 9.267246 8.886890 7.747283 38 H 9.094524 10.205458 10.691833 10.170490 9.084384 39 H 11.163055 12.168927 12.489823 11.876276 10.877161 40 H 9.998354 10.715098 10.552907 9.667839 8.899334 41 H 7.590927 8.391564 8.321793 7.448617 6.561516 42 H 4.076884 5.031451 5.114053 4.194664 2.943512 43 H 4.483485 5.719954 6.182263 5.516327 4.198221 21 22 23 24 25 21 C 0.000000 22 C 1.381813 0.000000 23 C 3.804547 2.437908 0.000000 24 C 3.539488 2.235851 1.409513 0.000000 25 C 4.821962 3.621673 2.562866 1.475491 0.000000 26 C 6.042667 4.748857 3.027364 2.514615 1.405281 27 C 7.244930 6.009947 4.415457 3.787087 2.428062 28 C 7.443191 6.358456 5.233999 4.279066 2.803760 29 C 6.496473 5.572968 4.986650 3.768596 2.428306 30 C 5.127121 4.185982 3.810098 2.487698 1.406090 31 C 8.826336 7.775579 6.641217 5.711835 4.236550 32 H 6.656774 7.852896 9.888232 10.055757 11.403435 33 H 4.673927 5.281280 6.607540 7.219204 8.665299 34 H 3.901593 4.645058 6.318862 6.651383 8.025839 35 H 6.059528 7.148565 9.273806 9.009043 10.056463 36 H 1.084095 2.088079 4.470524 3.877505 4.939850 37 H 4.851378 3.500744 1.080848 2.241261 2.946088 38 H 6.224753 4.862770 2.719281 2.752360 2.170167 39 H 8.178264 6.896819 5.066259 4.661630 3.410533 40 H 6.977299 6.214000 5.931960 4.635833 3.411455 41 H 4.501157 3.800628 4.087904 2.679796 2.153313 42 H 2.703115 3.883236 6.090811 5.899287 7.095662 43 H 2.757243 3.448628 5.172072 5.345787 6.661365 26 27 28 29 30 26 C 0.000000 27 C 1.388885 0.000000 28 C 2.416918 1.405000 0.000000 29 C 2.797932 2.434392 1.405933 0.000000 30 C 2.423154 2.797190 2.416378 1.387759 0.000000 31 C 3.726345 2.457282 1.432791 2.458745 3.726171 32 H 12.534425 13.788962 14.019854 13.024308 11.693111 33 H 9.510998 10.864651 11.432386 10.746520 9.377565 34 H 9.035020 10.320042 10.701996 9.871856 8.522971 35 H 11.308794 12.344500 12.264239 11.124095 9.969778 36 H 6.270797 7.347095 7.339587 6.244407 4.941131 37 H 2.888391 4.224654 5.278274 5.317250 4.327323 38 H 1.083834 2.130933 3.390894 3.881632 3.413644 39 H 2.149163 1.083931 2.161542 3.416485 3.881113 40 H 3.882043 3.416224 2.162080 1.084121 2.149087 41 H 3.402313 3.880351 3.400664 2.146100 1.083200 42 H 8.300220 9.453337 9.567978 8.548379 7.259008 43 H 7.670874 8.923387 9.286555 8.477533 7.150899 31 32 33 34 35 31 C 0.000000 32 H 15.382751 0.000000 33 H 12.852733 4.172178 0.000000 34 H 12.091863 5.300619 3.924971 0.000000 35 H 13.478362 6.236074 7.400025 4.269214 0.000000 36 H 8.660466 6.851424 5.456977 4.524251 5.863293 37 H 6.612748 10.723380 7.214775 7.075041 10.208594 38 H 4.586282 12.527154 9.235729 8.948015 11.582045 39 H 2.680019 14.666489 11.575073 11.131064 13.310965 40 H 2.681341 13.372596 11.379357 10.386856 11.245587 41 H 4.601982 10.957943 8.961446 7.973984 9.109216 42 H 10.893983 4.604333 3.842004 4.550148 6.149542 43 H 10.663596 5.145607 2.773154 4.545227 7.263235 36 37 38 39 40 36 H 0.000000 37 H 5.548580 0.000000 38 H 6.624928 2.214849 0.000000 39 H 8.346835 4.663820 2.451722 0.000000 40 H 6.568033 6.342298 4.965710 4.311699 0.000000 41 H 4.135773 4.814809 4.308658 4.964281 2.477262 42 H 2.688479 7.063892 8.471770 10.383595 8.887637 43 H 3.309641 6.001702 7.632897 9.742585 9.011256 41 42 43 41 H 0.000000 42 H 6.526535 0.000000 43 H 6.647179 1.781512 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100106 0.0578083 0.0546143 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7479076265 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.000447 -0.000240 0.000131 Rot= 1.000000 0.000004 -0.000001 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2925 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1720 222. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271580 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001858 -0.000004295 0.000000681 2 9 0.000001436 0.000004875 0.000001906 3 9 0.000006137 0.000002501 0.000005938 4 8 -0.000000140 -0.000003866 -0.000002989 5 1 -0.000003067 0.000000444 0.000000851 6 7 -0.000001030 -0.000002859 0.000000039 7 7 0.000001163 0.000000199 -0.000001272 8 7 -0.000002173 -0.000002480 0.000000039 9 7 0.000000420 -0.000002370 -0.000003564 10 7 0.000001979 -0.000001125 -0.000000399 11 6 -0.000001191 0.000002068 0.000002427 12 6 -0.000000935 -0.000001173 -0.000005004 13 6 -0.000003404 -0.000001536 0.000001492 14 6 0.000002018 0.000006325 -0.000000856 15 6 0.000004253 -0.000004980 0.000005810 16 6 -0.000001257 0.000003880 -0.000002211 17 6 -0.000002886 0.000000254 -0.000002789 18 6 0.000001757 0.000002036 0.000002065 19 6 0.000003098 0.000000569 0.000002615 20 6 -0.000006656 0.000000833 -0.000008730 21 6 -0.000000839 -0.000002545 -0.000000488 22 6 -0.000000013 0.000007374 0.000003585 23 6 0.000000705 0.000000474 -0.000003346 24 6 -0.000001527 -0.000000168 0.000002917 25 6 0.000000678 -0.000000498 0.000000357 26 6 0.000000047 -0.000000158 -0.000002474 27 6 0.000000033 0.000001336 0.000000340 28 6 0.000001126 -0.000001705 -0.000000237 29 6 0.000001618 -0.000000621 0.000000093 30 6 0.000001546 -0.000000757 0.000000310 31 6 0.000001360 -0.000000108 0.000002507 32 1 -0.000000442 -0.000000904 -0.000000608 33 1 -0.000002965 -0.000000577 0.000000038 34 1 -0.000001331 0.000000941 0.000000844 35 1 -0.000000383 0.000002256 0.000000136 36 1 0.000000536 0.000000596 -0.000000369 37 1 -0.000001476 -0.000001148 -0.000000294 38 1 -0.000001012 -0.000001333 -0.000000315 39 1 -0.000000121 -0.000001069 0.000000116 40 1 0.000002118 -0.000000188 0.000001021 41 1 0.000001458 -0.000000104 0.000000283 42 1 0.000000249 0.000000096 -0.000000937 43 1 0.000000971 -0.000000491 0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008730 RMS 0.000002392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007508 RMS 0.000001055 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.92D-09 DEPred=-9.81D-10 R= 1.95D+00 Trust test= 1.95D+00 RLast= 1.09D-03 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00045 0.00329 0.00688 0.00946 0.01133 Eigenvalues --- 0.01227 0.01471 0.01501 0.01600 0.01733 Eigenvalues --- 0.01750 0.01767 0.01949 0.02016 0.02018 Eigenvalues --- 0.02045 0.02083 0.02088 0.02098 0.02127 Eigenvalues --- 0.02129 0.02156 0.02160 0.02165 0.02226 Eigenvalues --- 0.02244 0.02330 0.02352 0.02410 0.02459 Eigenvalues --- 0.02500 0.03413 0.03942 0.04726 0.04881 Eigenvalues --- 0.05485 0.06483 0.06855 0.07006 0.07570 Eigenvalues --- 0.07945 0.08275 0.09453 0.12176 0.12954 Eigenvalues --- 0.15274 0.15772 0.15909 0.15984 0.16000 Eigenvalues --- 0.16004 0.16009 0.16021 0.16064 0.16115 Eigenvalues --- 0.16341 0.17815 0.20170 0.21576 0.22041 Eigenvalues --- 0.22514 0.23032 0.23230 0.23759 0.23892 Eigenvalues --- 0.23967 0.24005 0.24211 0.24791 0.24961 Eigenvalues --- 0.25073 0.25162 0.25491 0.25762 0.25804 Eigenvalues --- 0.26558 0.28116 0.31318 0.33047 0.33695 Eigenvalues --- 0.34418 0.34761 0.35030 0.35149 0.35309 Eigenvalues --- 0.35384 0.35404 0.35515 0.35581 0.35737 Eigenvalues --- 0.35929 0.35986 0.36238 0.38017 0.38745 Eigenvalues --- 0.39051 0.39681 0.40952 0.41336 0.41919 Eigenvalues --- 0.42558 0.43079 0.44685 0.44868 0.45160 Eigenvalues --- 0.45869 0.46062 0.46133 0.47349 0.47745 Eigenvalues --- 0.48177 0.49660 0.50508 0.50696 0.51090 Eigenvalues --- 0.52667 0.53203 0.54042 0.54873 0.58662 Eigenvalues --- 0.59156 0.65632 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.29547337D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.40193 -1.40193 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046102 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38059 0.00000 0.00000 0.00001 0.00001 3.38060 R2 3.19881 -0.00000 0.00000 -0.00000 -0.00000 3.19881 R3 2.56607 -0.00000 -0.00000 -0.00000 -0.00001 2.56607 R4 2.61999 0.00001 0.00001 0.00001 0.00002 2.62002 R5 1.83172 0.00000 -0.00001 0.00000 -0.00000 1.83172 R6 2.68115 0.00000 -0.00000 0.00001 0.00000 2.68115 R7 2.57923 0.00000 0.00000 0.00000 0.00000 2.57924 R8 2.50327 -0.00000 -0.00000 -0.00000 -0.00001 2.50327 R9 2.57744 0.00000 0.00000 0.00000 0.00000 2.57744 R10 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R11 2.55449 0.00000 0.00000 0.00000 0.00000 2.55449 R12 2.73986 0.00000 -0.00000 0.00000 -0.00000 2.73986 R13 2.54571 -0.00000 -0.00001 -0.00001 -0.00001 2.54569 R14 2.53574 0.00000 0.00000 -0.00000 0.00000 2.53574 R15 2.19943 -0.00000 0.00000 -0.00000 0.00000 2.19943 R16 2.04377 0.00000 -0.00000 0.00000 -0.00000 2.04377 R17 2.04035 0.00000 -0.00000 0.00000 -0.00000 2.04035 R18 2.94823 -0.00000 -0.00001 -0.00001 -0.00002 2.94822 R19 2.05419 0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06369 0.00000 -0.00000 0.00000 -0.00000 2.06369 R21 2.96749 -0.00000 0.00001 -0.00001 0.00000 2.96750 R22 2.80871 -0.00000 0.00000 -0.00000 0.00000 2.80871 R23 2.64853 0.00000 -0.00000 0.00000 -0.00000 2.64853 R24 2.64332 0.00000 -0.00000 0.00000 0.00000 2.64332 R25 2.62664 0.00000 -0.00000 0.00000 -0.00000 2.62664 R26 2.04580 0.00000 -0.00000 0.00000 -0.00000 2.04580 R27 2.64221 -0.00000 0.00001 -0.00000 0.00001 2.64222 R28 2.62528 0.00000 -0.00000 0.00000 -0.00000 2.62527 R29 2.05920 0.00000 -0.00000 0.00000 0.00000 2.05920 R30 2.59180 -0.00000 -0.00001 -0.00000 -0.00001 2.59179 R31 2.61125 -0.00000 0.00000 -0.00000 0.00000 2.61125 R32 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R33 2.66359 0.00000 -0.00001 0.00000 -0.00000 2.66359 R34 2.04251 0.00000 -0.00000 0.00000 0.00000 2.04251 R35 2.78827 -0.00000 0.00001 -0.00000 0.00001 2.78828 R36 2.65560 -0.00000 -0.00000 -0.00000 -0.00000 2.65559 R37 2.65713 -0.00000 0.00000 0.00000 0.00000 2.65713 R38 2.62461 0.00000 0.00000 0.00000 0.00000 2.62462 R39 2.04815 0.00000 -0.00001 0.00000 -0.00000 2.04814 R40 2.65506 -0.00000 0.00000 -0.00000 -0.00000 2.65506 R41 2.04833 0.00000 -0.00000 0.00000 -0.00000 2.04833 R42 2.65683 0.00000 0.00000 0.00000 0.00000 2.65683 R43 2.70758 0.00000 -0.00000 0.00000 -0.00000 2.70758 R44 2.62248 0.00000 -0.00000 0.00000 -0.00000 2.62248 R45 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R46 2.04695 0.00000 -0.00000 0.00000 -0.00000 2.04695 A1 1.55061 -0.00000 0.00000 -0.00000 -0.00000 1.55061 A2 1.91000 -0.00000 0.00001 -0.00000 0.00001 1.91000 A3 1.78927 -0.00000 0.00000 -0.00000 0.00000 1.78927 A4 1.78552 -0.00000 0.00000 -0.00000 0.00000 1.78552 A5 1.91156 -0.00000 -0.00000 0.00000 -0.00000 1.91156 A6 2.11351 -0.00000 0.00000 -0.00001 -0.00000 2.11351 A7 2.25781 0.00000 -0.00000 0.00001 0.00001 2.25782 A8 1.96355 0.00000 0.00001 -0.00000 0.00001 1.96356 A9 2.01085 0.00000 -0.00001 0.00000 -0.00000 2.01085 A10 2.15055 -0.00000 0.00001 -0.00000 0.00000 2.15055 A11 2.12176 -0.00000 0.00000 -0.00000 0.00000 2.12176 A12 1.92756 0.00000 -0.00000 0.00000 0.00000 1.92756 A13 2.21432 0.00000 0.00001 0.00000 0.00001 2.21433 A14 2.14131 -0.00000 -0.00001 -0.00001 -0.00001 2.14129 A15 1.96580 -0.00000 -0.00000 -0.00000 -0.00000 1.96579 A16 1.87685 -0.00000 0.00001 -0.00001 -0.00000 1.87685 A17 1.90420 0.00000 -0.00000 0.00001 0.00001 1.90420 A18 1.91825 0.00000 0.00001 -0.00000 0.00001 1.91825 A19 1.88428 0.00000 -0.00001 0.00001 -0.00000 1.88428 A20 1.91428 -0.00000 -0.00000 -0.00000 -0.00001 1.91428 A21 1.83057 -0.00000 -0.00001 0.00000 -0.00001 1.83056 A22 1.95443 0.00000 0.00000 -0.00000 -0.00000 1.95443 A23 1.95486 0.00000 0.00001 0.00000 0.00001 1.95487 A24 1.93609 -0.00000 0.00001 -0.00000 0.00001 1.93610 A25 1.92263 0.00000 0.00003 0.00000 0.00004 1.92266 A26 1.86651 -0.00000 -0.00004 -0.00000 -0.00004 1.86647 A27 2.09735 0.00000 -0.00000 0.00001 0.00000 2.09735 A28 2.12965 -0.00000 0.00000 0.00000 0.00000 2.12965 A29 2.05514 -0.00000 0.00000 -0.00001 -0.00001 2.05514 A30 2.07302 0.00000 0.00000 0.00000 0.00000 2.07302 A31 2.13565 -0.00000 -0.00001 -0.00001 -0.00002 2.13563 A32 2.07342 0.00000 0.00001 0.00000 0.00002 2.07344 A33 2.06195 0.00000 0.00000 0.00000 0.00001 2.06196 A34 2.08776 -0.00000 0.00000 -0.00000 0.00000 2.08776 A35 2.13258 -0.00000 -0.00001 -0.00000 -0.00001 2.13258 A36 2.07656 0.00000 0.00000 0.00000 0.00000 2.07657 A37 2.06292 -0.00000 -0.00001 -0.00000 -0.00001 2.06290 A38 2.14274 0.00000 0.00001 0.00000 0.00001 2.14275 A39 2.06878 -0.00000 -0.00000 -0.00000 -0.00000 2.06878 A40 2.04270 -0.00000 -0.00000 -0.00001 -0.00001 2.04269 A41 2.08231 0.00000 0.00000 0.00000 0.00000 2.08231 A42 2.15754 0.00000 0.00000 0.00001 0.00001 2.15755 A43 2.23703 0.00000 0.00001 0.00000 0.00001 2.23703 A44 2.03563 -0.00000 -0.00001 -0.00000 -0.00002 2.03561 A45 2.01053 -0.00000 0.00001 0.00000 0.00001 2.01054 A46 1.96174 0.00000 -0.00001 0.00000 -0.00000 1.96174 A47 2.19350 -0.00000 0.00000 -0.00001 -0.00000 2.19350 A48 2.12689 0.00000 0.00000 0.00000 0.00001 2.12690 A49 1.95386 0.00000 0.00000 0.00000 0.00000 1.95386 A50 2.09845 -0.00000 -0.00002 -0.00000 -0.00002 2.09843 A51 2.23086 -0.00000 0.00002 -0.00000 0.00002 2.23088 A52 1.99497 -0.00000 -0.00000 -0.00000 -0.00001 1.99496 A53 2.10102 -0.00000 -0.00001 -0.00000 -0.00001 2.10101 A54 2.18717 0.00000 0.00001 0.00000 0.00002 2.18718 A55 2.12188 -0.00000 0.00001 -0.00000 0.00001 2.12190 A56 2.08325 0.00000 -0.00001 -0.00000 -0.00001 2.08324 A57 2.07806 0.00000 -0.00001 0.00000 -0.00000 2.07805 A58 2.10624 -0.00000 0.00000 -0.00000 0.00000 2.10624 A59 2.10849 0.00000 0.00001 0.00000 0.00001 2.10850 A60 2.06845 -0.00000 -0.00001 0.00000 -0.00001 2.06844 A61 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A62 2.09806 -0.00000 -0.00000 -0.00000 -0.00000 2.09805 A63 2.09455 -0.00000 0.00000 -0.00000 0.00000 2.09455 A64 2.09447 -0.00000 -0.00000 -0.00000 -0.00000 2.09447 A65 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A66 2.09482 0.00000 0.00000 0.00000 0.00000 2.09482 A67 2.09004 -0.00000 -0.00000 -0.00000 -0.00000 2.09004 A68 2.09380 -0.00000 0.00000 -0.00000 0.00000 2.09380 A69 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A70 2.10698 -0.00000 0.00001 -0.00000 0.00000 2.10699 A71 2.08053 0.00000 -0.00000 -0.00000 -0.00000 2.08052 A72 2.09567 0.00000 -0.00000 0.00000 -0.00000 2.09567 A73 3.14204 -0.00000 -0.00000 -0.00000 -0.00000 3.14204 A74 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00690 -0.00000 0.00000 0.00000 0.00000 -0.00690 D2 3.08592 -0.00000 0.00001 0.00000 0.00001 3.08594 D3 0.00174 0.00000 0.00002 -0.00000 0.00002 0.00175 D4 3.13754 0.00000 0.00007 0.00000 0.00007 3.13761 D5 -2.91248 -0.00000 -0.00004 -0.00005 -0.00009 -2.91257 D6 -0.81129 -0.00000 -0.00003 -0.00005 -0.00008 -0.81137 D7 1.28552 -0.00000 -0.00008 -0.00006 -0.00013 1.28538 D8 0.00201 0.00000 0.00001 -0.00001 0.00000 0.00201 D9 3.13610 0.00000 0.00000 -0.00000 0.00000 3.13610 D10 -0.00399 -0.00000 -0.00002 0.00002 0.00000 -0.00398 D11 3.13798 -0.00000 0.00000 -0.00001 -0.00001 3.13797 D12 -0.00321 -0.00000 -0.00001 0.00001 0.00000 -0.00320 D13 -3.12098 -0.00000 -0.00001 -0.00002 -0.00002 -3.12100 D14 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 D15 -3.13350 0.00000 0.00000 -0.00001 -0.00000 -3.13350 D16 0.00477 0.00000 0.00002 -0.00002 -0.00000 0.00477 D17 -3.13718 0.00000 -0.00000 0.00001 0.00000 -3.13717 D18 3.11997 0.00000 0.00002 0.00001 0.00003 3.12000 D19 -0.02197 0.00000 -0.00000 0.00004 0.00003 -0.02194 D20 1.78775 0.00000 -0.00007 0.00010 0.00003 1.78778 D21 -0.32829 0.00000 -0.00009 0.00011 0.00003 -0.32827 D22 -2.40340 0.00000 -0.00008 0.00012 0.00003 -2.40337 D23 -1.32480 0.00000 -0.00007 0.00007 -0.00000 -1.32480 D24 2.84234 0.00000 -0.00009 0.00008 -0.00001 2.84234 D25 0.76724 0.00000 -0.00008 0.00008 -0.00000 0.76724 D26 0.01037 0.00000 -0.00002 0.00000 -0.00002 0.01035 D27 -3.08458 0.00000 -0.00003 -0.00000 -0.00003 -3.08461 D28 -0.00922 0.00000 0.00003 -0.00000 0.00003 -0.00919 D29 3.14063 -0.00000 0.00001 -0.00000 0.00000 3.14063 D30 1.13050 0.00000 -0.00004 0.00006 0.00002 1.13052 D31 -0.98282 0.00000 -0.00004 0.00007 0.00002 -0.98279 D32 -3.04605 0.00000 -0.00002 0.00007 0.00005 -3.04600 D33 -3.06040 -0.00000 -0.00003 0.00005 0.00002 -3.06039 D34 1.10946 -0.00000 -0.00003 0.00005 0.00002 1.10948 D35 -0.95377 0.00000 -0.00000 0.00005 0.00005 -0.95372 D36 -0.97301 -0.00000 -0.00003 0.00005 0.00001 -0.97300 D37 -3.08633 -0.00000 -0.00004 0.00005 0.00002 -3.08631 D38 1.13362 0.00000 -0.00001 0.00005 0.00004 1.13366 D39 -0.03703 0.00000 0.00002 0.00001 0.00003 -0.03700 D40 -3.12836 0.00000 0.00002 0.00001 0.00004 -3.12832 D41 2.00158 -0.00000 0.00002 0.00001 0.00003 2.00160 D42 -1.08975 -0.00000 0.00002 0.00001 0.00003 -1.08971 D43 -2.18465 -0.00000 0.00004 0.00001 0.00005 -2.18460 D44 1.00721 -0.00000 0.00004 0.00002 0.00006 1.00727 D45 0.12832 0.00000 -0.00006 0.00004 -0.00002 0.12830 D46 -3.01567 0.00000 -0.00002 0.00003 0.00002 -3.01565 D47 -1.90195 0.00000 -0.00007 0.00003 -0.00004 -1.90199 D48 1.23725 0.00000 -0.00003 0.00003 -0.00000 1.23725 D49 2.27567 0.00000 -0.00008 0.00004 -0.00005 2.27562 D50 -0.86831 0.00000 -0.00004 0.00003 -0.00001 -0.86832 D51 -3.11239 0.00000 0.00001 0.00000 0.00001 -3.11238 D52 -0.02171 0.00000 0.00002 0.00001 0.00003 -0.02168 D53 -0.01895 -0.00000 0.00001 -0.00000 0.00000 -0.01895 D54 3.07173 0.00000 0.00002 0.00001 0.00002 3.07175 D55 0.04720 -0.00000 0.00002 -0.00004 -0.00001 0.04719 D56 -3.13294 0.00000 -0.00001 0.00001 -0.00000 -3.13295 D57 -3.04528 -0.00000 0.00003 -0.00003 -0.00001 -3.04529 D58 0.05776 0.00000 -0.00001 0.00001 0.00000 0.05776 D59 -3.14092 -0.00000 -0.00000 -0.00000 -0.00001 -3.14092 D60 -0.04481 -0.00000 -0.00001 -0.00001 -0.00002 -0.04483 D61 0.04975 -0.00000 -0.00001 -0.00001 -0.00002 0.04973 D62 -3.13733 -0.00000 -0.00002 -0.00002 -0.00003 -3.13736 D63 -3.11537 0.00000 0.00001 0.00001 0.00001 -3.11535 D64 0.07229 0.00000 0.00001 0.00001 0.00001 0.07230 D65 0.07237 0.00000 0.00001 0.00001 0.00002 0.07239 D66 -3.02317 0.00000 0.00002 0.00001 0.00002 -3.02314 D67 -0.03393 -0.00000 -0.00002 0.00000 -0.00002 -0.03395 D68 3.05939 -0.00000 -0.00002 0.00000 -0.00002 3.05937 D69 3.07137 0.00000 -0.00002 0.00003 0.00001 3.07138 D70 -0.03084 -0.00000 0.00002 -0.00001 0.00000 -0.03084 D71 0.06412 -0.00000 0.00009 -0.00000 0.00009 0.06421 D72 -3.13056 0.00000 0.00010 0.00000 0.00010 -3.13046 D73 -3.07511 0.00000 0.00004 0.00000 0.00005 -3.07506 D74 0.01339 0.00000 0.00005 0.00001 0.00006 0.01345 D75 0.00379 -0.00000 -0.00003 0.00000 -0.00003 0.00376 D76 3.13666 -0.00000 -0.00001 0.00000 -0.00000 3.13666 D77 -3.13147 -0.00000 -0.00009 -0.00000 -0.00009 -3.13155 D78 0.00140 0.00000 -0.00006 0.00000 -0.00006 0.00134 D79 -3.08878 -0.00000 -0.00073 -0.00002 -0.00075 -3.08954 D80 0.05282 -0.00000 -0.00071 -0.00002 -0.00073 0.05209 D81 0.06203 -0.00000 -0.00076 -0.00002 -0.00079 0.06124 D82 -3.07956 -0.00000 -0.00074 -0.00002 -0.00076 -3.08032 D83 -3.13945 -0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D84 0.00660 -0.00000 -0.00006 -0.00000 -0.00006 0.00654 D85 0.00214 -0.00000 -0.00002 -0.00000 -0.00002 0.00211 D86 -3.13500 -0.00000 -0.00008 -0.00000 -0.00008 -3.13508 D87 3.13958 0.00000 0.00000 -0.00000 0.00000 3.13959 D88 -0.00082 -0.00000 -0.00001 -0.00000 -0.00001 -0.00082 D89 -0.00200 0.00000 0.00002 0.00000 0.00002 -0.00198 D90 3.14078 0.00000 0.00001 0.00000 0.00002 3.14080 D91 -0.00070 0.00000 0.00001 0.00000 0.00001 -0.00069 D92 -3.14085 -0.00000 -0.00001 0.00000 -0.00001 -3.14086 D93 3.13654 0.00000 0.00006 0.00000 0.00007 3.13661 D94 -0.00361 0.00000 0.00004 0.00000 0.00005 -0.00357 D95 -0.00091 0.00000 0.00001 0.00000 0.00001 -0.00090 D96 3.14107 0.00000 -0.00000 0.00000 -0.00000 3.14107 D97 3.13925 0.00000 0.00002 0.00000 0.00003 3.13928 D98 -0.00196 0.00000 0.00002 0.00000 0.00002 -0.00194 D99 0.00105 -0.00000 -0.00001 -0.00000 -0.00001 0.00104 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14093 -0.00000 0.00000 -0.00000 0.00000 -3.14093 D102 0.00015 -0.00000 0.00001 -0.00000 0.00001 0.00016 D103 0.00042 -0.00000 -0.00001 -0.00000 -0.00001 0.00042 D104 3.14082 -0.00000 0.00000 -0.00000 0.00000 3.14082 D105 -3.14065 -0.00000 -0.00001 -0.00000 -0.00002 -3.14067 D106 -0.00026 -0.00000 -0.00001 -0.00000 -0.00001 -0.00027 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002906 0.000006 NO RMS Displacement 0.000461 0.000004 NO Predicted change in Energy=-1.475457D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174989 5.334828 7.729228 2 9 0 -0.348933 7.450987 1.363752 3 9 0 2.901246 10.173077 4.809078 4 8 0 2.667848 5.922963 5.013915 5 1 0 1.719683 5.726887 4.968239 6 7 0 5.257799 6.048405 1.670638 7 7 0 4.960156 8.129056 2.529895 8 7 0 4.756103 7.179638 3.487628 9 7 0 1.851938 7.721687 8.754028 10 7 0 -0.048160 9.149719 16.000867 11 6 0 5.257020 7.397932 1.466550 12 6 0 4.935336 5.951597 2.951811 13 6 0 4.374981 7.547340 4.837317 14 6 0 2.855572 7.325759 5.113542 15 6 0 1.976425 8.111535 4.076432 16 6 0 1.168959 7.415178 3.166812 17 6 0 0.429594 8.138604 2.238384 18 6 0 0.424552 9.536629 2.216666 19 6 0 1.249759 10.226407 3.095990 20 6 0 2.010071 9.506723 3.982015 21 6 0 2.499504 7.840949 6.461466 22 6 0 2.167621 7.118449 7.591623 23 6 0 1.760074 5.493400 9.362646 24 6 0 1.629804 6.843961 9.744399 25 6 0 1.271888 7.317844 11.095108 26 6 0 1.094337 6.424536 12.165288 27 6 0 0.754970 6.890857 13.428768 28 6 0 0.587643 8.269442 13.642139 29 6 0 0.764763 9.172040 12.578844 30 6 0 1.103651 8.695556 11.320277 31 6 0 0.236928 8.754899 14.943759 32 1 0 5.487218 7.853046 0.512843 33 1 0 4.821787 5.043323 3.524447 34 1 0 1.135918 6.333678 3.131211 35 1 0 -0.263021 10.038503 1.536391 36 1 0 2.498838 8.917924 6.585502 37 1 0 1.622302 4.614798 9.976903 38 1 0 1.222867 5.357551 12.024885 39 1 0 0.620544 6.195094 14.248980 40 1 0 0.635979 10.235692 12.744298 41 1 0 1.240682 9.386238 10.497173 42 1 0 4.627130 8.595754 4.974724 43 1 0 4.938635 6.937512 5.546537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167120 0.000000 3 F 5.697664 5.462940 0.000000 4 O 2.821655 4.975894 4.261443 0.000000 5 H 2.825610 4.499337 4.603263 0.969303 0.000000 6 N 6.835161 5.787647 5.693511 4.230967 4.847248 7 N 6.526709 5.477782 3.689418 4.036320 4.713450 8 N 5.296853 5.535872 3.761303 2.875691 3.677302 9 N 2.617570 7.715783 4.761617 4.229606 4.281229 10 N 9.376343 14.738430 11.619053 11.768678 11.685886 11 C 7.278492 5.607147 4.942023 4.632833 5.250426 12 C 5.551903 5.717832 5.040620 3.065060 3.802223 13 C 4.254213 5.864325 3.011177 2.363069 3.222080 14 C 3.356906 4.934113 2.863914 1.418803 1.966660 15 C 4.592652 3.633490 2.375294 2.479271 2.558864 16 C 5.114254 2.357182 3.647446 2.808053 2.529578 17 C 6.407569 1.357904 4.105680 4.197907 3.864302 18 C 7.148951 2.382361 3.641384 5.090732 4.874696 19 C 6.800771 3.641349 2.380110 4.920268 4.896104 20 C 5.610126 4.079983 1.386453 3.786928 3.917158 21 C 2.827220 5.852551 2.886278 2.408820 2.703166 22 C 1.788936 6.725326 4.196607 2.885133 3.003204 23 C 1.692736 8.500728 6.628471 4.463188 4.400791 24 C 2.575970 8.632447 6.087443 4.929833 4.905877 25 C 4.009625 9.866311 7.093753 6.393380 6.345879 26 C 4.694028 10.945767 8.451645 7.339594 7.257773 27 C 6.076383 12.128354 9.469874 8.683644 8.594535 28 C 6.789267 12.341225 9.327355 9.180385 9.109480 29 C 6.342847 11.400906 8.120092 8.450230 8.408463 30 C 5.033676 10.138607 6.914487 7.064290 7.038528 31 C 8.215986 13.655037 10.574572 10.608065 10.529882 32 H 8.329976 5.911545 5.525163 5.650993 6.210107 33 H 4.977017 6.099328 5.626111 2.762560 3.489247 34 H 4.818623 2.564581 4.546713 2.461720 2.020804 35 H 8.149827 2.594692 4.554248 6.133582 5.856512 36 H 3.775125 6.126041 2.212017 3.386479 3.661330 37 H 2.424035 9.279877 7.696530 5.237911 5.131562 38 H 4.399968 10.977832 8.835956 7.180624 7.083748 39 H 6.757479 12.982537 10.494651 9.463189 9.357322 40 H 7.178994 11.757614 8.252459 9.082233 9.053774 41 H 4.994835 9.470557 5.977542 6.640572 6.647511 42 H 4.922797 6.253864 2.343941 3.314232 4.084567 43 H 3.869170 6.761489 3.894056 2.543516 3.487362 6 7 8 9 10 6 N 0.000000 7 N 2.270688 0.000000 8 N 2.198372 1.363922 0.000000 9 N 8.035806 6.968989 6.038457 0.000000 10 N 15.592524 14.408056 13.547816 7.626685 0.000000 11 C 1.364873 1.324150 2.093639 8.050263 15.571129 12 C 1.324673 2.218097 1.351779 6.804872 14.329727 13 C 3.613036 2.450514 1.449869 4.662271 12.114316 14 C 4.388156 3.427797 2.505387 3.796997 11.414567 15 C 4.561991 3.360764 2.990273 4.695465 12.139560 16 C 4.563465 3.910046 3.609156 5.637144 13.007805 17 C 5.291770 4.539941 4.604228 6.682104 13.807844 18 C 5.985493 4.759315 5.092454 6.933149 13.797730 19 C 5.962526 4.299581 4.661613 6.216883 13.014595 20 C 5.277325 3.565055 3.633240 5.097399 12.199040 21 C 5.811492 4.647049 3.791212 2.385248 9.960103 22 C 6.764041 5.868617 4.852501 1.347122 8.930349 23 C 8.468123 7.992103 6.807014 2.311735 7.791300 24 C 8.887118 8.049334 7.002400 1.341857 6.875717 25 C 10.311139 9.360783 8.368549 2.445445 5.400441 26 C 11.296617 10.520967 9.448836 3.727365 4.841858 27 C 12.618986 11.747432 10.720015 4.873069 3.516131 28 C 13.040713 11.942385 11.030768 5.078593 2.596677 29 C 12.203828 10.939402 10.126731 4.232575 3.517326 30 C 10.834200 9.615840 8.774327 2.844993 4.841575 31 C 14.446799 13.296789 12.415609 6.479857 1.163888 32 H 2.156352 2.102968 3.136455 9.008310 16.498505 33 H 2.153347 3.245001 2.137642 6.583476 14.008567 34 H 4.382300 4.267290 3.734759 5.835694 13.227251 35 H 6.813102 5.649302 6.096888 7.869878 14.493349 36 H 6.324705 4.809194 4.208766 2.559682 9.756538 37 H 9.179657 8.885337 7.649170 3.346777 7.722959 38 H 11.134109 10.573713 9.417459 4.084528 5.639546 39 H 13.406728 12.645529 11.570605 5.834494 3.499441 40 H 12.709073 11.290282 10.583045 4.870424 3.500374 41 H 10.256026 8.882146 8.146226 2.486547 5.657535 42 H 4.219445 2.511156 2.057541 4.769572 11.989205 43 H 3.989357 3.243512 2.081118 4.520025 11.792158 11 12 13 14 15 11 C 0.000000 12 C 2.097943 0.000000 13 C 3.487461 2.532889 0.000000 14 C 4.367231 3.299518 1.560129 0.000000 15 C 4.252413 3.832134 2.578824 1.570332 0.000000 16 C 4.427576 4.046466 3.617545 2.577289 1.401542 17 C 4.944529 5.059021 4.761316 3.848717 2.402465 18 C 5.337551 5.808620 5.141106 4.380605 2.810326 19 C 5.168509 5.646084 4.469522 3.881097 2.441720 20 C 4.617059 4.717776 3.188028 2.598428 1.398785 21 C 5.722704 4.671253 2.498295 1.486305 2.456668 22 C 6.865786 5.527173 3.555642 2.580143 3.657778 23 C 8.843315 7.168754 5.615605 4.755265 5.903008 24 C 9.054632 7.606714 5.666586 4.814507 5.818311 25 C 10.420980 9.033314 6.988691 6.187669 7.098460 26 C 11.521216 9.993252 8.106940 7.324020 8.309851 27 C 12.791412 11.319200 9.346041 8.587470 9.510425 28 C 13.069337 11.771064 9.611985 8.875303 9.667285 29 C 12.116555 10.974730 8.695089 7.969377 8.653543 30 C 10.771734 9.604288 7.351787 6.593113 7.319571 31 C 14.445686 13.181060 10.987350 10.272921 11.024453 32 H 1.081516 3.141440 4.475668 5.326352 5.009157 33 H 3.157301 1.079707 2.862406 3.405986 4.220746 34 H 4.570253 3.822793 3.856851 2.805543 2.181895 35 H 6.119505 6.762331 6.213941 5.466316 3.896169 36 H 6.010126 5.285766 2.907673 2.197479 2.686748 37 H 9.663494 7.881316 6.526285 5.702854 6.867906 38 H 11.485468 9.821201 8.148137 7.369276 8.445720 39 H 13.650431 12.095567 10.222709 9.472592 10.439919 40 H 12.513773 11.520883 9.150286 8.463022 9.024453 41 H 10.081492 9.076327 6.726020 5.986395 6.587268 42 H 3.760163 3.343461 1.087028 2.184164 2.840358 43 H 4.118210 2.775724 1.092057 2.162722 3.509163 16 17 18 19 20 16 C 0.000000 17 C 1.389959 0.000000 18 C 2.440794 1.398202 0.000000 19 C 2.813281 2.401475 1.389234 0.000000 20 C 2.397204 2.722115 2.373020 1.371517 0.000000 21 C 3.578599 4.712489 5.019869 4.310301 3.026884 22 C 4.545803 5.720020 6.146222 5.541894 4.331044 23 C 6.513909 7.715076 8.318434 7.869737 6.717176 24 C 6.618407 7.710828 8.085162 7.469050 6.359243 25 C 7.929561 8.934465 9.190632 8.511528 7.478783 26 C 9.053149 10.095709 10.445516 9.835168 8.792292 27 C 10.283678 11.264432 11.524778 10.869085 9.882266 28 C 10.526166 11.405601 11.496686 10.746598 9.842366 29 C 9.583125 10.397377 10.374170 9.553608 8.693002 30 C 8.253643 9.123889 9.167569 8.366824 7.438393 31 C 11.889492 12.721773 12.752459 11.981686 11.129650 32 H 5.087498 5.351505 5.600719 5.501050 5.182697 33 H 4.369983 5.525042 6.421508 6.309304 5.295003 34 H 1.082590 2.133962 3.406072 3.894552 3.399445 35 H 3.404508 2.140590 1.089683 2.180862 3.380949 36 H 3.964122 4.877146 4.875673 3.930524 2.713618 37 H 7.377329 8.586294 9.267162 8.886839 7.747256 38 H 9.094075 10.204859 10.691265 10.170135 9.084221 39 H 11.162608 12.168325 12.489230 11.875883 10.876960 40 H 9.998380 10.715158 10.552935 9.667816 8.899277 41 H 7.591075 8.391785 8.321988 7.448723 6.561536 42 H 4.076916 5.031486 5.114078 4.194675 2.943523 43 H 4.483493 5.719961 6.182264 5.516322 4.198221 21 22 23 24 25 21 C 0.000000 22 C 1.381813 0.000000 23 C 3.804549 2.437909 0.000000 24 C 3.539493 2.235852 1.409511 0.000000 25 C 4.821962 3.621671 2.562878 1.475494 0.000000 26 C 6.042707 4.748880 3.027378 2.514626 1.405279 27 C 7.244955 6.009962 4.415480 3.787097 2.428063 28 C 7.443177 6.358448 5.234029 4.279074 2.803765 29 C 6.496418 5.572937 4.986678 3.768597 2.428310 30 C 5.127066 4.185948 3.810119 2.487696 1.406092 31 C 8.826316 7.775568 6.641248 5.711842 4.236554 32 H 6.656778 7.852928 9.888304 10.055820 11.403498 33 H 4.673948 5.281351 6.607665 7.219339 8.665457 34 H 3.901516 4.644948 6.318736 6.651208 8.025629 35 H 6.059468 7.148466 9.273680 9.008844 10.056192 36 H 1.084094 2.088084 4.470533 3.877522 4.939859 37 H 4.851374 3.500743 1.080849 2.241268 2.946122 38 H 6.224846 4.862832 2.719294 2.752386 2.170170 39 H 8.178308 6.896843 5.066277 4.661640 3.410532 40 H 6.977213 6.213952 5.931989 4.635830 3.411458 41 H 4.501054 3.800567 4.087922 2.679787 2.153312 42 H 2.703132 3.883268 6.090851 5.899367 7.095759 43 H 2.757290 3.448714 5.172175 5.345947 6.661555 26 27 28 29 30 26 C 0.000000 27 C 1.388887 0.000000 28 C 2.416921 1.404999 0.000000 29 C 2.797932 2.434391 1.405934 0.000000 30 C 2.423151 2.797186 2.416377 1.387758 0.000000 31 C 3.726345 2.457279 1.432789 2.458747 3.726171 32 H 12.534652 13.789166 14.019901 13.024197 11.692994 33 H 9.511350 10.864988 11.432564 10.746528 9.377543 34 H 9.034629 10.319653 10.701747 9.871769 8.522928 35 H 11.308254 12.343930 12.263863 11.123977 9.969741 36 H 6.270855 7.347133 7.339573 6.244337 4.941062 37 H 2.888413 4.224699 5.278342 5.317323 4.327383 38 H 1.083831 2.130924 3.390889 3.881630 3.413643 39 H 2.149162 1.083931 2.161541 3.416484 3.881109 40 H 3.882042 3.416223 2.162081 1.084120 2.149086 41 H 3.402308 3.880347 3.400663 2.146098 1.083199 42 H 8.300543 9.453631 9.568073 8.548253 7.258850 43 H 7.671351 8.923832 9.286761 8.477479 7.150797 31 32 33 34 35 31 C 0.000000 32 H 15.382790 0.000000 33 H 12.852915 4.172181 0.000000 34 H 12.091600 5.300768 3.924957 0.000000 35 H 13.477949 6.236115 7.399964 4.269217 0.000000 36 H 8.660444 6.851391 5.456985 4.524158 5.863197 37 H 6.612818 10.723444 7.214882 7.074928 10.208490 38 H 4.586270 12.527542 9.236256 8.947503 11.581350 39 H 2.680015 14.666792 11.575519 11.130571 13.310237 40 H 2.681346 13.372360 11.379251 10.386871 11.245633 41 H 4.601982 10.957673 8.961258 7.974114 9.109456 42 H 10.894074 4.604318 3.842000 4.550174 6.149572 43 H 10.663804 5.145602 2.773167 4.545225 7.263239 36 37 38 39 40 36 H 0.000000 37 H 5.548586 0.000000 38 H 6.625047 2.214828 0.000000 39 H 8.346898 4.663850 2.451708 0.000000 40 H 6.567917 6.342378 4.965707 4.311698 0.000000 41 H 4.135631 4.814868 4.308659 4.964276 2.477259 42 H 2.688498 7.063908 8.472292 10.384013 8.887349 43 H 3.309695 6.001767 7.633623 9.743183 9.011027 41 42 43 41 H 0.000000 42 H 6.526127 0.000000 43 H 6.646797 1.781508 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100055 0.0578086 0.0546151 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7497540831 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.000689 -0.000367 0.000201 Rot= 1.000000 0.000006 -0.000002 -0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1751 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2696. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3231 1145. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271580 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001705 -0.000001723 -0.000000516 2 9 0.000000383 0.000004159 0.000001353 3 9 0.000002467 0.000000054 0.000001536 4 8 0.000002164 -0.000003043 -0.000001390 5 1 -0.000005164 0.000000415 0.000000068 6 7 -0.000000840 -0.000001871 -0.000002414 7 7 0.000001094 0.000000538 -0.000000601 8 7 -0.000000376 -0.000002291 -0.000001769 9 7 0.000000250 -0.000001410 -0.000001388 10 7 0.000002299 -0.000001603 -0.000001699 11 6 -0.000001295 0.000000256 0.000003030 12 6 -0.000001980 -0.000000193 -0.000001631 13 6 -0.000002646 -0.000000125 0.000002356 14 6 -0.000002491 0.000004777 -0.000000840 15 6 0.000004592 -0.000003076 0.000004191 16 6 -0.000000859 0.000001414 -0.000000545 17 6 -0.000001136 0.000004326 -0.000000845 18 6 0.000000799 -0.000002183 -0.000000316 19 6 0.000000646 0.000002634 0.000000534 20 6 -0.000000100 0.000001647 -0.000000625 21 6 0.000001488 -0.000002267 -0.000002154 22 6 0.000000330 0.000003289 0.000002274 23 6 0.000000314 -0.000001785 -0.000002772 24 6 -0.000001795 0.000001603 0.000004130 25 6 0.000000977 0.000000172 -0.000001531 26 6 -0.000000341 0.000000303 -0.000000424 27 6 0.000000265 0.000001721 -0.000001166 28 6 0.000001407 -0.000001992 -0.000001486 29 6 0.000001616 -0.000001920 0.000000890 30 6 0.000001323 -0.000000688 0.000000318 31 6 0.000000787 0.000000957 0.000004374 32 1 -0.000000366 -0.000001057 -0.000000773 33 1 -0.000002516 -0.000001270 -0.000000650 34 1 -0.000001856 0.000000769 -0.000001199 35 1 -0.000000049 0.000003298 0.000000414 36 1 0.000000236 0.000000680 0.000000705 37 1 -0.000001535 -0.000001009 -0.000000002 38 1 -0.000000825 -0.000001749 -0.000000685 39 1 -0.000000172 -0.000001342 0.000000517 40 1 0.000002009 0.000000210 0.000001092 41 1 0.000001479 0.000000006 0.000000287 42 1 -0.000000127 0.000000538 -0.000001066 43 1 0.000001246 -0.000001170 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005164 RMS 0.000001799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003814 RMS 0.000000861 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.05D-09 DEPred=-1.48D-09 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.56D-03 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00331 0.00550 0.00905 0.01117 Eigenvalues --- 0.01183 0.01492 0.01497 0.01609 0.01733 Eigenvalues --- 0.01750 0.01766 0.01949 0.02016 0.02018 Eigenvalues --- 0.02044 0.02083 0.02088 0.02116 0.02127 Eigenvalues --- 0.02129 0.02158 0.02164 0.02166 0.02229 Eigenvalues --- 0.02246 0.02341 0.02354 0.02412 0.02448 Eigenvalues --- 0.02502 0.03412 0.03894 0.04712 0.04897 Eigenvalues --- 0.05498 0.06496 0.06872 0.07039 0.07649 Eigenvalues --- 0.07980 0.08275 0.09440 0.11976 0.12903 Eigenvalues --- 0.15621 0.15772 0.15972 0.15990 0.16001 Eigenvalues --- 0.16005 0.16009 0.16024 0.16112 0.16207 Eigenvalues --- 0.16587 0.18083 0.20574 0.20804 0.22048 Eigenvalues --- 0.22502 0.23033 0.23348 0.23727 0.23850 Eigenvalues --- 0.23920 0.24051 0.24192 0.24811 0.24948 Eigenvalues --- 0.25049 0.25218 0.25374 0.25783 0.26061 Eigenvalues --- 0.26561 0.28188 0.31383 0.33041 0.33914 Eigenvalues --- 0.34441 0.34714 0.35031 0.35163 0.35298 Eigenvalues --- 0.35385 0.35405 0.35525 0.35585 0.35775 Eigenvalues --- 0.35930 0.36041 0.36282 0.37500 0.38731 Eigenvalues --- 0.39203 0.39658 0.40865 0.41399 0.41923 Eigenvalues --- 0.42484 0.43758 0.44808 0.44829 0.45423 Eigenvalues --- 0.46018 0.46099 0.46213 0.46902 0.47941 Eigenvalues --- 0.48598 0.49886 0.50516 0.50869 0.51572 Eigenvalues --- 0.52571 0.53263 0.54310 0.54820 0.58664 Eigenvalues --- 0.60935 0.65714 1.26954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.65161147D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.86136 -0.86136 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038545 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38060 0.00000 0.00001 0.00000 0.00001 3.38061 R2 3.19881 -0.00000 -0.00000 -0.00000 -0.00000 3.19881 R3 2.56607 -0.00000 -0.00001 -0.00000 -0.00001 2.56606 R4 2.62002 0.00000 0.00002 -0.00000 0.00002 2.62004 R5 1.83172 0.00000 -0.00000 0.00000 0.00000 1.83172 R6 2.68115 0.00000 0.00000 0.00000 0.00001 2.68116 R7 2.57924 0.00000 0.00000 -0.00000 0.00000 2.57924 R8 2.50327 0.00000 -0.00000 0.00000 -0.00000 2.50327 R9 2.57744 0.00000 0.00000 0.00000 0.00000 2.57744 R10 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R11 2.55449 0.00000 0.00000 -0.00000 0.00000 2.55449 R12 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R13 2.54569 -0.00000 -0.00001 0.00000 -0.00001 2.54568 R14 2.53574 0.00000 0.00000 -0.00000 0.00000 2.53575 R15 2.19943 -0.00000 0.00000 -0.00000 -0.00000 2.19943 R16 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R17 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94822 -0.00000 -0.00002 0.00000 -0.00001 2.94820 R19 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06369 R21 2.96750 -0.00000 0.00000 -0.00001 -0.00000 2.96749 R22 2.80871 -0.00000 0.00000 0.00000 0.00000 2.80871 R23 2.64853 0.00000 -0.00000 0.00000 0.00000 2.64853 R24 2.64332 0.00000 0.00000 0.00000 0.00000 2.64332 R25 2.62664 0.00000 -0.00000 0.00000 -0.00000 2.62664 R26 2.04580 0.00000 -0.00000 0.00000 0.00000 2.04580 R27 2.64222 -0.00000 0.00001 -0.00001 0.00000 2.64222 R28 2.62527 0.00000 -0.00000 0.00000 -0.00000 2.62527 R29 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R30 2.59179 0.00000 -0.00001 0.00000 -0.00001 2.59179 R31 2.61125 0.00000 0.00000 0.00000 0.00000 2.61125 R32 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R33 2.66359 0.00000 -0.00000 0.00000 0.00000 2.66359 R34 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R35 2.78828 -0.00000 0.00001 -0.00000 0.00000 2.78828 R36 2.65559 -0.00000 -0.00000 -0.00000 -0.00000 2.65559 R37 2.65713 -0.00000 0.00000 -0.00000 0.00000 2.65713 R38 2.62462 -0.00000 0.00000 -0.00000 0.00000 2.62462 R39 2.04814 0.00000 -0.00000 0.00000 -0.00000 2.04814 R40 2.65506 -0.00000 -0.00000 -0.00000 -0.00000 2.65506 R41 2.04833 0.00000 -0.00000 0.00000 0.00000 2.04833 R42 2.65683 -0.00000 0.00000 -0.00000 0.00000 2.65683 R43 2.70758 0.00000 -0.00000 0.00000 -0.00000 2.70758 R44 2.62248 0.00000 -0.00000 0.00000 -0.00000 2.62248 R45 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R46 2.04695 0.00000 -0.00000 0.00000 -0.00000 2.04695 A1 1.55061 -0.00000 -0.00000 0.00000 -0.00000 1.55061 A2 1.91000 -0.00000 0.00000 -0.00001 -0.00000 1.91000 A3 1.78927 -0.00000 0.00000 -0.00000 0.00000 1.78927 A4 1.78552 -0.00000 0.00000 0.00000 0.00000 1.78553 A5 1.91156 0.00000 -0.00000 -0.00000 -0.00000 1.91156 A6 2.11351 -0.00000 -0.00000 -0.00000 -0.00001 2.11350 A7 2.25782 0.00000 0.00001 0.00000 0.00001 2.25783 A8 1.96356 0.00000 0.00001 0.00000 0.00001 1.96357 A9 2.01085 0.00000 -0.00000 0.00000 -0.00000 2.01085 A10 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A11 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.21433 -0.00000 0.00001 -0.00000 0.00001 2.21433 A14 2.14129 -0.00000 -0.00001 0.00000 -0.00001 2.14129 A15 1.96579 -0.00000 -0.00000 0.00000 -0.00000 1.96579 A16 1.87685 -0.00000 -0.00000 -0.00001 -0.00001 1.87684 A17 1.90420 -0.00000 0.00001 0.00000 0.00001 1.90421 A18 1.91825 0.00000 0.00001 -0.00000 0.00000 1.91826 A19 1.88428 0.00000 -0.00000 0.00000 0.00000 1.88428 A20 1.91428 0.00000 -0.00000 0.00000 -0.00000 1.91427 A21 1.83056 0.00000 -0.00001 0.00000 -0.00000 1.83056 A22 1.95443 -0.00000 -0.00000 0.00000 -0.00000 1.95443 A23 1.95487 0.00000 0.00001 -0.00000 0.00001 1.95488 A24 1.93610 -0.00000 0.00001 -0.00000 0.00000 1.93611 A25 1.92266 -0.00000 0.00003 -0.00001 0.00002 1.92268 A26 1.86647 0.00000 -0.00004 0.00001 -0.00003 1.86644 A27 2.09735 0.00000 0.00000 0.00000 0.00001 2.09736 A28 2.12965 -0.00000 0.00000 -0.00000 0.00000 2.12965 A29 2.05514 -0.00000 -0.00000 -0.00000 -0.00001 2.05513 A30 2.07302 0.00000 0.00000 -0.00000 0.00000 2.07303 A31 2.13563 0.00000 -0.00002 0.00001 -0.00001 2.13562 A32 2.07344 -0.00000 0.00001 -0.00001 0.00001 2.07344 A33 2.06196 -0.00000 0.00001 -0.00000 0.00000 2.06196 A34 2.08776 -0.00000 0.00000 -0.00000 -0.00000 2.08776 A35 2.13258 0.00000 -0.00001 0.00000 -0.00000 2.13257 A36 2.07657 0.00000 0.00000 -0.00000 0.00000 2.07657 A37 2.06290 0.00000 -0.00001 0.00000 -0.00001 2.06289 A38 2.14275 -0.00000 0.00001 -0.00000 0.00001 2.14275 A39 2.06878 -0.00000 -0.00000 -0.00000 -0.00000 2.06877 A40 2.04269 -0.00000 -0.00001 -0.00000 -0.00001 2.04269 A41 2.08231 0.00000 0.00000 -0.00000 -0.00000 2.08231 A42 2.15755 0.00000 0.00001 0.00000 0.00001 2.15755 A43 2.23703 0.00000 0.00001 0.00000 0.00001 2.23704 A44 2.03561 -0.00000 -0.00001 0.00000 -0.00001 2.03560 A45 2.01054 -0.00000 0.00001 -0.00001 0.00000 2.01054 A46 1.96174 0.00000 -0.00000 -0.00000 -0.00000 1.96173 A47 2.19350 -0.00000 -0.00000 0.00000 -0.00000 2.19350 A48 2.12690 0.00000 0.00001 0.00000 0.00001 2.12691 A49 1.95386 0.00000 0.00000 0.00000 0.00000 1.95386 A50 2.09843 0.00000 -0.00002 0.00000 -0.00002 2.09841 A51 2.23088 -0.00000 0.00001 -0.00000 0.00001 2.23089 A52 1.99496 -0.00000 -0.00000 -0.00000 -0.00001 1.99495 A53 2.10101 -0.00000 -0.00001 0.00000 -0.00001 2.10100 A54 2.18718 0.00000 0.00001 0.00000 0.00002 2.18720 A55 2.12190 -0.00000 0.00001 -0.00000 0.00001 2.12191 A56 2.08324 0.00000 -0.00001 0.00000 -0.00000 2.08323 A57 2.07805 0.00000 -0.00000 -0.00000 -0.00000 2.07805 A58 2.10624 -0.00000 0.00000 -0.00000 0.00000 2.10624 A59 2.10850 0.00000 0.00001 -0.00000 0.00001 2.10851 A60 2.06844 0.00000 -0.00001 0.00000 -0.00001 2.06843 A61 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A62 2.09805 -0.00000 -0.00000 -0.00000 -0.00000 2.09805 A63 2.09455 -0.00000 0.00000 -0.00000 0.00000 2.09455 A64 2.09447 -0.00000 -0.00000 -0.00000 -0.00000 2.09447 A65 2.09389 0.00000 -0.00000 0.00000 -0.00000 2.09389 A66 2.09482 -0.00000 0.00000 -0.00000 0.00000 2.09483 A67 2.09004 0.00000 -0.00000 0.00000 0.00000 2.09004 A68 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A69 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10699 -0.00000 0.00000 -0.00000 0.00000 2.10699 A71 2.08052 0.00000 -0.00000 0.00000 -0.00000 2.08052 A72 2.09567 0.00000 -0.00000 0.00000 -0.00000 2.09567 A73 3.14204 -0.00000 -0.00000 -0.00000 -0.00000 3.14204 A74 3.14138 -0.00000 0.00000 -0.00000 0.00000 3.14138 D1 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D2 3.08594 0.00000 0.00001 0.00000 0.00001 3.08595 D3 0.00175 0.00000 0.00001 0.00000 0.00002 0.00177 D4 3.13761 0.00000 0.00006 0.00000 0.00006 3.13767 D5 -2.91257 -0.00000 -0.00008 -0.00000 -0.00008 -2.91264 D6 -0.81137 -0.00000 -0.00007 -0.00000 -0.00007 -0.81144 D7 1.28538 0.00000 -0.00011 0.00001 -0.00010 1.28528 D8 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00398 -0.00000 0.00000 0.00001 0.00001 -0.00398 D11 3.13797 -0.00000 -0.00001 -0.00001 -0.00001 3.13796 D12 -0.00320 -0.00000 0.00000 0.00001 0.00001 -0.00319 D13 -3.12100 -0.00000 -0.00002 0.00000 -0.00002 -3.12102 D14 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 D15 -3.13350 0.00000 -0.00000 -0.00000 -0.00001 -3.13351 D16 0.00477 0.00000 -0.00000 -0.00001 -0.00001 0.00475 D17 -3.13717 0.00000 0.00000 0.00000 0.00001 -3.13717 D18 3.12000 0.00000 0.00002 -0.00000 0.00002 3.12002 D19 -0.02194 0.00000 0.00003 0.00001 0.00004 -0.02190 D20 1.78778 0.00000 0.00003 0.00008 0.00010 1.78788 D21 -0.32827 0.00000 0.00002 0.00008 0.00011 -0.32816 D22 -2.40337 0.00000 0.00003 0.00008 0.00011 -2.40326 D23 -1.32480 0.00000 -0.00000 0.00007 0.00007 -1.32474 D24 2.84234 0.00000 -0.00000 0.00007 0.00007 2.84241 D25 0.76724 0.00000 -0.00000 0.00007 0.00007 0.76731 D26 0.01035 0.00000 -0.00002 0.00000 -0.00001 0.01034 D27 -3.08461 -0.00000 -0.00002 -0.00000 -0.00003 -3.08463 D28 -0.00919 0.00000 0.00003 0.00000 0.00003 -0.00916 D29 3.14063 -0.00000 0.00000 -0.00000 0.00000 3.14063 D30 1.13052 0.00000 0.00002 -0.00002 -0.00000 1.13052 D31 -0.98279 0.00000 0.00002 -0.00002 -0.00000 -0.98280 D32 -3.04600 0.00000 0.00004 -0.00003 0.00001 -3.04599 D33 -3.06039 -0.00000 0.00002 -0.00003 -0.00001 -3.06040 D34 1.10948 -0.00000 0.00002 -0.00003 -0.00001 1.10947 D35 -0.95372 -0.00000 0.00004 -0.00004 0.00000 -0.95372 D36 -0.97300 -0.00000 0.00001 -0.00003 -0.00001 -0.97301 D37 -3.08631 0.00000 0.00001 -0.00003 -0.00001 -3.08633 D38 1.13366 -0.00000 0.00004 -0.00003 0.00000 1.13367 D39 -0.03700 -0.00000 0.00003 -0.00002 0.00001 -0.03699 D40 -3.12832 -0.00000 0.00003 -0.00002 0.00001 -3.12831 D41 2.00160 0.00000 0.00002 -0.00002 0.00001 2.00161 D42 -1.08971 0.00000 0.00003 -0.00002 0.00001 -1.08971 D43 -2.18460 -0.00000 0.00004 -0.00003 0.00002 -2.18458 D44 1.00727 -0.00000 0.00005 -0.00003 0.00002 1.00729 D45 0.12830 0.00000 -0.00002 0.00001 -0.00000 0.12830 D46 -3.01565 0.00000 0.00002 0.00000 0.00002 -3.01563 D47 -1.90199 -0.00000 -0.00003 0.00002 -0.00002 -1.90201 D48 1.23725 -0.00000 -0.00000 0.00001 0.00001 1.23726 D49 2.27562 0.00000 -0.00004 0.00002 -0.00002 2.27561 D50 -0.86832 0.00000 -0.00001 0.00001 0.00001 -0.86832 D51 -3.11238 -0.00000 0.00001 -0.00000 0.00001 -3.11237 D52 -0.02168 -0.00000 0.00003 -0.00000 0.00002 -0.02166 D53 -0.01895 -0.00000 0.00000 -0.00000 0.00000 -0.01894 D54 3.07175 -0.00000 0.00002 -0.00000 0.00002 3.07177 D55 0.04719 0.00000 -0.00001 0.00002 0.00001 0.04720 D56 -3.13295 0.00000 -0.00000 0.00000 -0.00000 -3.13295 D57 -3.04529 -0.00000 -0.00001 0.00002 0.00001 -3.04528 D58 0.05776 0.00000 0.00000 -0.00000 -0.00000 0.05775 D59 -3.14092 0.00000 -0.00000 0.00001 0.00000 -3.14092 D60 -0.04483 0.00000 -0.00001 0.00001 -0.00001 -0.04483 D61 0.04973 0.00000 -0.00002 0.00001 -0.00001 0.04972 D62 -3.13736 -0.00000 -0.00003 0.00001 -0.00002 -3.13738 D63 -3.11535 -0.00000 0.00001 -0.00001 0.00000 -3.11535 D64 0.07230 0.00000 0.00001 0.00000 0.00001 0.07231 D65 0.07239 0.00000 0.00002 -0.00001 0.00001 0.07240 D66 -3.02314 0.00000 0.00002 0.00000 0.00002 -3.02312 D67 -0.03395 0.00000 -0.00001 0.00000 -0.00001 -0.03396 D68 3.05937 -0.00000 -0.00002 -0.00001 -0.00002 3.05934 D69 3.07138 -0.00000 0.00001 -0.00002 -0.00001 3.07137 D70 -0.03084 -0.00000 0.00000 0.00000 0.00001 -0.03083 D71 0.06421 -0.00000 0.00007 -0.00002 0.00005 0.06426 D72 -3.13046 -0.00000 0.00008 -0.00002 0.00007 -3.13040 D73 -3.07506 -0.00000 0.00004 -0.00001 0.00003 -3.07503 D74 0.01345 0.00000 0.00005 -0.00001 0.00004 0.01350 D75 0.00376 -0.00000 -0.00003 -0.00000 -0.00003 0.00373 D76 3.13666 -0.00000 -0.00000 0.00000 -0.00000 3.13666 D77 -3.13155 -0.00000 -0.00007 -0.00000 -0.00008 -3.13163 D78 0.00134 0.00000 -0.00005 0.00000 -0.00005 0.00130 D79 -3.08954 -0.00000 -0.00065 -0.00000 -0.00065 -3.09019 D80 0.05209 -0.00000 -0.00063 -0.00000 -0.00063 0.05145 D81 0.06124 -0.00000 -0.00068 -0.00001 -0.00068 0.06056 D82 -3.08032 -0.00000 -0.00066 -0.00001 -0.00066 -3.08098 D83 -3.13945 0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D84 0.00654 -0.00000 -0.00005 -0.00000 -0.00005 0.00649 D85 0.00211 -0.00000 -0.00002 0.00000 -0.00002 0.00209 D86 -3.13508 -0.00000 -0.00007 -0.00000 -0.00007 -3.13515 D87 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D88 -0.00082 -0.00000 -0.00000 -0.00000 -0.00001 -0.00083 D89 -0.00198 0.00000 0.00002 0.00000 0.00002 -0.00196 D90 3.14080 0.00000 0.00001 -0.00000 0.00001 3.14081 D91 -0.00069 -0.00000 0.00001 -0.00000 0.00001 -0.00068 D92 -3.14086 0.00000 -0.00001 -0.00000 -0.00001 -3.14087 D93 3.13661 0.00000 0.00006 -0.00000 0.00006 3.13666 D94 -0.00357 0.00000 0.00004 0.00000 0.00004 -0.00353 D95 -0.00090 0.00000 0.00001 0.00000 0.00001 -0.00090 D96 3.14107 0.00000 -0.00000 0.00000 -0.00000 3.14107 D97 3.13928 0.00000 0.00002 -0.00000 0.00002 3.13930 D98 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00193 D99 0.00104 -0.00000 -0.00001 0.00000 -0.00001 0.00103 D100 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D101 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D102 0.00016 -0.00000 0.00001 -0.00000 0.00001 0.00016 D103 0.00042 -0.00000 -0.00001 -0.00000 -0.00001 0.00041 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14067 -0.00000 -0.00001 -0.00000 -0.00001 -3.14068 D106 -0.00027 0.00000 -0.00001 0.00000 -0.00001 -0.00027 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.002419 0.000006 NO RMS Displacement 0.000385 0.000004 NO Predicted change in Energy=-9.802320D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175332 5.334804 7.729308 2 9 0 -0.349059 7.450751 1.363920 3 9 0 2.901133 10.173064 4.809061 4 8 0 2.668029 5.922936 5.013926 5 1 0 1.719875 5.726785 4.968364 6 7 0 5.257794 6.048571 1.670523 7 7 0 4.960166 8.129201 2.529833 8 7 0 4.756113 7.179760 3.487545 9 7 0 1.851995 7.721654 8.754033 10 7 0 -0.048366 9.149807 16.000768 11 6 0 5.257018 7.398105 1.466468 12 6 0 4.935346 5.951732 2.951696 13 6 0 4.375027 7.547441 4.837253 14 6 0 2.855654 7.325750 5.113546 15 6 0 1.976397 8.111456 4.076480 16 6 0 1.168929 7.415046 3.166902 17 6 0 0.429469 8.138418 2.238507 18 6 0 0.424330 9.536443 2.216791 19 6 0 1.249539 10.226281 3.096066 20 6 0 2.009940 9.506649 3.982051 21 6 0 2.499578 7.840928 6.461473 22 6 0 2.167766 7.118426 7.591652 23 6 0 1.760372 5.493377 9.362714 24 6 0 1.629921 6.843933 9.744425 25 6 0 1.271923 7.317833 11.095107 26 6 0 1.093670 6.424495 12.165143 27 6 0 0.754240 6.890843 13.428597 28 6 0 0.587548 8.269486 13.642087 29 6 0 0.765358 9.172113 12.578932 30 6 0 1.104302 8.695602 11.320392 31 6 0 0.236772 8.754968 14.943681 32 1 0 5.487208 7.853240 0.512769 33 1 0 4.821790 5.043448 3.524314 34 1 0 1.135950 6.333543 3.131324 35 1 0 -0.263329 10.038262 1.536561 36 1 0 2.498821 8.917907 6.585482 37 1 0 1.622744 4.614768 9.976994 38 1 0 1.221648 5.357457 12.024650 39 1 0 0.619264 6.195052 14.248696 40 1 0 0.637064 10.235811 12.744476 41 1 0 1.241862 9.386309 10.497397 42 1 0 4.627106 8.595875 4.974633 43 1 0 4.938760 6.937666 5.546456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167144 0.000000 3 F 5.697665 5.462942 0.000000 4 O 2.821693 4.975900 4.261442 0.000000 5 H 2.825580 4.499396 4.603276 0.969303 0.000000 6 N 6.835197 5.787652 5.693481 4.230959 4.847285 7 N 6.526753 5.477912 3.689427 4.036361 4.713547 8 N 5.296872 5.535883 3.761280 2.875680 3.677323 9 N 2.617568 7.715685 4.761607 4.229621 4.281150 10 N 9.376360 14.738200 11.618989 11.768695 11.685790 11 C 7.278542 5.607262 4.942016 4.632866 5.250521 12 C 5.551924 5.717782 5.040582 3.065020 3.802211 13 C 4.254222 5.864331 3.011155 2.363063 3.222082 14 C 3.356921 4.934117 2.863909 1.418807 1.966663 15 C 4.592660 3.633491 2.375298 2.479270 2.558890 16 C 5.114274 2.357182 3.647449 2.808058 2.529630 17 C 6.407588 1.357901 4.105686 4.197912 3.864355 18 C 7.148960 2.382358 3.641388 5.090735 4.874739 19 C 6.800777 3.641348 2.380115 4.920272 4.896139 20 C 5.610132 4.079976 1.386463 3.786931 3.917183 21 C 2.827225 5.852522 2.886272 2.408830 2.703130 22 C 1.788943 6.725288 4.196600 2.885157 3.003151 23 C 1.692735 8.500689 6.628465 4.463218 4.400731 24 C 2.575973 8.632349 6.087438 4.929860 4.905799 25 C 4.009632 9.866167 7.093732 6.393403 6.345792 26 C 4.694044 10.945368 8.451664 7.339624 7.257587 27 C 6.076401 12.127951 9.469874 8.683670 8.594360 28 C 6.789283 12.341027 9.327305 9.180406 9.109388 29 C 6.342856 11.400944 8.119996 8.450244 8.408457 30 C 5.033681 10.138700 6.914399 7.064306 7.038541 31 C 8.216003 13.654819 10.574513 10.608084 10.529788 32 H 8.330035 5.911723 5.525169 5.651040 6.210228 33 H 4.977007 6.099188 5.626052 2.762450 3.489141 34 H 4.818636 2.564590 4.546713 2.461718 2.020851 35 H 8.149829 2.594681 4.554257 6.133583 5.856552 36 H 3.775131 6.125984 2.212000 3.386483 3.661296 37 H 2.424025 9.279863 7.696523 5.237935 5.131510 38 H 4.399998 10.977256 8.836031 7.180671 7.083488 39 H 6.757499 12.981983 10.494675 9.463216 9.357092 40 H 7.179000 11.757808 8.252318 9.082241 9.053823 41 H 4.994835 9.470893 5.977401 6.640584 6.647617 42 H 4.922806 6.253861 2.343912 3.314231 4.084570 43 H 3.869179 6.761501 3.894031 2.543517 3.487355 6 7 8 9 10 6 N 0.000000 7 N 2.270687 0.000000 8 N 2.198373 1.363924 0.000000 9 N 8.035844 6.969038 6.038497 0.000000 10 N 15.592592 14.408092 13.547873 7.626674 0.000000 11 C 1.364874 1.324148 2.093641 8.050309 15.571174 12 C 1.324672 2.218097 1.351780 6.804909 14.329806 13 C 3.613041 2.450514 1.449871 4.662318 12.114374 14 C 4.388152 3.427839 2.505382 3.797001 11.414557 15 C 4.561984 3.360850 2.990272 4.695415 12.139460 16 C 4.563466 3.910161 3.609164 5.637076 13.007664 17 C 5.291766 4.540064 4.604234 6.682017 13.807645 18 C 5.985485 4.759426 5.092457 6.933053 13.797498 19 C 5.962512 4.299665 4.661610 6.216808 13.014403 20 C 5.277312 3.565127 3.633238 5.097349 12.198914 21 C 5.811498 4.647084 3.791219 2.385251 9.960087 22 C 6.764069 5.868660 4.852524 1.347117 8.930341 23 C 8.468176 7.992153 6.807052 2.311732 7.791327 24 C 8.887179 8.049396 7.002456 1.341859 6.875721 25 C 10.311206 9.360842 8.368610 2.445441 5.400445 26 C 11.296827 10.521170 9.449054 3.727378 4.841858 27 C 12.619181 11.747612 10.720213 4.873075 3.516128 28 C 13.040782 11.942430 11.030827 5.078584 2.596677 29 C 12.203766 10.939309 10.126644 4.232548 3.517329 30 C 10.834124 9.615738 8.774223 2.844963 4.841577 31 C 14.446867 13.296828 12.415666 6.479847 1.163888 32 H 2.156353 2.102968 3.136458 9.008358 16.498539 33 H 2.153350 3.244999 2.137638 6.583497 14.008658 34 H 4.382322 4.267412 3.734777 5.835617 13.227114 35 H 6.813104 5.649426 6.096899 7.869763 14.493062 36 H 6.324701 4.809216 4.208768 2.559692 9.756514 37 H 9.179697 8.885372 7.649191 3.346779 7.723020 38 H 11.134454 10.574054 9.417823 4.084568 5.639536 39 H 13.407008 12.645794 11.570892 5.834506 3.499438 40 H 12.708917 11.290082 10.582853 4.870388 3.500380 41 H 10.255823 8.881901 8.145970 2.486494 5.657536 42 H 4.219440 2.511127 2.057536 4.769630 11.989267 43 H 3.989377 3.243490 2.081126 4.520100 11.792270 11 12 13 14 15 11 C 0.000000 12 C 2.097944 0.000000 13 C 3.487463 2.532897 0.000000 14 C 4.367261 3.299491 1.560122 0.000000 15 C 4.252471 3.832092 2.578821 1.570329 0.000000 16 C 4.427667 4.046418 3.617549 2.577293 1.401544 17 C 4.944628 5.058968 4.761319 3.848721 2.402469 18 C 5.337635 5.808571 5.141105 4.380604 2.810328 19 C 5.168565 5.646041 4.469518 3.881096 2.441724 20 C 4.617102 4.717739 3.188025 2.598429 1.398787 21 C 5.722731 4.671249 2.498307 1.486306 2.456643 22 C 6.865827 5.527193 3.555667 2.580151 3.657754 23 C 8.843372 7.168800 5.615639 4.755277 5.902988 24 C 9.054695 7.606774 5.666645 4.814520 5.818269 25 C 10.421042 9.033384 6.988756 6.187676 7.098397 26 C 11.521416 9.993477 8.107175 7.324061 8.309724 27 C 12.791593 11.319409 9.346251 8.587500 9.510292 28 C 13.069390 11.771142 9.612047 8.875299 9.667197 29 C 12.116476 10.974668 8.694991 7.969340 8.653514 30 C 10.771646 9.604206 7.351667 6.593076 7.319565 31 C 14.445734 13.181139 10.987409 10.272913 11.024357 32 H 1.081516 3.141441 4.475669 5.326394 5.009242 33 H 3.157304 1.079707 2.862409 3.405915 4.220643 34 H 4.570365 3.822755 3.856858 2.805541 2.181891 35 H 6.119606 6.762289 6.213944 5.466315 3.896170 36 H 6.010137 5.285758 2.907685 2.197473 2.686704 37 H 9.663538 7.881346 6.526298 5.702860 6.867894 38 H 11.485802 9.821568 8.148528 7.369362 8.445564 39 H 13.650694 12.095866 10.223012 9.472638 10.439750 40 H 12.513593 11.520724 9.150075 8.462959 9.024458 41 H 10.081275 9.076108 6.725726 5.986324 6.587333 42 H 3.760142 3.343468 1.087029 2.184161 2.840353 43 H 4.118203 2.775762 1.092058 2.162719 3.509161 16 17 18 19 20 16 C 0.000000 17 C 1.389959 0.000000 18 C 2.440792 1.398203 0.000000 19 C 2.813283 2.401478 1.389234 0.000000 20 C 2.397201 2.722112 2.373013 1.371514 0.000000 21 C 3.578575 4.712462 5.019836 4.310275 3.026864 22 C 4.545775 5.719984 6.146178 5.541858 4.331020 23 C 6.513885 7.715041 8.318390 7.869701 6.717155 24 C 6.618345 7.710744 8.085068 7.468978 6.359199 25 C 7.929470 8.934341 9.190492 8.511417 7.478713 26 C 9.052911 10.095385 10.445188 9.834939 8.792168 27 C 10.283440 11.264104 11.524437 10.868839 9.882128 28 C 10.526042 11.405428 11.496487 10.746433 9.842259 29 C 9.583135 10.397391 10.374151 9.553557 8.692943 30 C 8.253690 9.123951 9.167602 8.366815 7.438361 31 C 11.889358 12.721584 12.752239 11.981504 11.129531 32 H 5.087629 5.351656 5.600857 5.501144 5.182767 33 H 4.369853 5.524910 6.421392 6.309210 5.294921 34 H 1.082590 2.133966 3.406075 3.894555 3.399441 35 H 3.404503 2.140586 1.089684 2.180866 3.380945 36 H 3.964075 4.877090 4.875609 3.930467 2.713572 37 H 7.377320 8.586279 9.267138 8.886818 7.747242 38 H 9.093742 10.204405 10.690825 10.169849 9.084084 39 H 11.162288 12.167881 12.488780 11.875572 10.876794 40 H 9.998476 10.715294 10.553034 9.667835 8.899244 41 H 7.591268 8.392048 8.322219 7.448846 6.561566 42 H 4.076916 5.031482 5.114068 4.194663 2.943516 43 H 4.483503 5.719969 6.182265 5.516317 4.198217 21 22 23 24 25 21 C 0.000000 22 C 1.381815 0.000000 23 C 3.804552 2.437912 0.000000 24 C 3.539501 2.235856 1.409511 0.000000 25 C 4.821963 3.621670 2.562890 1.475495 0.000000 26 C 6.042740 4.748899 3.027389 2.514632 1.405277 27 C 7.244976 6.009973 4.415498 3.787102 2.428064 28 C 7.443167 6.358442 5.234054 4.279078 2.803769 29 C 6.496374 5.572912 4.986704 3.768597 2.428312 30 C 5.127021 4.185921 3.810141 2.487694 1.406093 31 C 8.826302 7.775560 6.641274 5.711846 4.236557 32 H 6.656813 7.852976 9.888366 10.055885 11.403559 33 H 4.673914 5.281346 6.607694 7.219387 8.665523 34 H 3.901485 4.644912 6.318702 6.651136 8.025531 35 H 6.059430 7.148412 9.273619 9.008727 10.056020 36 H 1.084095 2.088087 4.470540 3.877534 4.939862 37 H 4.851374 3.500744 1.080850 2.241276 2.946152 38 H 6.224923 4.862882 2.719301 2.752403 2.170173 39 H 8.178345 6.896863 5.066290 4.661645 3.410532 40 H 6.977144 6.213914 5.932016 4.635828 3.411460 41 H 4.500970 3.800519 4.087942 2.679782 2.153312 42 H 2.703149 3.883297 6.090887 5.899434 7.095833 43 H 2.757309 3.448754 5.172228 5.346039 6.661662 26 27 28 29 30 26 C 0.000000 27 C 1.388888 0.000000 28 C 2.416922 1.404998 0.000000 29 C 2.797930 2.434388 1.405934 0.000000 30 C 2.423147 2.797182 2.416377 1.387758 0.000000 31 C 3.726345 2.457277 1.432789 2.458749 3.726172 32 H 12.534844 13.789337 14.019947 13.024116 11.692910 33 H 9.511577 10.865204 11.432648 10.746470 9.377460 34 H 9.034376 10.319405 10.701624 9.871784 8.522978 35 H 11.307852 12.343509 12.263618 11.123955 9.969779 36 H 6.270899 7.347161 7.339556 6.244275 4.940999 37 H 2.888430 4.224735 5.278399 5.317386 4.327436 38 H 1.083830 2.130918 3.390884 3.881627 3.413643 39 H 2.149162 1.083931 2.161540 3.416482 3.881105 40 H 3.882041 3.416220 2.162080 1.084120 2.149086 41 H 3.402305 3.880343 3.400661 2.146096 1.083199 42 H 8.300813 9.453874 9.568140 8.548129 7.258701 43 H 7.671706 8.924155 9.286874 8.477368 7.150646 31 32 33 34 35 31 C 0.000000 32 H 15.382828 0.000000 33 H 12.853004 4.172184 0.000000 34 H 12.091468 5.300920 3.924819 0.000000 35 H 13.477678 6.236277 7.399850 4.269215 0.000000 36 H 8.660422 6.851409 5.456955 4.524109 5.863128 37 H 6.612878 10.723494 7.214896 7.074910 10.208451 38 H 4.586262 12.527862 9.236629 8.947141 11.580807 39 H 2.680014 14.667043 11.575827 11.130233 13.309681 40 H 2.681349 13.372180 11.379101 10.386976 11.245759 41 H 4.601982 10.957465 8.961038 7.974310 9.109732 42 H 10.894139 4.604293 3.842013 4.550176 6.149568 43 H 10.663916 5.145588 2.773229 4.545238 7.263243 36 37 38 39 40 36 H 0.000000 37 H 5.548592 0.000000 38 H 6.625143 2.214805 0.000000 39 H 8.346947 4.663873 2.451696 0.000000 40 H 6.567817 6.342448 4.965704 4.311696 0.000000 41 H 4.135508 4.814924 4.308661 4.964272 2.477256 42 H 2.688519 7.063924 8.472734 10.384363 8.887085 43 H 3.309718 6.001790 7.634197 9.743639 9.010762 41 42 43 41 H 0.000000 42 H 6.525763 0.000000 43 H 6.646406 1.781507 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100004 0.0578088 0.0546156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7488363907 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.000589 -0.000315 0.000171 Rot= 1.000000 0.000005 -0.000001 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3036. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1933 1872. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2902. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3227 998. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271580 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001234 0.000000377 -0.000001467 2 9 -0.000000571 0.000003006 0.000000339 3 9 -0.000001117 -0.000001448 -0.000001258 4 8 0.000001790 -0.000001273 0.000000329 5 1 -0.000004855 0.000000519 -0.000000538 6 7 -0.000000053 -0.000001269 -0.000003009 7 7 -0.000000142 0.000001311 0.000000364 8 7 0.000001507 -0.000001737 -0.000003080 9 7 0.000000007 0.000000045 0.000000195 10 7 0.000002275 -0.000001567 -0.000001673 11 6 -0.000001378 -0.000001654 0.000003079 12 6 -0.000003871 0.000000199 0.000000226 13 6 -0.000000534 0.000000302 0.000002426 14 6 -0.000004798 0.000002296 -0.000000731 15 6 0.000002854 -0.000000757 0.000001355 16 6 -0.000000278 -0.000000315 0.000001251 17 6 0.000000350 0.000005870 0.000001031 18 6 -0.000000475 -0.000002372 -0.000000980 19 6 -0.000000624 0.000002864 -0.000000392 20 6 0.000005811 0.000001989 0.000003320 21 6 0.000002409 -0.000001642 -0.000001797 22 6 0.000000508 -0.000000525 0.000000659 23 6 -0.000000581 -0.000002848 -0.000001813 24 6 -0.000000958 0.000002147 0.000002638 25 6 0.000001020 0.000000488 -0.000002161 26 6 -0.000000676 0.000000003 0.000001186 27 6 0.000000486 0.000000639 -0.000001615 28 6 0.000001435 -0.000001632 -0.000001554 29 6 0.000001500 -0.000001942 0.000001033 30 6 0.000001217 -0.000000298 0.000000273 31 6 0.000000717 0.000001107 0.000004305 32 1 -0.000000341 -0.000000926 -0.000000586 33 1 -0.000001971 -0.000001407 -0.000001366 34 1 -0.000001842 0.000000955 -0.000001953 35 1 0.000000841 0.000003712 0.000000675 36 1 0.000000131 0.000000293 0.000001268 37 1 -0.000001524 -0.000000726 -0.000000109 38 1 -0.000000770 -0.000001415 -0.000000782 39 1 -0.000000167 -0.000001227 0.000000445 40 1 0.000002002 0.000000221 0.000000976 41 1 0.000001437 -0.000000079 0.000000410 42 1 -0.000000539 0.000000085 -0.000000895 43 1 0.000001001 -0.000001367 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005870 RMS 0.000001758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003529 RMS 0.000000840 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.36D-09 DEPred=-9.80D-10 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.36D-03 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00031 0.00340 0.00411 0.00857 0.01069 Eigenvalues --- 0.01176 0.01485 0.01498 0.01622 0.01733 Eigenvalues --- 0.01752 0.01766 0.01949 0.02016 0.02018 Eigenvalues --- 0.02051 0.02083 0.02088 0.02126 0.02128 Eigenvalues --- 0.02129 0.02159 0.02165 0.02171 0.02234 Eigenvalues --- 0.02248 0.02337 0.02361 0.02414 0.02444 Eigenvalues --- 0.02503 0.03501 0.03936 0.04713 0.04916 Eigenvalues --- 0.05501 0.06486 0.06841 0.07038 0.07619 Eigenvalues --- 0.08004 0.08275 0.09438 0.12032 0.12951 Eigenvalues --- 0.15703 0.15778 0.15977 0.15997 0.16001 Eigenvalues --- 0.16006 0.16010 0.16032 0.16110 0.16234 Eigenvalues --- 0.16769 0.18345 0.20229 0.21482 0.22080 Eigenvalues --- 0.22498 0.23019 0.23559 0.23656 0.23905 Eigenvalues --- 0.23984 0.24133 0.24194 0.24836 0.24933 Eigenvalues --- 0.25053 0.25242 0.25338 0.25783 0.26492 Eigenvalues --- 0.26706 0.28211 0.31422 0.33064 0.34231 Eigenvalues --- 0.34453 0.34764 0.35030 0.35162 0.35307 Eigenvalues --- 0.35388 0.35410 0.35528 0.35581 0.35781 Eigenvalues --- 0.35927 0.36123 0.36302 0.37390 0.38684 Eigenvalues --- 0.39106 0.39784 0.40791 0.41411 0.41937 Eigenvalues --- 0.42449 0.43951 0.44776 0.44856 0.45602 Eigenvalues --- 0.45954 0.46108 0.46281 0.46684 0.47930 Eigenvalues --- 0.48778 0.50352 0.50523 0.51094 0.52212 Eigenvalues --- 0.52575 0.53614 0.54635 0.54989 0.58470 Eigenvalues --- 0.61247 0.65309 1.26767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.88915777D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.54317 -0.54317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021298 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38061 -0.00000 0.00001 0.00000 0.00001 3.38062 R2 3.19881 0.00000 -0.00000 -0.00000 -0.00000 3.19880 R3 2.56606 -0.00000 -0.00000 -0.00000 -0.00000 2.56606 R4 2.62004 -0.00000 0.00001 -0.00000 0.00001 2.62004 R5 1.83172 0.00000 0.00000 0.00000 0.00000 1.83172 R6 2.68116 0.00000 0.00000 0.00000 0.00001 2.68116 R7 2.57924 -0.00000 0.00000 0.00000 0.00000 2.57924 R8 2.50327 0.00000 -0.00000 0.00000 -0.00000 2.50327 R9 2.57744 -0.00000 0.00000 0.00000 0.00000 2.57744 R10 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R11 2.55449 0.00000 0.00000 0.00000 0.00000 2.55450 R12 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R13 2.54568 0.00000 -0.00001 -0.00000 -0.00001 2.54568 R14 2.53575 -0.00000 0.00000 -0.00000 0.00000 2.53575 R15 2.19943 -0.00000 -0.00000 -0.00000 -0.00000 2.19943 R16 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R17 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 R18 2.94820 0.00000 -0.00001 -0.00000 -0.00001 2.94819 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R21 2.96749 -0.00000 -0.00000 -0.00001 -0.00001 2.96748 R22 2.80871 -0.00000 0.00000 -0.00000 -0.00000 2.80871 R23 2.64853 0.00000 0.00000 0.00000 0.00000 2.64854 R24 2.64332 0.00000 0.00000 0.00000 0.00000 2.64333 R25 2.62664 0.00000 -0.00000 0.00000 0.00000 2.62664 R26 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R27 2.64222 -0.00000 0.00000 -0.00000 -0.00000 2.64222 R28 2.62527 0.00000 -0.00000 0.00000 0.00000 2.62527 R29 2.05920 0.00000 0.00000 0.00000 0.00000 2.05921 R30 2.59179 0.00000 -0.00000 0.00000 -0.00000 2.59178 R31 2.61125 -0.00000 0.00000 -0.00000 -0.00000 2.61125 R32 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R33 2.66359 0.00000 0.00000 0.00000 0.00000 2.66359 R34 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R35 2.78828 -0.00000 0.00000 -0.00000 -0.00000 2.78828 R36 2.65559 0.00000 -0.00000 0.00000 -0.00000 2.65559 R37 2.65713 -0.00000 0.00000 -0.00000 0.00000 2.65713 R38 2.62462 -0.00000 0.00000 -0.00000 0.00000 2.62462 R39 2.04814 0.00000 -0.00000 0.00000 -0.00000 2.04814 R40 2.65506 -0.00000 -0.00000 -0.00000 -0.00000 2.65506 R41 2.04833 0.00000 0.00000 0.00000 0.00000 2.04833 R42 2.65683 -0.00000 0.00000 -0.00000 -0.00000 2.65683 R43 2.70758 0.00000 -0.00000 0.00000 0.00000 2.70758 R44 2.62248 0.00000 -0.00000 0.00000 0.00000 2.62248 R45 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R46 2.04695 0.00000 -0.00000 0.00000 -0.00000 2.04695 A1 1.55061 -0.00000 -0.00000 -0.00000 -0.00000 1.55061 A2 1.91000 -0.00000 -0.00000 -0.00001 -0.00001 1.91000 A3 1.78927 -0.00000 0.00000 -0.00000 -0.00000 1.78927 A4 1.78553 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91156 0.00000 -0.00000 0.00000 0.00000 1.91156 A6 2.11350 -0.00000 -0.00000 -0.00001 -0.00001 2.11349 A7 2.25783 0.00000 0.00000 0.00000 0.00001 2.25784 A8 1.96357 -0.00000 0.00000 -0.00000 0.00000 1.96357 A9 2.01085 0.00000 -0.00000 0.00000 0.00000 2.01085 A10 2.15055 -0.00000 -0.00000 -0.00000 -0.00000 2.15054 A11 2.12176 -0.00000 0.00000 -0.00000 0.00000 2.12177 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.21433 -0.00000 0.00000 -0.00000 0.00000 2.21434 A14 2.14129 0.00000 -0.00000 0.00000 -0.00000 2.14128 A15 1.96579 -0.00000 -0.00000 -0.00000 -0.00000 1.96579 A16 1.87684 -0.00000 -0.00001 -0.00001 -0.00001 1.87683 A17 1.90421 -0.00000 0.00000 0.00001 0.00001 1.90422 A18 1.91826 -0.00000 0.00000 -0.00001 -0.00000 1.91825 A19 1.88428 0.00000 0.00000 0.00001 0.00001 1.88429 A20 1.91427 0.00000 -0.00000 0.00000 0.00000 1.91428 A21 1.83056 0.00000 -0.00000 0.00000 0.00000 1.83056 A22 1.95443 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 2.10851 A60 2.06843 0.00000 -0.00001 0.00000 -0.00000 2.06842 A61 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A62 2.09805 -0.00000 -0.00000 -0.00000 -0.00000 2.09805 A63 2.09455 -0.00000 0.00000 -0.00000 0.00000 2.09455 A64 2.09447 -0.00000 -0.00000 -0.00000 -0.00000 2.09446 A65 2.09389 0.00000 -0.00000 0.00000 0.00000 2.09389 A66 2.09483 -0.00000 0.00000 -0.00000 0.00000 2.09483 A67 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A68 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A69 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10699 -0.00000 0.00000 -0.00000 0.00000 2.10699 A71 2.08052 0.00000 -0.00000 0.00000 -0.00000 2.08052 A72 2.09567 0.00000 -0.00000 0.00000 -0.00000 2.09567 A73 3.14204 -0.00000 -0.00000 -0.00000 -0.00000 3.14204 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00690 -0.00000 -0.00000 0.00000 0.00000 -0.00690 D2 3.08595 0.00000 0.00001 0.00001 0.00001 3.08596 D3 0.00177 -0.00000 0.00001 -0.00000 0.00000 0.00177 D4 3.13767 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-3.12830 D41 2.00161 0.00000 0.00000 -0.00001 -0.00000 2.00161 D42 -1.08971 0.00000 0.00000 -0.00000 0.00000 -1.08970 D43 -2.18458 -0.00000 0.00001 -0.00001 -0.00000 -2.18458 D44 1.00729 -0.00000 0.00001 -0.00001 0.00000 1.00729 D45 0.12830 0.00000 -0.00000 0.00002 0.00002 0.12831 D46 -3.01563 0.00000 0.00001 0.00001 0.00002 -3.01560 D47 -1.90201 -0.00000 -0.00001 0.00002 0.00001 -1.90199 D48 1.23726 -0.00000 0.00000 0.00001 0.00002 1.23727 D49 2.27561 0.00000 -0.00001 0.00002 0.00002 2.27562 D50 -0.86832 0.00000 0.00000 0.00002 0.00002 -0.86829 D51 -3.11237 -0.00000 0.00000 -0.00000 -0.00000 -3.11237 D52 -0.02166 -0.00000 0.00001 -0.00000 0.00001 -0.02165 D53 -0.01894 -0.00000 0.00000 -0.00001 -0.00000 -0.01895 D54 3.07177 -0.00000 0.00001 -0.00001 0.00000 3.07177 D55 0.04720 -0.00000 0.00001 -0.00002 -0.00001 0.04719 D56 -3.13295 0.00000 -0.00000 0.00001 0.00000 -3.13295 D57 -3.04528 -0.00000 0.00001 -0.00001 -0.00001 -3.04528 D58 0.05775 0.00000 -0.00000 0.00001 0.00001 0.05776 D59 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0.00000 0.00000 -0.00000 0.00000 -0.00089 D96 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D97 3.13930 0.00000 0.00001 -0.00000 0.00001 3.13931 D98 -0.00193 0.00000 0.00001 -0.00000 0.00001 -0.00192 D99 0.00103 -0.00000 -0.00000 -0.00000 -0.00000 0.00103 D100 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D102 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D103 0.00041 0.00000 -0.00000 0.00000 -0.00000 0.00041 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14068 0.00000 -0.00001 0.00000 -0.00001 -3.14069 D106 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001223 0.000006 NO RMS Displacement 0.000213 0.000004 NO Predicted change in Energy=-6.214306D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175486 5.334780 7.729365 2 9 0 -0.349067 7.450578 1.363949 3 9 0 2.901060 10.173023 4.809047 4 8 0 2.668090 5.922892 5.013957 5 1 0 1.719937 5.726712 4.968451 6 7 0 5.257739 6.048772 1.670409 7 7 0 4.960248 8.129354 2.529889 8 7 0 4.756095 7.179845 3.487514 9 7 0 1.852012 7.721631 8.754045 10 7 0 -0.048427 9.149878 16.000734 11 6 0 5.257077 7.398325 1.466472 12 6 0 4.935232 5.951848 2.951561 13 6 0 4.375029 7.547456 4.837249 14 6 0 2.855670 7.325717 5.113559 15 6 0 1.976383 8.111377 4.076492 16 6 0 1.168930 7.414934 3.166924 17 6 0 0.429441 8.138275 2.238527 18 6 0 0.424255 9.536299 2.216799 19 6 0 1.249452 10.226173 3.096059 20 6 0 2.009883 9.506571 3.982041 21 6 0 2.499586 7.840900 6.461482 22 6 0 2.167822 7.118404 7.591678 23 6 0 1.760508 5.493361 9.362764 24 6 0 1.629974 6.843918 9.744452 25 6 0 1.271945 7.317833 11.095119 26 6 0 1.093328 6.424483 12.165085 27 6 0 0.753878 6.890851 13.428526 28 6 0 0.587525 8.269524 13.642075 29 6 0 0.765691 9.172162 12.578990 30 6 0 1.104653 8.695632 11.320462 31 6 0 0.236728 8.755025 14.943658 32 1 0 5.487335 7.853521 0.512819 33 1 0 4.821573 5.043525 3.524097 34 1 0 1.135980 6.333430 3.131361 35 1 0 -0.263429 10.038088 1.536571 36 1 0 2.498775 8.917881 6.585469 37 1 0 1.622953 4.614750 9.977060 38 1 0 1.221012 5.357416 12.024544 39 1 0 0.618616 6.195047 14.248568 40 1 0 0.637658 10.235885 12.744579 41 1 0 1.242487 9.386350 10.497521 42 1 0 4.627078 8.595895 4.974651 43 1 0 4.938800 6.937679 5.546423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167181 0.000000 3 F 5.697658 5.462942 0.000000 4 O 2.821697 4.975904 4.261441 0.000000 5 H 2.825558 4.499437 4.603275 0.969305 0.000000 6 N 6.835277 5.787509 5.693368 4.231010 4.847355 7 N 6.526798 5.478046 3.689364 4.036466 4.713692 8 N 5.296896 5.535838 3.761213 2.875713 3.677367 9 N 2.617568 7.715682 4.761600 4.229622 4.281106 10 N 9.376370 14.738165 11.618957 11.768695 11.685737 11 C 7.278615 5.607325 4.941921 4.632969 5.250667 12 C 5.551971 5.717563 5.040479 3.065004 3.802191 13 C 4.254205 5.864323 3.011144 2.363064 3.222086 14 C 3.356921 4.934117 2.863903 1.418811 1.966663 15 C 4.592669 3.633492 2.375300 2.479267 2.558903 16 C 5.114300 2.357182 3.647451 2.808060 2.529665 17 C 6.407617 1.357899 4.105688 4.197914 3.864389 18 C 7.148983 2.382354 3.641391 5.090736 4.874765 19 C 6.800793 3.641345 2.380118 4.920274 4.896157 20 C 5.610142 4.079971 1.386468 3.786931 3.917194 21 C 2.827225 5.852522 2.886264 2.408833 2.703106 22 C 1.788947 6.725302 4.196590 2.885163 3.003120 23 C 1.692734 8.500709 6.628456 4.463219 4.400691 24 C 2.575976 8.632350 6.087431 4.929863 4.905754 25 C 4.009637 9.866153 7.093718 6.393404 6.345741 26 C 4.694052 10.945223 8.451670 7.339625 7.257483 27 C 6.076411 12.127811 9.469871 8.683670 8.594263 28 C 6.789292 12.340999 9.327279 9.180406 9.109336 29 C 6.342862 11.401039 8.119947 8.450243 8.408450 30 C 5.033685 10.138817 6.914353 7.064306 7.038544 31 C 8.216013 13.654788 10.574484 10.608084 10.529736 32 H 8.330122 5.911884 5.525078 5.651170 6.210416 33 H 4.977035 6.098825 5.625942 2.762329 3.488990 34 H 4.818663 2.564591 4.546715 2.461722 2.020894 35 H 8.149853 2.594675 4.554261 6.133584 5.856578 36 H 3.775133 6.125966 2.211987 3.386485 3.661270 37 H 2.424019 9.279896 7.696513 5.237932 5.131474 38 H 4.400012 10.977011 8.836064 7.180678 7.083344 39 H 6.757508 12.981764 10.494684 9.463216 9.356966 40 H 7.179005 11.757989 8.252249 9.082240 9.053846 41 H 4.994837 9.471135 5.977328 6.640584 6.647670 42 H 4.922765 6.253874 2.343907 3.314230 4.084571 43 H 3.869163 6.761486 3.894042 2.543509 3.487345 6 7 8 9 10 6 N 0.000000 7 N 2.270689 0.000000 8 N 2.198373 1.363925 0.000000 9 N 8.035878 6.969039 6.038508 0.000000 10 N 15.592642 14.408053 13.547884 7.626668 0.000000 11 C 1.364875 1.324147 2.093640 8.050324 15.571163 12 C 1.324672 2.218099 1.351781 6.804940 14.329871 13 C 3.613046 2.450510 1.449873 4.662322 12.114377 14 C 4.388144 3.427891 2.505377 3.797001 11.414549 15 C 4.561894 3.360916 2.990225 4.695410 12.139436 16 C 4.563368 3.910282 3.609127 5.637073 13.007639 17 C 5.291621 4.540175 4.604182 6.682011 13.807608 18 C 5.985312 4.759491 5.092389 6.933044 13.797450 19 C 5.962342 4.299675 4.661533 6.216801 13.014359 20 C 5.277177 3.565127 3.633166 5.097348 12.198887 21 C 5.811498 4.647095 3.791215 2.385252 9.960077 22 C 6.764106 5.868677 4.852535 1.347114 8.930335 23 C 8.468260 7.992182 6.807080 2.311731 7.791343 24 C 8.887244 8.049409 7.002482 1.341859 6.875722 25 C 10.311268 9.360840 8.368632 2.445436 5.400448 26 C 11.296977 10.521248 9.449162 3.727383 4.841859 27 C 12.619318 11.747670 10.720307 4.873076 3.516128 28 C 13.040837 11.942405 11.030843 5.078578 2.596677 29 C 12.203738 10.939205 10.126579 4.232533 3.517331 30 C 10.834090 9.615636 8.774150 2.844946 4.841579 31 C 14.446920 13.296795 12.415680 6.479841 1.163888 32 H 2.156351 2.102968 3.136457 9.008373 16.498507 33 H 2.153352 3.245000 2.137637 6.583533 14.008766 34 H 4.382273 4.267569 3.734769 5.835614 13.227093 35 H 6.812919 5.649491 6.096831 7.869752 14.493004 36 H 6.324673 4.809195 4.208751 2.559696 9.756500 37 H 9.179790 8.885400 7.649216 3.346781 7.723053 38 H 11.134687 10.574215 9.418012 4.084585 5.639533 39 H 13.407198 12.645899 11.571035 5.834510 3.499437 40 H 12.708828 11.289914 10.582730 4.870368 3.500381 41 H 10.255710 8.881720 8.145815 2.486467 5.657538 42 H 4.219430 2.511081 2.057528 4.769607 11.989235 43 H 3.989406 3.243459 2.081137 4.520142 11.792324 11 12 13 14 15 11 C 0.000000 12 C 2.097943 0.000000 13 C 3.487461 2.532905 0.000000 14 C 4.367295 3.299444 1.560117 0.000000 15 C 4.252482 3.831947 2.578810 1.570323 0.000000 16 C 4.427726 4.046237 3.617543 2.577293 1.401545 17 C 4.944660 5.058758 4.761312 3.848721 2.402472 18 C 5.337611 5.808362 5.141096 4.380602 2.810331 19 C 5.168495 5.645857 4.469508 3.881094 2.441729 20 C 4.617041 4.717586 3.188014 2.598426 1.398789 21 C 5.722740 4.671234 2.498305 1.486306 2.456639 22 C 6.865858 5.527214 3.555661 2.580153 3.657755 23 C 8.843433 7.168864 5.615631 4.755276 5.902989 24 C 9.054733 7.606832 5.666651 4.814523 5.818266 25 C 10.421065 9.033445 6.988763 6.187674 7.098385 26 C 11.521523 9.993630 8.107269 7.324076 8.309677 27 C 12.791680 11.319552 9.346332 8.587510 9.510244 28 C 13.069392 11.771205 9.612052 8.875294 9.667177 29 C 12.116399 10.974648 8.694916 7.969319 8.653526 30 C 10.771571 9.604175 7.351579 6.593055 7.319587 31 C 14.445728 13.181204 10.987414 10.272907 11.024335 32 H 1.081516 3.141439 4.475667 5.326448 5.009295 33 H 3.157304 1.079707 2.862418 3.405813 4.220422 34 H 4.570481 3.822598 3.856858 2.805545 2.181891 35 H 6.119579 6.762073 6.213937 5.466313 3.896174 36 H 6.010109 5.285732 2.907692 2.197471 2.686691 37 H 9.663604 7.881412 6.526281 5.702856 6.867897 38 H 11.485993 9.821803 8.148700 7.369399 8.445497 39 H 13.650831 12.096061 10.223140 9.472656 10.439683 40 H 12.513452 11.520648 9.149944 8.462927 9.024492 41 H 10.081122 9.075995 6.725551 5.986286 6.587395 42 H 3.760106 3.343477 1.087029 2.184155 2.840357 43 H 4.118191 2.775821 1.092059 2.162724 3.509156 16 17 18 19 20 16 C 0.000000 17 C 1.389959 0.000000 18 C 2.440792 1.398202 0.000000 19 C 2.813284 2.401478 1.389235 0.000000 20 C 2.397199 2.722108 2.373010 1.371512 0.000000 21 C 3.578575 4.712460 5.019831 4.310271 3.026862 22 C 4.545785 5.719994 6.146183 5.541861 4.331023 23 C 6.513896 7.715054 8.318397 7.869706 6.717159 24 C 6.618345 7.710742 8.085062 7.468974 6.359200 25 C 7.929459 8.934325 9.190470 8.511399 7.478704 26 C 9.052823 10.095265 10.445068 9.834859 8.792129 27 C 10.283356 11.263987 11.524317 10.868756 9.882086 28 C 10.526022 11.405399 11.496448 10.746399 9.842238 29 C 9.583186 10.397460 10.374208 9.553583 8.692950 30 C 8.253756 9.124039 9.167679 8.366859 7.438379 31 C 11.889335 12.721551 12.752195 11.981464 11.129507 32 H 5.087756 5.351771 5.600898 5.501114 5.182736 33 H 4.369549 5.524581 6.421094 6.308970 5.294724 34 H 1.082591 2.133967 3.406075 3.894557 3.399440 35 H 3.404503 2.140584 1.089684 2.180868 3.380944 36 H 3.964062 4.877072 4.875587 3.930447 2.713560 37 H 7.377338 8.586302 9.267155 8.886830 7.747250 38 H 9.093598 10.204210 10.690639 10.169732 9.084033 39 H 11.162160 12.167704 12.488603 11.875454 10.876736 40 H 9.998574 10.715431 10.553157 9.667902 8.899268 41 H 7.591412 8.392241 8.322400 7.448959 6.561618 42 H 4.076927 5.031496 5.114081 4.194672 2.943521 43 H 4.483493 5.719959 6.182260 5.516318 4.198221 21 22 23 24 25 21 C 0.000000 22 C 1.381814 0.000000 23 C 3.804552 2.437912 0.000000 24 C 3.539504 2.235857 1.409514 0.000000 25 C 4.821960 3.621667 2.562898 1.475494 0.000000 26 C 6.042755 4.748906 3.027395 2.514633 1.405277 27 C 7.244985 6.009976 4.415508 3.787104 2.428064 28 C 7.443159 6.358437 5.234069 4.279079 2.803771 29 C 6.496350 5.572897 4.986718 3.768596 2.428313 30 C 5.126996 4.185905 3.810153 2.487693 1.406093 31 C 8.826294 7.775555 6.641290 5.711848 4.236560 32 H 6.656831 7.853013 9.888434 10.055923 11.403577 33 H 4.673880 5.281357 6.607760 7.219455 8.665605 34 H 3.901486 4.644924 6.318713 6.651135 8.025521 35 H 6.059425 7.148416 9.273627 9.008718 10.055993 36 H 1.084095 2.088086 4.470542 3.877539 4.939860 37 H 4.851373 3.500745 1.080850 2.241282 2.946170 38 H 6.224959 4.862904 2.719304 2.752410 2.170175 39 H 8.178362 6.896870 5.066297 4.661646 3.410532 40 H 6.977109 6.213894 5.932032 4.635827 3.411461 41 H 4.500925 3.800493 4.087956 2.679780 2.153312 42 H 2.703128 3.883265 6.090851 5.899411 7.095808 43 H 2.757337 3.448775 5.172239 5.346080 6.661710 26 27 28 29 30 26 C 0.000000 27 C 1.388888 0.000000 28 C 2.416922 1.404997 0.000000 29 C 2.797929 2.434386 1.405934 0.000000 30 C 2.423146 2.797180 2.416377 1.387758 0.000000 31 C 3.726346 2.457278 1.432790 2.458751 3.726174 32 H 12.534941 13.789411 14.019935 13.024025 11.692827 33 H 9.511757 10.865379 11.432747 10.746484 9.377456 34 H 9.034284 10.319319 10.701607 9.871840 8.523049 35 H 11.307707 12.343363 12.263571 11.124025 9.969872 36 H 6.270919 7.347173 7.339546 6.244241 4.940964 37 H 2.888440 4.224754 5.278429 5.317419 4.327466 38 H 1.083830 2.130915 3.390882 3.881626 3.413643 39 H 2.149162 1.083931 2.161539 3.416480 3.881104 40 H 3.882040 3.416218 2.162080 1.084120 2.149087 41 H 3.402304 3.880341 3.400661 2.146095 1.083199 42 H 8.300888 9.453933 9.568111 8.548004 7.258563 43 H 7.671878 8.924311 9.286926 8.477309 7.150567 31 32 33 34 35 31 C 0.000000 32 H 15.382805 0.000000 33 H 12.853108 4.172184 0.000000 34 H 12.091449 5.301107 3.924500 0.000000 35 H 13.477625 6.236320 7.399539 4.269215 0.000000 36 H 8.660410 6.851382 5.456925 4.524098 5.863105 37 H 6.612911 10.723570 7.214967 7.074928 10.208471 38 H 4.586260 12.528044 9.236892 8.946986 11.580580 39 H 2.680014 14.667167 11.576058 11.130100 13.309464 40 H 2.681349 13.372023 11.379061 10.387081 11.245911 41 H 4.601983 10.957307 8.960950 7.974458 9.109949 42 H 10.894107 4.604249 3.842039 4.550191 6.149583 43 H 10.663970 5.145564 2.773330 4.545227 7.263239 36 37 38 39 40 36 H 0.000000 37 H 5.548594 0.000000 38 H 6.625189 2.214792 0.000000 39 H 8.346971 4.663884 2.451691 0.000000 40 H 6.567765 6.342485 4.965703 4.311695 0.000000 41 H 4.135441 4.814955 4.308662 4.964270 2.477256 42 H 2.688509 7.063878 8.472899 10.384477 8.886890 43 H 3.309765 6.001782 7.634477 9.743861 9.010630 41 42 43 41 H 0.000000 42 H 6.525517 0.000000 43 H 6.646209 1.781509 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100030 0.0578085 0.0546159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7503116625 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.000353 -0.000193 0.000107 Rot= 1.000000 0.000003 -0.000001 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2784 111. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3343 1786. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271581 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001291 0.000001639 -0.000001436 2 9 -0.000001480 0.000002067 -0.000000199 3 9 -0.000002366 -0.000002094 -0.000003046 4 8 0.000000697 -0.000000034 0.000000568 5 1 -0.000003564 0.000000475 -0.000001114 6 7 -0.000002289 -0.000000166 -0.000003804 7 7 0.000001295 0.000000162 0.000001250 8 7 -0.000000214 -0.000001447 -0.000002648 9 7 -0.000000057 0.000000735 0.000001448 10 7 0.000002101 -0.000001246 -0.000000886 11 6 -0.000000637 -0.000002572 0.000001071 12 6 -0.000001152 0.000000532 0.000002245 13 6 0.000000047 0.000000886 0.000001102 14 6 -0.000004717 -0.000000078 0.000000374 15 6 0.000000915 0.000001654 -0.000001271 16 6 -0.000000028 -0.000000932 0.000001848 17 6 0.000001411 0.000005879 0.000001846 18 6 -0.000000480 -0.000001388 -0.000001400 19 6 -0.000001046 0.000002765 -0.000000839 20 6 0.000007334 0.000001919 0.000006585 21 6 0.000002317 -0.000000568 -0.000001062 22 6 0.000000555 -0.000003080 -0.000000815 23 6 -0.000000860 -0.000002619 -0.000000393 24 6 -0.000000633 0.000001489 0.000000854 25 6 0.000000754 0.000000297 -0.000001719 26 6 -0.000000698 -0.000000253 0.000001809 27 6 0.000000540 -0.000000474 -0.000001477 28 6 0.000001288 -0.000001006 -0.000001010 29 6 0.000001468 -0.000001478 0.000000980 30 6 0.000001095 -0.000000023 0.000000382 31 6 0.000000998 0.000000540 0.000002790 32 1 -0.000000484 -0.000000745 -0.000000436 33 1 -0.000001547 -0.000001379 -0.000001428 34 1 -0.000001636 0.000001217 -0.000001839 35 1 0.000001313 0.000003647 0.000001011 36 1 0.000000261 -0.000000064 0.000001287 37 1 -0.000001436 -0.000000339 -0.000000345 38 1 -0.000000781 -0.000000956 -0.000000718 39 1 -0.000000119 -0.000001008 0.000000195 40 1 0.000002041 0.000000039 0.000000817 41 1 0.000001383 -0.000000179 0.000000587 42 1 -0.000000344 -0.000000467 -0.000000679 43 1 0.000000047 -0.000001349 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007334 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005499 RMS 0.000000760 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -8.61D-10 DEPred=-6.21D-10 R= 1.39D+00 Trust test= 1.39D+00 RLast= 7.91D-04 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00029 0.00294 0.00411 0.00818 0.01037 Eigenvalues --- 0.01178 0.01486 0.01499 0.01622 0.01733 Eigenvalues --- 0.01754 0.01767 0.01950 0.02016 0.02018 Eigenvalues --- 0.02057 0.02083 0.02088 0.02127 0.02129 Eigenvalues --- 0.02134 0.02159 0.02163 0.02166 0.02234 Eigenvalues --- 0.02249 0.02338 0.02361 0.02418 0.02454 Eigenvalues --- 0.02513 0.03909 0.04092 0.04765 0.04939 Eigenvalues --- 0.05495 0.06483 0.06858 0.07043 0.07552 Eigenvalues --- 0.07994 0.08275 0.09440 0.12173 0.12998 Eigenvalues --- 0.15747 0.15782 0.15981 0.16001 0.16002 Eigenvalues --- 0.16007 0.16016 0.16033 0.16097 0.16221 Eigenvalues --- 0.16702 0.18162 0.19971 0.21953 0.22163 Eigenvalues --- 0.22530 0.22999 0.23506 0.23700 0.23924 Eigenvalues --- 0.24007 0.24188 0.24382 0.24859 0.24927 Eigenvalues --- 0.25034 0.25279 0.25336 0.25784 0.26403 Eigenvalues --- 0.26915 0.28390 0.31437 0.33049 0.34068 Eigenvalues --- 0.34423 0.34775 0.35032 0.35146 0.35310 Eigenvalues --- 0.35390 0.35412 0.35512 0.35577 0.35747 Eigenvalues --- 0.35925 0.36027 0.36293 0.37331 0.38708 Eigenvalues --- 0.39180 0.39862 0.40743 0.41409 0.41942 Eigenvalues --- 0.42455 0.43992 0.44674 0.44874 0.45355 Eigenvalues --- 0.45719 0.46103 0.46166 0.46809 0.47859 Eigenvalues --- 0.49023 0.50289 0.50536 0.51030 0.51907 Eigenvalues --- 0.52804 0.53898 0.54707 0.56023 0.57199 Eigenvalues --- 0.59328 0.65073 1.26126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.42056995D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.49508 -0.49508 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38062 -0.00000 0.00000 -0.00000 0.00000 3.38062 R2 3.19880 0.00000 -0.00000 -0.00000 -0.00000 3.19880 R3 2.56606 0.00000 -0.00000 0.00000 -0.00000 2.56606 R4 2.62004 -0.00001 0.00000 -0.00000 0.00000 2.62004 R5 1.83172 0.00000 0.00000 0.00000 0.00000 1.83173 R6 2.68116 0.00000 0.00000 0.00000 0.00001 2.68117 R7 2.57924 -0.00000 0.00000 -0.00000 -0.00000 2.57924 R8 2.50327 0.00000 -0.00000 0.00000 0.00000 2.50327 R9 2.57744 -0.00000 0.00000 -0.00000 0.00000 2.57745 R10 2.50228 0.00000 -0.00000 0.00000 -0.00000 2.50227 R11 2.55450 -0.00000 0.00000 -0.00000 0.00000 2.55450 R12 2.73986 0.00000 0.00000 0.00000 0.00001 2.73987 R13 2.54568 0.00000 -0.00000 0.00000 -0.00000 2.54567 R14 2.53575 -0.00000 0.00000 -0.00000 -0.00000 2.53575 R15 2.19943 -0.00000 -0.00000 -0.00000 -0.00000 2.19943 R16 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94819 0.00000 -0.00000 0.00000 -0.00000 2.94819 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R21 2.96748 -0.00000 -0.00001 -0.00001 -0.00001 2.96747 R22 2.80871 -0.00000 -0.00000 0.00000 -0.00000 2.80871 R23 2.64854 0.00000 0.00000 0.00000 0.00000 2.64854 R24 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R25 2.62664 0.00000 0.00000 0.00000 0.00000 2.62664 R26 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R27 2.64222 -0.00000 -0.00000 -0.00000 -0.00001 2.64221 R28 2.62527 0.00000 0.00000 0.00000 0.00000 2.62527 R29 2.05921 0.00000 0.00000 0.00000 0.00000 2.05921 R30 2.59178 0.00000 -0.00000 0.00000 0.00000 2.59178 R31 2.61125 0.00000 -0.00000 -0.00000 -0.00000 2.61125 R32 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R33 2.66359 0.00000 0.00000 0.00000 0.00001 2.66360 R34 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R35 2.78828 -0.00000 -0.00000 -0.00000 -0.00000 2.78828 R36 2.65559 0.00000 -0.00000 0.00000 0.00000 2.65559 R37 2.65713 0.00000 0.00000 -0.00000 0.00000 2.65713 R38 2.62462 -0.00000 0.00000 -0.00000 -0.00000 2.62462 R39 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R40 2.65506 -0.00000 -0.00000 -0.00000 -0.00000 2.65506 R41 2.04833 0.00000 0.00000 0.00000 0.00000 2.04833 R42 2.65683 -0.00000 -0.00000 -0.00000 -0.00000 2.65683 R43 2.70758 0.00000 0.00000 0.00000 0.00000 2.70758 R44 2.62248 -0.00000 0.00000 0.00000 0.00000 2.62248 R45 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R46 2.04695 -0.00000 -0.00000 0.00000 0.00000 2.04695 A1 1.55061 0.00000 -0.00000 0.00000 -0.00000 1.55061 A2 1.91000 -0.00000 -0.00000 -0.00000 -0.00001 1.90999 A3 1.78927 -0.00000 -0.00000 -0.00000 -0.00000 1.78927 A4 1.78552 -0.00000 -0.00000 -0.00000 -0.00000 1.78552 A5 1.91156 0.00000 0.00000 0.00000 0.00000 1.91156 A6 2.11349 -0.00000 -0.00000 -0.00000 -0.00001 2.11349 A7 2.25784 -0.00000 0.00000 0.00000 0.00001 2.25785 A8 1.96357 -0.00000 0.00000 -0.00000 0.00000 1.96357 A9 2.01085 0.00000 0.00000 0.00000 0.00000 2.01085 A10 2.15054 -0.00000 -0.00000 -0.00000 -0.00000 2.15054 A11 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12177 A12 1.92757 0.00000 -0.00000 0.00000 0.00000 1.92757 A13 2.21434 -0.00000 0.00000 -0.00000 0.00000 2.21434 A14 2.14128 0.00000 -0.00000 0.00000 -0.00000 2.14128 A15 1.96579 0.00000 -0.00000 0.00000 0.00000 1.96579 A16 1.87683 -0.00000 -0.00001 -0.00000 -0.00001 1.87682 A17 1.90422 -0.00000 0.00001 -0.00000 0.00001 1.90423 A18 1.91825 -0.00000 -0.00000 -0.00000 -0.00000 1.91825 A19 1.88429 -0.00000 0.00001 0.00000 0.00001 1.88430 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83056 0.00000 0.00000 0.00000 0.00000 1.83056 A22 1.95443 -0.00000 -0.00000 -0.00000 -0.00000 1.95442 A23 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A24 1.93610 -0.00000 -0.00000 -0.00000 -0.00001 1.93610 A25 1.92269 -0.00000 0.00000 -0.00001 -0.00001 1.92268 A26 1.86644 0.00000 0.00000 0.00001 0.00002 1.86646 A27 2.09737 -0.00000 0.00000 0.00000 0.00000 2.09737 A28 2.12965 0.00000 0.00000 -0.00000 0.00000 2.12965 A29 2.05512 0.00000 -0.00000 -0.00000 -0.00000 2.05512 A30 2.07303 -0.00000 0.00000 -0.00000 0.00000 2.07303 A31 2.13562 0.00000 -0.00000 0.00001 0.00001 2.13562 A32 2.07344 -0.00000 0.00000 -0.00001 -0.00001 2.07344 A33 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A34 2.08776 -0.00000 -0.00000 -0.00000 -0.00000 2.08776 A35 2.13257 0.00000 0.00000 0.00000 0.00000 2.13258 A36 2.07657 -0.00000 0.00000 -0.00000 -0.00000 2.07657 A37 2.06289 0.00000 -0.00000 0.00000 0.00000 2.06289 A38 2.14275 -0.00000 0.00000 -0.00000 -0.00000 2.14275 A39 2.06877 0.00000 -0.00000 0.00000 -0.00000 2.06877 A40 2.04268 0.00000 -0.00000 0.00000 -0.00000 2.04268 A41 2.08231 -0.00000 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0.00001 0.00000 0.00002 3.13771 D5 -2.91269 -0.00000 -0.00002 0.00001 -0.00001 -2.91270 D6 -0.81149 -0.00000 -0.00003 0.00001 -0.00002 -0.81151 D7 1.28523 0.00000 -0.00003 0.00002 -0.00000 1.28523 D8 0.00202 -0.00000 0.00000 -0.00002 -0.00001 0.00201 D9 3.13611 -0.00000 0.00000 -0.00001 -0.00001 3.13610 D10 -0.00399 0.00000 -0.00001 0.00004 0.00003 -0.00397 D11 3.13795 -0.00000 -0.00000 -0.00000 -0.00001 3.13794 D12 -0.00321 0.00000 -0.00001 0.00003 0.00002 -0.00319 D13 -3.12105 0.00000 -0.00001 0.00002 0.00000 -3.12105 D14 0.00072 -0.00000 0.00000 -0.00001 -0.00001 0.00072 D15 -3.13350 -0.00000 0.00000 -0.00001 -0.00001 -3.13352 D16 0.00478 -0.00000 0.00001 -0.00004 -0.00003 0.00474 D17 -3.13715 -0.00000 0.00001 -0.00001 -0.00000 -3.13715 D18 3.12006 -0.00000 0.00002 -0.00003 -0.00001 3.12005 D19 -0.02187 -0.00000 0.00001 0.00001 0.00002 -0.02185 D20 1.78801 0.00000 0.00006 0.00009 0.00016 1.78817 D21 -0.32801 0.00000 0.00007 0.00010 0.00017 -0.32785 D22 -2.40311 0.00000 0.00007 0.00010 0.00017 -2.40294 D23 -1.32462 0.00000 0.00006 0.00008 0.00013 -1.32449 D24 2.84254 0.00000 0.00006 0.00008 0.00014 2.84268 D25 0.76744 0.00000 0.00007 0.00008 0.00014 0.76759 D26 0.01033 0.00000 -0.00000 0.00001 0.00000 0.01034 D27 -3.08465 -0.00000 -0.00001 0.00000 -0.00001 -3.08466 D28 -0.00915 0.00000 0.00001 0.00000 0.00001 -0.00914 D29 3.14063 -0.00000 -0.00000 -0.00001 -0.00001 3.14062 D30 1.13058 -0.00000 0.00003 -0.00007 -0.00004 1.13054 D31 -0.98273 0.00000 0.00003 -0.00006 -0.00003 -0.98277 D32 -3.04593 -0.00000 0.00003 -0.00007 -0.00004 -3.04597 D33 -3.06036 -0.00000 0.00002 -0.00007 -0.00005 -3.06042 D34 1.10951 0.00000 0.00002 -0.00007 -0.00005 1.10946 D35 -0.95368 -0.00000 0.00002 -0.00008 -0.00006 -0.95374 D36 -0.97297 0.00000 0.00002 -0.00007 -0.00005 -0.97302 D37 -3.08628 0.00000 0.00002 -0.00006 -0.00004 -3.08633 D38 1.13371 -0.00000 0.00002 -0.00007 -0.00005 1.13366 D39 -0.03699 -0.00000 -0.00000 -0.00000 -0.00001 -0.03700 D40 -3.12830 -0.00000 0.00000 -0.00001 -0.00001 -3.12831 D41 2.00161 0.00000 -0.00000 -0.00001 -0.00001 2.00160 D42 -1.08970 0.00000 0.00000 -0.00001 -0.00001 -1.08971 D43 -2.18458 -0.00000 -0.00000 -0.00001 -0.00001 -2.18459 D44 1.00729 -0.00000 0.00000 -0.00002 -0.00001 1.00728 D45 0.12831 0.00000 0.00001 0.00002 0.00003 0.12835 D46 -3.01560 -0.00000 0.00001 0.00001 0.00002 -3.01558 D47 -1.90199 -0.00000 0.00001 0.00003 0.00004 -1.90196 D48 1.23727 -0.00000 0.00001 0.00002 0.00003 1.23730 D49 2.27562 0.00000 0.00001 0.00003 0.00004 2.27566 D50 -0.86829 0.00000 0.00001 0.00002 0.00003 -0.86826 D51 -3.11237 -0.00000 -0.00000 -0.00000 -0.00000 -3.11238 D52 -0.02165 -0.00000 0.00000 -0.00001 -0.00000 -0.02166 D53 -0.01895 -0.00000 -0.00000 -0.00000 -0.00000 -0.01895 D54 3.07177 -0.00000 0.00000 -0.00000 -0.00000 3.07177 D55 0.04719 0.00000 -0.00000 0.00000 0.00000 0.04719 D56 -3.13295 0.00000 0.00000 0.00000 0.00001 -3.13294 D57 -3.04528 -0.00000 -0.00000 0.00000 -0.00000 -3.04528 D58 0.05776 0.00000 0.00000 0.00000 0.00000 0.05777 D59 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 D60 -0.04484 0.00000 -0.00000 0.00000 0.00000 -0.04483 D61 0.04971 0.00000 -0.00001 0.00000 -0.00000 0.04971 D62 -3.13739 0.00000 -0.00000 0.00000 -0.00000 -3.13739 D63 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11535 D64 0.07232 -0.00000 0.00000 -0.00000 0.00000 0.07232 D65 0.07241 -0.00000 0.00000 -0.00001 -0.00000 0.07240 D66 -3.02311 0.00000 0.00000 -0.00000 -0.00000 -3.02311 D67 -0.03396 0.00000 -0.00000 0.00001 0.00000 -0.03395 D68 3.05934 0.00000 -0.00000 0.00000 0.00000 3.05934 D69 3.07138 -0.00000 0.00000 -0.00000 0.00000 3.07138 D70 -0.03084 -0.00000 -0.00000 -0.00000 -0.00000 -0.03084 D71 0.06427 -0.00000 0.00000 -0.00002 -0.00002 0.06425 D72 -3.13038 -0.00000 0.00001 -0.00002 -0.00000 -3.13038 D73 -3.07503 -0.00000 0.00000 -0.00001 -0.00001 -3.07503 D74 0.01351 -0.00000 0.00001 -0.00000 0.00000 0.01352 D75 0.00372 -0.00000 -0.00000 -0.00001 -0.00001 0.00371 D76 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D77 -3.13167 -0.00000 -0.00002 0.00000 -0.00002 -3.13168 D78 0.00127 -0.00000 -0.00001 0.00001 -0.00000 0.00127 D79 -3.09053 -0.00000 -0.00017 0.00003 -0.00014 -3.09067 D80 0.05112 -0.00000 -0.00016 0.00003 -0.00014 0.05099 D81 0.06020 -0.00000 -0.00018 0.00002 -0.00015 0.06005 D82 -3.08133 -0.00000 -0.00017 0.00002 -0.00015 -3.08148 D83 -3.13945 -0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D84 0.00646 -0.00000 -0.00001 0.00000 -0.00001 0.00645 D85 0.00208 -0.00000 -0.00001 -0.00000 -0.00001 0.00208 D86 -3.13519 -0.00000 -0.00002 0.00000 -0.00002 -3.13521 D87 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D88 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 D89 -0.00194 0.00000 0.00001 -0.00000 0.00000 -0.00194 D90 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D91 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D92 -3.14087 0.00000 -0.00000 0.00000 -0.00000 -3.14087 D93 3.13669 0.00000 0.00001 -0.00000 0.00001 3.13671 D94 -0.00350 0.00000 0.00001 -0.00000 0.00001 -0.00349 D95 -0.00089 -0.00000 0.00000 -0.00000 0.00000 -0.00089 D96 3.14106 0.00000 -0.00000 0.00000 0.00000 3.14107 D97 3.13931 -0.00000 0.00001 -0.00000 0.00000 3.13931 D98 -0.00192 0.00000 0.00000 -0.00000 0.00000 -0.00192 D99 0.00103 -0.00000 -0.00000 -0.00000 -0.00000 0.00103 D100 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D102 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00017 D103 0.00041 0.00000 -0.00000 0.00000 -0.00000 0.00040 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14069 0.00000 -0.00000 0.00000 -0.00000 -3.14069 D106 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000431 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-4.942264D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175551 5.334787 7.729373 2 9 0 -0.349033 7.450522 1.363876 3 9 0 2.900948 10.173045 4.809045 4 8 0 2.668081 5.922908 5.013948 5 1 0 1.719929 5.726711 4.968440 6 7 0 5.257712 6.048759 1.670452 7 7 0 4.960404 8.129366 2.529940 8 7 0 4.756087 7.179868 3.487542 9 7 0 1.851987 7.721630 8.754045 10 7 0 -0.048397 9.149865 16.000748 11 6 0 5.257208 7.398315 1.466532 12 6 0 4.935142 5.951858 2.951591 13 6 0 4.374985 7.547517 4.837259 14 6 0 2.855629 7.325741 5.113551 15 6 0 1.976346 8.111373 4.076468 16 6 0 1.168929 7.414912 3.166880 17 6 0 0.429438 8.138238 2.238471 18 6 0 0.424214 9.536259 2.216744 19 6 0 1.249373 10.226154 3.096024 20 6 0 2.009808 9.506570 3.982018 21 6 0 2.499529 7.840914 6.461473 22 6 0 2.167813 7.118412 7.591679 23 6 0 1.760593 5.493359 9.362777 24 6 0 1.629996 6.843915 9.744459 25 6 0 1.271967 7.317827 11.095126 26 6 0 1.093236 6.424466 12.165063 27 6 0 0.753788 6.890832 13.428506 28 6 0 0.587551 8.269513 13.642086 29 6 0 0.765827 9.172163 12.579029 30 6 0 1.104786 8.695636 11.320498 31 6 0 0.236758 8.755013 14.943671 32 1 0 5.487563 7.853494 0.512894 33 1 0 4.821352 5.043541 3.524112 34 1 0 1.136005 6.333407 3.131307 35 1 0 -0.263471 10.038033 1.536505 36 1 0 2.498668 8.917897 6.585457 37 1 0 1.623098 4.614745 9.977082 38 1 0 1.220817 5.357390 12.024497 39 1 0 0.618438 6.195018 14.248525 40 1 0 0.637882 10.235892 12.744642 41 1 0 1.242704 9.386363 10.497580 42 1 0 4.626993 8.595973 4.974613 43 1 0 4.938768 6.937794 5.546471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167246 0.000000 3 F 5.697654 5.462939 0.000000 4 O 2.821703 4.975903 4.261441 0.000000 5 H 2.825588 4.499446 4.603271 0.969307 0.000000 6 N 6.835203 5.787445 5.693403 4.230956 4.847304 7 N 6.526805 5.478199 3.689486 4.036520 4.713779 8 N 5.296851 5.535835 3.761252 2.875697 3.677361 9 N 2.617569 7.715736 4.761594 4.229626 4.281114 10 N 9.376375 14.738256 11.618939 11.768699 11.685751 11 C 7.278594 5.607424 4.942012 4.632986 5.250711 12 C 5.551876 5.717459 5.040486 3.064917 3.802101 13 C 4.254176 5.864311 3.011142 2.363069 3.222090 14 C 3.356923 4.934115 2.863899 1.418815 1.966664 15 C 4.592693 3.633493 2.375300 2.479263 2.558902 16 C 5.114348 2.357181 3.647451 2.808058 2.529673 17 C 6.407671 1.357898 4.105686 4.197913 3.864396 18 C 7.149030 2.382350 3.641392 5.090735 4.874768 19 C 6.800824 3.641342 2.380119 4.920273 4.896157 20 C 5.610162 4.079968 1.386468 3.786930 3.917192 21 C 2.827226 5.852539 2.886259 2.408835 2.703105 22 C 1.788949 6.725351 4.196584 2.885168 3.003133 23 C 1.692733 8.500791 6.628450 4.463224 4.400716 24 C 2.575979 8.632422 6.087425 4.929870 4.905771 25 C 4.009638 9.866229 7.093705 6.393408 6.345754 26 C 4.694054 10.945253 8.451666 7.339628 7.257477 27 C 6.076413 12.127851 9.469864 8.683673 8.594260 28 C 6.789295 12.341085 9.327264 9.180410 9.109349 29 C 6.342865 11.401168 8.119923 8.450247 8.408478 30 C 5.033688 10.138946 6.914330 7.064311 7.038575 31 C 8.216018 13.654878 10.574468 10.608089 10.529750 32 H 8.330119 5.912056 5.525198 5.651205 6.210488 33 H 4.976878 6.098611 5.625906 2.762150 3.488786 34 H 4.818725 2.564586 4.546719 2.461727 2.020917 35 H 8.149906 2.594674 4.554262 6.133584 5.856582 36 H 3.775132 6.125970 2.211983 3.386488 3.661262 37 H 2.424018 9.279993 7.696507 5.237938 5.131505 38 H 4.400013 10.976998 8.836069 7.180682 7.083322 39 H 6.757510 12.981775 10.494681 9.463219 9.356953 40 H 7.179009 11.758152 8.252219 9.082245 9.053886 41 H 4.994841 9.471307 5.977296 6.640590 6.647719 42 H 4.922764 6.253825 2.343886 3.314236 4.084572 43 H 3.869117 6.761497 3.894016 2.543540 3.487373 6 7 8 9 10 6 N 0.000000 7 N 2.270691 0.000000 8 N 2.198374 1.363925 0.000000 9 N 8.035841 6.969074 6.038490 0.000000 10 N 15.592595 14.408059 13.547852 7.626665 0.000000 11 C 1.364875 1.324147 2.093638 8.050336 15.571153 12 C 1.324673 2.218100 1.351781 6.804881 14.329808 13 C 3.613052 2.450507 1.449876 4.662300 12.114343 14 C 4.388122 3.427964 2.505379 3.797002 11.414546 15 C 4.561869 3.361052 2.990233 4.695433 12.139461 16 C 4.563312 3.910424 3.609123 5.637114 13.007695 17 C 5.291578 4.540340 4.604187 6.682058 13.807678 18 C 5.985298 4.759671 5.092409 6.933088 13.797515 19 C 5.962354 4.299852 4.661565 6.216831 13.014397 20 C 5.277184 3.565282 3.633194 5.097368 12.198907 21 C 5.811477 4.647156 3.791214 2.385252 9.960073 22 C 6.764063 5.868713 4.852513 1.347113 8.930332 23 C 8.468186 7.992183 6.807032 2.311731 7.791350 24 C 8.887192 8.049428 7.002451 1.341859 6.875723 25 C 10.311216 9.360853 8.368600 2.445432 5.400449 26 C 11.296941 10.521277 9.449152 3.727382 4.841860 27 C 12.619280 11.747694 10.720294 4.873074 3.516129 28 C 13.040788 11.942415 11.030810 5.078574 2.596678 29 C 12.203677 10.939200 10.126527 4.232528 3.517331 30 C 10.834026 9.615631 8.774095 2.844939 4.841580 31 C 14.446873 13.296804 12.415648 6.479839 1.163887 32 H 2.156349 2.102969 3.136456 9.008406 16.498517 33 H 2.153353 3.245001 2.137637 6.583425 14.008669 34 H 4.382190 4.267686 3.734755 5.835664 13.227160 35 H 6.812908 5.649672 6.096853 7.869801 14.493082 36 H 6.324677 4.809277 4.208772 2.559692 9.756488 37 H 9.179702 8.885387 7.649158 3.346782 7.723067 38 H 11.134665 10.574260 9.418024 4.084589 5.639534 39 H 13.407169 12.645933 11.571034 5.834510 3.499439 40 H 12.708761 11.289898 10.582665 4.870363 3.500379 41 H 10.255636 8.881701 8.145742 2.486458 5.657538 42 H 4.219429 2.511038 2.057522 4.769617 11.989234 43 H 3.989439 3.243419 2.081144 4.520083 11.792243 11 12 13 14 15 11 C 0.000000 12 C 2.097942 0.000000 13 C 3.487460 2.532913 0.000000 14 C 4.367332 3.299394 1.560117 0.000000 15 C 4.252560 3.831883 2.578799 1.570317 0.000000 16 C 4.427808 4.046138 3.617533 2.577292 1.401546 17 C 4.944769 5.058672 4.761301 3.848719 2.402474 18 C 5.337739 5.808305 5.141088 4.380600 2.810336 19 C 5.168623 5.645827 4.469502 3.881091 2.441733 20 C 4.617143 4.717556 3.188007 2.598422 1.398791 21 C 5.722772 4.671190 2.498297 1.486306 2.456647 22 C 6.865867 5.527148 3.555639 2.580154 3.657778 23 C 8.843408 7.168772 5.615597 4.755277 5.903018 24 C 9.054728 7.606761 5.666625 4.814525 5.818293 25 C 10.421057 9.033376 6.988732 6.187672 7.098410 26 C 11.521528 9.993581 8.107270 7.324080 8.309687 27 C 12.791682 11.319502 9.346326 8.587512 9.510257 28 C 13.069383 11.771140 9.612019 8.875291 9.667203 29 C 12.116378 10.974566 8.694855 7.969311 8.653565 30 C 10.771550 9.604090 7.351514 6.593046 7.319628 31 C 14.445720 13.181141 10.987381 10.272905 11.024362 32 H 1.081516 3.141438 4.475666 5.326504 5.009411 33 H 3.157303 1.079708 2.862428 3.405704 4.220278 34 H 4.570539 3.822476 3.856855 2.805552 2.181896 35 H 6.119715 6.762017 6.213930 5.466312 3.896179 36 H 6.010163 5.285714 2.907697 2.197473 2.686695 37 H 9.663565 7.881310 6.526241 5.702857 6.867929 38 H 11.486011 9.821773 8.148731 7.369410 8.445497 39 H 13.650841 12.096024 10.223152 9.472662 10.439688 40 H 12.513424 11.520557 9.149864 8.462916 9.024540 41 H 10.081091 9.075895 6.725456 5.986272 6.587451 42 H 3.760078 3.343488 1.087030 2.184153 2.840322 43 H 4.118177 2.775875 1.092060 2.162728 3.509151 16 17 18 19 20 16 C 0.000000 17 C 1.389960 0.000000 18 C 2.440793 1.398199 0.000000 19 C 2.813285 2.401475 1.389235 0.000000 20 C 2.397199 2.722106 2.373011 1.371513 0.000000 21 C 3.578591 4.712475 5.019845 4.310279 3.026869 22 C 4.545825 5.720037 6.146222 5.541887 4.331041 23 C 6.513953 7.715121 8.318458 7.869746 6.717183 24 C 6.618396 7.710802 8.085117 7.469010 6.359223 25 C 7.929510 8.934386 9.190526 8.511434 7.478724 26 C 9.052845 10.095289 10.445089 9.834871 8.792138 27 C 10.283383 11.264018 11.524344 10.868770 9.882095 28 C 10.526076 11.405466 11.496510 10.746436 9.842258 29 C 9.583265 10.397562 10.374305 9.553644 8.692981 30 C 8.253839 9.124144 9.167778 8.366921 7.438412 31 C 11.889391 12.721621 12.752260 11.981502 11.129528 32 H 5.087887 5.351946 5.601099 5.501303 5.182881 33 H 4.369348 5.524394 6.420946 6.308864 5.294628 34 H 1.082591 2.133966 3.406073 3.894558 3.399443 35 H 3.404505 2.140584 1.089685 2.180868 3.380945 36 H 3.964069 4.877076 4.875591 3.930448 2.713562 37 H 7.377402 8.586381 9.267226 8.886876 7.747277 38 H 9.093595 10.204200 10.690628 10.169726 9.084034 39 H 11.162171 12.167712 12.488609 11.875455 10.876740 40 H 9.998674 10.715560 10.553283 9.667981 8.899308 41 H 7.591523 8.392383 8.322537 7.449049 6.561665 42 H 4.076887 5.031448 5.114033 4.194629 2.943483 43 H 4.483501 5.719964 6.182257 5.516307 4.198206 21 22 23 24 25 21 C 0.000000 22 C 1.381814 0.000000 23 C 3.804551 2.437912 0.000000 24 C 3.539505 2.235858 1.409517 0.000000 25 C 4.821957 3.621664 2.562903 1.475492 0.000000 26 C 6.042758 4.748907 3.027397 2.514631 1.405277 27 C 7.244985 6.009976 4.415510 3.787102 2.428064 28 C 7.443155 6.358434 5.234075 4.279079 2.803772 29 C 6.496340 5.572892 4.986725 3.768596 2.428313 30 C 5.126986 4.185899 3.810161 2.487692 1.406093 31 C 8.826290 7.775553 6.641298 5.711849 4.236563 32 H 6.656883 7.853043 9.888426 10.055937 11.403588 33 H 4.673783 5.281236 6.607616 7.219336 8.665492 34 H 3.901510 4.644973 6.318782 6.651197 8.025582 35 H 6.059440 7.148459 9.273696 9.008780 10.056059 36 H 1.084096 2.088083 4.470539 3.877536 4.939851 37 H 4.851372 3.500745 1.080851 2.241285 2.946179 38 H 6.224969 4.862909 2.719301 2.752409 2.170175 39 H 8.178366 6.896871 5.066298 4.661644 3.410532 40 H 6.977096 6.213888 5.932041 4.635828 3.411462 41 H 4.500909 3.800485 4.087966 2.679781 2.153313 42 H 2.703141 3.883270 6.090850 5.899418 7.095811 43 H 2.757308 3.448723 5.172174 5.346017 6.661639 26 27 28 29 30 26 C 0.000000 27 C 1.388888 0.000000 28 C 2.416922 1.404996 0.000000 29 C 2.797927 2.434384 1.405933 0.000000 30 C 2.423145 2.797180 2.416378 1.387758 0.000000 31 C 3.726348 2.457279 1.432791 2.458752 3.726175 32 H 12.534962 13.789430 14.019945 13.024028 11.692829 33 H 9.511668 10.865292 11.432644 10.746363 9.377328 34 H 9.034315 10.319356 10.701671 9.871931 8.523141 35 H 11.307730 12.343394 12.263645 11.124142 9.969989 36 H 6.270920 7.347170 7.339535 6.244221 4.940943 37 H 2.888443 4.224759 5.278441 5.317433 4.327480 38 H 1.083830 2.130915 3.390881 3.881625 3.413643 39 H 2.149162 1.083932 2.161539 3.416479 3.881104 40 H 3.882039 3.416216 2.162079 1.084121 2.149087 41 H 3.402304 3.880340 3.400661 2.146095 1.083199 42 H 8.300931 9.453969 9.568111 8.547967 7.258522 43 H 7.671857 8.924278 9.286848 8.477188 7.150442 31 32 33 34 35 31 C 0.000000 32 H 15.382816 0.000000 33 H 12.853010 4.172182 0.000000 34 H 12.091516 5.301209 3.924262 0.000000 35 H 13.477703 6.236536 7.399389 4.269213 0.000000 36 H 8.660399 6.851457 5.456860 4.524112 5.863109 37 H 6.612924 10.723547 7.214813 7.075005 10.208553 38 H 4.586261 12.528075 9.236823 8.946990 11.580566 39 H 2.680016 14.667191 11.575985 11.130120 13.309470 40 H 2.681348 13.372019 11.378933 10.387191 11.246063 41 H 4.601984 10.957302 8.960807 7.974578 9.110110 42 H 10.894108 4.604215 3.842070 4.550163 6.149534 43 H 10.663891 5.145540 2.773430 4.545252 7.263237 36 37 38 39 40 36 H 0.000000 37 H 5.548591 0.000000 38 H 6.625199 2.214782 0.000000 39 H 8.346972 4.663886 2.451690 0.000000 40 H 6.567739 6.342502 4.965703 4.311694 0.000000 41 H 4.135409 4.814972 4.308663 4.964271 2.477257 42 H 2.688535 7.063871 8.472976 10.384534 8.886828 43 H 3.309741 6.001712 7.634505 9.743856 9.010480 41 42 43 41 H 0.000000 42 H 6.525434 0.000000 43 H 6.646041 1.781512 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100011 0.0578083 0.0546158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7478747861 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.000118 -0.000062 0.000030 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3362 228. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1964 1849. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271581 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000000660 0.000002157 -0.000001498 2 9 -0.000001862 0.000001507 -0.000000607 3 9 -0.000002344 -0.000001659 -0.000002899 4 8 -0.000001371 0.000001289 0.000001690 5 1 -0.000001379 0.000000645 -0.000000867 6 7 0.000000255 0.000000530 -0.000001592 7 7 -0.000001510 -0.000000307 0.000000593 8 7 0.000002118 -0.000000832 -0.000000993 9 7 0.000000052 0.000000988 0.000001948 10 7 0.000001866 -0.000000772 0.000000362 11 6 -0.000000504 -0.000002477 -0.000001040 12 6 -0.000004960 -0.000000299 0.000001211 13 6 0.000002168 -0.000000160 0.000000597 14 6 -0.000003449 -0.000002247 -0.000000151 15 6 -0.000001048 0.000002956 -0.000003139 16 6 0.000000112 -0.000000459 0.000001651 17 6 0.000001682 0.000004360 0.000002226 18 6 -0.000000380 0.000000935 -0.000000803 19 6 -0.000000333 0.000001990 -0.000000513 20 6 0.000006712 0.000001378 0.000006113 21 6 0.000001488 0.000000402 0.000000103 22 6 0.000000001 -0.000004133 -0.000002373 23 6 -0.000001908 -0.000001791 0.000000422 24 6 0.000000486 0.000000674 -0.000000782 25 6 0.000000322 -0.000000109 -0.000000700 26 6 -0.000000598 -0.000000672 0.000001702 27 6 0.000000464 -0.000001511 -0.000000790 28 6 0.000001133 -0.000000279 -0.000000102 29 6 0.000001464 -0.000000715 0.000000721 30 6 0.000000991 0.000000198 0.000000566 31 6 0.000001378 -0.000000398 0.000000550 32 1 -0.000000418 -0.000000454 -0.000000202 33 1 -0.000001356 -0.000000813 -0.000001598 34 1 -0.000001260 0.000001602 -0.000001226 35 1 0.000001673 0.000003231 0.000001117 36 1 0.000000520 -0.000000443 0.000000916 37 1 -0.000001402 -0.000000135 -0.000000615 38 1 -0.000000837 -0.000000378 -0.000000496 39 1 -0.000000086 -0.000000726 -0.000000154 40 1 0.000002133 -0.000000317 0.000000633 41 1 0.000001376 -0.000000285 0.000000693 42 1 -0.000000353 -0.000001224 -0.000000071 43 1 -0.000000375 -0.000001248 -0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006712 RMS 0.000001640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005188 RMS 0.000000668 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -3.43D-10 DEPred=-4.94D-10 R= 6.95D-01 Trust test= 6.95D-01 RLast= 5.07D-04 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00024 0.00286 0.00480 0.00774 0.01006 Eigenvalues --- 0.01186 0.01482 0.01499 0.01616 0.01734 Eigenvalues --- 0.01755 0.01767 0.01951 0.02016 0.02018 Eigenvalues --- 0.02073 0.02083 0.02088 0.02118 0.02127 Eigenvalues --- 0.02130 0.02156 0.02159 0.02165 0.02238 Eigenvalues --- 0.02255 0.02346 0.02358 0.02418 0.02462 Eigenvalues --- 0.02521 0.03901 0.04698 0.04791 0.05149 Eigenvalues --- 0.05479 0.06484 0.06875 0.07098 0.07487 Eigenvalues --- 0.07958 0.08275 0.09458 0.12236 0.13043 Eigenvalues --- 0.15472 0.15787 0.15949 0.15980 0.16001 Eigenvalues --- 0.16003 0.16008 0.16022 0.16047 0.16154 Eigenvalues --- 0.16442 0.17807 0.19752 0.21942 0.22091 Eigenvalues --- 0.22699 0.22962 0.23350 0.23718 0.23920 Eigenvalues --- 0.24071 0.24193 0.24274 0.24854 0.24912 Eigenvalues --- 0.25024 0.25246 0.25495 0.25781 0.26039 Eigenvalues --- 0.26671 0.28335 0.31338 0.33089 0.33734 Eigenvalues --- 0.34422 0.34776 0.35035 0.35149 0.35317 Eigenvalues --- 0.35387 0.35407 0.35501 0.35584 0.35730 Eigenvalues --- 0.35919 0.35987 0.36299 0.38049 0.38623 Eigenvalues --- 0.39089 0.39893 0.40833 0.41376 0.41945 Eigenvalues --- 0.42413 0.43157 0.44490 0.44870 0.45002 Eigenvalues --- 0.45733 0.46101 0.46147 0.46881 0.47775 Eigenvalues --- 0.48862 0.50324 0.50636 0.50698 0.51238 Eigenvalues --- 0.52822 0.53592 0.54042 0.54941 0.58450 Eigenvalues --- 0.58906 0.65642 1.25979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.96345080D-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= 2.44125948D-04 Quartic linear search produced a step of -0.06541. Iteration 1 RMS(Cart)= 0.00005557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38062 -0.00000 -0.00000 -0.00000 -0.00001 3.38062 R2 3.19880 0.00000 0.00000 0.00000 0.00000 3.19880 R3 2.56606 0.00000 0.00000 0.00000 0.00000 2.56606 R4 2.62004 -0.00001 -0.00000 -0.00001 -0.00001 2.62004 R5 1.83173 0.00000 -0.00000 0.00000 0.00000 1.83173 R6 2.68117 -0.00000 -0.00000 0.00000 0.00000 2.68117 R7 2.57924 -0.00000 0.00000 -0.00000 -0.00000 2.57924 R8 2.50327 0.00000 -0.00000 0.00000 0.00000 2.50327 R9 2.57745 -0.00000 -0.00000 -0.00000 -0.00000 2.57745 R10 2.50227 0.00000 0.00000 0.00000 0.00000 2.50228 R11 2.55450 -0.00000 -0.00000 -0.00000 -0.00000 2.55450 R12 2.73987 0.00000 -0.00000 0.00000 0.00000 2.73987 R13 2.54567 0.00000 0.00000 0.00000 0.00000 2.54568 R14 2.53575 -0.00000 0.00000 -0.00000 -0.00000 2.53574 R15 2.19943 -0.00000 0.00000 -0.00000 -0.00000 2.19943 R16 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R17 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R18 2.94819 0.00000 0.00000 0.00001 0.00001 2.94820 R19 2.05419 -0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06369 -0.00000 -0.00000 0.00000 0.00000 2.06370 R21 2.96747 0.00000 0.00000 -0.00000 -0.00000 2.96747 R22 2.80871 -0.00000 0.00000 -0.00000 -0.00000 2.80871 R23 2.64854 -0.00000 -0.00000 0.00000 0.00000 2.64854 R24 2.64333 -0.00000 -0.00000 0.00000 0.00000 2.64333 R25 2.62664 0.00000 -0.00000 0.00000 0.00000 2.62665 R26 2.04580 -0.00000 -0.00000 0.00000 0.00000 2.04580 R27 2.64221 -0.00000 0.00000 -0.00000 -0.00000 2.64221 R28 2.62527 -0.00000 -0.00000 0.00000 0.00000 2.62528 R29 2.05921 -0.00000 -0.00000 0.00000 0.00000 2.05921 R30 2.59178 0.00000 -0.00000 0.00000 0.00000 2.59179 R31 2.61125 -0.00000 0.00000 -0.00000 -0.00000 2.61125 R32 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R33 2.66360 0.00000 -0.00000 0.00000 0.00000 2.66360 R34 2.04251 -0.00000 -0.00000 0.00000 0.00000 2.04251 R35 2.78828 0.00000 0.00000 -0.00000 -0.00000 2.78827 R36 2.65559 0.00000 -0.00000 0.00000 0.00000 2.65559 R37 2.65713 0.00000 -0.00000 -0.00000 -0.00000 2.65713 R38 2.62462 -0.00000 0.00000 -0.00000 -0.00000 2.62462 R39 2.04814 -0.00000 -0.00000 0.00000 0.00000 2.04814 R40 2.65506 0.00000 0.00000 -0.00000 -0.00000 2.65506 R41 2.04833 0.00000 -0.00000 0.00000 0.00000 2.04834 R42 2.65683 -0.00000 0.00000 -0.00000 -0.00000 2.65683 R43 2.70758 -0.00000 -0.00000 0.00000 0.00000 2.70758 R44 2.62248 -0.00000 -0.00000 0.00000 0.00000 2.62248 R45 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R46 2.04695 -0.00000 -0.00000 0.00000 0.00000 2.04695 A1 1.55061 0.00000 0.00000 0.00000 0.00000 1.55061 A2 1.90999 0.00000 0.00000 -0.00000 -0.00000 1.90999 A3 1.78927 0.00000 0.00000 -0.00000 -0.00000 1.78927 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91156 0.00000 -0.00000 0.00000 0.00000 1.91156 A6 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11348 A7 2.25785 0.00000 -0.00000 0.00000 0.00000 2.25785 A8 1.96357 -0.00000 -0.00000 -0.00000 -0.00000 1.96357 A9 2.01085 -0.00000 -0.00000 0.00000 0.00000 2.01086 A10 2.15054 0.00000 0.00000 -0.00000 -0.00000 2.15054 A11 2.12177 -0.00000 -0.00000 0.00000 0.00000 2.12177 A12 1.92757 -0.00000 -0.00000 -0.00000 -0.00000 1.92757 A13 2.21434 -0.00000 -0.00000 -0.00000 -0.00000 2.21433 A14 2.14128 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.96579 -0.00000 -0.00000 -0.00000 -0.00000 1.96579 A16 1.87682 0.00000 0.00000 -0.00001 -0.00000 1.87681 A17 1.90423 0.00000 -0.00000 0.00000 0.00000 1.90423 A18 1.91825 -0.00000 0.00000 -0.00000 -0.00000 1.91825 A19 1.88430 0.00000 -0.00000 0.00001 0.00000 1.88430 A20 1.91428 0.00000 -0.00000 0.00000 0.00000 1.91428 A21 1.83056 0.00000 -0.00000 0.00000 0.00000 1.83056 A22 1.95442 -0.00000 0.00000 0.00000 0.00000 1.95443 A23 1.95487 -0.00000 0.00000 -0.00001 -0.00001 1.95487 A24 1.93610 -0.00000 0.00000 -0.00001 -0.00001 1.93609 A25 1.92268 -0.00000 0.00000 -0.00001 -0.00001 1.92266 A26 1.86646 0.00000 -0.00000 0.00002 0.00002 1.86648 A27 2.09737 -0.00000 -0.00000 -0.00000 -0.00000 2.09737 A28 2.12965 0.00000 -0.00000 -0.00000 -0.00000 2.12965 A29 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 A30 2.07303 -0.00000 -0.00000 -0.00000 -0.00000 2.07303 A31 2.13562 0.00000 -0.00000 0.00001 0.00001 2.13563 A32 2.07344 -0.00000 0.00000 -0.00001 -0.00001 2.07343 A33 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A34 2.08776 -0.00000 0.00000 -0.00000 -0.00000 2.08776 A35 2.13258 0.00000 -0.00000 0.00000 0.00000 2.13258 A36 2.07657 -0.00000 0.00000 -0.00000 -0.00000 2.07657 A37 2.06289 0.00000 -0.00000 0.00001 0.00001 2.06290 A38 2.14275 -0.00000 0.00000 -0.00000 -0.00000 2.14275 A39 2.06877 0.00000 0.00000 0.00000 0.00000 2.06877 A40 2.04268 0.00000 0.00000 0.00000 0.00000 2.04268 A41 2.08231 -0.00000 0.00000 -0.00000 -0.00000 2.08231 A42 2.15756 -0.00000 -0.00000 -0.00000 -0.00000 2.15756 A43 2.23705 -0.00000 -0.00000 -0.00000 -0.00000 2.23705 A44 2.03560 0.00000 -0.00000 0.00001 0.00001 2.03561 A45 2.01053 0.00000 0.00000 -0.00000 -0.00000 2.01053 A46 1.96173 0.00000 0.00000 0.00000 0.00000 1.96173 A47 2.19349 0.00000 0.00000 0.00000 0.00000 2.19349 A48 2.12691 -0.00000 -0.00000 -0.00000 -0.00000 2.12691 A49 1.95387 -0.00000 -0.00000 -0.00000 -0.00000 1.95387 A50 2.09840 0.00000 0.00000 0.00000 0.00000 2.09841 A51 2.23090 0.00000 -0.00000 -0.00000 -0.00000 2.23090 A52 1.99495 0.00000 0.00000 -0.00000 -0.00000 1.99495 A53 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A54 2.18722 -0.00000 -0.00000 0.00000 -0.00000 2.18721 A55 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A56 2.08323 0.00000 -0.00000 0.00000 0.00000 2.08323 A57 2.07804 -0.00000 0.00000 -0.00000 -0.00000 2.07804 A58 2.10624 0.00000 -0.00000 0.00000 0.00000 2.10624 A59 2.10851 -0.00000 -0.00000 -0.00000 -0.00000 2.10851 A60 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A61 2.09058 -0.00000 -0.00000 -0.00000 -0.00000 2.09058 A62 2.09805 0.00000 0.00000 0.00000 0.00000 2.09805 A63 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A64 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A65 2.09389 0.00000 -0.00000 0.00000 0.00000 2.09389 A66 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09483 A67 2.09004 0.00000 -0.00000 0.00000 0.00000 2.09004 A68 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A69 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A70 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A71 2.08052 0.00000 -0.00000 0.00000 0.00000 2.08052 A72 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A73 3.14204 0.00000 -0.00000 0.00000 0.00000 3.14204 A74 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00691 0.00000 0.00000 0.00000 0.00001 -0.00690 D2 3.08596 0.00000 -0.00000 0.00001 0.00001 3.08597 D3 0.00179 -0.00000 -0.00000 -0.00001 -0.00001 0.00178 D4 3.13771 -0.00000 -0.00000 -0.00001 -0.00001 3.13770 D5 -2.91270 0.00000 0.00000 0.00002 0.00002 -2.91268 D6 -0.81151 -0.00000 0.00000 0.00002 0.00002 -0.81149 D7 1.28523 0.00000 0.00000 0.00004 0.00004 1.28527 D8 0.00201 0.00000 0.00000 0.00001 0.00001 0.00201 D9 3.13610 0.00000 0.00000 0.00001 0.00001 3.13611 D10 -0.00397 -0.00000 -0.00000 -0.00002 -0.00002 -0.00398 D11 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D12 -0.00319 -0.00000 -0.00000 -0.00002 -0.00002 -0.00320 D13 -3.12105 -0.00000 -0.00000 -0.00000 -0.00000 -3.12105 D14 0.00072 0.00000 0.00000 0.00001 0.00001 0.00072 D15 -3.13352 0.00000 0.00000 0.00001 0.00001 -3.13351 D16 0.00474 0.00000 0.00000 0.00002 0.00002 0.00477 D17 -3.13715 0.00000 0.00000 0.00001 0.00001 -3.13715 D18 3.12005 0.00000 0.00000 0.00001 0.00001 3.12006 D19 -0.02185 -0.00000 -0.00000 -0.00001 -0.00001 -0.02186 D20 1.78817 -0.00000 -0.00001 0.00004 0.00003 1.78820 D21 -0.32785 0.00000 -0.00001 0.00005 0.00004 -0.32780 D22 -2.40294 -0.00000 -0.00001 0.00005 0.00004 -2.40290 D23 -1.32449 0.00000 -0.00001 0.00006 0.00005 -1.32444 D24 2.84268 0.00000 -0.00001 0.00007 0.00006 2.84274 D25 0.76759 0.00000 -0.00001 0.00007 0.00006 0.76764 D26 0.01034 -0.00000 -0.00000 -0.00000 -0.00000 0.01034 D27 -3.08466 -0.00000 0.00000 -0.00000 -0.00000 -3.08466 D28 -0.00914 -0.00000 -0.00000 -0.00000 -0.00000 -0.00915 D29 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D30 1.13054 0.00000 0.00000 0.00004 0.00004 1.13058 D31 -0.98277 0.00000 0.00000 0.00004 0.00004 -0.98273 D32 -3.04597 -0.00000 0.00000 0.00003 0.00003 -3.04594 D33 -3.06042 0.00000 0.00000 0.00003 0.00003 -3.06039 D34 1.10946 0.00000 0.00000 0.00003 0.00003 1.10949 D35 -0.95374 -0.00000 0.00000 0.00002 0.00002 -0.95372 D36 -0.97302 0.00000 0.00000 0.00003 0.00003 -0.97299 D37 -3.08633 0.00000 0.00000 0.00003 0.00003 -3.08629 D38 1.13366 -0.00000 0.00000 0.00002 0.00002 1.13368 D39 -0.03700 -0.00000 0.00000 -0.00002 -0.00002 -0.03701 D40 -3.12831 -0.00000 0.00000 -0.00002 -0.00002 -3.12833 D41 2.00160 0.00000 0.00000 -0.00001 -0.00001 2.00159 D42 -1.08971 0.00000 0.00000 -0.00002 -0.00001 -1.08973 D43 -2.18459 -0.00000 0.00000 -0.00002 -0.00002 -2.18461 D44 1.00728 -0.00000 0.00000 -0.00002 -0.00002 1.00726 D45 0.12835 -0.00000 -0.00000 0.00000 0.00000 0.12835 D46 -3.01558 -0.00000 -0.00000 -0.00000 -0.00001 -3.01558 D47 -1.90196 -0.00000 -0.00000 0.00001 0.00001 -1.90195 D48 1.23730 -0.00000 -0.00000 0.00000 0.00000 1.23730 D49 2.27566 0.00000 -0.00000 0.00002 0.00001 2.27567 D50 -0.86826 0.00000 -0.00000 0.00001 0.00001 -0.86826 D51 -3.11238 -0.00000 0.00000 -0.00000 -0.00000 -3.11238 D52 -0.02166 -0.00000 0.00000 -0.00001 -0.00001 -0.02167 D53 -0.01895 -0.00000 0.00000 -0.00000 -0.00000 -0.01895 D54 3.07177 -0.00000 0.00000 -0.00001 -0.00001 3.07176 D55 0.04719 -0.00000 -0.00000 0.00000 0.00000 0.04720 D56 -3.13294 -0.00000 -0.00000 0.00000 0.00000 -3.13294 D57 -3.04528 -0.00000 0.00000 0.00000 0.00000 -3.04528 D58 0.05777 -0.00000 -0.00000 0.00000 0.00000 0.05777 D59 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 D60 -0.04483 0.00000 -0.00000 0.00001 0.00001 -0.04483 D61 0.04971 0.00000 0.00000 0.00001 0.00001 0.04971 D62 -3.13739 0.00000 0.00000 0.00001 0.00001 -3.13738 D63 -3.11535 -0.00000 0.00000 -0.00001 -0.00001 -3.11535 D64 0.07232 -0.00000 -0.00000 -0.00000 -0.00000 0.07232 D65 0.07240 -0.00000 0.00000 -0.00001 -0.00001 0.07240 D66 -3.02311 -0.00000 0.00000 -0.00001 -0.00001 -3.02312 D67 -0.03395 0.00000 -0.00000 0.00001 0.00001 -0.03395 D68 3.05934 0.00000 -0.00000 0.00001 0.00001 3.05935 D69 3.07138 0.00000 -0.00000 -0.00000 -0.00000 3.07138 D70 -0.03084 -0.00000 0.00000 -0.00000 -0.00000 -0.03084 D71 0.06425 -0.00000 0.00000 -0.00002 -0.00002 0.06423 D72 -3.13038 -0.00000 0.00000 -0.00002 -0.00002 -3.13040 D73 -3.07503 -0.00000 0.00000 -0.00002 -0.00002 -3.07505 D74 0.01352 -0.00000 -0.00000 -0.00001 -0.00001 0.01350 D75 0.00371 0.00000 0.00000 0.00001 0.00001 0.00372 D76 3.13666 0.00000 0.00000 0.00000 0.00000 3.13667 D77 -3.13168 -0.00000 0.00000 0.00001 0.00001 -3.13167 D78 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D79 -3.09067 -0.00000 0.00001 0.00004 0.00005 -3.09062 D80 0.05099 -0.00000 0.00001 0.00004 0.00005 0.05103 D81 0.06005 0.00000 0.00001 0.00004 0.00005 0.06010 D82 -3.08148 0.00000 0.00001 0.00004 0.00005 -3.08143 D83 -3.13945 -0.00000 0.00000 -0.00000 0.00000 -3.13945 D84 0.00645 -0.00000 0.00000 0.00000 0.00000 0.00645 D85 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13521 -0.00000 0.00000 0.00000 0.00000 -3.13520 D87 3.13959 0.00000 -0.00000 0.00000 0.00000 3.13959 D88 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D89 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D90 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D91 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D92 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D93 3.13671 0.00000 -0.00000 -0.00000 -0.00000 3.13670 D94 -0.00349 0.00000 -0.00000 -0.00000 -0.00000 -0.00350 D95 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D96 3.14107 -0.00000 -0.00000 0.00000 0.00000 3.14107 D97 3.13931 -0.00000 -0.00000 -0.00000 -0.00000 3.13931 D98 -0.00192 -0.00000 -0.00000 -0.00000 -0.00000 -0.00192 D99 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D102 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D106 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.616005D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175483 5.334783 7.729372 2 9 0 -0.348963 7.450491 1.363799 3 9 0 2.900919 10.173032 4.809044 4 8 0 2.668042 5.922893 5.013969 5 1 0 1.719888 5.726706 4.968428 6 7 0 5.257685 6.048824 1.670437 7 7 0 4.960447 8.129409 2.530004 8 7 0 4.756075 7.179881 3.487564 9 7 0 1.851976 7.721630 8.754054 10 7 0 -0.048325 9.149873 16.000778 11 6 0 5.257244 7.398387 1.466573 12 6 0 4.935071 5.951885 2.951563 13 6 0 4.374963 7.547495 4.837289 14 6 0 2.855599 7.325726 5.113558 15 6 0 1.976345 8.111355 4.076450 16 6 0 1.168955 7.414889 3.166840 17 6 0 0.429485 8.138213 2.238412 18 6 0 0.424259 9.536231 2.216678 19 6 0 1.249390 10.226130 3.095980 20 6 0 2.009807 9.506552 3.981999 21 6 0 2.499499 7.840906 6.461477 22 6 0 2.167780 7.118406 7.591683 23 6 0 1.760533 5.493357 9.362779 24 6 0 1.629973 6.843916 9.744467 25 6 0 1.271965 7.317832 11.095137 26 6 0 1.093280 6.424474 12.165085 27 6 0 0.753852 6.890839 13.428532 28 6 0 0.587589 8.269517 13.642108 29 6 0 0.765819 9.172164 12.579042 30 6 0 1.104759 8.695638 11.320505 31 6 0 0.236815 8.755020 14.943698 32 1 0 5.487642 7.853595 0.512958 33 1 0 4.821227 5.043547 3.524041 34 1 0 1.136034 6.333383 3.131257 35 1 0 -0.263404 10.038006 1.536416 36 1 0 2.498646 8.917888 6.585466 37 1 0 1.623016 4.614745 9.977082 38 1 0 1.220887 5.357400 12.024522 39 1 0 0.618539 6.195027 14.248560 40 1 0 0.637853 10.235892 12.744652 41 1 0 1.242643 9.386364 10.497580 42 1 0 4.626974 8.595947 4.974668 43 1 0 4.938737 6.937752 5.546492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167257 0.000000 3 F 5.697651 5.462936 0.000000 4 O 2.821685 4.975903 4.261444 0.000000 5 H 2.825594 4.499437 4.603265 0.969308 0.000000 6 N 6.835241 5.787331 5.693354 4.230994 4.847320 7 N 6.526821 5.478211 3.689455 4.036572 4.713822 8 N 5.296865 5.535794 3.761232 2.875728 3.677378 9 N 2.617569 7.715797 4.761592 4.229616 4.281137 10 N 9.376374 14.738366 11.618942 11.768689 11.685778 11 C 7.278625 5.607391 4.941966 4.633041 5.250752 12 C 5.551901 5.717328 5.040446 3.064927 3.802085 13 C 4.254169 5.864300 3.011154 2.363076 3.222094 14 C 3.356918 4.934114 2.863902 1.418815 1.966664 15 C 4.592695 3.633493 2.375299 2.479264 2.558895 16 C 5.114356 2.357181 3.647449 2.808059 2.529666 17 C 6.407681 1.357899 4.105682 4.197915 3.864388 18 C 7.149039 2.382349 3.641390 5.090738 4.874758 19 C 6.800827 3.641340 2.380116 4.920275 4.896146 20 C 5.610161 4.079970 1.386463 3.786931 3.917184 21 C 2.827224 5.852562 2.886258 2.408830 2.703115 22 C 1.788946 6.725386 4.196584 2.885156 3.003149 23 C 1.692733 8.500825 6.628449 4.463208 4.400730 24 C 2.575980 8.632481 6.087423 4.929857 4.905792 25 C 4.009638 9.866304 7.093703 6.393395 6.345777 26 C 4.694053 10.945344 8.451662 7.339613 7.257506 27 C 6.076411 12.127951 9.469861 8.683658 8.594289 28 C 6.789294 12.341183 9.327265 9.180398 9.109375 29 C 6.342865 11.401253 8.119930 8.450239 8.408500 30 C 5.033689 10.139018 6.914334 7.064302 7.038595 31 C 8.216018 13.654984 10.574471 10.608079 10.529777 32 H 8.330153 5.912054 5.525149 5.651270 6.210543 33 H 4.976906 6.098433 5.625871 2.762126 3.488733 34 H 4.818747 2.564577 4.546723 2.461738 2.020926 35 H 8.149919 2.594677 4.554258 6.133588 5.856574 36 H 3.775129 6.126005 2.211987 3.386487 3.661273 37 H 2.424020 9.280022 7.696506 5.237922 5.131516 38 H 4.400009 10.977089 8.836060 7.180661 7.083350 39 H 6.757507 12.981885 10.494678 9.463203 9.356984 40 H 7.179011 11.758234 8.252230 9.082240 9.053906 41 H 4.994844 9.471365 5.977305 6.640586 6.647735 42 H 4.922743 6.253830 2.343905 3.314239 4.084572 43 H 3.869115 6.761479 3.894043 2.543536 3.487374 6 7 8 9 10 6 N 0.000000 7 N 2.270690 0.000000 8 N 2.198375 1.363925 0.000000 9 N 8.035842 6.969052 6.038477 0.000000 10 N 15.592592 14.408016 13.547829 7.626666 0.000000 11 C 1.364874 1.324147 2.093638 8.050324 15.571124 12 C 1.324674 2.218100 1.351781 6.804879 14.329807 13 C 3.613054 2.450506 1.449877 4.662278 12.114313 14 C 4.388118 3.427980 2.505382 3.797000 11.414545 15 C 4.561811 3.361054 2.990205 4.695459 12.139498 16 C 4.563230 3.910436 3.609088 5.637159 13.007763 17 C 5.291470 4.540344 4.604145 6.682111 13.807769 18 C 5.985181 4.759656 5.092364 6.933141 13.797610 19 C 5.962255 4.299827 4.661524 6.216867 13.014461 20 C 5.277112 3.565262 3.633160 5.097388 12.198941 21 C 5.811472 4.647148 3.791207 2.385251 9.960074 22 C 6.764072 5.868706 4.852509 1.347115 8.930334 23 C 8.468219 7.992186 6.807039 2.311732 7.791349 24 C 8.887206 8.049412 7.002444 1.341858 6.875722 25 C 10.311223 9.360826 8.368586 2.445431 5.400449 26 C 11.296947 10.521244 9.449131 3.727380 4.841860 27 C 12.619283 11.747656 10.720270 4.873073 3.516131 28 C 13.040789 11.942377 11.030791 5.078575 2.596679 29 C 12.203678 10.939169 10.126515 4.232531 3.517330 30 C 10.834031 9.615605 8.774086 2.844942 4.841579 31 C 14.446871 13.296763 12.415627 6.479841 1.163887 32 H 2.156347 2.102969 3.136457 9.008393 16.498480 33 H 2.153352 3.245001 2.137638 6.583435 14.008691 34 H 4.382119 4.267710 3.734729 5.835722 13.227241 35 H 6.812779 5.649653 6.096804 7.869862 14.493199 36 H 6.324660 4.809256 4.208759 2.559686 9.756484 37 H 9.179747 8.885397 7.649172 3.346782 7.723062 38 H 11.134670 10.574224 9.417996 4.084583 5.639536 39 H 13.407171 12.645892 11.571006 5.834508 3.499441 40 H 12.708761 11.289868 10.582657 4.870367 3.500377 41 H 10.255641 8.881682 8.145741 2.486465 5.657536 42 H 4.219428 2.511025 2.057520 4.769571 11.989177 43 H 3.989451 3.243411 2.081148 4.520068 11.792217 11 12 13 14 15 11 C 0.000000 12 C 2.097942 0.000000 13 C 3.487461 2.532914 0.000000 14 C 4.367343 3.299374 1.560120 0.000000 15 C 4.252538 3.831806 2.578794 1.570316 0.000000 16 C 4.427786 4.046030 3.617522 2.577291 1.401546 17 C 4.944728 5.058549 4.761292 3.848718 2.402474 18 C 5.337676 5.808186 5.141083 4.380601 2.810338 19 C 5.168558 5.645731 4.469502 3.881091 2.441733 20 C 4.617096 4.717481 3.188007 2.598421 1.398791 21 C 5.722766 4.671178 2.498288 1.486305 2.456662 22 C 6.865869 5.527150 3.555623 2.580151 3.657795 23 C 8.843427 7.168795 5.615584 4.755273 5.903030 24 C 9.054726 7.606769 5.666603 4.814521 5.818316 25 C 10.421046 9.033380 6.988705 6.187669 7.098437 26 C 11.521513 9.993582 8.107232 7.324073 8.309717 27 C 12.791662 11.319501 9.346288 8.587506 9.510289 28 C 13.069361 11.771141 9.611990 8.875289 9.667237 29 C 12.116359 10.974571 8.694838 7.969313 8.653598 30 C 10.771535 9.604096 7.351500 6.593048 7.319657 31 C 14.445694 13.181141 10.987352 10.272904 11.024399 32 H 1.081517 3.141438 4.475666 5.326520 5.009403 33 H 3.157302 1.079707 2.862433 3.405672 4.220183 34 H 4.570534 3.822370 3.856847 2.805560 2.181901 35 H 6.119642 6.761891 6.213924 5.466314 3.896182 36 H 6.010143 5.285697 2.907691 2.197477 2.686719 37 H 9.663594 7.881343 6.526232 5.702854 6.867939 38 H 11.485996 9.821770 8.148683 7.369397 8.445522 39 H 13.650819 12.096021 10.223107 9.472654 10.439722 40 H 12.513404 11.520563 9.149855 8.462922 9.024575 41 H 10.081079 9.075904 6.725456 5.986280 6.587479 42 H 3.760069 3.343493 1.087030 2.184152 2.840327 43 H 4.118175 2.775896 1.092061 2.162735 3.509150 16 17 18 19 20 16 C 0.000000 17 C 1.389961 0.000000 18 C 2.440794 1.398197 0.000000 19 C 2.813284 2.401472 1.389236 0.000000 20 C 2.397200 2.722107 2.373016 1.371516 0.000000 21 C 3.578613 4.712497 5.019868 4.310294 3.026877 22 C 4.545854 5.720069 6.146253 5.541907 4.331052 23 C 6.513978 7.715151 8.318487 7.869763 6.717191 24 C 6.618438 7.710852 8.085167 7.469042 6.359240 25 C 7.929560 8.934449 9.190590 8.511476 7.478746 26 C 9.052903 10.095363 10.445163 9.834919 8.792162 27 C 10.283446 11.264100 11.524427 10.868825 9.882123 28 C 10.526139 11.405547 11.496595 10.746493 9.842289 29 C 9.583322 10.397634 10.374382 9.553698 8.693012 30 C 8.253889 9.124206 9.167843 8.366966 7.438438 31 C 11.889458 12.721709 12.752352 11.981565 11.129562 32 H 5.087889 5.351930 5.601052 5.501246 5.182842 33 H 4.369204 5.524237 6.420805 6.308757 5.294546 34 H 1.082592 2.133962 3.406070 3.894557 3.399447 35 H 3.404509 2.140586 1.089685 2.180866 3.380948 36 H 3.964100 4.877110 4.875628 3.930477 2.713582 37 H 7.377423 8.586405 9.267250 8.886889 7.747283 38 H 9.093651 10.204273 10.690700 10.169769 9.084054 39 H 11.162237 12.167801 12.488699 11.875513 10.876769 40 H 9.998730 10.715631 10.553359 9.668037 8.899341 41 H 7.591567 8.392435 8.322593 7.449089 6.561690 42 H 4.076890 5.031454 5.114045 4.194643 2.943494 43 H 4.483487 5.719952 6.182255 5.516314 4.198214 21 22 23 24 25 21 C 0.000000 22 C 1.381814 0.000000 23 C 3.804551 2.437912 0.000000 24 C 3.539504 2.235858 1.409518 0.000000 25 C 4.821955 3.621664 2.562903 1.475492 0.000000 26 C 6.042754 4.748905 3.027396 2.514629 1.405278 27 C 7.244982 6.009974 4.415508 3.787100 2.428064 28 C 7.443155 6.358435 5.234073 4.279077 2.803771 29 C 6.496344 5.572895 4.986725 3.768595 2.428313 30 C 5.126989 4.185903 3.810162 2.487693 1.406093 31 C 8.826291 7.775555 6.641297 5.711848 4.236563 32 H 6.656879 7.853046 9.888447 10.055935 11.403574 33 H 4.673774 5.281243 6.607649 7.219358 8.665514 34 H 3.901541 4.645015 6.318822 6.651253 8.025647 35 H 6.059464 7.148495 9.273732 9.008839 10.056135 36 H 1.084096 2.088081 4.470535 3.877530 4.939844 37 H 4.851373 3.500745 1.080851 2.241286 2.946178 38 H 6.224960 4.862901 2.719298 2.752405 2.170175 39 H 8.178361 6.896868 5.066296 4.661643 3.410533 40 H 6.977103 6.213894 5.932041 4.635829 3.411461 41 H 4.500917 3.800493 4.087968 2.679784 2.153313 42 H 2.703116 3.883237 6.090818 5.899374 7.095760 43 H 2.757312 3.448717 5.172166 5.346001 6.661617 26 27 28 29 30 26 C 0.000000 27 C 1.388887 0.000000 28 C 2.416921 1.404996 0.000000 29 C 2.797927 2.434384 1.405933 0.000000 30 C 2.423146 2.797180 2.416378 1.387758 0.000000 31 C 3.726348 2.457280 1.432792 2.458751 3.726176 32 H 12.534946 13.789406 14.019917 13.024001 11.692808 33 H 9.511687 10.865310 11.432666 10.746387 9.377353 34 H 9.034388 10.319433 10.701747 9.871999 8.523204 35 H 11.307821 12.343496 12.263748 11.124233 9.970066 36 H 6.270910 7.347162 7.339531 6.244221 4.940942 37 H 2.888442 4.224755 5.278436 5.317429 4.327478 38 H 1.083830 2.130916 3.390882 3.881624 3.413643 39 H 2.149162 1.083932 2.161539 3.416479 3.881105 40 H 3.882038 3.416216 2.162078 1.084121 2.149088 41 H 3.402305 3.880341 3.400661 2.146095 1.083199 42 H 8.300866 9.453903 9.568056 8.547926 7.258483 43 H 7.671817 8.924238 9.286823 8.477181 7.150439 31 32 33 34 35 31 C 0.000000 32 H 15.382783 0.000000 33 H 12.853032 4.172181 0.000000 34 H 12.091596 5.301228 3.924105 0.000000 35 H 13.477815 6.236478 7.399239 4.269212 0.000000 36 H 8.660396 6.851436 5.456851 4.524150 5.863147 37 H 6.612920 10.723578 7.214857 7.075040 10.208584 38 H 4.586263 12.528060 9.236835 8.947061 11.580655 39 H 2.680017 14.667167 11.576001 11.130201 13.309580 40 H 2.681347 13.371990 11.378959 10.387257 11.246154 41 H 4.601984 10.957284 8.960835 7.974633 9.110174 42 H 10.894052 4.604204 3.842082 4.550167 6.149545 43 H 10.663866 5.145534 2.773468 4.545236 7.263233 36 37 38 39 40 36 H 0.000000 37 H 5.548588 0.000000 38 H 6.625185 2.214781 0.000000 39 H 8.346963 4.663882 2.451691 0.000000 40 H 6.567743 6.342498 4.965703 4.311694 0.000000 41 H 4.135414 4.814972 4.308663 4.964272 2.477257 42 H 2.688512 7.063843 8.472902 10.384462 8.886796 43 H 3.309751 6.001708 7.634448 9.743806 9.010485 41 42 43 41 H 0.000000 42 H 6.525413 0.000000 43 H 6.646058 1.781514 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100056 0.0578080 0.0546157 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7487431445 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= -0.000013 0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2924 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2924 230. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271581 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001117 0.000001321 -0.000000806 2 9 -0.000001497 0.000001708 -0.000000497 3 9 -0.000000843 -0.000000854 -0.000001206 4 8 -0.000002135 0.000001208 0.000000391 5 1 -0.000000377 0.000000765 -0.000000838 6 7 -0.000001879 0.000000016 -0.000000934 7 7 0.000000177 -0.000000460 0.000000756 8 7 -0.000000368 -0.000000925 -0.000000926 9 7 -0.000000079 0.000000539 0.000001392 10 7 0.000001726 -0.000000485 0.000001119 11 6 -0.000000382 -0.000001785 -0.000001227 12 6 -0.000001543 -0.000000672 0.000000681 13 6 0.000001188 -0.000000442 -0.000000552 14 6 -0.000001457 -0.000001955 0.000000488 15 6 -0.000001543 0.000002662 -0.000002658 16 6 -0.000000115 0.000000442 0.000000993 17 6 0.000001095 0.000002558 0.000001599 18 6 -0.000000034 0.000002629 0.000000225 19 6 0.000000681 0.000001396 0.000000338 20 6 0.000004072 0.000000821 0.000003135 21 6 0.000000411 0.000000620 0.000000910 22 6 0.000000195 -0.000002871 -0.000001955 23 6 -0.000001438 -0.000000769 0.000000593 24 6 0.000000419 -0.000000125 -0.000001592 25 6 0.000000125 -0.000000442 0.000000095 26 6 -0.000000398 -0.000000864 0.000000793 27 6 0.000000329 -0.000001671 -0.000000055 28 6 0.000001026 -0.000000041 0.000000595 29 6 0.000001457 -0.000000172 0.000000458 30 6 0.000001071 0.000000068 0.000000538 31 6 0.000001583 -0.000001008 -0.000000659 32 1 -0.000000533 -0.000000363 -0.000000110 33 1 -0.000001439 -0.000000661 -0.000001216 34 1 -0.000000969 0.000001700 -0.000000252 35 1 0.000001578 0.000002773 0.000000981 36 1 0.000000665 -0.000000487 0.000000396 37 1 -0.000001370 -0.000000083 -0.000000756 38 1 -0.000000880 -0.000000133 -0.000000352 39 1 -0.000000081 -0.000000562 -0.000000342 40 1 0.000002184 -0.000000535 0.000000587 41 1 0.000001375 -0.000000348 0.000000665 42 1 -0.000000025 -0.000001464 -0.000000085 43 1 -0.000000854 -0.000001045 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004072 RMS 0.000001193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002826 RMS 0.000000409 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -2.69D-10 DEPred=-2.62D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.09D-04 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00026 0.00306 0.00500 0.00718 0.00968 Eigenvalues --- 0.01188 0.01493 0.01498 0.01597 0.01734 Eigenvalues --- 0.01755 0.01766 0.01950 0.02016 0.02018 Eigenvalues --- 0.02053 0.02083 0.02087 0.02100 0.02127 Eigenvalues --- 0.02130 0.02158 0.02159 0.02166 0.02240 Eigenvalues --- 0.02268 0.02336 0.02362 0.02418 0.02456 Eigenvalues --- 0.02525 0.03858 0.04691 0.04888 0.05459 Eigenvalues --- 0.05683 0.06484 0.06894 0.07129 0.07509 Eigenvalues --- 0.07874 0.08275 0.09457 0.11976 0.12887 Eigenvalues --- 0.14692 0.15788 0.15887 0.15981 0.16001 Eigenvalues --- 0.16004 0.16008 0.16025 0.16082 0.16136 Eigenvalues --- 0.16316 0.17574 0.19600 0.21096 0.22041 Eigenvalues --- 0.22694 0.22893 0.23113 0.23724 0.23847 Eigenvalues --- 0.23929 0.24127 0.24209 0.24848 0.24986 Eigenvalues --- 0.25003 0.25186 0.25454 0.25612 0.25794 Eigenvalues --- 0.26577 0.28240 0.31336 0.33092 0.33597 Eigenvalues --- 0.34444 0.34701 0.35034 0.35167 0.35301 Eigenvalues --- 0.35385 0.35405 0.35510 0.35589 0.35760 Eigenvalues --- 0.35925 0.35985 0.36318 0.37700 0.38847 Eigenvalues --- 0.39098 0.39651 0.40903 0.41360 0.41895 Eigenvalues --- 0.42479 0.42938 0.44639 0.44863 0.45068 Eigenvalues --- 0.45909 0.46109 0.46142 0.47139 0.47683 Eigenvalues --- 0.48275 0.49447 0.50521 0.50673 0.51173 Eigenvalues --- 0.52700 0.53107 0.54113 0.54871 0.58744 Eigenvalues --- 0.59471 0.65571 1.26481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.14673115D-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= 2.59207184D-04 Quartic linear search produced a step of 0.91679. Iteration 1 RMS(Cart)= 0.00051582 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38062 -0.00000 -0.00000 0.00000 -0.00000 3.38062 R2 3.19880 0.00000 0.00000 -0.00000 -0.00000 3.19880 R3 2.56606 0.00000 0.00000 0.00000 0.00000 2.56606 R4 2.62004 -0.00000 -0.00001 0.00000 -0.00001 2.62003 R5 1.83173 -0.00000 0.00000 -0.00000 -0.00000 1.83172 R6 2.68117 -0.00000 0.00000 -0.00000 -0.00000 2.68117 R7 2.57924 -0.00000 -0.00000 0.00000 -0.00000 2.57924 R8 2.50327 0.00000 0.00000 -0.00000 0.00000 2.50327 R9 2.57745 -0.00000 -0.00000 -0.00000 -0.00000 2.57744 R10 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R11 2.55450 -0.00000 -0.00000 0.00000 -0.00000 2.55449 R12 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R13 2.54568 0.00000 0.00000 0.00001 0.00001 2.54569 R14 2.53574 -0.00000 -0.00000 -0.00000 -0.00000 2.53574 R15 2.19943 0.00000 -0.00000 0.00000 0.00000 2.19943 R16 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R17 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R18 2.94820 0.00000 0.00000 0.00000 0.00001 2.94821 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R21 2.96747 0.00000 -0.00000 0.00000 0.00000 2.96747 R22 2.80871 0.00000 -0.00000 0.00000 0.00000 2.80871 R23 2.64854 -0.00000 0.00000 -0.00001 -0.00000 2.64853 R24 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R25 2.62665 -0.00000 0.00000 -0.00000 -0.00000 2.62665 R26 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R27 2.64221 0.00000 -0.00000 0.00001 0.00000 2.64221 R28 2.62528 -0.00000 0.00000 -0.00000 0.00000 2.62528 R29 2.05921 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R30 2.59179 0.00000 0.00000 -0.00000 0.00000 2.59179 R31 2.61125 -0.00000 -0.00000 -0.00000 -0.00000 2.61125 R32 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R33 2.66360 -0.00000 0.00000 -0.00001 -0.00000 2.66360 R34 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R35 2.78827 0.00000 -0.00000 0.00000 -0.00000 2.78827 R36 2.65559 0.00000 0.00000 0.00000 0.00000 2.65559 R37 2.65713 0.00000 -0.00000 -0.00000 -0.00000 2.65713 R38 2.62462 -0.00000 -0.00000 0.00000 -0.00000 2.62462 R39 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04815 R40 2.65506 0.00000 -0.00000 0.00000 0.00000 2.65506 R41 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04833 R42 2.65683 0.00000 -0.00000 0.00000 0.00000 2.65683 R43 2.70758 -0.00000 0.00000 -0.00000 -0.00000 2.70758 R44 2.62248 -0.00000 0.00000 -0.00000 -0.00000 2.62248 R45 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R46 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 A1 1.55061 0.00000 0.00000 -0.00000 0.00000 1.55061 A2 1.90999 0.00000 -0.00000 0.00000 0.00000 1.90999 A3 1.78927 0.00000 -0.00000 0.00000 0.00000 1.78927 A4 1.78552 -0.00000 -0.00000 0.00000 -0.00000 1.78552 A5 1.91156 0.00000 0.00000 0.00000 0.00000 1.91156 A6 2.11348 -0.00000 -0.00000 0.00000 -0.00000 2.11348 A7 2.25785 -0.00000 0.00000 -0.00000 -0.00000 2.25785 A8 1.96357 -0.00000 -0.00000 -0.00001 -0.00001 1.96356 A9 2.01086 -0.00000 0.00000 -0.00000 -0.00000 2.01085 A10 2.15054 0.00000 -0.00000 0.00000 0.00000 2.15054 A11 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A12 1.92757 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A13 2.21433 -0.00000 -0.00000 0.00000 -0.00000 2.21433 A14 2.14129 0.00000 0.00000 -0.00000 0.00000 2.14129 A15 1.96579 0.00000 -0.00000 0.00000 0.00000 1.96579 A16 1.87681 0.00000 -0.00000 0.00001 0.00000 1.87681 A17 1.90423 -0.00000 0.00000 -0.00000 -0.00000 1.90423 A18 1.91825 -0.00000 -0.00000 -0.00000 -0.00000 1.91824 A19 1.88430 -0.00000 0.00000 -0.00001 -0.00000 1.88430 A20 1.91428 0.00000 0.00000 -0.00000 0.00000 1.91428 A21 1.83056 0.00000 0.00000 -0.00001 -0.00000 1.83056 A22 1.95443 -0.00000 0.00000 -0.00000 0.00000 1.95443 A23 1.95487 -0.00000 -0.00001 -0.00000 -0.00001 1.95486 A24 1.93609 -0.00000 -0.00001 -0.00000 -0.00001 1.93608 A25 1.92266 -0.00000 -0.00001 -0.00001 -0.00002 1.92265 A26 1.86648 0.00000 0.00002 0.00002 0.00003 1.86651 A27 2.09737 -0.00000 -0.00000 -0.00000 -0.00001 2.09736 A28 2.12965 0.00000 -0.00000 -0.00000 -0.00000 2.12965 A29 2.05512 0.00000 0.00000 0.00000 0.00001 2.05512 A30 2.07303 -0.00000 -0.00000 -0.00000 -0.00000 2.07303 A31 2.13563 0.00000 0.00001 -0.00001 -0.00000 2.13563 A32 2.07343 0.00000 -0.00001 0.00001 0.00000 2.07343 A33 2.06196 -0.00000 -0.00000 -0.00000 -0.00000 2.06196 A34 2.08776 0.00000 -0.00000 0.00000 0.00000 2.08776 A35 2.13258 0.00000 0.00000 -0.00000 0.00000 2.13258 A36 2.07657 -0.00000 -0.00000 0.00000 -0.00000 2.07656 A37 2.06290 0.00000 0.00001 -0.00000 0.00000 2.06290 A38 2.14275 -0.00000 -0.00000 0.00000 -0.00000 2.14274 A39 2.06877 0.00000 0.00000 0.00000 0.00000 2.06877 A40 2.04268 0.00000 0.00000 0.00000 0.00001 2.04269 A41 2.08231 -0.00000 -0.00000 0.00000 -0.00000 2.08231 A42 2.15756 -0.00000 -0.00000 -0.00000 -0.00000 2.15756 A43 2.23705 -0.00000 -0.00000 -0.00001 -0.00001 2.23704 A44 2.03561 0.00000 0.00001 -0.00000 0.00001 2.03561 A45 2.01053 0.00000 -0.00000 0.00001 0.00000 2.01053 A46 1.96173 -0.00000 0.00000 0.00000 0.00000 1.96174 A47 2.19349 0.00000 0.00000 0.00000 0.00000 2.19349 A48 2.12691 -0.00000 -0.00000 -0.00000 -0.00000 2.12691 A49 1.95387 -0.00000 -0.00000 -0.00000 -0.00000 1.95386 A50 2.09841 0.00000 0.00000 0.00002 0.00002 2.09843 A51 2.23090 0.00000 -0.00000 -0.00002 -0.00002 2.23088 A52 1.99495 0.00000 -0.00000 0.00001 0.00001 1.99495 A53 2.10099 0.00000 0.00000 0.00001 0.00001 2.10100 A54 2.18721 -0.00000 -0.00000 -0.00002 -0.00002 2.18719 A55 2.12191 0.00000 -0.00000 -0.00001 -0.00001 2.12190 A56 2.08323 -0.00000 0.00000 0.00000 0.00000 2.08324 A57 2.07804 -0.00000 -0.00000 0.00001 0.00001 2.07805 A58 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A59 2.10851 -0.00000 -0.00000 -0.00001 -0.00001 2.10850 A60 2.06842 -0.00000 0.00000 0.00001 0.00001 2.06844 A61 2.09058 -0.00000 -0.00000 -0.00000 -0.00000 2.09058 A62 2.09805 0.00000 0.00000 0.00000 0.00000 2.09805 A63 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A64 2.09446 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A66 2.09483 -0.00000 -0.00000 -0.00000 -0.00000 2.09482 A67 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A68 2.09380 0.00000 -0.00000 0.00000 0.00000 2.09380 A69 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A70 2.10699 0.00000 -0.00000 -0.00000 -0.00000 2.10699 A71 2.08052 0.00000 0.00000 -0.00000 0.00000 2.08052 A72 2.09567 -0.00000 -0.00000 0.00000 0.00000 2.09567 A73 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 A74 3.14137 0.00000 -0.00000 0.00001 0.00000 3.14138 D1 -0.00690 0.00000 0.00000 -0.00001 -0.00000 -0.00690 D2 3.08597 0.00000 0.00001 -0.00002 -0.00002 3.08595 D3 0.00178 -0.00000 -0.00001 -0.00001 -0.00002 0.00176 D4 3.13770 -0.00000 -0.00001 -0.00007 -0.00007 3.13763 D5 -2.91268 0.00000 0.00002 0.00003 0.00005 -2.91263 D6 -0.81149 0.00000 0.00002 0.00002 0.00004 -0.81145 D7 1.28527 0.00000 0.00004 0.00004 0.00007 1.28534 D8 0.00201 -0.00000 0.00001 -0.00001 -0.00000 0.00201 D9 3.13611 -0.00000 0.00001 -0.00001 -0.00000 3.13611 D10 -0.00398 0.00000 -0.00002 0.00002 0.00000 -0.00398 D11 3.13794 0.00000 0.00000 0.00001 0.00001 3.13795 D12 -0.00320 0.00000 -0.00002 0.00002 0.00000 -0.00320 D13 -3.12105 0.00000 -0.00000 0.00001 0.00001 -3.12104 D14 0.00072 -0.00000 0.00001 -0.00001 -0.00000 0.00072 D15 -3.13351 -0.00000 0.00001 -0.00001 -0.00000 -3.13351 D16 0.00477 -0.00000 0.00002 -0.00003 -0.00001 0.00476 D17 -3.13715 -0.00000 0.00000 -0.00001 -0.00001 -3.13715 D18 3.12006 -0.00000 0.00001 -0.00001 -0.00001 3.12005 D19 -0.02186 -0.00000 -0.00001 -0.00000 -0.00001 -0.02187 D20 1.78820 0.00000 0.00003 0.00002 0.00005 1.78825 D21 -0.32780 0.00000 0.00004 0.00001 0.00005 -0.32775 D22 -2.40290 -0.00000 0.00004 0.00001 0.00005 -2.40285 D23 -1.32444 0.00000 0.00005 0.00001 0.00005 -1.32439 D24 2.84274 0.00000 0.00006 0.00000 0.00006 2.84279 D25 0.76764 -0.00000 0.00005 -0.00000 0.00005 0.76770 D26 0.01034 -0.00000 -0.00000 0.00002 0.00002 0.01036 D27 -3.08466 -0.00000 -0.00000 0.00004 0.00004 -3.08462 D28 -0.00915 -0.00000 -0.00000 -0.00004 -0.00004 -0.00919 D29 3.14062 0.00000 -0.00000 -0.00001 -0.00001 3.14062 D30 1.13058 -0.00000 0.00004 -0.00002 0.00002 1.13060 D31 -0.98273 0.00000 0.00004 -0.00001 0.00003 -0.98270 D32 -3.04594 -0.00000 0.00003 -0.00002 0.00000 -3.04594 D33 -3.06039 0.00000 0.00003 -0.00001 0.00002 -3.06036 D34 1.10949 0.00000 0.00003 0.00000 0.00003 1.10952 D35 -0.95372 -0.00000 0.00002 -0.00001 0.00001 -0.95371 D36 -0.97299 -0.00000 0.00003 -0.00001 0.00002 -0.97297 D37 -3.08629 0.00000 0.00003 -0.00000 0.00003 -3.08627 D38 1.13368 -0.00000 0.00002 -0.00002 0.00000 1.13368 D39 -0.03701 0.00000 -0.00001 -0.00000 -0.00002 -0.03703 D40 -3.12833 -0.00000 -0.00002 0.00000 -0.00002 -3.12834 D41 2.00159 0.00000 -0.00001 -0.00001 -0.00003 2.00156 D42 -1.08973 0.00000 -0.00001 -0.00001 -0.00002 -1.08975 D43 -2.18461 0.00000 -0.00002 -0.00001 -0.00003 -2.18465 D44 1.00726 0.00000 -0.00002 -0.00001 -0.00003 1.00723 D45 0.12835 -0.00000 0.00000 0.00005 0.00005 0.12840 D46 -3.01558 -0.00000 -0.00001 0.00001 0.00001 -3.01558 D47 -1.90195 -0.00000 0.00001 0.00006 0.00007 -1.90188 D48 1.23730 -0.00000 0.00000 0.00002 0.00002 1.23733 D49 2.27567 -0.00000 0.00001 0.00006 0.00007 2.27574 D50 -0.86826 -0.00000 0.00000 0.00002 0.00003 -0.86823 D51 -3.11238 -0.00000 -0.00000 0.00001 0.00000 -3.11238 D52 -0.02167 -0.00000 -0.00001 0.00001 0.00000 -0.02166 D53 -0.01895 0.00000 -0.00000 0.00000 -0.00000 -0.01895 D54 3.07176 -0.00000 -0.00001 0.00001 -0.00000 3.07176 D55 0.04720 -0.00000 0.00000 -0.00002 -0.00002 0.04718 D56 -3.13294 -0.00000 0.00000 -0.00001 -0.00001 -3.13295 D57 -3.04528 -0.00000 0.00000 -0.00002 -0.00002 -3.04530 D58 0.05777 -0.00000 0.00000 -0.00001 -0.00001 0.05776 D59 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D60 -0.04483 0.00000 0.00001 0.00001 0.00001 -0.04482 D61 0.04971 0.00000 0.00001 -0.00000 0.00000 0.04972 D62 -3.13738 0.00000 0.00001 0.00000 0.00001 -3.13737 D63 -3.11535 -0.00000 -0.00000 -0.00000 -0.00001 -3.11536 D64 0.07232 -0.00000 -0.00000 -0.00002 -0.00002 0.07230 D65 0.07240 -0.00000 -0.00001 -0.00001 -0.00002 0.07238 D66 -3.02312 -0.00000 -0.00001 -0.00003 -0.00003 -3.02315 D67 -0.03395 0.00000 0.00001 0.00000 0.00001 -0.03394 D68 3.05935 0.00000 0.00001 0.00002 0.00003 3.05937 D69 3.07138 0.00000 -0.00000 0.00002 0.00001 3.07139 D70 -0.03084 -0.00000 -0.00000 0.00001 0.00000 -0.03084 D71 0.06423 -0.00000 -0.00002 -0.00006 -0.00008 0.06415 D72 -3.13040 -0.00000 -0.00002 -0.00008 -0.00010 -3.13050 D73 -3.07505 -0.00000 -0.00001 -0.00003 -0.00004 -3.07509 D74 0.01350 -0.00000 -0.00001 -0.00005 -0.00006 0.01344 D75 0.00372 0.00000 0.00001 0.00003 0.00004 0.00376 D76 3.13667 0.00000 0.00000 -0.00000 0.00000 3.13667 D77 -3.13167 -0.00000 0.00001 0.00009 0.00010 -3.13158 D78 0.00127 -0.00000 0.00000 0.00006 0.00006 0.00134 D79 -3.09062 -0.00000 0.00005 0.00079 0.00083 -3.08979 D80 0.05103 -0.00000 0.00004 0.00076 0.00081 0.05184 D81 0.06010 -0.00000 0.00005 0.00082 0.00087 0.06097 D82 -3.08143 -0.00000 0.00005 0.00080 0.00084 -3.08058 D83 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D84 0.00645 -0.00000 0.00000 0.00006 0.00006 0.00652 D85 0.00208 0.00000 0.00000 0.00003 0.00003 0.00210 D86 -3.13520 -0.00000 0.00000 0.00009 0.00009 -3.13511 D87 3.13959 0.00000 0.00000 -0.00000 0.00000 3.13959 D88 -0.00083 -0.00000 0.00000 0.00001 0.00001 -0.00082 D89 -0.00194 -0.00000 -0.00000 -0.00002 -0.00003 -0.00197 D90 3.14082 -0.00000 -0.00000 -0.00002 -0.00002 3.14080 D91 -0.00067 -0.00000 -0.00000 -0.00001 -0.00001 -0.00069 D92 -3.14087 -0.00000 0.00000 0.00001 0.00001 -3.14086 D93 3.13670 0.00000 -0.00000 -0.00007 -0.00007 3.13663 D94 -0.00350 0.00000 -0.00000 -0.00005 -0.00005 -0.00355 D95 -0.00089 -0.00000 -0.00000 -0.00001 -0.00001 -0.00090 D96 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D97 3.13931 0.00000 -0.00000 -0.00002 -0.00003 3.13928 D98 -0.00192 -0.00000 -0.00000 -0.00002 -0.00002 -0.00194 D99 0.00103 0.00000 0.00000 0.00001 0.00001 0.00103 D100 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D101 -3.14093 0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D102 0.00016 0.00000 -0.00000 -0.00001 -0.00001 0.00016 D103 0.00040 -0.00000 0.00000 0.00001 0.00001 0.00041 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14069 -0.00000 0.00000 0.00001 0.00002 -3.14067 D106 -0.00028 0.00000 0.00000 0.00001 0.00001 -0.00027 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.003238 0.000006 NO RMS Displacement 0.000516 0.000004 NO Predicted change in Energy=-7.428716D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175068 5.334809 7.729294 2 9 0 -0.348758 7.450778 1.363514 3 9 0 2.901032 10.173035 4.809073 4 8 0 2.667775 5.922913 5.013949 5 1 0 1.719609 5.726818 4.968299 6 7 0 5.257613 6.048658 1.670550 7 7 0 4.960623 8.129256 2.530167 8 7 0 4.756035 7.179726 3.487677 9 7 0 1.851868 7.721669 8.754051 10 7 0 -0.048024 9.149765 16.000926 11 6 0 5.257390 7.398228 1.466732 12 6 0 4.934891 5.951721 2.951649 13 6 0 4.374868 7.547349 4.837383 14 6 0 2.855460 7.325727 5.113551 15 6 0 1.976364 8.111439 4.076371 16 6 0 1.168999 7.415045 3.166689 17 6 0 0.429673 8.138435 2.238197 18 6 0 0.424576 9.536454 2.216459 19 6 0 1.249684 10.226278 3.095844 20 6 0 2.009955 9.506632 3.981934 21 6 0 2.499347 7.840927 6.461461 22 6 0 2.167566 7.118435 7.591651 23 6 0 1.760191 5.493388 9.362718 24 6 0 1.629825 6.843952 9.744449 25 6 0 1.271926 7.317847 11.095155 26 6 0 1.094177 6.424530 12.165295 27 6 0 0.754835 6.890862 13.428777 28 6 0 0.587729 8.269465 13.642192 29 6 0 0.765042 9.172071 12.578937 30 6 0 1.103902 8.695578 11.320366 31 6 0 0.237042 8.754935 14.943817 32 1 0 5.487927 7.853436 0.513151 33 1 0 4.820875 5.043381 3.524086 34 1 0 1.135993 6.333543 3.131099 35 1 0 -0.262960 10.038294 1.536120 36 1 0 2.498579 8.917906 6.585464 37 1 0 1.622522 4.614787 9.977002 38 1 0 1.222514 5.357526 12.024857 39 1 0 0.620252 6.195089 14.248957 40 1 0 0.636427 10.235739 12.744426 41 1 0 1.241082 9.386268 10.497294 42 1 0 4.626972 8.595773 4.974803 43 1 0 4.938533 6.937535 5.546610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167299 0.000000 3 F 5.697644 5.462938 0.000000 4 O 2.821653 4.975894 4.261446 0.000000 5 H 2.825634 4.499406 4.603255 0.969307 0.000000 6 N 6.835207 5.787193 5.693354 4.231004 4.847288 7 N 6.526805 5.478223 3.689492 4.036617 4.713848 8 N 5.296831 5.535742 3.761252 2.875746 3.677372 9 N 2.617573 7.715969 4.761595 4.229609 4.281220 10 N 9.376349 14.738753 11.619019 11.768679 11.685888 11 C 7.278605 5.607344 4.941985 4.633078 5.250760 12 C 5.551855 5.717192 5.040445 3.064919 3.802039 13 C 4.254128 5.864277 3.011182 2.363078 3.222092 14 C 3.356903 4.934108 2.863904 1.418814 1.966664 15 C 4.592712 3.633491 2.375297 2.479264 2.558882 16 C 5.114384 2.357181 3.647447 2.808053 2.529641 17 C 6.407719 1.357902 4.105681 4.197908 3.864361 18 C 7.149083 2.382353 3.641389 5.090734 4.874737 19 C 6.800858 3.641344 2.380113 4.920270 4.896127 20 C 5.610176 4.079974 1.386459 3.786929 3.917169 21 C 2.827222 5.852604 2.886254 2.408824 2.703143 22 C 1.788945 6.725476 4.196581 2.885139 3.003205 23 C 1.692733 8.500959 6.628446 4.463182 4.400802 24 C 2.575976 8.632677 6.087421 4.929836 4.905881 25 C 4.009629 9.866566 7.093724 6.393379 6.345877 26 C 4.694030 10.945945 8.451628 7.339589 7.257735 27 C 6.076386 12.128561 9.469853 8.683639 8.594503 28 C 6.789272 12.341523 9.327322 9.180385 9.109480 29 C 6.342854 11.401277 8.120048 8.450235 8.408495 30 C 5.033683 10.138967 6.914441 7.064295 7.038565 31 C 8.215994 13.655351 10.574540 10.608067 10.529885 32 H 8.330140 5.912033 5.525170 5.651315 6.210561 33 H 4.976846 6.098257 5.625863 2.762084 3.488651 34 H 4.818770 2.564577 4.546719 2.461726 2.020897 35 H 8.149979 2.594686 4.554254 6.133585 5.856557 36 H 3.775129 6.126055 2.211986 3.386484 3.661293 37 H 2.424031 9.280138 7.696505 5.237904 5.131583 38 H 4.399970 10.977925 8.835955 7.180618 7.083678 39 H 6.757480 12.982696 10.494638 9.463181 9.357269 40 H 7.179003 11.758051 8.252406 9.082242 9.053829 41 H 4.994845 9.470990 5.977482 6.640584 6.647583 42 H 4.922697 6.253823 2.343947 3.314237 4.084569 43 H 3.869054 6.761446 3.894076 2.543527 3.487371 6 7 8 9 10 6 N 0.000000 7 N 2.270690 0.000000 8 N 2.198374 1.363925 0.000000 9 N 8.035798 6.969018 6.038425 0.000000 10 N 15.592509 14.407961 13.547747 7.626680 0.000000 11 C 1.364873 1.324148 2.093638 8.050293 15.571067 12 C 1.324674 2.218100 1.351780 6.804823 14.329709 13 C 3.613052 2.450505 1.449876 4.662210 12.114223 14 C 4.388110 3.428009 2.505388 3.796999 11.414564 15 C 4.561758 3.361081 2.990187 4.695541 12.139657 16 C 4.563136 3.910457 3.609049 5.637282 13.007999 17 C 5.291351 4.540357 4.604099 6.682266 13.808102 18 C 5.985063 4.759657 5.092318 6.933305 13.797986 19 C 5.962169 4.299832 4.661492 6.216993 13.014764 20 C 5.277060 3.565282 3.633144 5.097468 12.199131 21 C 5.811462 4.647159 3.791202 2.385251 9.960098 22 C 6.764041 5.868692 4.852477 1.347119 8.930344 23 C 8.468160 7.992141 6.806976 2.311734 7.791312 24 C 8.887136 8.049353 7.002366 1.341856 6.875715 25 C 10.311146 9.360763 8.368501 2.445439 5.400443 26 C 11.296688 10.520988 9.448839 3.727365 4.841859 27 C 12.619042 11.747424 10.720005 4.873067 3.516131 28 C 13.040706 11.942318 11.030706 5.078588 2.596678 29 C 12.203762 10.939294 10.126622 4.232566 3.517326 30 C 10.834134 9.615749 8.774218 2.844983 4.841576 31 C 14.446788 13.296706 12.415544 6.479854 1.163887 32 H 2.156348 2.102969 3.136456 9.008369 16.498436 33 H 2.153351 3.245001 2.137639 6.583370 14.008573 34 H 4.382021 4.267727 3.734685 5.835834 13.227451 35 H 6.812635 5.649635 6.096745 7.870056 14.493665 36 H 6.324653 4.809269 4.208760 2.559685 9.756530 37 H 9.179707 8.885368 7.649127 3.346778 7.722979 38 H 11.134243 10.573793 9.417517 4.084536 5.639545 39 H 13.406823 12.645547 11.570625 5.834494 3.499442 40 H 12.708963 11.290130 10.582901 4.870415 3.500372 41 H 10.255905 8.882014 8.146070 2.486533 5.657535 42 H 4.219430 2.511017 2.057520 4.769484 11.989074 43 H 3.989456 3.243396 2.081146 4.519960 11.792050 11 12 13 14 15 11 C 0.000000 12 C 2.097943 0.000000 13 C 3.487460 2.532913 0.000000 14 C 4.367358 3.299356 1.560124 0.000000 15 C 4.252531 3.831744 2.578791 1.570317 0.000000 16 C 4.427763 4.045924 3.617503 2.577286 1.401544 17 C 4.944686 5.058431 4.761273 3.848713 2.402471 18 C 5.337621 5.808077 5.141069 4.380599 2.810335 19 C 5.168518 5.645651 4.469496 3.881089 2.441728 20 C 4.617082 4.717428 3.188009 2.598419 1.398789 21 C 5.722770 4.671162 2.498279 1.486307 2.456693 22 C 6.865853 5.527108 3.555579 2.580145 3.657842 23 C 8.843382 7.168723 5.615509 4.755260 5.903083 24 C 9.054670 7.606686 5.666509 4.814510 5.818395 25 C 10.420984 9.033288 6.988607 6.187667 7.098546 26 C 11.521271 9.993293 8.106907 7.324026 8.309910 27 C 12.791440 11.319234 9.345997 8.587474 9.510491 28 C 13.069301 11.771043 9.611895 8.875300 9.667378 29 C 12.116469 10.974651 8.694954 7.969368 8.653662 30 C 10.771662 9.604200 7.351647 6.593102 7.319691 31 C 14.445635 13.181043 10.987260 10.272920 11.024550 32 H 1.081516 3.141439 4.475664 5.326541 5.009409 33 H 3.157302 1.079707 2.862434 3.405637 4.220100 34 H 4.570512 3.822253 3.856818 2.805550 2.181898 35 H 6.119562 6.761764 6.213904 5.466313 3.896180 36 H 6.010148 5.285687 2.907693 2.197482 2.686753 37 H 9.663566 7.881292 6.526179 5.702849 6.867985 38 H 11.485587 9.821299 8.148156 7.369293 8.445754 39 H 13.650490 12.095640 10.222694 9.472599 10.439969 40 H 12.513639 11.520767 9.150121 8.463009 9.024592 41 H 10.081373 9.076183 6.725833 5.986379 6.587418 42 H 3.760067 3.343497 1.087029 2.184153 2.840331 43 H 4.118169 2.775908 1.092059 2.162736 3.509145 16 17 18 19 20 16 C 0.000000 17 C 1.389961 0.000000 18 C 2.440795 1.398198 0.000000 19 C 2.813283 2.401471 1.389236 0.000000 20 C 2.397201 2.722109 2.373019 1.371516 0.000000 21 C 3.578648 4.712538 5.019913 4.310329 3.026901 22 C 4.545922 5.720152 6.146342 5.541974 4.331095 23 C 6.514066 7.715267 8.318610 7.869852 6.717242 24 C 6.618568 7.711022 8.085346 7.469176 6.359319 25 C 7.929730 8.934677 9.190836 8.511665 7.478862 26 C 9.053266 10.095855 10.445658 9.835263 8.792348 27 C 10.283810 11.264601 11.524942 10.869194 9.882328 28 C 10.526351 11.405842 11.496923 10.746756 9.842453 29 C 9.583357 10.397681 10.374470 9.553810 8.693112 30 C 8.253876 9.124187 9.167861 8.367023 7.438503 31 C 11.889685 12.722026 12.752708 11.981851 11.129741 32 H 5.087887 5.351910 5.601012 5.501216 5.182837 33 H 4.369064 5.524086 6.420673 6.308662 5.294479 34 H 1.082591 2.133963 3.406071 3.894554 3.399445 35 H 3.404511 2.140589 1.089684 2.180865 3.380949 36 H 3.964139 4.877158 4.875683 3.930524 2.713617 37 H 7.377499 8.586505 9.267357 8.886966 7.747328 38 H 9.094141 10.204938 10.691343 10.170190 9.084259 39 H 11.162710 12.168454 12.489356 11.875967 10.877010 40 H 9.998650 10.715515 10.553291 9.668056 8.899407 41 H 7.591356 8.392148 8.322347 7.448970 6.561674 42 H 4.076883 5.031450 5.114047 4.194652 2.943507 43 H 4.483462 5.719928 6.182240 5.516311 4.198219 21 22 23 24 25 21 C 0.000000 22 C 1.381812 0.000000 23 C 3.804548 2.437911 0.000000 24 C 3.539497 2.235855 1.409516 0.000000 25 C 4.821960 3.621667 2.562887 1.475491 0.000000 26 C 6.042715 4.748882 3.027381 2.514623 1.405279 27 C 7.244960 6.009961 4.415485 3.787094 2.428063 28 C 7.443173 6.358443 5.234039 4.279071 2.803765 29 C 6.496405 5.572927 4.986691 3.768595 2.428310 30 C 5.127052 4.185938 3.810134 2.487695 1.406092 31 C 8.826313 7.775564 6.641260 5.711841 4.236556 32 H 6.656888 7.853037 9.888411 10.055887 11.403522 33 H 4.673748 5.281191 6.607565 7.219264 8.665409 34 H 3.901570 4.645075 6.318905 6.651375 8.025804 35 H 6.059517 7.148601 9.273886 9.009058 10.056434 36 H 1.084095 2.088080 4.470535 3.877526 4.939856 37 H 4.851374 3.500746 1.080850 2.241274 2.946135 38 H 6.224866 4.862843 2.719290 2.752385 2.170172 39 H 8.178318 6.896845 5.066278 4.661636 3.410533 40 H 6.977195 6.213941 5.932005 4.635830 3.411459 41 H 4.501029 3.800553 4.087940 2.679789 2.153313 42 H 2.703097 3.883182 6.090732 5.899262 7.095642 43 H 2.757299 3.448648 5.172050 5.345854 6.661456 26 27 28 29 30 26 C 0.000000 27 C 1.388887 0.000000 28 C 2.416920 1.404997 0.000000 29 C 2.797930 2.434388 1.405933 0.000000 30 C 2.423150 2.797185 2.416378 1.387758 0.000000 31 C 3.726346 2.457280 1.432791 2.458748 3.726173 32 H 12.534722 13.789202 14.019869 13.024117 11.692937 33 H 9.511379 10.865025 11.432550 10.746450 9.377442 34 H 9.034751 10.319790 10.701937 9.872006 8.523165 35 H 11.308425 12.344129 12.264151 11.124340 9.970090 36 H 6.270868 7.347141 7.339566 6.244315 4.941038 37 H 2.888415 4.224707 5.278360 5.317346 4.327406 38 H 1.083832 2.130923 3.390887 3.881629 3.413644 39 H 2.149162 1.083932 2.161540 3.416482 3.881109 40 H 3.882041 3.416220 2.162080 1.084121 2.149087 41 H 3.402309 3.880346 3.400662 2.146097 1.083199 42 H 8.300488 9.453562 9.567946 8.548069 7.258661 43 H 7.671325 8.923792 9.286656 8.477311 7.150620 31 32 33 34 35 31 C 0.000000 32 H 15.382737 0.000000 33 H 12.852915 4.172181 0.000000 34 H 12.091798 5.301231 3.923940 0.000000 35 H 13.478255 6.236407 7.399091 4.269217 0.000000 36 H 8.660437 6.851444 5.456834 4.524181 5.863211 37 H 6.612839 10.723557 7.214796 7.075113 10.208720 38 H 4.586270 12.527677 9.236341 8.947571 11.581444 39 H 2.680017 14.666858 11.575600 11.130675 13.310392 40 H 2.681345 13.372229 11.379141 10.387144 11.246066 41 H 4.601983 10.957571 8.961095 7.974397 9.109880 42 H 10.893946 4.604198 3.842091 4.550150 6.149540 43 H 10.663698 5.145524 2.773494 4.545196 7.263214 36 37 38 39 40 36 H 0.000000 37 H 5.548589 0.000000 38 H 6.625077 2.214809 0.000000 39 H 8.346914 4.663850 2.451704 0.000000 40 H 6.567884 6.342406 4.965707 4.311696 0.000000 41 H 4.135586 4.814897 4.308661 4.964276 2.477259 42 H 2.688505 7.063778 8.472299 10.383979 8.887125 43 H 3.309753 6.001621 7.633670 9.743183 9.010817 41 42 43 41 H 0.000000 42 H 6.525875 0.000000 43 H 6.646556 1.781512 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100140 0.0578074 0.0546148 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7477760001 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= -0.000721 0.000391 -0.000213 Rot= 1.000000 -0.000007 0.000002 0.000026 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2546. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2901 2753. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2844 1249. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271581 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001307 0.000000212 -0.000000722 2 9 -0.000000747 0.000002752 0.000000073 3 9 0.000000859 -0.000000452 -0.000000045 4 8 -0.000000696 0.000000424 -0.000000379 5 1 -0.000001811 0.000000557 -0.000000342 6 7 -0.000001259 -0.000000325 -0.000001316 7 7 -0.000000392 -0.000000637 -0.000000005 8 7 -0.000000480 -0.000000466 -0.000000376 9 7 -0.000000154 0.000000126 0.000000576 10 7 0.000001844 -0.000000881 0.000000148 11 6 -0.000000659 -0.000001208 -0.000000266 12 6 -0.000001398 -0.000000742 -0.000000278 13 6 -0.000000303 -0.000000508 -0.000000129 14 6 -0.000000681 -0.000000644 0.000000106 15 6 0.000000047 0.000001631 0.000000161 16 6 -0.000000566 0.000001084 0.000000235 17 6 -0.000000019 0.000003013 0.000000410 18 6 0.000000694 0.000001077 0.000000288 19 6 0.000000653 0.000001793 0.000000007 20 6 0.000002084 0.000000553 0.000001970 21 6 0.000000585 -0.000000252 -0.000000356 22 6 -0.000000235 -0.000001198 -0.000000432 23 6 -0.000000525 -0.000000622 -0.000000291 24 6 -0.000000473 0.000000163 -0.000000018 25 6 0.000000421 -0.000000314 -0.000000149 26 6 -0.000000457 -0.000000319 -0.000000168 27 6 0.000000314 -0.000000381 -0.000000315 28 6 0.000001047 -0.000000675 0.000000049 29 6 0.000001429 -0.000000723 0.000000638 30 6 0.000001418 -0.000000494 0.000000310 31 6 0.000001483 -0.000000354 0.000001214 32 1 -0.000000447 -0.000000548 -0.000000283 33 1 -0.000001827 -0.000000929 -0.000000852 34 1 -0.000001330 0.000001383 -0.000000549 35 1 0.000000791 0.000002740 0.000000832 36 1 0.000000869 -0.000000024 0.000000415 37 1 -0.000001398 -0.000000507 -0.000000586 38 1 -0.000000853 -0.000000810 -0.000000451 39 1 -0.000000103 -0.000000790 -0.000000032 40 1 0.000002132 -0.000000290 0.000000814 41 1 0.000001408 -0.000000217 0.000000421 42 1 0.000000523 -0.000000857 -0.000000421 43 1 -0.000000480 -0.000001337 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003013 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000973 RMS 0.000000202 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= 4.47D-10 DEPred=-7.43D-10 R=-6.02D-01 Trust test=-6.02D-01 RLast= 1.71D-03 DXMaxT set to 6.92D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00029 0.00236 0.00502 0.00701 0.00950 Eigenvalues --- 0.01194 0.01494 0.01499 0.01595 0.01734 Eigenvalues --- 0.01756 0.01770 0.01950 0.02016 0.02018 Eigenvalues --- 0.02040 0.02083 0.02087 0.02114 0.02127 Eigenvalues --- 0.02130 0.02159 0.02163 0.02166 0.02241 Eigenvalues --- 0.02275 0.02350 0.02365 0.02418 0.02445 Eigenvalues --- 0.02527 0.03896 0.04704 0.04897 0.05466 Eigenvalues --- 0.05700 0.06498 0.06897 0.07141 0.07592 Eigenvalues --- 0.07855 0.08275 0.09442 0.11676 0.12927 Eigenvalues --- 0.15027 0.15795 0.15872 0.15981 0.16001 Eigenvalues --- 0.16004 0.16008 0.16038 0.16117 0.16131 Eigenvalues --- 0.16277 0.17638 0.19496 0.20484 0.22049 Eigenvalues --- 0.22687 0.22946 0.23110 0.23690 0.23786 Eigenvalues --- 0.23950 0.24146 0.24241 0.24880 0.24970 Eigenvalues --- 0.25058 0.25151 0.25410 0.25694 0.25794 Eigenvalues --- 0.26576 0.28218 0.31340 0.33121 0.33803 Eigenvalues --- 0.34442 0.34685 0.35035 0.35159 0.35289 Eigenvalues --- 0.35386 0.35407 0.35516 0.35585 0.35766 Eigenvalues --- 0.35929 0.35999 0.36292 0.37240 0.38853 Eigenvalues --- 0.39095 0.39755 0.40845 0.41421 0.41894 Eigenvalues --- 0.42478 0.43113 0.44738 0.44826 0.45260 Eigenvalues --- 0.45933 0.46075 0.46138 0.46513 0.47753 Eigenvalues --- 0.48188 0.49616 0.50545 0.50745 0.51356 Eigenvalues --- 0.52623 0.53073 0.54138 0.54853 0.57823 Eigenvalues --- 0.59025 0.65423 1.26482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.05759875D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.28314 1.28314 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00067488 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38062 -0.00000 0.00000 -0.00001 -0.00001 3.38061 R2 3.19880 0.00000 0.00000 0.00000 0.00000 3.19880 R3 2.56606 0.00000 -0.00001 0.00000 -0.00000 2.56606 R4 2.62003 -0.00000 0.00001 -0.00001 -0.00000 2.62002 R5 1.83172 0.00000 0.00000 -0.00000 0.00000 1.83173 R6 2.68117 -0.00000 0.00000 -0.00000 -0.00000 2.68117 R7 2.57924 -0.00000 0.00000 -0.00000 -0.00000 2.57924 R8 2.50327 0.00000 -0.00000 0.00000 0.00000 2.50327 R9 2.57744 -0.00000 0.00000 -0.00000 0.00000 2.57744 R10 2.50228 0.00000 -0.00000 0.00000 -0.00000 2.50228 R11 2.55449 0.00000 0.00000 -0.00000 -0.00000 2.55449 R12 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R13 2.54569 0.00000 -0.00001 0.00000 -0.00001 2.54568 R14 2.53574 -0.00000 0.00000 -0.00000 0.00000 2.53575 R15 2.19943 -0.00000 -0.00000 0.00000 -0.00000 2.19943 R16 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R17 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 R18 2.94821 0.00000 -0.00001 0.00001 -0.00000 2.94820 R19 2.05419 0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06369 0.00000 0.00000 -0.00000 0.00000 2.06369 R21 2.96747 0.00000 -0.00000 0.00001 0.00000 2.96747 R22 2.80871 -0.00000 -0.00000 -0.00000 -0.00001 2.80871 R23 2.64853 0.00000 0.00001 -0.00000 0.00000 2.64854 R24 2.64333 -0.00000 0.00000 -0.00000 0.00000 2.64333 R25 2.62665 0.00000 0.00000 -0.00000 -0.00000 2.62665 R26 2.04580 0.00000 0.00000 -0.00000 0.00000 2.04580 R27 2.64221 -0.00000 -0.00000 0.00000 -0.00000 2.64221 R28 2.62528 0.00000 -0.00000 -0.00000 -0.00000 2.62527 R29 2.05920 0.00000 0.00000 -0.00000 0.00000 2.05921 R30 2.59179 0.00000 -0.00000 0.00000 0.00000 2.59179 R31 2.61125 0.00000 0.00001 -0.00000 0.00000 2.61125 R32 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R33 2.66360 0.00000 0.00000 0.00000 0.00001 2.66361 R34 2.04251 0.00000 0.00000 -0.00000 0.00000 2.04251 R35 2.78827 -0.00000 0.00000 0.00000 0.00000 2.78828 R36 2.65559 -0.00000 -0.00000 0.00000 -0.00000 2.65559 R37 2.65713 -0.00000 0.00000 0.00000 0.00000 2.65713 R38 2.62462 -0.00000 0.00000 -0.00000 -0.00000 2.62461 R39 2.04815 0.00000 -0.00000 -0.00000 -0.00000 2.04814 R40 2.65506 -0.00000 -0.00000 0.00000 -0.00000 2.65506 R41 2.04833 0.00000 0.00000 -0.00000 0.00000 2.04834 R42 2.65683 -0.00000 -0.00000 -0.00000 -0.00000 2.65683 R43 2.70758 0.00000 0.00000 -0.00000 0.00000 2.70758 R44 2.62248 0.00000 0.00000 -0.00000 -0.00000 2.62248 R45 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R46 2.04695 0.00000 -0.00000 -0.00000 -0.00000 2.04695 A1 1.55061 0.00000 -0.00000 0.00000 0.00000 1.55061 A2 1.90999 0.00000 -0.00000 0.00000 -0.00000 1.90999 A3 1.78927 -0.00000 -0.00000 0.00000 -0.00000 1.78927 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91156 -0.00000 -0.00000 0.00000 0.00000 1.91156 A6 2.11348 0.00000 0.00000 -0.00000 -0.00000 2.11348 A7 2.25785 0.00000 0.00000 -0.00000 -0.00000 2.25785 A8 1.96356 -0.00000 0.00001 -0.00000 0.00001 1.96357 A9 2.01085 0.00000 0.00000 0.00000 0.00000 2.01086 A10 2.15054 -0.00000 -0.00000 0.00000 -0.00000 2.15054 A11 2.12177 -0.00000 0.00000 -0.00000 0.00000 2.12177 A12 1.92756 0.00000 0.00000 -0.00000 0.00000 1.92756 A13 2.21433 -0.00000 0.00000 -0.00000 -0.00000 2.21433 A14 2.14129 0.00000 -0.00000 0.00001 0.00000 2.14129 A15 1.96579 -0.00000 -0.00000 0.00000 -0.00000 1.96579 A16 1.87681 -0.00000 -0.00000 0.00000 -0.00000 1.87681 A17 1.90423 0.00000 0.00000 0.00000 0.00000 1.90423 A18 1.91824 0.00000 0.00001 -0.00000 0.00000 1.91824 A19 1.88430 -0.00000 0.00000 -0.00000 0.00000 1.88430 A20 1.91428 0.00000 -0.00000 0.00000 0.00000 1.91428 A21 1.83056 0.00000 0.00000 0.00000 0.00000 1.83057 A22 1.95443 0.00000 -0.00000 0.00000 0.00000 1.95443 A23 1.95486 -0.00000 0.00001 -0.00000 0.00000 1.95487 A24 1.93608 -0.00000 0.00001 -0.00001 0.00001 1.93609 A25 1.92265 -0.00000 0.00002 -0.00001 0.00002 1.92266 A26 1.86651 0.00000 -0.00004 0.00001 -0.00003 1.86648 A27 2.09736 0.00000 0.00001 -0.00001 0.00000 2.09737 A28 2.12965 -0.00000 0.00000 -0.00000 0.00000 2.12965 A29 2.05512 -0.00000 -0.00001 0.00001 -0.00000 2.05512 A30 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07302 A31 2.13563 0.00000 0.00000 0.00001 0.00001 2.13564 A32 2.07343 -0.00000 -0.00000 -0.00000 -0.00001 2.07343 A33 2.06196 0.00000 0.00000 -0.00000 0.00000 2.06196 A34 2.08776 -0.00000 -0.00000 0.00000 -0.00000 2.08776 A35 2.13258 0.00000 -0.00000 0.00000 0.00000 2.13258 A36 2.07656 0.00000 0.00000 -0.00000 -0.00000 2.07656 A37 2.06290 0.00000 -0.00001 0.00001 0.00000 2.06291 A38 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A39 2.06877 0.00000 -0.00000 0.00000 0.00000 2.06877 A40 2.04269 0.00000 -0.00001 0.00001 0.00000 2.04269 A41 2.08231 0.00000 0.00000 0.00000 0.00000 2.08231 A42 2.15756 -0.00000 0.00001 -0.00001 -0.00000 2.15755 A43 2.23704 -0.00000 0.00001 -0.00000 0.00001 2.23704 A44 2.03561 0.00000 -0.00001 0.00001 -0.00000 2.03561 A45 2.01053 -0.00000 -0.00000 -0.00000 -0.00001 2.01053 A46 1.96174 0.00000 -0.00000 0.00000 -0.00000 1.96173 A47 2.19349 0.00000 -0.00000 0.00000 0.00000 2.19350 A48 2.12691 -0.00000 0.00000 -0.00001 -0.00000 2.12691 A49 1.95386 -0.00000 0.00000 -0.00000 -0.00000 1.95386 A50 2.09843 -0.00000 -0.00002 0.00000 -0.00002 2.09840 A51 2.23088 0.00000 0.00002 0.00000 0.00002 2.23090 A52 1.99495 -0.00000 -0.00001 0.00000 -0.00001 1.99495 A53 2.10100 -0.00000 -0.00002 0.00000 -0.00002 2.10099 A54 2.18719 0.00000 0.00003 -0.00000 0.00003 2.18722 A55 2.12190 0.00000 0.00001 0.00000 0.00001 2.12191 A56 2.08324 0.00000 -0.00001 0.00000 -0.00001 2.08323 A57 2.07805 -0.00000 -0.00001 -0.00000 -0.00001 2.07804 A58 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A59 2.10850 -0.00000 0.00001 -0.00000 0.00001 2.10851 A60 2.06844 -0.00000 -0.00001 0.00000 -0.00001 2.06842 A61 2.09058 0.00000 0.00000 -0.00000 0.00000 2.09058 A62 2.09805 -0.00000 -0.00000 0.00000 -0.00000 2.09805 A63 2.09455 -0.00000 -0.00000 0.00000 0.00000 2.09455 A64 2.09447 -0.00000 -0.00001 0.00000 -0.00000 2.09446 A65 2.09389 0.00000 0.00000 0.00000 0.00000 2.09390 A66 2.09482 0.00000 0.00000 -0.00000 0.00000 2.09483 A67 2.09004 0.00000 0.00000 -0.00000 0.00000 2.09004 A68 2.09380 -0.00000 -0.00000 0.00000 -0.00000 2.09380 A69 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A71 2.08052 0.00000 -0.00000 0.00000 -0.00000 2.08052 A72 2.09567 0.00000 -0.00000 -0.00000 -0.00000 2.09567 A73 3.14204 0.00000 -0.00000 0.00000 -0.00000 3.14204 A74 3.14138 -0.00000 -0.00001 0.00000 -0.00000 3.14137 D1 -0.00690 -0.00000 0.00000 0.00000 0.00000 -0.00690 D2 3.08595 -0.00000 0.00002 0.00001 0.00003 3.08598 D3 0.00176 0.00000 0.00003 -0.00000 0.00002 0.00178 D4 3.13763 0.00000 0.00010 -0.00000 0.00009 3.13772 D5 -2.91263 -0.00000 -0.00006 0.00005 -0.00001 -2.91264 D6 -0.81145 -0.00000 -0.00005 0.00004 -0.00000 -0.81146 D7 1.28534 0.00000 -0.00010 0.00006 -0.00004 1.28530 D8 0.00201 -0.00000 0.00000 -0.00000 0.00000 0.00201 D9 3.13611 -0.00000 0.00000 -0.00000 0.00000 3.13611 D10 -0.00398 -0.00000 -0.00001 0.00000 -0.00000 -0.00398 D11 3.13795 0.00000 -0.00001 0.00001 -0.00000 3.13795 D12 -0.00320 -0.00000 -0.00001 0.00000 -0.00000 -0.00320 D13 -3.12104 -0.00000 -0.00001 0.00002 0.00001 -3.12104 D14 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D15 -3.13351 0.00000 0.00000 -0.00000 0.00000 -3.13351 D16 0.00476 0.00000 0.00001 -0.00000 0.00000 0.00476 D17 -3.13715 0.00000 0.00001 -0.00001 0.00000 -3.13715 D18 3.12005 0.00000 0.00001 -0.00002 -0.00001 3.12004 D19 -0.02187 -0.00000 0.00001 -0.00002 -0.00001 -0.02187 D20 1.78825 -0.00000 -0.00006 0.00002 -0.00005 1.78821 D21 -0.32775 -0.00000 -0.00007 0.00002 -0.00004 -0.32780 D22 -2.40285 -0.00000 -0.00006 0.00002 -0.00004 -2.40289 D23 -1.32439 -0.00000 -0.00007 0.00004 -0.00003 -1.32442 D24 2.84279 -0.00000 -0.00007 0.00004 -0.00003 2.84276 D25 0.76770 -0.00000 -0.00007 0.00004 -0.00003 0.76766 D26 0.01036 0.00000 -0.00003 -0.00000 -0.00003 0.01033 D27 -3.08462 0.00000 -0.00005 -0.00001 -0.00006 -3.08468 D28 -0.00919 0.00000 0.00005 -0.00000 0.00005 -0.00914 D29 3.14062 0.00000 0.00001 0.00000 0.00001 3.14063 D30 1.13060 0.00000 -0.00003 0.00000 -0.00003 1.13058 D31 -0.98270 -0.00000 -0.00003 0.00000 -0.00003 -0.98273 D32 -3.04594 -0.00000 -0.00000 -0.00001 -0.00001 -3.04595 D33 -3.06036 -0.00000 -0.00003 -0.00000 -0.00003 -3.06039 D34 1.10952 -0.00000 -0.00004 0.00000 -0.00004 1.10948 D35 -0.95371 -0.00000 -0.00001 -0.00001 -0.00001 -0.95373 D36 -0.97297 -0.00000 -0.00003 0.00000 -0.00003 -0.97299 D37 -3.08627 -0.00000 -0.00003 0.00000 -0.00003 -3.08630 D38 1.13368 -0.00000 -0.00000 -0.00001 -0.00001 1.13367 D39 -0.03703 -0.00000 0.00002 0.00000 0.00002 -0.03701 D40 -3.12834 -0.00000 0.00002 -0.00001 0.00001 -3.12833 D41 2.00156 0.00000 0.00003 -0.00000 0.00003 2.00159 D42 -1.08975 0.00000 0.00003 -0.00001 0.00002 -1.08973 D43 -2.18465 -0.00000 0.00004 -0.00000 0.00004 -2.18461 D44 1.00723 -0.00000 0.00004 -0.00001 0.00003 1.00725 D45 0.12840 -0.00000 -0.00006 -0.00001 -0.00008 0.12832 D46 -3.01558 -0.00000 -0.00001 -0.00001 -0.00002 -3.01560 D47 -1.90188 -0.00000 -0.00008 -0.00001 -0.00009 -1.90198 D48 1.23733 -0.00000 -0.00003 -0.00001 -0.00004 1.23729 D49 2.27574 0.00000 -0.00009 -0.00001 -0.00009 2.27565 D50 -0.86823 0.00000 -0.00003 -0.00001 -0.00004 -0.86827 D51 -3.11238 0.00000 -0.00000 -0.00001 -0.00001 -3.11239 D52 -0.02166 0.00000 -0.00000 -0.00001 -0.00001 -0.02168 D53 -0.01895 0.00000 0.00000 0.00000 0.00000 -0.01895 D54 3.07176 -0.00000 0.00000 -0.00001 -0.00000 3.07175 D55 0.04718 0.00000 0.00002 -0.00001 0.00002 0.04719 D56 -3.13295 -0.00000 0.00001 0.00001 0.00002 -3.13293 D57 -3.04530 0.00000 0.00002 -0.00001 0.00001 -3.04529 D58 0.05776 -0.00000 0.00001 -0.00000 0.00001 0.05777 D59 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D60 -0.04482 0.00000 -0.00001 0.00000 -0.00001 -0.04483 D61 0.04972 0.00000 -0.00001 0.00001 0.00000 0.04972 D62 -3.13737 0.00000 -0.00002 0.00001 -0.00001 -3.13737 D63 -3.11536 -0.00000 0.00001 -0.00000 0.00001 -3.11535 D64 0.07230 0.00000 0.00003 -0.00001 0.00002 0.07231 D65 0.07238 -0.00000 0.00002 -0.00001 0.00001 0.07239 D66 -3.02315 0.00000 0.00004 -0.00002 0.00003 -3.02313 D67 -0.03394 0.00000 -0.00001 0.00001 -0.00000 -0.03394 D68 3.05937 -0.00000 -0.00003 0.00002 -0.00002 3.05936 D69 3.07139 -0.00000 -0.00002 0.00001 -0.00000 3.07139 D70 -0.03084 0.00000 -0.00000 -0.00000 -0.00001 -0.03085 D71 0.06415 0.00000 0.00011 -0.00002 0.00009 0.06424 D72 -3.13050 0.00000 0.00013 -0.00001 0.00012 -3.13038 D73 -3.07509 0.00000 0.00006 -0.00002 0.00004 -3.07505 D74 0.01344 0.00000 0.00008 -0.00001 0.00007 0.01351 D75 0.00376 -0.00000 -0.00005 0.00000 -0.00004 0.00371 D76 3.13667 -0.00000 -0.00000 0.00000 -0.00000 3.13667 D77 -3.13158 -0.00000 -0.00012 0.00000 -0.00012 -3.13170 D78 0.00134 0.00000 -0.00008 -0.00000 -0.00008 0.00125 D79 -3.08979 -0.00000 -0.00107 -0.00001 -0.00108 -3.09087 D80 0.05184 -0.00000 -0.00103 -0.00001 -0.00104 0.05080 D81 0.06097 -0.00000 -0.00112 -0.00000 -0.00112 0.05985 D82 -3.08058 -0.00000 -0.00108 -0.00000 -0.00109 -3.08167 D83 -3.13945 -0.00000 -0.00000 0.00000 -0.00000 -3.13945 D84 0.00652 -0.00000 -0.00008 -0.00000 -0.00008 0.00643 D85 0.00210 -0.00000 -0.00004 0.00000 -0.00003 0.00207 D86 -3.13511 -0.00000 -0.00012 -0.00000 -0.00012 -3.13523 D87 3.13959 -0.00000 -0.00000 -0.00000 -0.00000 3.13959 D88 -0.00082 0.00000 -0.00001 -0.00000 -0.00001 -0.00083 D89 -0.00197 0.00000 0.00003 -0.00000 0.00003 -0.00193 D90 3.14080 0.00000 0.00002 -0.00000 0.00002 3.14083 D91 -0.00069 0.00000 0.00001 -0.00000 0.00001 -0.00067 D92 -3.14086 0.00000 -0.00001 -0.00000 -0.00001 -3.14088 D93 3.13663 0.00000 0.00009 0.00000 0.00009 3.13672 D94 -0.00355 0.00000 0.00007 0.00000 0.00007 -0.00348 D95 -0.00090 0.00000 0.00001 -0.00000 0.00001 -0.00089 D96 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D97 3.13928 0.00000 0.00003 0.00000 0.00003 3.13932 D98 -0.00194 0.00000 0.00002 -0.00000 0.00002 -0.00191 D99 0.00103 -0.00000 -0.00001 0.00000 -0.00001 0.00102 D100 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D101 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D102 0.00016 -0.00000 0.00001 0.00000 0.00001 0.00017 D103 0.00041 0.00000 -0.00001 -0.00000 -0.00001 0.00040 D104 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D105 -3.14067 -0.00000 -0.00002 -0.00000 -0.00002 -3.14069 D106 -0.00027 -0.00000 -0.00001 0.00000 -0.00001 -0.00028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.004232 0.000006 NO RMS Displacement 0.000675 0.000004 NO Predicted change in Energy=-7.681309D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175569 5.334783 7.729386 2 9 0 -0.348999 7.450360 1.363866 3 9 0 2.900846 10.173047 4.809029 4 8 0 2.668122 5.922898 5.013988 5 1 0 1.719975 5.726681 4.968432 6 7 0 5.257680 6.048882 1.670411 7 7 0 4.960419 8.129467 2.529970 8 7 0 4.756092 7.179941 3.487541 9 7 0 1.852017 7.721624 8.754061 10 7 0 -0.048384 9.149897 16.000749 11 6 0 5.257205 7.398443 1.466537 12 6 0 4.935102 5.951945 2.951548 13 6 0 4.374989 7.547556 4.837269 14 6 0 2.855635 7.325736 5.113566 15 6 0 1.976340 8.111331 4.076462 16 6 0 1.168957 7.414828 3.166877 17 6 0 0.429443 8.138119 2.238458 18 6 0 0.424167 9.536137 2.216711 19 6 0 1.249291 10.226071 3.095994 20 6 0 2.009754 9.506528 3.982004 21 6 0 2.499542 7.840909 6.461488 22 6 0 2.167840 7.118401 7.591694 23 6 0 1.760598 5.493351 9.362789 24 6 0 1.630010 6.843909 9.744473 25 6 0 1.271977 7.317828 11.095136 26 6 0 1.093001 6.424453 12.165023 27 6 0 0.753555 6.890824 13.428462 28 6 0 0.587563 8.269527 13.642093 29 6 0 0.766081 9.172190 12.579090 30 6 0 1.105037 8.695658 11.320560 31 6 0 0.236770 8.755037 14.943676 32 1 0 5.487569 7.853649 0.512914 33 1 0 4.821297 5.043608 3.524033 34 1 0 1.136075 6.333321 3.131295 35 1 0 -0.263520 10.037887 1.536457 36 1 0 2.498668 8.917890 6.585481 37 1 0 1.623107 4.614734 9.977091 38 1 0 1.220375 5.357358 12.024414 39 1 0 0.618013 6.194998 14.248440 40 1 0 0.638325 10.235937 12.744743 41 1 0 1.243141 9.386398 10.497685 42 1 0 4.626961 8.596020 4.974631 43 1 0 4.938797 6.937842 5.546469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167214 0.000000 3 F 5.697657 5.462935 0.000000 4 O 2.821678 4.975898 4.261448 0.000000 5 H 2.825600 4.499403 4.603263 0.969308 0.000000 6 N 6.835240 5.787310 5.693358 4.230980 4.847278 7 N 6.526834 5.478221 3.689468 4.036573 4.713805 8 N 5.296881 5.535799 3.761243 2.875729 3.677364 9 N 2.617566 7.715766 4.761596 4.229608 4.281147 10 N 9.376381 14.738289 11.618924 11.768681 11.685783 11 C 7.278629 5.607384 4.941974 4.633033 5.250719 12 C 5.551905 5.717317 5.040450 3.064915 3.802053 13 C 4.254192 5.864302 3.011162 2.363079 3.222094 14 C 3.356918 4.934112 2.863907 1.418814 1.966663 15 C 4.592685 3.633492 2.375297 2.479265 2.558884 16 C 5.114327 2.357180 3.647448 2.808055 2.529637 17 C 6.407647 1.357901 4.105679 4.197911 3.864358 18 C 7.149012 2.382351 3.641388 5.090736 4.874735 19 C 6.800809 3.641341 2.380113 4.920273 4.896129 20 C 5.610153 4.079974 1.386457 3.786931 3.917174 21 C 2.827223 5.852560 2.886266 2.408826 2.703128 22 C 1.788941 6.725364 4.196591 2.885147 3.003159 23 C 1.692735 8.500768 6.628457 4.463202 4.400734 24 C 2.575980 8.632429 6.087428 4.929850 4.905798 25 C 4.009641 9.866243 7.093703 6.393388 6.345782 26 C 4.694061 10.945174 8.451680 7.339608 7.257472 27 C 6.076418 12.127786 9.469872 8.683652 8.594260 28 C 6.789300 12.341112 9.327255 9.180391 9.109381 29 C 6.342869 11.401288 8.119900 8.450232 8.408541 30 C 5.033692 10.139070 6.914307 7.064296 7.038643 31 C 8.216025 13.654909 10.574455 10.608071 10.529782 32 H 8.330156 5.912046 5.525156 5.651261 6.210507 33 H 4.976911 6.098421 5.625876 2.762115 3.488706 34 H 4.818720 2.564572 4.546724 2.461737 2.020897 35 H 8.149890 2.594685 4.554252 6.133587 5.856552 36 H 3.775124 6.126020 2.212001 3.386486 3.661287 37 H 2.424019 9.279959 7.696514 5.237914 5.131518 38 H 4.400020 10.976834 8.836098 7.180660 7.083282 39 H 6.757516 12.981652 10.494698 9.463196 9.356932 40 H 7.179013 11.758342 8.252182 9.082232 9.053969 41 H 4.994846 9.471525 5.977257 6.640582 6.647821 42 H 4.922769 6.253826 2.343910 3.314239 4.084570 43 H 3.869153 6.761481 3.894048 2.543543 3.487384 6 7 8 9 10 6 N 0.000000 7 N 2.270691 0.000000 8 N 2.198374 1.363925 0.000000 9 N 8.035839 6.969061 6.038485 0.000000 10 N 15.592601 14.408028 13.547844 7.626662 0.000000 11 C 1.364873 1.324148 2.093637 8.050327 15.571133 12 C 1.324675 2.218100 1.351780 6.804876 14.329818 13 C 3.613054 2.450506 1.449878 4.662290 12.114331 14 C 4.388107 3.427983 2.505383 3.796997 11.414537 15 C 4.561794 3.361056 2.990206 4.695451 12.139470 16 C 4.563209 3.910441 3.609091 5.637138 13.007716 17 C 5.291451 4.540353 4.604151 6.682086 13.807703 18 C 5.985168 4.759668 5.092371 6.933121 13.797543 19 C 5.962246 4.299838 4.661530 6.216853 13.014408 20 C 5.277101 3.565267 3.633162 5.097381 12.198908 21 C 5.811462 4.647151 3.791207 2.385249 9.960065 22 C 6.764064 5.868713 4.852515 1.347116 8.930333 23 C 8.468227 7.992207 6.807063 2.311732 7.791358 24 C 8.887211 8.049431 7.002463 1.341859 6.875724 25 C 10.311231 9.360846 8.368606 2.445430 5.400451 26 C 11.297011 10.521323 9.449215 3.727387 4.841860 27 C 12.619341 11.747726 10.720345 4.873076 3.516131 28 C 13.040798 11.942394 11.030809 5.078572 2.596679 29 C 12.203638 10.939130 10.126475 4.232522 3.517329 30 C 10.833985 9.615561 8.774040 2.844932 4.841579 31 C 14.446880 13.296777 12.415643 6.479837 1.163887 32 H 2.156347 2.102969 3.136455 9.008395 16.498488 33 H 2.153351 3.245002 2.137640 6.583433 14.008706 34 H 4.382090 4.267709 3.734729 5.835705 13.227203 35 H 6.812764 5.649662 6.096810 7.869840 14.493121 36 H 6.324655 4.809262 4.208760 2.559678 9.756463 37 H 9.179751 8.885416 7.649192 3.346784 7.723085 38 H 11.134784 10.574355 9.418137 4.084597 5.639534 39 H 13.407262 12.645995 11.571117 5.834514 3.499443 40 H 12.708685 11.289787 10.582574 4.870355 3.500376 41 H 10.255549 8.881583 8.145636 2.486448 5.657534 42 H 4.219429 2.511023 2.057520 4.769589 11.989200 43 H 3.989456 3.243410 2.081148 4.520085 11.792249 11 12 13 14 15 11 C 0.000000 12 C 2.097942 0.000000 13 C 3.487460 2.532913 0.000000 14 C 4.367338 3.299365 1.560122 0.000000 15 C 4.252528 3.831795 2.578795 1.570319 0.000000 16 C 4.427776 4.046016 3.617523 2.577289 1.401546 17 C 4.944721 5.058539 4.761294 3.848716 2.402471 18 C 5.337673 5.808180 5.141087 4.380602 2.810336 19 C 5.168558 5.645726 4.469504 3.881093 2.441730 20 C 4.617092 4.717474 3.188006 2.598422 1.398790 21 C 5.722762 4.671168 2.498288 1.486304 2.456667 22 C 6.865868 5.527143 3.555634 2.580149 3.657791 23 C 8.843440 7.168807 5.615615 4.755275 5.903017 24 C 9.054737 7.606778 5.666628 4.814521 5.818302 25 C 10.421058 9.033391 6.988731 6.187667 7.098419 26 C 11.521581 9.993654 8.107328 7.324086 8.309672 27 C 12.791723 11.319566 9.346372 8.587514 9.510244 28 C 13.069373 11.771153 9.612011 8.875284 9.667214 29 C 12.116320 10.974529 8.694794 7.969296 8.653602 30 C 10.771492 9.604048 7.351448 6.593031 7.319669 31 C 14.445704 13.181152 10.987371 10.272897 11.024372 32 H 1.081517 3.141438 4.475665 5.326516 5.009392 33 H 3.157301 1.079707 2.862436 3.405664 4.220175 34 H 4.570516 3.822351 3.856848 2.805560 2.181904 35 H 6.119638 6.761885 6.213926 5.466315 3.896180 36 H 6.010144 5.285690 2.907686 2.197480 2.686734 37 H 9.663604 7.881352 6.526260 5.702854 6.867924 38 H 11.486113 9.821896 8.148841 7.369425 8.445460 39 H 13.650913 12.096120 10.223229 9.472669 10.439660 40 H 12.513326 11.520484 9.149764 8.462895 9.024595 41 H 10.080987 9.075804 6.725334 5.986251 6.587524 42 H 3.760069 3.343493 1.087030 2.184152 2.840321 43 H 4.118177 2.775901 1.092060 2.162737 3.509152 16 17 18 19 20 16 C 0.000000 17 C 1.389961 0.000000 18 C 2.440795 1.398197 0.000000 19 C 2.813284 2.401470 1.389236 0.000000 20 C 2.397203 2.722109 2.373020 1.371518 0.000000 21 C 3.578612 4.712496 5.019872 4.310299 3.026882 22 C 4.545838 5.720051 6.146241 5.541901 4.331050 23 C 6.513942 7.715106 8.318449 7.869739 6.717180 24 C 6.618405 7.710810 8.085131 7.469018 6.359228 25 C 7.929522 8.934399 9.190545 8.511443 7.478727 26 C 9.052803 10.095229 10.445038 9.834836 8.792122 27 C 10.283350 11.263968 11.524302 10.868741 9.882080 28 C 10.526096 11.405488 11.496537 10.746449 9.842262 29 C 9.583340 10.397658 10.374404 9.553705 8.693008 30 C 8.253918 9.124245 9.167882 8.366987 7.438442 31 C 11.889412 12.721645 12.752289 11.981515 11.129530 32 H 5.087877 5.351922 5.601047 5.501245 5.182837 33 H 4.369191 5.524227 6.420799 6.308753 5.294541 34 H 1.082591 2.133960 3.406069 3.894556 3.399450 35 H 3.404511 2.140589 1.089685 2.180864 3.380950 36 H 3.964112 4.877125 4.875647 3.930497 2.713600 37 H 7.377385 8.586357 9.267209 8.886863 7.747271 38 H 9.093503 10.204075 10.690519 10.169656 9.084002 39 H 11.162104 12.167619 12.488526 11.875400 10.876712 40 H 9.998787 10.715712 10.553437 9.668078 8.899350 41 H 7.591662 8.392564 8.322720 7.449169 6.561723 42 H 4.076885 5.031449 5.114042 4.194640 2.943486 43 H 4.483489 5.719954 6.182258 5.516315 4.198213 21 22 23 24 25 21 C 0.000000 22 C 1.381814 0.000000 23 C 3.804552 2.437911 0.000000 24 C 3.539504 2.235859 1.409519 0.000000 25 C 4.821953 3.621664 2.562908 1.475493 0.000000 26 C 6.042766 4.748914 3.027400 2.514634 1.405279 27 C 7.244989 6.009980 4.415514 3.787103 2.428066 28 C 7.443149 6.358435 5.234082 4.279080 2.803773 29 C 6.496326 5.572890 4.986734 3.768597 2.428314 30 C 5.126971 4.185897 3.810171 2.487694 1.406093 31 C 8.826284 7.775555 6.641306 5.711851 4.236564 32 H 6.656876 7.853045 9.888458 10.055944 11.403585 33 H 4.673765 5.281236 6.607663 7.219367 8.665527 34 H 3.901544 4.645002 6.318789 6.651224 8.025614 35 H 6.059468 7.148483 9.273691 9.008800 10.056084 36 H 1.084096 2.088079 4.470532 3.877524 4.939834 37 H 4.851372 3.500743 1.080851 2.241290 2.946190 38 H 6.224986 4.862918 2.719299 2.752412 2.170176 39 H 8.178374 6.896877 5.066300 4.661646 3.410534 40 H 6.977075 6.213884 5.932051 4.635829 3.411462 41 H 4.500885 3.800482 4.087978 2.679784 2.153314 42 H 2.703118 3.883252 6.090855 5.899406 7.095793 43 H 2.757308 3.448731 5.172214 5.346038 6.661656 26 27 28 29 30 26 C 0.000000 27 C 1.388886 0.000000 28 C 2.416920 1.404996 0.000000 29 C 2.797926 2.434383 1.405932 0.000000 30 C 2.423145 2.797180 2.416378 1.387758 0.000000 31 C 3.726348 2.457281 1.432792 2.458750 3.726175 32 H 12.535010 13.789464 14.019927 13.023963 11.692767 33 H 9.511762 10.865378 11.432681 10.746349 9.377307 34 H 9.034290 10.319340 10.701711 9.872026 8.523242 35 H 11.307673 12.343348 12.263681 11.124264 9.970116 36 H 6.270918 7.347163 7.339514 6.244187 4.940908 37 H 2.888449 4.224768 5.278456 5.317452 4.327499 38 H 1.083830 2.130912 3.390879 3.881622 3.413643 39 H 2.149161 1.083932 2.161540 3.416479 3.881105 40 H 3.882037 3.416216 2.162078 1.084121 2.149087 41 H 3.402304 3.880340 3.400660 2.146094 1.083199 42 H 8.300982 9.454006 9.568084 8.547875 7.258422 43 H 7.671959 8.924364 9.286858 8.477123 7.150367 31 32 33 34 35 31 C 0.000000 32 H 15.382792 0.000000 33 H 12.853047 4.172180 0.000000 34 H 12.091558 5.301209 3.924087 0.000000 35 H 13.477741 6.236471 7.399233 4.269214 0.000000 36 H 8.660376 6.851439 5.456843 4.524164 5.863167 37 H 6.612942 10.723586 7.214868 7.075003 10.208539 38 H 4.586261 12.528171 9.236967 8.946909 11.580438 39 H 2.680019 14.667255 11.576105 11.130069 13.309373 40 H 2.681346 13.371915 11.378884 10.387325 11.246254 41 H 4.601982 10.957196 8.960739 7.974737 9.110327 42 H 10.894077 4.604203 3.842087 4.550163 6.149540 43 H 10.663899 5.145536 2.773478 4.545240 7.263235 36 37 38 39 40 36 H 0.000000 37 H 5.548584 0.000000 38 H 6.625211 2.214772 0.000000 39 H 8.346972 4.663890 2.451687 0.000000 40 H 6.567695 6.342524 4.965701 4.311694 0.000000 41 H 4.135358 4.814994 4.308664 4.964271 2.477254 42 H 2.688507 7.063879 8.473087 10.384609 8.886685 43 H 3.309738 6.001753 7.634681 9.743987 9.010362 41 42 43 41 H 0.000000 42 H 6.525263 0.000000 43 H 6.645888 1.781514 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100049 0.0578080 0.0546160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7495755823 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.000949 -0.000519 0.000284 Rot= 1.000000 0.000009 -0.000003 -0.000035 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 943 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1964 1849. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271581 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001301 0.000000094 -0.000000374 2 9 -0.000000963 0.000002385 0.000000016 3 9 0.000001371 0.000000037 0.000000459 4 8 -0.000001933 0.000000542 -0.000000062 5 1 -0.000000489 0.000000731 -0.000000485 6 7 -0.000001542 -0.000000132 -0.000000491 7 7 -0.000000009 -0.000001110 -0.000000025 8 7 -0.000000819 -0.000000657 0.000000537 9 7 0.000000168 -0.000000095 0.000000787 10 7 0.000001694 -0.000000532 0.000000983 11 6 -0.000000341 -0.000000923 -0.000001338 12 6 -0.000001341 -0.000000800 -0.000000790 13 6 0.000000250 -0.000000905 -0.000000672 14 6 -0.000000194 -0.000000811 -0.000000010 15 6 -0.000000640 0.000001553 -0.000000847 16 6 -0.000000262 0.000001543 0.000000131 17 6 0.000000068 0.000001875 0.000000363 18 6 0.000000729 0.000002606 0.000000644 19 6 0.000001347 0.000001200 0.000000702 20 6 0.000000617 0.000000176 0.000000863 21 6 -0.000000117 0.000000212 0.000000750 22 6 0.000000005 -0.000000834 -0.000001152 23 6 -0.000001078 -0.000000185 0.000000051 24 6 -0.000000066 -0.000000273 -0.000001089 25 6 0.000000148 -0.000000585 0.000000501 26 6 -0.000000170 -0.000000639 -0.000000299 27 6 0.000000218 -0.000001005 0.000000259 28 6 0.000000943 -0.000000266 0.000000682 29 6 0.000001434 -0.000000123 0.000000392 30 6 0.000001137 -0.000000367 0.000000327 31 6 0.000001618 -0.000000955 -0.000000271 32 1 -0.000000501 -0.000000450 -0.000000151 33 1 -0.000001758 -0.000000695 -0.000000762 34 1 -0.000000960 0.000001577 0.000000054 35 1 0.000001093 0.000002428 0.000000810 36 1 0.000000788 -0.000000258 0.000000071 37 1 -0.000001389 -0.000000271 -0.000000669 38 1 -0.000000819 -0.000000380 -0.000000362 39 1 -0.000000092 -0.000000573 -0.000000272 40 1 0.000002133 -0.000000506 0.000000679 41 1 0.000001383 -0.000000299 0.000000496 42 1 0.000000313 -0.000001175 0.000000055 43 1 -0.000000674 -0.000001153 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002606 RMS 0.000000895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000775 RMS 0.000000176 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 DE= -6.05D-10 DEPred=-7.68D-10 R= 7.88D-01 Trust test= 7.88D-01 RLast= 2.20D-03 DXMaxT set to 6.92D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00282 0.00500 0.00661 0.00945 Eigenvalues --- 0.01192 0.01489 0.01502 0.01587 0.01734 Eigenvalues --- 0.01759 0.01776 0.01947 0.02004 0.02018 Eigenvalues --- 0.02018 0.02083 0.02088 0.02117 0.02127 Eigenvalues --- 0.02130 0.02159 0.02166 0.02172 0.02243 Eigenvalues --- 0.02285 0.02350 0.02371 0.02415 0.02434 Eigenvalues --- 0.02528 0.03912 0.04709 0.04909 0.05476 Eigenvalues --- 0.05690 0.06481 0.06828 0.07156 0.07521 Eigenvalues --- 0.07815 0.08275 0.09412 0.11423 0.12914 Eigenvalues --- 0.14917 0.15788 0.15828 0.15982 0.16001 Eigenvalues --- 0.16004 0.16008 0.16041 0.16085 0.16170 Eigenvalues --- 0.16244 0.17584 0.18985 0.19965 0.22050 Eigenvalues --- 0.22677 0.22923 0.23088 0.23624 0.23782 Eigenvalues --- 0.24014 0.24163 0.24226 0.24922 0.24955 Eigenvalues --- 0.24996 0.25139 0.25368 0.25747 0.25795 Eigenvalues --- 0.26565 0.28197 0.31297 0.33149 0.33909 Eigenvalues --- 0.34444 0.34639 0.35035 0.35142 0.35286 Eigenvalues --- 0.35386 0.35407 0.35514 0.35582 0.35764 Eigenvalues --- 0.35932 0.36004 0.36302 0.36725 0.38850 Eigenvalues --- 0.39089 0.39520 0.40759 0.41444 0.41904 Eigenvalues --- 0.42448 0.43311 0.44742 0.44821 0.45400 Eigenvalues --- 0.45693 0.45914 0.46127 0.46229 0.47765 Eigenvalues --- 0.48265 0.49428 0.50525 0.50663 0.51167 Eigenvalues --- 0.52404 0.53049 0.54138 0.54811 0.56691 Eigenvalues --- 0.58945 0.65119 1.26263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.87262899D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91783 0.08217 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38061 -0.00000 0.00000 -0.00000 -0.00000 3.38061 R2 3.19880 0.00000 -0.00000 0.00000 0.00000 3.19881 R3 2.56606 0.00000 0.00000 0.00000 0.00000 2.56606 R4 2.62002 0.00000 0.00000 -0.00000 -0.00000 2.62002 R5 1.83173 -0.00000 -0.00000 -0.00000 -0.00000 1.83173 R6 2.68117 -0.00000 0.00000 -0.00000 -0.00000 2.68117 R7 2.57924 -0.00000 0.00000 -0.00000 -0.00000 2.57924 R8 2.50327 0.00000 -0.00000 0.00000 0.00000 2.50327 R9 2.57744 0.00000 -0.00000 -0.00000 -0.00000 2.57744 R10 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R11 2.55449 -0.00000 0.00000 0.00000 0.00000 2.55449 R12 2.73987 -0.00000 -0.00000 -0.00000 -0.00000 2.73987 R13 2.54568 0.00000 0.00000 0.00000 0.00000 2.54568 R14 2.53575 -0.00000 -0.00000 -0.00000 -0.00000 2.53574 R15 2.19943 0.00000 0.00000 0.00000 0.00000 2.19943 R16 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R17 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R18 2.94820 0.00000 0.00000 0.00000 0.00000 2.94821 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R21 2.96747 0.00000 -0.00000 0.00000 0.00000 2.96748 R22 2.80871 0.00000 0.00000 0.00000 0.00000 2.80871 R23 2.64854 -0.00000 -0.00000 -0.00000 -0.00000 2.64854 R24 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R25 2.62665 -0.00000 0.00000 -0.00000 -0.00000 2.62665 R26 2.04580 -0.00000 -0.00000 -0.00000 -0.00000 2.04580 R27 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R28 2.62527 0.00000 0.00000 0.00000 0.00000 2.62528 R29 2.05921 -0.00000 -0.00000 -0.00000 -0.00000 2.05920 R30 2.59179 -0.00000 -0.00000 0.00000 0.00000 2.59179 R31 2.61125 -0.00000 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1.78927 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91156 -0.00000 -0.00000 -0.00000 -0.00000 1.91156 A6 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A7 2.25785 0.00000 0.00000 0.00000 0.00000 2.25785 A8 1.96357 -0.00000 -0.00000 -0.00000 -0.00000 1.96357 A9 2.01086 -0.00000 -0.00000 -0.00000 -0.00000 2.01085 A10 2.15054 0.00000 0.00000 0.00000 0.00000 2.15054 A11 2.12177 0.00000 -0.00000 -0.00000 -0.00000 2.12177 A12 1.92756 0.00000 -0.00000 0.00000 0.00000 1.92757 A13 2.21433 0.00000 0.00000 -0.00000 -0.00000 2.21433 A14 2.14129 -0.00000 -0.00000 -0.00000 -0.00000 2.14129 A15 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A16 1.87681 -0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.90423 0.00000 -0.00000 0.00000 0.00000 1.90423 A18 1.91824 -0.00000 -0.00000 -0.00000 -0.00000 1.91824 A19 1.88430 -0.00000 -0.00000 -0.00000 -0.00000 1.88430 A20 1.91428 0.00000 -0.00000 0.00000 -0.00000 1.91428 A21 1.83057 0.00000 -0.00000 0.00000 0.00000 1.83057 A22 1.95443 0.00000 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-0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D96 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00191 0.00000 -0.00000 0.00000 -0.00000 -0.00192 D99 0.00102 -0.00000 0.00000 -0.00000 0.00000 0.00102 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D102 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D103 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D106 -0.00028 -0.00000 0.00000 -0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000366 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.056748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175521 5.334785 7.729380 2 9 0 -0.348965 7.450389 1.363819 3 9 0 2.900850 10.173044 4.809035 4 8 0 2.668086 5.922898 5.013989 5 1 0 1.719939 5.726690 4.968415 6 7 0 5.257668 6.048872 1.670423 7 7 0 4.960442 8.129455 2.529995 8 7 0 4.756084 7.179927 3.487557 9 7 0 1.851997 7.721627 8.754062 10 7 0 -0.048338 9.149886 16.000771 11 6 0 5.257224 7.398434 1.466559 12 6 0 4.935075 5.951932 2.951555 13 6 0 4.374972 7.547539 4.837283 14 6 0 2.855613 7.325734 5.113566 15 6 0 1.976338 8.111338 4.076451 16 6 0 1.168963 7.414843 3.166853 17 6 0 0.429472 8.138141 2.238422 18 6 0 0.424213 9.536159 2.216672 19 6 0 1.249327 10.226084 3.095970 20 6 0 2.009766 9.506534 3.981996 21 6 0 2.499516 7.840910 6.461486 22 6 0 2.167808 7.118402 7.591690 23 6 0 1.760561 5.493353 9.362786 24 6 0 1.629990 6.843912 9.744472 25 6 0 1.271972 7.317829 11.095141 26 6 0 1.093100 6.424459 12.165049 27 6 0 0.753667 6.890826 13.428493 28 6 0 0.587585 8.269522 13.642107 29 6 0 0.766000 9.172180 12.579082 30 6 0 1.104943 8.695651 11.320548 31 6 0 0.236804 8.755029 14.943694 32 1 0 5.487608 7.853644 0.512942 33 1 0 4.821246 5.043592 3.524032 34 1 0 1.136073 6.333336 3.131272 35 1 0 -0.263453 10.037916 1.536402 36 1 0 2.498651 8.917890 6.585481 37 1 0 1.623059 4.614738 9.977088 38 1 0 1.220552 5.357371 12.024454 39 1 0 0.618207 6.195005 14.248488 40 1 0 0.638174 10.235920 12.744721 41 1 0 1.242969 9.386386 10.497655 42 1 0 4.626954 8.595999 4.974653 43 1 0 4.938767 6.937816 5.546486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167229 0.000000 3 F 5.697655 5.462936 0.000000 4 O 2.821674 4.975899 4.261447 0.000000 5 H 2.825610 4.499401 4.603261 0.969308 0.000000 6 N 6.835241 5.787278 5.693354 4.230986 4.847275 7 N 6.526834 5.478220 3.689471 4.036585 4.713812 8 N 5.296878 5.535787 3.761243 2.875735 3.677364 9 N 2.617567 7.715795 4.761594 4.229606 4.281160 10 N 9.376378 14.738353 11.618929 11.768679 11.685802 11 C 7.278631 5.607371 4.941974 4.633045 5.250724 12 C 5.551902 5.717286 5.040446 3.064917 3.802046 13 C 4.254186 5.864297 3.011164 2.363080 3.222094 14 C 3.356916 4.934112 2.863907 1.418813 1.966663 15 C 4.592691 3.633492 2.375297 2.479267 2.558883 16 C 5.114338 2.357181 3.647447 2.808057 2.529636 17 C 6.407661 1.357902 4.105679 4.197913 3.864358 18 C 7.149026 2.382352 3.641388 5.090737 4.874735 19 C 6.800819 3.641342 2.380112 4.920273 4.896128 20 C 5.610156 4.079975 1.386456 3.786931 3.917172 21 C 2.827223 5.852569 2.886263 2.408824 2.703133 22 C 1.788940 6.725381 4.196589 2.885143 3.003169 23 C 1.692735 8.500798 6.628455 4.463199 4.400750 24 C 2.575979 8.632464 6.087425 4.929846 4.905813 25 C 4.009640 9.866288 7.093703 6.393385 6.345800 26 C 4.694058 10.945257 8.451674 7.339605 7.257503 27 C 6.076416 12.127872 9.469868 8.683649 8.594290 28 C 6.789298 12.341170 9.327258 9.180389 9.109399 29 C 6.342867 11.401309 8.119910 8.450231 8.408547 30 C 5.033691 10.139082 6.914316 7.064294 7.038646 31 C 8.216022 13.654970 10.574460 10.608069 10.529801 32 H 8.330159 5.912037 5.525156 5.651275 6.210515 33 H 4.976908 6.098383 5.625872 2.762110 3.488692 34 H 4.818729 2.564573 4.546722 2.461737 2.020894 35 H 8.149908 2.594686 4.554251 6.133589 5.856553 36 H 3.775125 6.126029 2.211998 3.386484 3.661291 37 H 2.424020 9.279989 7.696511 5.237911 5.131533 38 H 4.400016 10.976942 8.836084 7.180654 7.083324 39 H 6.757513 12.981761 10.494690 9.463193 9.356971 40 H 7.179012 11.758341 8.252198 9.082231 9.053967 41 H 4.994845 9.471500 5.977274 6.640580 6.647810 42 H 4.922760 6.253824 2.343914 3.314239 4.084570 43 H 3.869143 6.761475 3.894052 2.543541 3.487383 6 7 8 9 10 6 N 0.000000 7 N 2.270690 0.000000 8 N 2.198374 1.363925 0.000000 9 N 8.035835 6.969057 6.038479 0.000000 10 N 15.592591 14.408018 13.547831 7.626664 0.000000 11 C 1.364872 1.324148 2.093638 8.050324 15.571124 12 C 1.324675 2.218099 1.351780 6.804871 14.329807 13 C 3.613054 2.450506 1.449877 4.662281 12.114317 14 C 4.388107 3.427989 2.505385 3.796997 11.414539 15 C 4.561784 3.361061 2.990203 4.695463 12.139493 16 C 4.563188 3.910444 3.609082 5.637158 13.007754 17 C 5.291422 4.540350 4.604137 6.682112 13.807759 18 C 5.985135 4.759659 5.092355 6.933149 13.797605 19 C 5.962221 4.299832 4.661519 6.216874 13.014455 20 C 5.277089 3.565269 3.633158 5.097391 12.198932 21 C 5.811462 4.647153 3.791207 2.385249 9.960067 22 C 6.764062 5.868713 4.852511 1.347117 8.930335 23 C 8.468224 7.992202 6.807055 2.311733 7.791354 24 C 8.887205 8.049423 7.002454 1.341858 6.875724 25 C 10.311224 9.360837 8.368595 2.445431 5.400450 26 C 11.296985 10.521293 9.449182 3.727385 4.841859 27 C 12.619316 11.747698 10.720314 4.873076 3.516131 28 C 13.040789 11.942383 11.030797 5.078574 2.596678 29 C 12.203647 10.939139 10.126483 4.232526 3.517329 30 C 10.833996 9.615574 8.774052 2.844937 4.841578 31 C 14.446871 13.296767 12.415631 6.479839 1.163887 32 H 2.156347 2.102969 3.136456 9.008393 16.498479 33 H 2.153351 3.245001 2.137639 6.583428 14.008695 34 H 4.382071 4.267713 3.734720 5.835723 13.227237 35 H 6.812725 5.649649 6.096791 7.869875 14.493200 36 H 6.324653 4.809263 4.208759 2.559678 9.756468 37 H 9.179750 8.885412 7.649186 3.346784 7.723076 38 H 11.134741 10.574307 9.418084 4.084592 5.639534 39 H 13.407225 12.645955 11.571073 5.834512 3.499443 40 H 12.708705 11.289811 10.582597 4.870360 3.500376 41 H 10.255577 8.881615 8.145669 2.486455 5.657534 42 H 4.219430 2.511021 2.057520 4.769575 11.989180 43 H 3.989459 3.243407 2.081148 4.520072 11.792224 11 12 13 14 15 11 C 0.000000 12 C 2.097942 0.000000 13 C 3.487461 2.532913 0.000000 14 C 4.367343 3.299362 1.560123 0.000000 15 C 4.252528 3.831783 2.578795 1.570320 0.000000 16 C 4.427770 4.045993 3.617519 2.577289 1.401545 17 C 4.944707 5.058510 4.761288 3.848716 2.402471 18 C 5.337653 5.808151 5.141081 4.380603 2.810335 19 C 5.168542 5.645704 4.469500 3.881092 2.441728 20 C 4.617088 4.717462 3.188005 2.598422 1.398789 21 C 5.722765 4.671167 2.498287 1.486304 2.456672 22 C 6.865868 5.527140 3.555628 2.580148 3.657798 23 C 8.843438 7.168802 5.615604 4.755274 5.903028 24 C 9.054732 7.606770 5.666615 4.814519 5.818315 25 C 10.421052 9.033382 6.988717 6.187667 7.098436 26 C 11.521556 9.993624 8.107290 7.324081 8.309698 27 C 12.791699 11.319537 9.346337 8.587510 9.510271 28 C 13.069365 11.771142 9.611997 8.875286 9.667234 29 C 12.116330 10.974537 8.694803 7.969302 8.653614 30 C 10.771504 9.604059 7.351461 6.593037 7.319678 31 C 14.445696 13.181141 10.987356 10.272899 11.024394 32 H 1.081516 3.141438 4.475666 5.326521 5.009394 33 H 3.157301 1.079707 2.862436 3.405658 4.220159 34 H 4.570513 3.822327 3.856842 2.805558 2.181903 35 H 6.119610 6.761851 6.213918 5.466315 3.896179 36 H 6.010145 5.285688 2.907686 2.197480 2.686739 37 H 9.663603 7.881348 6.526251 5.702853 6.867935 38 H 11.486070 9.821847 8.148781 7.369413 8.445490 39 H 13.650877 12.096079 10.223181 9.472663 10.439693 40 H 12.513349 11.520504 9.149789 8.462904 9.024601 41 H 10.081017 9.075834 6.725371 5.986262 6.587521 42 H 3.760070 3.343495 1.087030 2.184153 2.840322 43 H 4.118178 2.775905 1.092060 2.162737 3.509151 16 17 18 19 20 16 C 0.000000 17 C 1.389961 0.000000 18 C 2.440795 1.398197 0.000000 19 C 2.813283 2.401471 1.389236 0.000000 20 C 2.397203 2.722110 2.373020 1.371518 0.000000 21 C 3.578619 4.712505 5.019881 4.310305 3.026885 22 C 4.545850 5.720067 6.146259 5.541913 4.331056 23 C 6.513962 7.715132 8.318476 7.869758 6.717188 24 C 6.618428 7.710841 8.085164 7.469041 6.359238 25 C 7.929551 8.934439 9.190588 8.511474 7.478743 26 C 9.052853 10.095298 10.445109 9.834884 8.792145 27 C 10.283401 11.264040 11.524377 10.868793 9.882106 28 C 10.526131 11.405538 11.496592 10.746490 9.842283 29 C 9.583354 10.397680 10.374432 9.553729 8.693022 30 C 8.253927 9.124259 9.167901 8.367004 7.438452 31 C 11.889449 12.721698 12.752348 11.981559 11.129553 32 H 5.087876 5.351911 5.601028 5.501230 5.182834 33 H 4.369162 5.524192 6.420767 6.308729 5.294526 34 H 1.082591 2.133960 3.406070 3.894555 3.399449 35 H 3.404511 2.140589 1.089684 2.180863 3.380950 36 H 3.964119 4.877134 4.875658 3.930504 2.713603 37 H 7.377404 8.586383 9.267237 8.886882 7.747279 38 H 9.093567 10.204162 10.690604 10.169711 9.084027 39 H 11.162167 12.167707 12.488617 11.875461 10.876742 40 H 9.998789 10.715716 10.553448 9.668092 8.899360 41 H 7.591649 8.392547 8.322709 7.449166 6.561724 42 H 4.076883 5.031446 5.114039 4.194638 2.943487 43 H 4.483484 5.719948 6.182252 5.516312 4.198212 21 22 23 24 25 21 C 0.000000 22 C 1.381814 0.000000 23 C 3.804552 2.437912 0.000000 24 C 3.539502 2.235859 1.409519 0.000000 25 C 4.821953 3.621666 2.562906 1.475493 0.000000 26 C 6.042761 4.748912 3.027398 2.514634 1.405279 27 C 7.244987 6.009980 4.415511 3.787103 2.428066 28 C 7.443151 6.358437 5.234078 4.279080 2.803772 29 C 6.496333 5.572894 4.986731 3.768597 2.428314 30 C 5.126977 4.185902 3.810167 2.487694 1.406093 31 C 8.826286 7.775556 6.641302 5.711850 4.236564 32 H 6.656879 7.853046 9.888457 10.055940 11.403579 33 H 4.673762 5.281232 6.607657 7.219360 8.665518 34 H 3.901549 4.645012 6.318807 6.651245 8.025641 35 H 6.059479 7.148504 9.273724 9.008840 10.056137 36 H 1.084095 2.088079 4.470532 3.877523 4.939835 37 H 4.851373 3.500744 1.080851 2.241289 2.946185 38 H 6.224976 4.862913 2.719298 2.752410 2.170176 39 H 8.178369 6.896875 5.066298 4.661646 3.410534 40 H 6.977085 6.213890 5.932047 4.635829 3.411461 41 H 4.500897 3.800489 4.087975 2.679784 2.153313 42 H 2.703114 3.883243 6.090841 5.899389 7.095774 43 H 2.757308 3.448722 5.172196 5.346018 6.661634 26 27 28 29 30 26 C 0.000000 27 C 1.388886 0.000000 28 C 2.416920 1.404996 0.000000 29 C 2.797926 2.434384 1.405932 0.000000 30 C 2.423145 2.797180 2.416378 1.387758 0.000000 31 C 3.726347 2.457281 1.432792 2.458750 3.726174 32 H 12.534985 13.789441 14.019920 13.023972 11.692778 33 H 9.511732 10.865350 11.432670 10.746358 9.377318 34 H 9.034339 10.319389 10.701743 9.872037 8.523247 35 H 11.307760 12.343441 12.263750 11.124300 9.970140 36 H 6.270913 7.347161 7.339518 6.244197 4.940918 37 H 2.888445 4.224762 5.278448 5.317443 4.327491 38 H 1.083830 2.130913 3.390880 3.881623 3.413643 39 H 2.149161 1.083932 2.161540 3.416479 3.881105 40 H 3.882037 3.416216 2.162078 1.084121 2.149087 41 H 3.402305 3.880341 3.400660 2.146094 1.083199 42 H 8.300934 9.453961 9.568064 8.547883 7.258435 43 H 7.671901 8.924310 9.286835 8.477132 7.150383 31 32 33 34 35 31 C 0.000000 32 H 15.382783 0.000000 33 H 12.853036 4.172180 0.000000 34 H 12.091591 5.301211 3.924054 0.000000 35 H 13.477816 6.236443 7.399196 4.269214 0.000000 36 H 8.660381 6.851439 5.456840 4.524168 5.863179 37 H 6.612933 10.723587 7.214863 7.075022 10.208573 38 H 4.586261 12.528131 9.236917 8.946974 11.580544 39 H 2.680018 14.667221 11.576064 11.130131 13.309486 40 H 2.681346 13.371936 11.378905 10.387323 11.246268 41 H 4.601982 10.957224 8.960768 7.974719 9.110316 42 H 10.894057 4.604202 3.842089 4.550159 6.149535 43 H 10.663875 5.145535 2.773485 4.545232 7.263228 36 37 38 39 40 36 H 0.000000 37 H 5.548584 0.000000 38 H 6.625199 2.214774 0.000000 39 H 8.346967 4.663886 2.451689 0.000000 40 H 6.567710 6.342514 4.965701 4.311694 0.000000 41 H 4.135376 4.814986 4.308663 4.964271 2.477254 42 H 2.688505 7.063865 8.473015 10.384549 8.886713 43 H 3.309739 6.001737 7.634592 9.743913 9.010393 41 42 43 41 H 0.000000 42 H 6.525307 0.000000 43 H 6.645938 1.781514 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100065 0.0578079 0.0546158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7493864730 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= -0.000079 0.000042 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1913 1870. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1719 222. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271581 A.U. after 6 cycles NFock= 6 Conv=0.19D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001331 -0.000000202 -0.000000347 2 9 -0.000000571 0.000002694 0.000000196 3 9 0.000001477 0.000000180 0.000000767 4 8 -0.000001343 0.000000189 -0.000000475 5 1 -0.000001038 0.000000730 -0.000000363 6 7 -0.000001459 -0.000000588 -0.000000368 7 7 -0.000000041 -0.000000533 -0.000000188 8 7 -0.000000693 -0.000000771 -0.000000287 9 7 0.000000092 -0.000000191 0.000000372 10 7 0.000001757 -0.000000640 0.000000714 11 6 -0.000000665 -0.000000621 -0.000000393 12 6 -0.000001256 -0.000001020 -0.000000822 13 6 -0.000000191 -0.000000952 -0.000000489 14 6 -0.000000170 -0.000000187 -0.000000124 15 6 -0.000000097 0.000000725 -0.000000009 16 6 -0.000000444 0.000001564 -0.000000069 17 6 -0.000000248 0.000001828 0.000000244 18 6 0.000000714 0.000002300 0.000000810 19 6 0.000001294 0.000001263 0.000000700 20 6 0.000000630 0.000000609 0.000000100 21 6 0.000000015 0.000000037 0.000000253 22 6 -0.000000090 -0.000000370 -0.000000366 23 6 -0.000000984 -0.000000098 -0.000000344 24 6 0.000000004 -0.000000425 -0.000000385 25 6 0.000000164 -0.000000490 0.000000215 26 6 -0.000000117 -0.000000535 -0.000000341 27 6 0.000000192 -0.000000636 0.000000107 28 6 0.000001019 -0.000000492 0.000000441 29 6 0.000001483 -0.000000319 0.000000464 30 6 0.000001075 -0.000000422 0.000000328 31 6 0.000001520 -0.000000769 0.000000170 32 1 -0.000000476 -0.000000491 -0.000000221 33 1 -0.000001834 -0.000000780 -0.000000749 34 1 -0.000001059 0.000001446 -0.000000006 35 1 0.000000934 0.000002511 0.000000727 36 1 0.000000736 -0.000000089 0.000000179 37 1 -0.000001447 -0.000000301 -0.000000684 38 1 -0.000000835 -0.000000507 -0.000000367 39 1 -0.000000109 -0.000000664 -0.000000189 40 1 0.000002119 -0.000000430 0.000000720 41 1 0.000001405 -0.000000249 0.000000471 42 1 0.000000410 -0.000001038 -0.000000020 43 1 -0.000000542 -0.000001266 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002694 RMS 0.000000837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000066 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 27 DE= -2.27D-12 DEPred=-2.06D-11 R= 1.11D-01 Trust test= 1.11D-01 RLast= 1.84D-04 DXMaxT set to 6.92D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00277 0.00498 0.00683 0.00952 Eigenvalues --- 0.01190 0.01485 0.01501 0.01594 0.01735 Eigenvalues --- 0.01759 0.01772 0.01944 0.01993 0.02017 Eigenvalues --- 0.02018 0.02083 0.02088 0.02118 0.02127 Eigenvalues --- 0.02130 0.02159 0.02159 0.02166 0.02242 Eigenvalues --- 0.02283 0.02341 0.02368 0.02417 0.02428 Eigenvalues --- 0.02530 0.03894 0.04718 0.04914 0.05477 Eigenvalues --- 0.05682 0.06490 0.06819 0.07159 0.07572 Eigenvalues --- 0.07799 0.08275 0.09401 0.11526 0.12912 Eigenvalues --- 0.15151 0.15547 0.15797 0.15980 0.16001 Eigenvalues --- 0.16004 0.16008 0.16020 0.16044 0.16173 Eigenvalues --- 0.16223 0.17524 0.18837 0.19876 0.22051 Eigenvalues --- 0.22671 0.22905 0.23073 0.23558 0.23782 Eigenvalues --- 0.23987 0.24180 0.24226 0.24831 0.24943 Eigenvalues --- 0.24984 0.25127 0.25332 0.25607 0.25788 Eigenvalues --- 0.26573 0.28177 0.31310 0.33130 0.33797 Eigenvalues --- 0.34421 0.34630 0.35027 0.35109 0.35297 Eigenvalues --- 0.35386 0.35408 0.35507 0.35575 0.35728 Eigenvalues --- 0.35930 0.35995 0.36271 0.36682 0.38788 Eigenvalues --- 0.39115 0.39582 0.40680 0.41432 0.41914 Eigenvalues --- 0.42463 0.43169 0.44365 0.44848 0.45090 Eigenvalues --- 0.45592 0.45937 0.46114 0.46272 0.47739 Eigenvalues --- 0.48348 0.49612 0.50551 0.50692 0.51420 Eigenvalues --- 0.52289 0.53032 0.54059 0.54545 0.55500 Eigenvalues --- 0.58887 0.64836 1.25955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.81656407D-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= 3.33536121D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38061 -0.00000 0.00000 0.00000 0.00000 3.38061 R2 3.19881 -0.00000 0.00000 -0.00000 -0.00000 3.19881 R3 2.56606 -0.00000 0.00000 -0.00000 -0.00000 2.56606 R4 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R5 1.83173 -0.00000 0.00000 -0.00000 -0.00000 1.83173 R6 2.68117 -0.00000 0.00000 -0.00000 -0.00000 2.68117 R7 2.57924 0.00000 0.00000 0.00000 0.00000 2.57924 R8 2.50327 -0.00000 0.00000 -0.00000 -0.00000 2.50327 R9 2.57744 0.00000 0.00000 0.00000 0.00000 2.57744 R10 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R11 2.55449 0.00000 0.00000 0.00000 0.00000 2.55449 R12 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R13 2.54568 0.00000 0.00000 0.00000 0.00000 2.54568 R14 2.53574 -0.00000 0.00000 -0.00000 -0.00000 2.53574 R15 2.19943 0.00000 0.00000 0.00000 0.00000 2.19943 R16 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R21 2.96748 0.00000 0.00000 0.00000 0.00000 2.96748 R22 2.80871 0.00000 0.00000 0.00000 0.00000 2.80871 R23 2.64854 -0.00000 0.00000 -0.00000 -0.00000 2.64854 R24 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R25 2.62665 -0.00000 0.00000 -0.00000 -0.00000 2.62665 R26 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R27 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R28 2.62528 -0.00000 0.00000 -0.00000 -0.00000 2.62527 R29 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R30 2.59179 -0.00000 0.00000 -0.00000 -0.00000 2.59179 R31 2.61125 0.00000 0.00000 0.00000 0.00000 2.61125 R32 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R33 2.66360 -0.00000 0.00000 -0.00000 -0.00000 2.66360 R34 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R35 2.78828 0.00000 0.00000 0.00000 0.00000 2.78828 R36 2.65559 -0.00000 0.00000 -0.00000 -0.00000 2.65559 R37 2.65713 -0.00000 0.00000 0.00000 0.00000 2.65713 R38 2.62461 0.00000 0.00000 0.00000 0.00000 2.62461 R39 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R40 2.65506 0.00000 0.00000 -0.00000 -0.00000 2.65506 R41 2.04833 -0.00000 0.00000 -0.00000 -0.00000 2.04833 R42 2.65683 0.00000 0.00000 0.00000 0.00000 2.65683 R43 2.70758 -0.00000 0.00000 -0.00000 -0.00000 2.70758 R44 2.62248 0.00000 0.00000 -0.00000 -0.00000 2.62248 R45 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R46 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 A1 1.55061 0.00000 0.00000 0.00000 0.00000 1.55061 A2 1.90999 0.00000 0.00000 0.00000 0.00000 1.90999 A3 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91156 0.00000 0.00000 0.00000 0.00000 1.91156 A6 2.11348 -0.00000 0.00000 -0.00000 -0.00000 2.11348 A7 2.25785 0.00000 0.00000 0.00000 0.00000 2.25785 A8 1.96357 -0.00000 0.00000 0.00000 0.00000 1.96357 A9 2.01085 -0.00000 0.00000 0.00000 0.00000 2.01086 A10 2.15054 0.00000 0.00000 0.00000 0.00000 2.15054 A11 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.21433 0.00000 0.00000 0.00000 0.00000 2.21433 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.96579 -0.00000 0.00000 -0.00000 -0.00000 1.96579 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.90423 0.00000 0.00000 0.00000 0.00000 1.90423 A18 1.91824 0.00000 0.00000 0.00000 0.00000 1.91824 A19 1.88430 -0.00000 0.00000 -0.00000 -0.00000 1.88430 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83057 -0.00000 0.00000 -0.00000 -0.00000 1.83057 A22 1.95443 0.00000 0.00000 0.00000 0.00000 1.95443 A23 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A24 1.93608 -0.00000 0.00000 -0.00000 -0.00000 1.93608 A25 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A26 1.86648 -0.00000 0.00000 -0.00000 -0.00000 1.86648 A27 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A28 2.12965 -0.00000 0.00000 -0.00000 -0.00000 2.12965 A29 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 A30 2.07302 0.00000 0.00000 0.00000 0.00000 2.07302 A31 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A32 2.07343 0.00000 0.00000 0.00000 0.00000 2.07343 A33 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A34 2.08776 0.00000 0.00000 0.00000 0.00000 2.08776 A35 2.13258 -0.00000 0.00000 -0.00000 -0.00000 2.13258 A36 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A37 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 A38 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A39 2.06877 -0.00000 0.00000 -0.00000 -0.00000 2.06877 A40 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.08231 0.00000 0.00000 0.00000 0.00000 2.08231 A42 2.15755 -0.00000 0.00000 0.00000 0.00000 2.15755 A43 2.23704 0.00000 0.00000 0.00000 0.00000 2.23704 A44 2.03561 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09455 A64 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A65 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A66 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A67 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A68 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A69 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A71 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A72 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A73 3.14204 0.00000 0.00000 -0.00000 -0.00000 3.14204 A74 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D2 3.08598 -0.00000 0.00000 0.00000 0.00000 3.08598 D3 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D4 3.13772 -0.00000 0.00000 0.00000 0.00000 3.13772 D5 -2.91263 0.00000 0.00000 -0.00000 -0.00000 -2.91263 D6 -0.81145 -0.00000 0.00000 -0.00000 -0.00000 -0.81145 D7 1.28532 -0.00000 0.00000 -0.00000 -0.00000 1.28532 D8 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D9 3.13611 -0.00000 0.00000 0.00000 0.00000 3.13611 D10 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D11 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D12 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D13 -3.12103 0.00000 0.00000 -0.00000 -0.00000 -3.12104 D14 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D15 -3.13351 -0.00000 0.00000 -0.00000 -0.00000 -3.13351 D16 0.00476 -0.00000 0.00000 -0.00000 -0.00000 0.00476 D17 -3.13715 -0.00000 0.00000 -0.00000 -0.00000 -3.13715 D18 3.12004 0.00000 0.00000 0.00000 0.00000 3.12004 D19 -0.02188 0.00000 0.00000 0.00000 0.00000 -0.02188 D20 1.78822 0.00000 0.00000 0.00000 0.00000 1.78822 D21 -0.32779 0.00000 0.00000 0.00000 0.00000 -0.32778 D22 -2.40288 0.00000 0.00000 0.00000 0.00000 -2.40288 D23 -1.32441 -0.00000 0.00000 0.00000 0.00000 -1.32441 D24 2.84277 -0.00000 0.00000 0.00000 0.00000 2.84277 D25 0.76768 -0.00000 0.00000 0.00000 0.00000 0.76768 D26 0.01033 0.00000 0.00000 0.00000 0.00000 0.01033 D27 -3.08467 0.00000 0.00000 -0.00000 -0.00000 -3.08467 D28 -0.00914 -0.00000 0.00000 0.00000 0.00000 -0.00914 D29 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D30 1.13058 -0.00000 0.00000 -0.00000 -0.00000 1.13058 D31 -0.98273 0.00000 0.00000 -0.00000 -0.00000 -0.98273 D32 -3.04594 0.00000 0.00000 0.00000 0.00000 -3.04594 D33 -3.06039 -0.00000 0.00000 -0.00000 -0.00000 -3.06039 D34 1.10949 0.00000 0.00000 -0.00000 -0.00000 1.10949 D35 -0.95373 0.00000 0.00000 0.00000 0.00000 -0.95373 D36 -0.97299 -0.00000 0.00000 -0.00000 -0.00000 -0.97299 D37 -3.08629 -0.00000 0.00000 -0.00000 -0.00000 -3.08630 D38 1.13367 -0.00000 0.00000 -0.00000 -0.00000 1.13367 D39 -0.03701 0.00000 0.00000 0.00000 0.00000 -0.03701 D40 -3.12834 0.00000 0.00000 0.00000 0.00000 -3.12833 D41 2.00159 -0.00000 0.00000 0.00000 0.00000 2.00159 D42 -1.08973 -0.00000 0.00000 0.00000 0.00000 -1.08973 D43 -2.18462 0.00000 0.00000 0.00000 0.00000 -2.18462 D44 1.00725 0.00000 0.00000 0.00000 0.00000 1.00725 D45 0.12833 -0.00000 0.00000 -0.00000 -0.00000 0.12833 D46 -3.01560 -0.00000 0.00000 0.00000 0.00000 -3.01560 D47 -1.90197 -0.00000 0.00000 -0.00000 -0.00000 -1.90197 D48 1.23729 -0.00000 0.00000 -0.00000 -0.00000 1.23729 D49 2.27566 0.00000 0.00000 -0.00000 -0.00000 2.27566 D50 -0.86827 0.00000 0.00000 -0.00000 -0.00000 -0.86827 D51 -3.11238 0.00000 0.00000 0.00000 0.00000 -3.11238 D52 -0.02168 0.00000 0.00000 0.00000 0.00000 -0.02167 D53 -0.01895 -0.00000 0.00000 0.00000 0.00000 -0.01895 D54 3.07176 0.00000 0.00000 0.00000 0.00000 3.07176 D55 0.04719 -0.00000 0.00000 -0.00000 -0.00000 0.04719 D56 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D57 -3.04529 -0.00000 0.00000 -0.00000 -0.00000 -3.04529 D58 0.05776 -0.00000 0.00000 -0.00000 -0.00000 0.05776 D59 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D60 -0.04482 0.00000 0.00000 -0.00000 -0.00000 -0.04482 D61 0.04972 -0.00000 0.00000 -0.00000 -0.00000 0.04972 D62 -3.13737 -0.00000 0.00000 -0.00000 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D81 0.05994 0.00000 0.00000 -0.00003 -0.00003 0.05991 D82 -3.08158 -0.00000 0.00000 -0.00003 -0.00003 -3.08161 D83 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D84 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D85 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D86 -3.13522 -0.00000 0.00000 -0.00000 -0.00000 -3.13522 D87 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D88 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D89 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D90 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D91 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13672 -0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D96 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D102 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D106 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.743362D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175534 5.334783 7.729383 2 9 0 -0.348971 7.450376 1.363828 3 9 0 2.900845 10.173044 4.809035 4 8 0 2.668097 5.922897 5.013990 5 1 0 1.719951 5.726685 4.968419 6 7 0 5.257668 6.048881 1.670417 7 7 0 4.960437 8.129463 2.529991 8 7 0 4.756084 7.179934 3.487553 9 7 0 1.852000 7.721625 8.754062 10 7 0 -0.048347 9.149890 16.000767 11 6 0 5.257219 7.398443 1.466554 12 6 0 4.935079 5.951939 2.951550 13 6 0 4.374976 7.547545 4.837279 14 6 0 2.855618 7.325734 5.113567 15 6 0 1.976337 8.111335 4.076454 16 6 0 1.168962 7.414836 3.166859 17 6 0 0.429466 8.138131 2.238429 18 6 0 0.424204 9.536149 2.216678 19 6 0 1.249319 10.226078 3.095972 20 6 0 2.009761 9.506530 3.981997 21 6 0 2.499521 7.840909 6.461487 22 6 0 2.167815 7.118400 7.591692 23 6 0 1.760572 5.493352 9.362789 24 6 0 1.629995 6.843911 9.744474 25 6 0 1.271973 7.317828 11.095141 26 6 0 1.093067 6.424457 12.165042 27 6 0 0.753631 6.890826 13.428485 28 6 0 0.587580 8.269524 13.642105 29 6 0 0.766029 9.172184 12.579087 30 6 0 1.104975 8.695653 11.320554 31 6 0 0.236798 8.755032 14.943690 32 1 0 5.487599 7.853654 0.512936 33 1 0 4.821254 5.043599 3.524027 34 1 0 1.136075 6.333329 3.131281 35 1 0 -0.263466 10.037903 1.536409 36 1 0 2.498651 8.917890 6.585481 37 1 0 1.623074 4.614737 9.977091 38 1 0 1.220491 5.357367 12.024443 39 1 0 0.618143 6.195003 14.248475 40 1 0 0.638228 10.235926 12.744730 41 1 0 1.243027 9.386389 10.497667 42 1 0 4.626954 8.596006 4.974647 43 1 0 4.938774 6.937825 5.546482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167227 0.000000 3 F 5.697655 5.462937 0.000000 4 O 2.821676 4.975899 4.261447 0.000000 5 H 2.825609 4.499402 4.603262 0.969307 0.000000 6 N 6.835244 5.787278 5.693352 4.230985 4.847275 7 N 6.526837 5.478221 3.689470 4.036584 4.713812 8 N 5.296881 5.535786 3.761242 2.875733 3.677363 9 N 2.617566 7.715789 4.761593 4.229607 4.281158 10 N 9.376379 14.738341 11.618926 11.768679 11.685800 11 C 7.278634 5.607372 4.941973 4.633044 5.250724 12 C 5.551906 5.717285 5.040445 3.064916 3.802045 13 C 4.254189 5.864297 3.011163 2.363079 3.222093 14 C 3.356917 4.934112 2.863907 1.418813 1.966663 15 C 4.592691 3.633492 2.375297 2.479267 2.558884 16 C 5.114336 2.357181 3.647448 2.808057 2.529636 17 C 6.407659 1.357902 4.105679 4.197913 3.864358 18 C 7.149025 2.382352 3.641388 5.090737 4.874736 19 C 6.800818 3.641342 2.380112 4.920273 4.896129 20 C 5.610156 4.079975 1.386457 3.786931 3.917173 21 C 2.827223 5.852568 2.886263 2.408824 2.703132 22 C 1.788940 6.725378 4.196589 2.885144 3.003167 23 C 1.692735 8.500793 6.628455 4.463200 4.400747 24 C 2.575979 8.632457 6.087425 4.929847 4.905811 25 C 4.009641 9.866280 7.093702 6.393386 6.345797 26 C 4.694059 10.945236 8.451675 7.339606 7.257496 27 C 6.076417 12.127851 9.469868 8.683650 8.594284 28 C 6.789298 12.341159 9.327256 9.180390 9.109397 29 C 6.342868 11.401310 8.119905 8.450231 8.408549 30 C 5.033691 10.139086 6.914312 7.064295 7.038649 31 C 8.216022 13.654959 10.574457 10.608070 10.529799 32 H 8.330161 5.912038 5.525155 5.651274 6.210515 33 H 4.976911 6.098381 5.625871 2.762108 3.488689 34 H 4.818726 2.564574 4.546722 2.461736 2.020892 35 H 8.149907 2.594685 4.554252 6.133588 5.856554 36 H 3.775125 6.126027 2.211997 3.386484 3.661291 37 H 2.424019 9.279984 7.696511 5.237912 5.131531 38 H 4.400018 10.976913 8.836088 7.180657 7.083314 39 H 6.757514 12.981733 10.494692 9.463194 9.356962 40 H 7.179012 11.758349 8.252190 9.082231 9.053971 41 H 4.994845 9.471516 5.977266 6.640580 6.647817 42 H 4.922764 6.253823 2.343913 3.314239 4.084569 43 H 3.869147 6.761475 3.894050 2.543541 3.487383 6 7 8 9 10 6 N 0.000000 7 N 2.270690 0.000000 8 N 2.198374 1.363925 0.000000 9 N 8.035837 6.969059 6.038481 0.000000 10 N 15.592594 14.408019 13.547835 7.626663 0.000000 11 C 1.364873 1.324148 2.093638 8.050326 15.571126 12 C 1.324675 2.218100 1.351780 6.804874 14.329811 13 C 3.613054 2.450505 1.449877 4.662285 12.114320 14 C 4.388106 3.427989 2.505384 3.796997 11.414539 15 C 4.561783 3.361061 2.990202 4.695461 12.139489 16 C 4.563189 3.910445 3.609082 5.637154 13.007746 17 C 5.291421 4.540350 4.604137 6.682107 13.807749 18 C 5.985133 4.759658 5.092353 6.933145 13.797595 19 C 5.962218 4.299829 4.661516 6.216871 13.014447 20 C 5.277087 3.565267 3.633155 5.097389 12.198927 21 C 5.811462 4.647154 3.791207 2.385249 9.960066 22 C 6.764063 5.868714 4.852513 1.347117 8.930335 23 C 8.468227 7.992205 6.807059 2.311732 7.791355 24 C 8.887208 8.049426 7.002457 1.341858 6.875724 25 C 10.311228 9.360840 8.368599 2.445431 5.400450 26 C 11.296996 10.521303 9.449194 3.727386 4.841859 27 C 12.619326 11.747707 10.720324 4.873076 3.516131 28 C 13.040793 11.942385 11.030800 5.078573 2.596678 29 C 12.203643 10.939134 10.126480 4.232525 3.517329 30 C 10.833992 9.615569 8.774047 2.844935 4.841578 31 C 14.446874 13.296768 12.415634 6.479838 1.163887 32 H 2.156348 2.102969 3.136456 9.008394 16.498480 33 H 2.153351 3.245002 2.137639 6.583430 14.008700 34 H 4.382074 4.267715 3.734721 5.835716 13.227228 35 H 6.812722 5.649647 6.096789 7.869870 14.493188 36 H 6.324653 4.809262 4.208759 2.559679 9.756467 37 H 9.179753 8.885415 7.649189 3.346784 7.723079 38 H 11.134758 10.574325 9.418103 4.084594 5.639534 39 H 13.407239 12.645968 11.571088 5.834513 3.499442 40 H 12.708697 11.289800 10.582588 4.870357 3.500376 41 H 10.255566 8.881603 8.145656 2.486452 5.657534 42 H 4.219429 2.511020 2.057519 4.769579 11.989184 43 H 3.989460 3.243407 2.081149 4.520077 11.792230 11 12 13 14 15 11 C 0.000000 12 C 2.097943 0.000000 13 C 3.487460 2.532913 0.000000 14 C 4.367343 3.299361 1.560123 0.000000 15 C 4.252527 3.831782 2.578795 1.570320 0.000000 16 C 4.427771 4.045993 3.617519 2.577289 1.401545 17 C 4.944707 5.058510 4.761288 3.848716 2.402470 18 C 5.337651 5.808149 5.141079 4.380602 2.810335 19 C 5.168539 5.645702 4.469499 3.881092 2.441728 20 C 4.617085 4.717460 3.188004 2.598422 1.398789 21 C 5.722765 4.671168 2.498288 1.486304 2.456672 22 C 6.865869 5.527141 3.555631 2.580148 3.657797 23 C 8.843441 7.168806 5.615608 4.755274 5.903026 24 C 9.054735 7.606773 5.666619 4.814520 5.818313 25 C 10.421055 9.033386 6.988722 6.187667 7.098433 26 C 11.521565 9.993636 8.107303 7.324083 8.309692 27 C 12.791708 11.319548 9.346349 8.587512 9.510265 28 C 13.069367 11.771147 9.612001 8.875286 9.667230 29 C 12.116325 10.974535 8.694799 7.969300 8.653612 30 C 10.771500 9.604055 7.351456 6.593035 7.319677 31 C 14.445698 13.181145 10.987360 10.272898 11.024389 32 H 1.081516 3.141439 4.475665 5.326521 5.009393 33 H 3.157301 1.079707 2.862436 3.405657 4.220157 34 H 4.570516 3.822328 3.856842 2.805557 2.181902 35 H 6.119608 6.761848 6.213917 5.466315 3.896179 36 H 6.010144 5.285688 2.907687 2.197480 2.686737 37 H 9.663606 7.881352 6.526254 5.702853 6.867933 38 H 11.486087 9.821866 8.148802 7.369418 8.445482 39 H 13.650890 12.096095 10.223197 9.472665 10.439685 40 H 12.513339 11.520497 9.149779 8.462901 9.024602 41 H 10.081006 9.075823 6.725358 5.986258 6.587524 42 H 3.760069 3.343495 1.087030 2.184152 2.840321 43 H 4.118178 2.775906 1.092060 2.162737 3.509151 16 17 18 19 20 16 C 0.000000 17 C 1.389961 0.000000 18 C 2.440795 1.398198 0.000000 19 C 2.813283 2.401471 1.389236 0.000000 20 C 2.397203 2.722110 2.373020 1.371518 0.000000 21 C 3.578618 4.712504 5.019880 4.310305 3.026885 22 C 4.545847 5.720064 6.146256 5.541912 4.331055 23 C 6.513958 7.715128 8.318473 7.869756 6.717188 24 C 6.618423 7.710835 8.085159 7.469038 6.359237 25 C 7.929545 8.934432 9.190581 8.511470 7.478741 26 C 9.052840 10.095281 10.445093 9.834875 8.792140 27 C 10.283388 11.264023 11.524360 10.868782 9.882100 28 C 10.526123 11.405529 11.496583 10.746483 9.842279 29 C 9.583354 10.397680 10.374432 9.553728 8.693020 30 C 8.253928 9.124261 9.167903 8.367005 7.438452 31 C 11.889441 12.721688 12.752337 11.981552 11.129549 32 H 5.087877 5.351911 5.601026 5.501226 5.182831 33 H 4.369161 5.524191 6.420765 6.308727 5.294524 34 H 1.082591 2.133960 3.406070 3.894555 3.399449 35 H 3.404511 2.140589 1.089684 2.180863 3.380950 36 H 3.964117 4.877132 4.875656 3.930503 2.713602 37 H 7.377401 8.586379 9.267233 8.886880 7.747278 38 H 9.093549 10.204139 10.690583 10.169698 9.084021 39 H 11.162151 12.167685 12.488595 11.875447 10.876735 40 H 9.998792 10.715722 10.553454 9.668095 8.899360 41 H 7.591657 8.392559 8.322720 7.449174 6.561727 42 H 4.076882 5.031445 5.114037 4.194636 2.943485 43 H 4.483484 5.719948 6.182251 5.516311 4.198211 21 22 23 24 25 21 C 0.000000 22 C 1.381814 0.000000 23 C 3.804552 2.437912 0.000000 24 C 3.539503 2.235859 1.409519 0.000000 25 C 4.821953 3.621666 2.562906 1.475493 0.000000 26 C 6.042763 4.748913 3.027399 2.514634 1.405279 27 C 7.244988 6.009980 4.415512 3.787104 2.428066 28 C 7.443151 6.358437 5.234079 4.279080 2.803772 29 C 6.496330 5.572893 4.986732 3.768597 2.428314 30 C 5.126975 4.185901 3.810168 2.487694 1.406093 31 C 8.826285 7.775556 6.641303 5.711850 4.236564 32 H 6.656878 7.853046 9.888460 10.055942 11.403581 33 H 4.673762 5.281234 6.607661 7.219363 8.665522 34 H 3.901546 4.645007 6.318801 6.651238 8.025633 35 H 6.059478 7.148501 9.273720 9.008835 10.056129 36 H 1.084096 2.088079 4.470532 3.877524 4.939836 37 H 4.851372 3.500743 1.080851 2.241289 2.946186 38 H 6.224980 4.862915 2.719298 2.752411 2.170176 39 H 8.178371 6.896876 5.066299 4.661647 3.410534 40 H 6.977081 6.213888 5.932048 4.635829 3.411462 41 H 4.500892 3.800487 4.087975 2.679784 2.153313 42 H 2.703116 3.883246 6.090845 5.899393 7.095779 43 H 2.757309 3.448725 5.172202 5.346025 6.661641 26 27 28 29 30 26 C 0.000000 27 C 1.388886 0.000000 28 C 2.416920 1.404996 0.000000 29 C 2.797926 2.434384 1.405932 0.000000 30 C 2.423145 2.797180 2.416378 1.387758 0.000000 31 C 3.726347 2.457281 1.432792 2.458750 3.726174 32 H 12.534994 13.789448 14.019921 13.023967 11.692773 33 H 9.511744 10.865362 11.432675 10.746355 9.377315 34 H 9.034323 10.319374 10.701734 9.872035 8.523246 35 H 11.307741 12.343421 12.263740 11.124301 9.970143 36 H 6.270916 7.347162 7.339517 6.244194 4.940915 37 H 2.888447 4.224764 5.278451 5.317446 4.327493 38 H 1.083829 2.130913 3.390880 3.881623 3.413643 39 H 2.149161 1.083932 2.161540 3.416479 3.881105 40 H 3.882037 3.416216 2.162078 1.084121 2.149087 41 H 3.402304 3.880341 3.400660 2.146094 1.083199 42 H 8.300949 9.453975 9.568069 8.547878 7.258429 43 H 7.671920 8.924327 9.286841 8.477128 7.150376 31 32 33 34 35 31 C 0.000000 32 H 15.382784 0.000000 33 H 12.853041 4.172181 0.000000 34 H 12.091582 5.301215 3.924054 0.000000 35 H 13.477804 6.236440 7.399194 4.269215 0.000000 36 H 8.660379 6.851438 5.456840 4.524165 5.863177 37 H 6.612935 10.723589 7.214867 7.075016 10.208569 38 H 4.586261 12.528146 9.236937 8.946953 11.580518 39 H 2.680018 14.667233 11.576080 11.130112 13.309460 40 H 2.681346 13.371926 11.378898 10.387325 11.246276 41 H 4.601982 10.957213 8.960758 7.974726 9.110331 42 H 10.894061 4.604201 3.842089 4.550159 6.149533 43 H 10.663881 5.145535 2.773486 4.545232 7.263227 36 37 38 39 40 36 H 0.000000 37 H 5.548584 0.000000 38 H 6.625204 2.214774 0.000000 39 H 8.346969 4.663887 2.451688 0.000000 40 H 6.567705 6.342517 4.965701 4.311694 0.000000 41 H 4.135370 4.814988 4.308663 4.964271 2.477254 42 H 2.688506 7.063869 8.473039 10.384568 8.886701 43 H 3.309739 6.001742 7.634623 9.743938 9.010380 41 42 43 41 H 0.000000 42 H 6.525290 0.000000 43 H 6.645920 1.781514 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100065 0.0578079 0.0546159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7494754780 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.000027 -0.000015 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 2319 2141. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 104. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2682 590. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271581 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001201 -0.000000117 -0.000000694 2 9 -0.000000638 0.000002689 0.000000213 3 9 0.000001337 0.000000013 0.000000480 4 8 -0.000001256 0.000000204 -0.000000379 5 1 -0.000001197 0.000000676 -0.000000373 6 7 -0.000001411 -0.000000651 -0.000000626 7 7 -0.000000096 -0.000000771 -0.000000117 8 7 -0.000000624 -0.000000763 -0.000000170 9 7 0.000000326 -0.000000039 -0.000000035 10 7 0.000001788 -0.000000689 0.000000585 11 6 -0.000000607 -0.000000629 -0.000000462 12 6 -0.000001314 -0.000000716 -0.000000698 13 6 -0.000000218 -0.000000839 -0.000000308 14 6 -0.000000309 -0.000000038 0.000000016 15 6 -0.000000101 0.000000969 -0.000000068 16 6 -0.000000376 0.000001468 0.000000112 17 6 -0.000000123 0.000002079 0.000000246 18 6 0.000000860 0.000002378 0.000000760 19 6 0.000001206 0.000000692 0.000000679 20 6 0.000000639 0.000000831 0.000000373 21 6 0.000000082 -0.000000084 0.000000054 22 6 -0.000000152 -0.000000255 -0.000000309 23 6 -0.000000984 -0.000000413 -0.000000289 24 6 -0.000000247 -0.000000231 -0.000000097 25 6 0.000000219 -0.000000355 0.000000177 26 6 -0.000000168 -0.000000565 -0.000000151 27 6 0.000000211 -0.000000592 0.000000063 28 6 0.000001044 -0.000000533 0.000000325 29 6 0.000001459 -0.000000405 0.000000478 30 6 0.000001079 -0.000000323 0.000000334 31 6 0.000001461 -0.000000660 0.000000398 32 1 -0.000000459 -0.000000534 -0.000000268 33 1 -0.000001820 -0.000000779 -0.000000802 34 1 -0.000001093 0.000001439 -0.000000140 35 1 0.000000917 0.000002544 0.000000769 36 1 0.000000748 -0.000000184 0.000000237 37 1 -0.000001472 -0.000000502 -0.000000506 38 1 -0.000000792 -0.000000603 -0.000000410 39 1 -0.000000093 -0.000000691 -0.000000168 40 1 0.000002099 -0.000000406 0.000000719 41 1 0.000001383 -0.000000256 0.000000463 42 1 0.000000406 -0.000001053 0.000000000 43 1 -0.000000511 -0.000001307 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002689 RMS 0.000000833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000064 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 28 DE= -1.05D-11 DEPred=-2.74D-12 R= 3.81D+00 Trust test= 3.81D+00 RLast= 6.30D-05 DXMaxT set to 6.92D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00048 0.00252 0.00499 0.00673 0.00959 Eigenvalues --- 0.01188 0.01480 0.01500 0.01589 0.01735 Eigenvalues --- 0.01759 0.01772 0.01937 0.01981 0.02017 Eigenvalues --- 0.02018 0.02083 0.02088 0.02108 0.02127 Eigenvalues --- 0.02130 0.02155 0.02160 0.02166 0.02241 Eigenvalues --- 0.02287 0.02355 0.02371 0.02417 0.02425 Eigenvalues --- 0.02532 0.03897 0.04720 0.04913 0.05474 Eigenvalues --- 0.05684 0.06490 0.06850 0.07155 0.07509 Eigenvalues --- 0.07738 0.08274 0.09388 0.11124 0.12856 Eigenvalues --- 0.14940 0.15301 0.15800 0.15981 0.15988 Eigenvalues --- 0.16002 0.16004 0.16008 0.16047 0.16163 Eigenvalues --- 0.16214 0.17460 0.18663 0.19943 0.22046 Eigenvalues --- 0.22650 0.22883 0.23059 0.23521 0.23782 Eigenvalues --- 0.23963 0.24188 0.24219 0.24763 0.24953 Eigenvalues --- 0.24973 0.25104 0.25249 0.25555 0.25787 Eigenvalues --- 0.26568 0.28195 0.31289 0.33160 0.33573 Eigenvalues --- 0.34424 0.34643 0.35020 0.35094 0.35293 Eigenvalues --- 0.35387 0.35408 0.35499 0.35576 0.35719 Eigenvalues --- 0.35920 0.35981 0.36259 0.36656 0.38703 Eigenvalues --- 0.39135 0.39612 0.40615 0.41366 0.41897 Eigenvalues --- 0.42448 0.42889 0.44137 0.44842 0.44994 Eigenvalues --- 0.45444 0.45940 0.46123 0.46315 0.47917 Eigenvalues --- 0.48290 0.49416 0.50547 0.50724 0.51392 Eigenvalues --- 0.52169 0.53050 0.53762 0.54350 0.55425 Eigenvalues --- 0.58856 0.64807 1.25810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.51950089D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12807 0.87193 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38061 -0.00000 -0.00000 0.00000 0.00000 3.38061 R2 3.19881 0.00000 0.00000 -0.00000 0.00000 3.19881 R3 2.56606 0.00000 0.00000 -0.00000 0.00000 2.56606 R4 2.62002 0.00000 -0.00000 0.00000 -0.00000 2.62002 R5 1.83173 -0.00000 0.00000 -0.00000 -0.00000 1.83173 R6 2.68117 -0.00000 0.00000 -0.00000 -0.00000 2.68117 R7 2.57924 -0.00000 -0.00000 0.00000 -0.00000 2.57924 R8 2.50327 0.00000 0.00000 -0.00000 -0.00000 2.50327 R9 2.57744 -0.00000 -0.00000 0.00000 -0.00000 2.57744 R10 2.50228 0.00000 0.00000 -0.00000 0.00000 2.50228 R11 2.55449 -0.00000 -0.00000 0.00000 0.00000 2.55449 R12 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R13 2.54568 0.00000 -0.00000 0.00000 0.00000 2.54568 R14 2.53574 0.00000 0.00000 -0.00000 -0.00000 2.53574 R15 2.19943 0.00000 -0.00000 0.00000 0.00000 2.19943 R16 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R17 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R18 2.94821 0.00000 0.00000 -0.00000 0.00000 2.94821 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R21 2.96748 0.00000 -0.00000 0.00000 0.00000 2.96748 R22 2.80871 -0.00000 -0.00000 0.00000 0.00000 2.80871 R23 2.64854 -0.00000 0.00000 -0.00000 -0.00000 2.64854 R24 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R25 2.62665 0.00000 0.00000 -0.00000 0.00000 2.62665 R26 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R27 2.64221 -0.00000 -0.00000 0.00000 0.00000 2.64221 R28 2.62527 -0.00000 0.00000 -0.00000 -0.00000 2.62527 R29 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R30 2.59179 -0.00000 0.00000 -0.00000 -0.00000 2.59179 R31 2.61125 -0.00000 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1.78552 0.00000 0.00000 -0.00000 0.00000 1.78552 A5 1.91156 -0.00000 -0.00000 0.00000 -0.00000 1.91156 A6 2.11348 0.00000 0.00000 -0.00000 0.00000 2.11348 A7 2.25785 0.00000 -0.00000 0.00000 0.00000 2.25785 A8 1.96357 0.00000 -0.00000 -0.00000 -0.00000 1.96357 A9 2.01086 -0.00000 -0.00000 -0.00000 -0.00000 2.01085 A10 2.15054 0.00000 -0.00000 0.00000 0.00000 2.15054 A11 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A12 1.92756 0.00000 0.00000 -0.00000 0.00000 1.92756 A13 2.21433 -0.00000 -0.00000 0.00000 0.00000 2.21433 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.96579 0.00000 0.00000 -0.00000 0.00000 1.96579 A16 1.87681 -0.00000 0.00000 -0.00000 0.00000 1.87681 A17 1.90423 -0.00000 -0.00000 0.00000 -0.00000 1.90423 A18 1.91824 -0.00000 -0.00000 -0.00000 -0.00000 1.91824 A19 1.88430 -0.00000 0.00000 -0.00000 -0.00000 1.88430 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83057 -0.00000 0.00000 -0.00000 -0.00000 1.83057 A22 1.95443 0.00000 -0.00000 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-0.00000 -0.00349 D95 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D96 3.14106 -0.00000 -0.00000 0.00000 0.00000 3.14106 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00191 -0.00000 -0.00000 0.00000 -0.00000 -0.00192 D99 0.00102 -0.00000 0.00000 -0.00000 0.00000 0.00102 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D102 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D103 0.00040 0.00000 0.00000 -0.00000 0.00000 0.00040 D104 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D105 -3.14069 0.00000 0.00000 -0.00000 0.00000 -3.14069 D106 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.386782D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175522 5.334784 7.729381 2 9 0 -0.348965 7.450387 1.363819 3 9 0 2.900850 10.173044 4.809036 4 8 0 2.668088 5.922898 5.013989 5 1 0 1.719941 5.726689 4.968416 6 7 0 5.257668 6.048873 1.670422 7 7 0 4.960441 8.129456 2.529995 8 7 0 4.756083 7.179928 3.487557 9 7 0 1.851996 7.721626 8.754062 10 7 0 -0.048338 9.149887 16.000772 11 6 0 5.257223 7.398435 1.466558 12 6 0 4.935075 5.951932 2.951554 13 6 0 4.374972 7.547541 4.837282 14 6 0 2.855613 7.325734 5.113566 15 6 0 1.976337 8.111338 4.076452 16 6 0 1.168963 7.414842 3.166854 17 6 0 0.429472 8.138139 2.238422 18 6 0 0.424214 9.536158 2.216671 19 6 0 1.249329 10.226084 3.095968 20 6 0 2.009766 9.506534 3.981996 21 6 0 2.499516 7.840910 6.461487 22 6 0 2.167808 7.118401 7.591690 23 6 0 1.760562 5.493353 9.362787 24 6 0 1.629990 6.843912 9.744473 25 6 0 1.271972 7.317829 11.095142 26 6 0 1.093096 6.424458 12.165049 27 6 0 0.753663 6.890826 13.428493 28 6 0 0.587584 8.269522 13.642107 29 6 0 0.766003 9.172180 12.579083 30 6 0 1.104946 8.695650 11.320549 31 6 0 0.236804 8.755029 14.943694 32 1 0 5.487606 7.853645 0.512941 33 1 0 4.821246 5.043593 3.524032 34 1 0 1.136072 6.333336 3.131276 35 1 0 -0.263451 10.037914 1.536400 36 1 0 2.498649 8.917891 6.585480 37 1 0 1.623062 4.614738 9.977089 38 1 0 1.220546 5.357371 12.024454 39 1 0 0.618200 6.195005 14.248488 40 1 0 0.638180 10.235921 12.744722 41 1 0 1.242974 9.386386 10.497657 42 1 0 4.626953 8.596001 4.974651 43 1 0 4.938767 6.937819 5.546485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167230 0.000000 3 F 5.697655 5.462937 0.000000 4 O 2.821675 4.975899 4.261447 0.000000 5 H 2.825610 4.499403 4.603262 0.969307 0.000000 6 N 6.835241 5.787277 5.693354 4.230985 4.847275 7 N 6.526835 5.478220 3.689472 4.036584 4.713812 8 N 5.296878 5.535786 3.761243 2.875733 3.677363 9 N 2.617567 7.715794 4.761594 4.229607 4.281160 10 N 9.376378 14.738353 11.618929 11.768679 11.685802 11 C 7.278632 5.607370 4.941975 4.633044 5.250724 12 C 5.551903 5.717285 5.040446 3.064916 3.802045 13 C 4.254187 5.864296 3.011164 2.363079 3.222093 14 C 3.356917 4.934112 2.863907 1.418813 1.966663 15 C 4.592692 3.633492 2.375297 2.479267 2.558884 16 C 5.114338 2.357181 3.647448 2.808057 2.529637 17 C 6.407661 1.357902 4.105679 4.197913 3.864359 18 C 7.149027 2.382352 3.641388 5.090737 4.874737 19 C 6.800820 3.641342 2.380112 4.920273 4.896129 20 C 5.610157 4.079975 1.386457 3.786931 3.917173 21 C 2.827223 5.852569 2.886263 2.408824 2.703132 22 C 1.788941 6.725380 4.196589 2.885143 3.003168 23 C 1.692735 8.500798 6.628455 4.463200 4.400749 24 C 2.575979 8.632464 6.087425 4.929847 4.905813 25 C 4.009640 9.866288 7.093703 6.393386 6.345800 26 C 4.694059 10.945256 8.451674 7.339606 7.257503 27 C 6.076416 12.127871 9.469868 8.683650 8.594290 28 C 6.789298 12.341169 9.327258 9.180390 9.109399 29 C 6.342867 11.401310 8.119909 8.450231 8.408547 30 C 5.033691 10.139083 6.914316 7.064295 7.038646 31 C 8.216022 13.654970 10.574459 10.608069 10.529801 32 H 8.330159 5.912036 5.525156 5.651274 6.210514 33 H 4.976908 6.098382 5.625872 2.762108 3.488690 34 H 4.818727 2.564574 4.546722 2.461736 2.020893 35 H 8.149910 2.594685 4.554252 6.133588 5.856555 36 H 3.775125 6.126028 2.211997 3.386484 3.661290 37 H 2.424020 9.279990 7.696511 5.237912 5.131533 38 H 4.400017 10.976940 8.836085 7.180656 7.083323 39 H 6.757513 12.981759 10.494690 9.463194 9.356970 40 H 7.179012 11.758342 8.252196 9.082231 9.053967 41 H 4.994845 9.471502 5.977272 6.640580 6.647810 42 H 4.922762 6.253823 2.343913 3.314239 4.084569 43 H 3.869144 6.761475 3.894050 2.543541 3.487383 6 7 8 9 10 6 N 0.000000 7 N 2.270690 0.000000 8 N 2.198374 1.363925 0.000000 9 N 8.035836 6.969058 6.038480 0.000000 10 N 15.592591 14.408018 13.547832 7.626664 0.000000 11 C 1.364873 1.324148 2.093638 8.050325 15.571125 12 C 1.324675 2.218100 1.351780 6.804872 14.329808 13 C 3.613054 2.450505 1.449877 4.662283 12.114317 14 C 4.388107 3.427989 2.505385 3.796997 11.414539 15 C 4.561784 3.361061 2.990202 4.695463 12.139493 16 C 4.563189 3.910444 3.609081 5.637157 13.007753 17 C 5.291421 4.540349 4.604136 6.682112 13.807759 18 C 5.985133 4.759657 5.092353 6.933150 13.797606 19 C 5.962218 4.299829 4.661516 6.216875 13.014457 20 C 5.277087 3.565267 3.633156 5.097392 12.198933 21 C 5.811462 4.647154 3.791207 2.385249 9.960067 22 C 6.764062 5.868713 4.852511 1.347117 8.930335 23 C 8.468224 7.992203 6.807056 2.311732 7.791354 24 C 8.887206 8.049424 7.002454 1.341858 6.875724 25 C 10.311225 9.360838 8.368596 2.445431 5.400450 26 C 11.296986 10.521294 9.449184 3.727386 4.841859 27 C 12.619317 11.747700 10.720315 4.873076 3.516131 28 C 13.040790 11.942384 11.030797 5.078574 2.596678 29 C 12.203646 10.939139 10.126483 4.232526 3.517329 30 C 10.833996 9.615574 8.774052 2.844936 4.841578 31 C 14.446871 13.296767 12.415631 6.479839 1.163887 32 H 2.156348 2.102969 3.136456 9.008394 16.498479 33 H 2.153351 3.245001 2.137639 6.583428 14.008695 34 H 4.382073 4.267714 3.734720 5.835719 13.227234 35 H 6.812721 5.649645 6.096788 7.869876 14.493202 36 H 6.324653 4.809263 4.208759 2.559679 9.756468 37 H 9.179750 8.885413 7.649186 3.346784 7.723076 38 H 11.134743 10.574310 9.418087 4.084593 5.639534 39 H 13.407227 12.645957 11.571075 5.834513 3.499442 40 H 12.708704 11.289809 10.582596 4.870359 3.500376 41 H 10.255575 8.881614 8.145667 2.486454 5.657534 42 H 4.219429 2.511020 2.057519 4.769577 11.989182 43 H 3.989460 3.243407 2.081149 4.520073 11.792225 11 12 13 14 15 11 C 0.000000 12 C 2.097943 0.000000 13 C 3.487460 2.532913 0.000000 14 C 4.367343 3.299362 1.560123 0.000000 15 C 4.252527 3.831782 2.578795 1.570321 0.000000 16 C 4.427770 4.045993 3.617518 2.577289 1.401545 17 C 4.944706 5.058510 4.761287 3.848716 2.402470 18 C 5.337650 5.808149 5.141079 4.380602 2.810335 19 C 5.168539 5.645702 4.469498 3.881092 2.441728 20 C 4.617086 4.717460 3.188004 2.598422 1.398789 21 C 5.722765 4.671168 2.498288 1.486304 2.456672 22 C 6.865868 5.527140 3.555629 2.580148 3.657798 23 C 8.843438 7.168802 5.615605 4.755274 5.903028 24 C 9.054733 7.606770 5.666616 4.814520 5.818315 25 C 10.421053 9.033383 6.988718 6.187667 7.098436 26 C 11.521557 9.993626 8.107292 7.324081 8.309698 27 C 12.791700 11.319539 9.346339 8.587511 9.510271 28 C 13.069365 11.771143 9.611998 8.875286 9.667234 29 C 12.116329 10.974537 8.694803 7.969302 8.653614 30 C 10.771504 9.604059 7.351461 6.593037 7.319678 31 C 14.445696 13.181142 10.987357 10.272899 11.024394 32 H 1.081516 3.141439 4.475665 5.326521 5.009393 33 H 3.157301 1.079707 2.862436 3.405657 4.220158 34 H 4.570515 3.822328 3.856842 2.805557 2.181902 35 H 6.119606 6.761848 6.213917 5.466315 3.896179 36 H 6.010145 5.285688 2.907687 2.197480 2.686738 37 H 9.663603 7.881349 6.526251 5.702853 6.867935 38 H 11.486073 9.821850 8.148785 7.369415 8.445490 39 H 13.650879 12.096082 10.223183 9.472663 10.439693 40 H 12.513348 11.520503 9.149788 8.462904 9.024601 41 H 10.081016 9.075833 6.725370 5.986261 6.587522 42 H 3.760069 3.343495 1.087029 2.184152 2.840321 43 H 4.118178 2.775906 1.092060 2.162737 3.509151 16 17 18 19 20 16 C 0.000000 17 C 1.389961 0.000000 18 C 2.440795 1.398198 0.000000 19 C 2.813283 2.401471 1.389236 0.000000 20 C 2.397203 2.722110 2.373020 1.371518 0.000000 21 C 3.578619 4.712505 5.019881 4.310306 3.026885 22 C 4.545850 5.720067 6.146259 5.541914 4.331056 23 C 6.513962 7.715133 8.318478 7.869759 6.717190 24 C 6.618427 7.710841 8.085165 7.469043 6.359240 25 C 7.929550 8.934439 9.190589 8.511477 7.478744 26 C 9.052852 10.095297 10.445109 9.834886 8.792146 27 C 10.283399 11.264039 11.524377 10.868794 9.882107 28 C 10.526130 11.405538 11.496593 10.746492 9.842284 29 C 9.583354 10.397681 10.374434 9.553731 8.693023 30 C 8.253927 9.124260 9.167903 8.367006 7.438454 31 C 11.889448 12.721698 12.752349 11.981561 11.129554 32 H 5.087876 5.351910 5.601025 5.501226 5.182832 33 H 4.369162 5.524191 6.420765 6.308727 5.294524 34 H 1.082591 2.133960 3.406070 3.894555 3.399449 35 H 3.404511 2.140589 1.089684 2.180863 3.380950 36 H 3.964117 4.877132 4.875657 3.930504 2.713603 37 H 7.377404 8.586383 9.267238 8.886883 7.747280 38 H 9.093565 10.204161 10.690604 10.169712 9.084028 39 H 11.162166 12.167706 12.488617 11.875462 10.876743 40 H 9.998789 10.715717 10.553450 9.668094 8.899361 41 H 7.591649 8.392548 8.322711 7.449169 6.561726 42 H 4.076882 5.031445 5.114036 4.194635 2.943485 43 H 4.483484 5.719948 6.182251 5.516310 4.198211 21 22 23 24 25 21 C 0.000000 22 C 1.381814 0.000000 23 C 3.804552 2.437912 0.000000 24 C 3.539503 2.235859 1.409519 0.000000 25 C 4.821954 3.621666 2.562906 1.475493 0.000000 26 C 6.042762 4.748912 3.027398 2.514634 1.405279 27 C 7.244987 6.009980 4.415512 3.787104 2.428066 28 C 7.443151 6.358437 5.234078 4.279080 2.803772 29 C 6.496332 5.572894 4.986730 3.768597 2.428314 30 C 5.126977 4.185902 3.810167 2.487694 1.406093 31 C 8.826285 7.775556 6.641302 5.711850 4.236563 32 H 6.656879 7.853046 9.888458 10.055940 11.403580 33 H 4.673762 5.281232 6.607657 7.219359 8.665518 34 H 3.901546 4.645009 6.318804 6.651242 8.025637 35 H 6.059480 7.148505 9.273726 9.008842 10.056139 36 H 1.084096 2.088079 4.470532 3.877524 4.939836 37 H 4.851373 3.500744 1.080851 2.241289 2.946185 38 H 6.224977 4.862914 2.719298 2.752411 2.170176 39 H 8.178370 6.896876 5.066298 4.661646 3.410534 40 H 6.977084 6.213890 5.932047 4.635829 3.411461 41 H 4.500896 3.800488 4.087974 2.679784 2.153313 42 H 2.703116 3.883245 6.090842 5.899390 7.095776 43 H 2.757308 3.448723 5.172197 5.346019 6.661635 26 27 28 29 30 26 C 0.000000 27 C 1.388886 0.000000 28 C 2.416920 1.404996 0.000000 29 C 2.797926 2.434384 1.405932 0.000000 30 C 2.423145 2.797180 2.416378 1.387758 0.000000 31 C 3.726347 2.457281 1.432791 2.458750 3.726174 32 H 12.534987 13.789442 14.019920 13.023972 11.692778 33 H 9.511733 10.865351 11.432671 10.746357 9.377318 34 H 9.034335 10.319385 10.701740 9.872034 8.523244 35 H 11.307761 12.343442 12.263752 11.124303 9.970143 36 H 6.270914 7.347162 7.339518 6.244197 4.940918 37 H 2.888446 4.224763 5.278448 5.317443 4.327490 38 H 1.083829 2.130913 3.390880 3.881623 3.413643 39 H 2.149161 1.083932 2.161540 3.416479 3.881105 40 H 3.882038 3.416216 2.162078 1.084121 2.149087 41 H 3.402304 3.880341 3.400660 2.146094 1.083199 42 H 8.300938 9.453964 9.568066 8.547883 7.258436 43 H 7.671903 8.924312 9.286836 8.477132 7.150382 31 32 33 34 35 31 C 0.000000 32 H 15.382783 0.000000 33 H 12.853036 4.172181 0.000000 34 H 12.091588 5.301214 3.924054 0.000000 35 H 13.477818 6.236438 7.399194 4.269215 0.000000 36 H 8.660381 6.851439 5.456840 4.524165 5.863178 37 H 6.612933 10.723587 7.214863 7.075019 10.208575 38 H 4.586261 12.528133 9.236920 8.946970 11.580545 39 H 2.680018 14.667223 11.576066 11.130127 13.309486 40 H 2.681346 13.371935 11.378904 10.387320 11.246272 41 H 4.601982 10.957223 8.960766 7.974717 9.110320 42 H 10.894059 4.604201 3.842089 4.550158 6.149532 43 H 10.663875 5.145535 2.773485 4.545232 7.263226 36 37 38 39 40 36 H 0.000000 37 H 5.548584 0.000000 38 H 6.625201 2.214775 0.000000 39 H 8.346968 4.663886 2.451688 0.000000 40 H 6.567710 6.342514 4.965701 4.311694 0.000000 41 H 4.135376 4.814985 4.308663 4.964271 2.477254 42 H 2.688506 7.063866 8.473020 10.384553 8.886713 43 H 3.309739 6.001738 7.634597 9.743917 9.010391 41 42 43 41 H 0.000000 42 H 6.525306 0.000000 43 H 6.645936 1.781514 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100066 0.0578078 0.0546158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7493992082 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= -0.000025 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2540. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2924 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2540. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2162 431. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271581 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001261 -0.000000143 -0.000000453 2 9 -0.000000612 0.000002701 0.000000224 3 9 0.000001388 0.000000072 0.000000548 4 8 -0.000001194 0.000000170 -0.000000398 5 1 -0.000001250 0.000000679 -0.000000368 6 7 -0.000001401 -0.000000659 -0.000000644 7 7 -0.000000101 -0.000000746 -0.000000128 8 7 -0.000000615 -0.000000734 -0.000000219 9 7 0.000000271 -0.000000153 0.000000135 10 7 0.000001788 -0.000000695 0.000000569 11 6 -0.000000629 -0.000000627 -0.000000389 12 6 -0.000001320 -0.000000731 -0.000000695 13 6 -0.000000218 -0.000000848 -0.000000303 14 6 -0.000000327 -0.000000049 -0.000000070 15 6 0.000000023 0.000000746 0.000000089 16 6 -0.000000422 0.000001460 0.000000048 17 6 -0.000000179 0.000002015 0.000000231 18 6 0.000000718 0.000002065 0.000000624 19 6 0.000001192 0.000001373 0.000000647 20 6 0.000000736 0.000000642 0.000000436 21 6 0.000000081 -0.000000092 0.000000084 22 6 -0.000000163 -0.000000272 -0.000000230 23 6 -0.000000955 -0.000000286 -0.000000427 24 6 -0.000000205 -0.000000311 -0.000000204 25 6 0.000000240 -0.000000404 0.000000097 26 6 -0.000000161 -0.000000526 -0.000000205 27 6 0.000000207 -0.000000572 0.000000020 28 6 0.000001042 -0.000000559 0.000000330 29 6 0.000001471 -0.000000413 0.000000491 30 6 0.000001086 -0.000000362 0.000000328 31 6 0.000001466 -0.000000652 0.000000413 32 1 -0.000000459 -0.000000538 -0.000000270 33 1 -0.000001825 -0.000000800 -0.000000796 34 1 -0.000001099 0.000001436 -0.000000147 35 1 0.000000907 0.000002579 0.000000757 36 1 0.000000741 -0.000000136 0.000000242 37 1 -0.000001450 -0.000000376 -0.000000601 38 1 -0.000000818 -0.000000579 -0.000000400 39 1 -0.000000112 -0.000000698 -0.000000164 40 1 0.000002116 -0.000000392 0.000000728 41 1 0.000001401 -0.000000248 0.000000475 42 1 0.000000411 -0.000001021 -0.000000003 43 1 -0.000000507 -0.000001317 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002701 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000018 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 29 DE= -4.09D-12 DEPred=-8.39D-12 R= 4.88D-01 Trust test= 4.88D-01 RLast= 5.45D-05 DXMaxT set to 6.92D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00251 0.00502 0.00683 0.00957 Eigenvalues --- 0.01192 0.01471 0.01498 0.01594 0.01735 Eigenvalues --- 0.01759 0.01768 0.01938 0.01979 0.02017 Eigenvalues --- 0.02019 0.02083 0.02088 0.02108 0.02127 Eigenvalues --- 0.02130 0.02151 0.02160 0.02166 0.02240 Eigenvalues --- 0.02288 0.02345 0.02374 0.02418 0.02426 Eigenvalues --- 0.02532 0.03928 0.04721 0.04914 0.05477 Eigenvalues --- 0.05689 0.06509 0.06840 0.07170 0.07589 Eigenvalues --- 0.07793 0.08275 0.09394 0.11516 0.12887 Eigenvalues --- 0.15034 0.15184 0.15808 0.15975 0.15982 Eigenvalues --- 0.16001 0.16004 0.16008 0.16051 0.16156 Eigenvalues --- 0.16226 0.17544 0.18688 0.19920 0.22046 Eigenvalues --- 0.22654 0.22912 0.23062 0.23479 0.23781 Eigenvalues --- 0.23964 0.24196 0.24233 0.24714 0.24947 Eigenvalues --- 0.24984 0.25088 0.25249 0.25570 0.25787 Eigenvalues --- 0.26569 0.28215 0.31231 0.33165 0.33570 Eigenvalues --- 0.34429 0.34718 0.35010 0.35074 0.35297 Eigenvalues --- 0.35387 0.35408 0.35497 0.35576 0.35708 Eigenvalues --- 0.35926 0.35986 0.36277 0.36856 0.38636 Eigenvalues --- 0.39149 0.39666 0.40595 0.41342 0.41908 Eigenvalues --- 0.42470 0.42774 0.44167 0.44857 0.45022 Eigenvalues --- 0.45636 0.45972 0.46123 0.46347 0.47729 Eigenvalues --- 0.48364 0.49676 0.50581 0.50745 0.51464 Eigenvalues --- 0.52240 0.53016 0.53527 0.54281 0.55452 Eigenvalues --- 0.58853 0.64873 1.25771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.77281505D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84978 0.15022 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38061 -0.00000 -0.00000 -0.00000 -0.00000 3.38061 R2 3.19881 -0.00000 -0.00000 0.00000 0.00000 3.19881 R3 2.56606 -0.00000 -0.00000 -0.00000 -0.00000 2.56606 R4 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R5 1.83173 -0.00000 0.00000 -0.00000 -0.00000 1.83173 R6 2.68117 -0.00000 0.00000 -0.00000 -0.00000 2.68117 R7 2.57924 -0.00000 0.00000 -0.00000 -0.00000 2.57924 R8 2.50327 0.00000 0.00000 0.00000 0.00000 2.50327 R9 2.57744 -0.00000 0.00000 -0.00000 -0.00000 2.57744 R10 2.50228 0.00000 -0.00000 0.00000 0.00000 2.50228 R11 2.55449 0.00000 -0.00000 0.00000 0.00000 2.55449 R12 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R13 2.54568 0.00000 -0.00000 0.00000 0.00000 2.54568 R14 2.53574 -0.00000 0.00000 0.00000 0.00000 2.53574 R15 2.19943 0.00000 -0.00000 0.00000 0.00000 2.19943 R16 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94821 0.00000 -0.00000 0.00000 0.00000 2.94821 R19 2.05419 0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06369 0.00000 0.00000 -0.00000 0.00000 2.06369 R21 2.96748 0.00000 -0.00000 0.00000 0.00000 2.96748 R22 2.80871 -0.00000 -0.00000 -0.00000 -0.00000 2.80871 R23 2.64854 -0.00000 0.00000 -0.00000 -0.00000 2.64854 R24 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R25 2.62665 0.00000 -0.00000 0.00000 0.00000 2.62665 R26 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R27 2.64221 -0.00000 -0.00000 -0.00000 -0.00000 2.64221 R28 2.62527 0.00000 0.00000 -0.00000 -0.00000 2.62527 R29 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R30 2.59179 0.00000 0.00000 -0.00000 -0.00000 2.59179 R31 2.61125 -0.00000 0.00000 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1.78552 0.00000 -0.00000 0.00000 0.00000 1.78552 A5 1.91156 -0.00000 0.00000 -0.00000 -0.00000 1.91156 A6 2.11348 0.00000 -0.00000 0.00000 0.00000 2.11348 A7 2.25785 0.00000 -0.00000 0.00000 0.00000 2.25785 A8 1.96357 -0.00000 0.00000 -0.00000 -0.00000 1.96357 A9 2.01085 -0.00000 0.00000 -0.00000 -0.00000 2.01085 A10 2.15054 0.00000 -0.00000 0.00000 0.00000 2.15054 A11 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A12 1.92756 0.00000 -0.00000 0.00000 0.00000 1.92757 A13 2.21433 0.00000 -0.00000 0.00000 0.00000 2.21433 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.96579 0.00000 -0.00000 0.00000 0.00000 1.96579 A16 1.87681 -0.00000 -0.00000 -0.00000 -0.00000 1.87681 A17 1.90423 0.00000 0.00000 0.00000 0.00000 1.90423 A18 1.91824 -0.00000 0.00000 -0.00000 -0.00000 1.91824 A19 1.88430 -0.00000 0.00000 -0.00000 -0.00000 1.88430 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83057 0.00000 0.00000 0.00000 0.00000 1.83057 A22 1.95443 0.00000 -0.00000 0.00000 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0.00000 2.10851 A60 2.06842 0.00000 -0.00000 0.00000 -0.00000 2.06842 A61 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A62 2.09805 -0.00000 -0.00000 -0.00000 -0.00000 2.09805 A63 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A64 2.09446 -0.00000 -0.00000 -0.00000 -0.00000 2.09446 A65 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A66 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A67 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A68 2.09380 0.00000 -0.00000 0.00000 0.00000 2.09380 A69 2.09935 0.00000 -0.00000 -0.00000 -0.00000 2.09935 A70 2.10699 0.00000 0.00000 -0.00000 0.00000 2.10699 A71 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A72 2.09567 0.00000 -0.00000 0.00000 0.00000 2.09567 A73 3.14204 -0.00000 -0.00000 -0.00000 -0.00000 3.14204 A74 3.14137 0.00000 -0.00000 0.00000 0.00000 3.14137 D1 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D2 3.08598 0.00000 0.00000 0.00000 0.00000 3.08598 D3 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D4 3.13772 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-0.00089 0.00000 0.00000 -0.00000 0.00000 -0.00089 D96 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00102 0.00000 -0.00000 -0.00000 -0.00000 0.00102 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D102 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D103 0.00040 -0.00000 -0.00000 0.00000 0.00000 0.00040 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14069 -0.00000 -0.00000 0.00000 -0.00000 -3.14069 D106 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.965073D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175524 5.334784 7.729382 2 9 0 -0.348964 7.450385 1.363818 3 9 0 2.900848 10.173044 4.809037 4 8 0 2.668088 5.922898 5.013990 5 1 0 1.719942 5.726689 4.968416 6 7 0 5.257667 6.048875 1.670421 7 7 0 4.960441 8.129457 2.529995 8 7 0 4.756082 7.179929 3.487556 9 7 0 1.851996 7.721626 8.754062 10 7 0 -0.048339 9.149887 16.000772 11 6 0 5.257223 7.398437 1.466558 12 6 0 4.935074 5.951933 2.951553 13 6 0 4.374972 7.547541 4.837282 14 6 0 2.855613 7.325734 5.113566 15 6 0 1.976337 8.111338 4.076452 16 6 0 1.168963 7.414841 3.166854 17 6 0 0.429472 8.138138 2.238421 18 6 0 0.424214 9.536156 2.216670 19 6 0 1.249328 10.226082 3.095968 20 6 0 2.009765 9.506533 3.981996 21 6 0 2.499516 7.840909 6.461487 22 6 0 2.167809 7.118401 7.591691 23 6 0 1.760564 5.493353 9.362788 24 6 0 1.629991 6.843912 9.744473 25 6 0 1.271972 7.317829 11.095142 26 6 0 1.093093 6.424458 12.165048 27 6 0 0.753659 6.890826 13.428492 28 6 0 0.587584 8.269522 13.642107 29 6 0 0.766007 9.172181 12.579084 30 6 0 1.104950 8.695651 11.320550 31 6 0 0.236804 8.755029 14.943694 32 1 0 5.487607 7.853648 0.512942 33 1 0 4.821244 5.043594 3.524030 34 1 0 1.136073 6.333335 3.131276 35 1 0 -0.263451 10.037912 1.536398 36 1 0 2.498648 8.917890 6.585480 37 1 0 1.623065 4.614738 9.977090 38 1 0 1.220538 5.357370 12.024453 39 1 0 0.618193 6.195005 14.248486 40 1 0 0.638186 10.235921 12.744724 41 1 0 1.242981 9.386386 10.497658 42 1 0 4.626953 8.596001 4.974651 43 1 0 4.938768 6.937819 5.546485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167231 0.000000 3 F 5.697655 5.462937 0.000000 4 O 2.821675 4.975899 4.261447 0.000000 5 H 2.825610 4.499403 4.603262 0.969307 0.000000 6 N 6.835242 5.787274 5.693353 4.230986 4.847275 7 N 6.526836 5.478219 3.689472 4.036585 4.713813 8 N 5.296878 5.535784 3.761243 2.875734 3.677363 9 N 2.617567 7.715796 4.761593 4.229606 4.281160 10 N 9.376378 14.738354 11.618928 11.768679 11.685802 11 C 7.278632 5.607369 4.941975 4.633045 5.250725 12 C 5.551903 5.717282 5.040446 3.064916 3.802045 13 C 4.254187 5.864295 3.011164 2.363079 3.222093 14 C 3.356917 4.934112 2.863907 1.418813 1.966663 15 C 4.592692 3.633492 2.375297 2.479267 2.558884 16 C 5.114339 2.357181 3.647448 2.808057 2.529637 17 C 6.407662 1.357902 4.105680 4.197913 3.864359 18 C 7.149028 2.382352 3.641388 5.090737 4.874737 19 C 6.800821 3.641342 2.380112 4.920273 4.896129 20 C 5.610157 4.079976 1.386457 3.786930 3.917173 21 C 2.827223 5.852570 2.886263 2.408824 2.703132 22 C 1.788940 6.725382 4.196589 2.885143 3.003168 23 C 1.692735 8.500800 6.628454 4.463200 4.400749 24 C 2.575979 8.632465 6.087424 4.929846 4.905813 25 C 4.009640 9.866290 7.093703 6.393386 6.345800 26 C 4.694059 10.945256 8.451674 7.339606 7.257502 27 C 6.076416 12.127871 9.469868 8.683650 8.594289 28 C 6.789298 12.341171 9.327257 9.180390 9.109399 29 C 6.342867 11.401313 8.119908 8.450231 8.408547 30 C 5.033691 10.139086 6.914315 7.064295 7.038647 31 C 8.216022 13.654971 10.574458 10.608069 10.529801 32 H 8.330160 5.912036 5.525156 5.651275 6.210516 33 H 4.976908 6.098377 5.625871 2.762107 3.488688 34 H 4.818728 2.564574 4.546722 2.461735 2.020893 35 H 8.149911 2.594685 4.554252 6.133588 5.856555 36 H 3.775125 6.126028 2.211997 3.386484 3.661290 37 H 2.424020 9.279992 7.696511 5.237912 5.131533 38 H 4.400017 10.976939 8.836085 7.180656 7.083322 39 H 6.757514 12.981758 10.494690 9.463194 9.356969 40 H 7.179012 11.758346 8.252195 9.082231 9.053968 41 H 4.994845 9.471506 5.977271 6.640580 6.647811 42 H 4.922761 6.253822 2.343914 3.314239 4.084569 43 H 3.869144 6.761474 3.894050 2.543541 3.487383 6 7 8 9 10 6 N 0.000000 7 N 2.270690 0.000000 8 N 2.198374 1.363925 0.000000 9 N 8.035836 6.969058 6.038480 0.000000 10 N 15.592592 14.408018 13.547832 7.626664 0.000000 11 C 1.364873 1.324148 2.093638 8.050325 15.571125 12 C 1.324675 2.218100 1.351780 6.804872 14.329808 13 C 3.613054 2.450505 1.449877 4.662283 12.114318 14 C 4.388107 3.427990 2.505385 3.796997 11.414539 15 C 4.561783 3.361062 2.990202 4.695463 12.139493 16 C 4.563187 3.910444 3.609080 5.637158 13.007754 17 C 5.291418 4.540349 4.604135 6.682113 13.807760 18 C 5.985130 4.759656 5.092351 6.933151 13.797608 19 C 5.962216 4.299828 4.661514 6.216876 13.014457 20 C 5.277087 3.565268 3.633155 5.097392 12.198933 21 C 5.811462 4.647154 3.791207 2.385249 9.960067 22 C 6.764063 5.868713 4.852511 1.347117 8.930335 23 C 8.468225 7.992203 6.807056 2.311733 7.791354 24 C 8.887206 8.049424 7.002454 1.341858 6.875724 25 C 10.311225 9.360838 8.368596 2.445432 5.400450 26 C 11.296988 10.521296 9.449185 3.727386 4.841859 27 C 12.619319 11.747701 10.720316 4.873076 3.516131 28 C 13.040790 11.942384 11.030798 5.078574 2.596678 29 C 12.203646 10.939138 10.126482 4.232526 3.517329 30 C 10.833996 9.615573 8.774051 2.844936 4.841578 31 C 14.446872 13.296767 12.415631 6.479839 1.163887 32 H 2.156348 2.102969 3.136456 9.008394 16.498479 33 H 2.153351 3.245001 2.137639 6.583428 14.008696 34 H 4.382072 4.267715 3.734719 5.835720 13.227234 35 H 6.812717 5.649644 6.096786 7.869877 14.493204 36 H 6.324653 4.809263 4.208759 2.559679 9.756468 37 H 9.179751 8.885413 7.649186 3.346784 7.723076 38 H 11.134746 10.574312 9.418089 4.084593 5.639534 39 H 13.407229 12.645959 11.571077 5.834513 3.499442 40 H 12.708703 11.289808 10.582594 4.870359 3.500376 41 H 10.255574 8.881612 8.145665 2.486454 5.657534 42 H 4.219429 2.511020 2.057519 4.769577 11.989182 43 H 3.989460 3.243406 2.081149 4.520073 11.792225 11 12 13 14 15 11 C 0.000000 12 C 2.097943 0.000000 13 C 3.487460 2.532913 0.000000 14 C 4.367343 3.299361 1.560123 0.000000 15 C 4.252528 3.831781 2.578794 1.570321 0.000000 16 C 4.427770 4.045991 3.617518 2.577289 1.401545 17 C 4.944705 5.058507 4.761287 3.848717 2.402470 18 C 5.337648 5.808146 5.141078 4.380602 2.810335 19 C 5.168537 5.645700 4.469498 3.881092 2.441728 20 C 4.617086 4.717459 3.188004 2.598422 1.398789 21 C 5.722766 4.671168 2.498288 1.486304 2.456673 22 C 6.865869 5.527140 3.555629 2.580148 3.657799 23 C 8.843439 7.168803 5.615605 4.755274 5.903029 24 C 9.054733 7.606771 5.666616 4.814520 5.818315 25 C 10.421053 9.033384 6.988719 6.187667 7.098436 26 C 11.521559 9.993627 8.107293 7.324082 8.309698 27 C 12.791702 11.319541 9.346340 8.587511 9.510271 28 C 13.069366 11.771144 9.611998 8.875286 9.667234 29 C 12.116329 10.974537 8.694802 7.969302 8.653614 30 C 10.771504 9.604058 7.351460 6.593037 7.319678 31 C 14.445696 13.181143 10.987357 10.272899 11.024394 32 H 1.081516 3.141439 4.475665 5.326522 5.009394 33 H 3.157301 1.079707 2.862436 3.405656 4.220156 34 H 4.570515 3.822326 3.856841 2.805557 2.181902 35 H 6.119604 6.761845 6.213916 5.466315 3.896179 36 H 6.010145 5.285688 2.907688 2.197480 2.686738 37 H 9.663604 7.881349 6.526251 5.702853 6.867936 38 H 11.486075 9.821853 8.148787 7.369415 8.445490 39 H 13.650881 12.096084 10.223185 9.472664 10.439692 40 H 12.513346 11.520503 9.149786 8.462903 9.024602 41 H 10.081015 9.075831 6.725368 5.986260 6.587522 42 H 3.760069 3.343495 1.087029 2.184152 2.840321 43 H 4.118178 2.775906 1.092060 2.162737 3.509151 16 17 18 19 20 16 C 0.000000 17 C 1.389961 0.000000 18 C 2.440795 1.398198 0.000000 19 C 2.813283 2.401471 1.389236 0.000000 20 C 2.397203 2.722110 2.373020 1.371518 0.000000 21 C 3.578619 4.712506 5.019881 4.310306 3.026885 22 C 4.545850 5.720068 6.146260 5.541914 4.331057 23 C 6.513963 7.715134 8.318479 7.869760 6.717190 24 C 6.618428 7.710842 8.085166 7.469043 6.359240 25 C 7.929551 8.934440 9.190590 8.511477 7.478744 26 C 9.052852 10.095297 10.445109 9.834886 8.792146 27 C 10.283399 11.264039 11.524377 10.868794 9.882106 28 C 10.526130 11.405539 11.496594 10.746492 9.842284 29 C 9.583355 10.397683 10.374436 9.553732 8.693023 30 C 8.253928 9.124262 9.167905 8.367008 7.438454 31 C 11.889449 12.721699 12.752350 11.981561 11.129554 32 H 5.087876 5.351910 5.601024 5.501225 5.182832 33 H 4.369158 5.524188 6.420761 6.308724 5.294523 34 H 1.082591 2.133961 3.406070 3.894555 3.399448 35 H 3.404511 2.140589 1.089684 2.180864 3.380950 36 H 3.964117 4.877133 4.875657 3.930504 2.713602 37 H 7.377405 8.586385 9.267239 8.886884 7.747280 38 H 9.093565 10.204160 10.690603 10.169712 9.084027 39 H 11.162165 12.167705 12.488616 11.875462 10.876742 40 H 9.998791 10.715720 10.553453 9.668096 8.899361 41 H 7.591651 8.392552 8.322715 7.449171 6.561726 42 H 4.076881 5.031444 5.114036 4.194635 2.943485 43 H 4.483483 5.719947 6.182250 5.516310 4.198211 21 22 23 24 25 21 C 0.000000 22 C 1.381814 0.000000 23 C 3.804552 2.437912 0.000000 24 C 3.539502 2.235859 1.409519 0.000000 25 C 4.821954 3.621666 2.562906 1.475493 0.000000 26 C 6.042762 4.748913 3.027398 2.514634 1.405279 27 C 7.244987 6.009980 4.415512 3.787104 2.428066 28 C 7.443151 6.358438 5.234078 4.279080 2.803772 29 C 6.496332 5.572894 4.986731 3.768597 2.428314 30 C 5.126977 4.185902 3.810167 2.487694 1.406093 31 C 8.826285 7.775556 6.641302 5.711850 4.236563 32 H 6.656879 7.853046 9.888458 10.055941 11.403580 33 H 4.673762 5.281232 6.607657 7.219360 8.665519 34 H 3.901546 4.645009 6.318805 6.651242 8.025638 35 H 6.059480 7.148506 9.273728 9.008843 10.056141 36 H 1.084095 2.088079 4.470532 3.877524 4.939836 37 H 4.851373 3.500744 1.080851 2.241289 2.946185 38 H 6.224977 4.862914 2.719298 2.752411 2.170176 39 H 8.178370 6.896876 5.066299 4.661647 3.410534 40 H 6.977083 6.213890 5.932047 4.635829 3.411461 41 H 4.500895 3.800488 4.087974 2.679784 2.153313 42 H 2.703115 3.883245 6.090842 5.899390 7.095776 43 H 2.757308 3.448723 5.172197 5.346020 6.661636 26 27 28 29 30 26 C 0.000000 27 C 1.388886 0.000000 28 C 2.416920 1.404996 0.000000 29 C 2.797926 2.434384 1.405932 0.000000 30 C 2.423145 2.797180 2.416378 1.387758 0.000000 31 C 3.726347 2.457281 1.432791 2.458750 3.726174 32 H 12.534988 13.789443 14.019920 13.023971 11.692777 33 H 9.511735 10.865353 11.432672 10.746357 9.377317 34 H 9.034334 10.319385 10.701740 9.872035 8.523245 35 H 11.307761 12.343442 12.263754 11.124306 9.970146 36 H 6.270915 7.347162 7.339518 6.244197 4.940918 37 H 2.888446 4.224763 5.278449 5.317444 4.327491 38 H 1.083829 2.130913 3.390880 3.881623 3.413643 39 H 2.149161 1.083932 2.161540 3.416479 3.881105 40 H 3.882038 3.416216 2.162078 1.084121 2.149087 41 H 3.402304 3.880341 3.400660 2.146094 1.083199 42 H 8.300939 9.453965 9.568066 8.547882 7.258434 43 H 7.671905 8.924314 9.286836 8.477131 7.150381 31 32 33 34 35 31 C 0.000000 32 H 15.382783 0.000000 33 H 12.853037 4.172181 0.000000 34 H 12.091588 5.301214 3.924051 0.000000 35 H 13.477819 6.236436 7.399190 4.269215 0.000000 36 H 8.660381 6.851439 5.456840 4.524165 5.863179 37 H 6.612933 10.723588 7.214864 7.075020 10.208577 38 H 4.586261 12.528135 9.236922 8.946968 11.580544 39 H 2.680018 14.667225 11.576068 11.130126 13.309486 40 H 2.681346 13.371933 11.378903 10.387322 11.246276 41 H 4.601982 10.957221 8.960765 7.974719 9.110324 42 H 10.894059 4.604201 3.842089 4.550157 6.149531 43 H 10.663876 5.145535 2.773486 4.545231 7.263226 36 37 38 39 40 36 H 0.000000 37 H 5.548584 0.000000 38 H 6.625201 2.214774 0.000000 39 H 8.346968 4.663887 2.451688 0.000000 40 H 6.567709 6.342514 4.965701 4.311694 0.000000 41 H 4.135375 4.814986 4.308663 4.964271 2.477254 42 H 2.688506 7.063866 8.473022 10.384554 8.886711 43 H 3.309740 6.001738 7.634600 9.743919 9.010389 41 42 43 41 H 0.000000 42 H 6.525303 0.000000 43 H 6.645934 1.781513 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100067 0.0578078 0.0546158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7494034788 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.000004 -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. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3255. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3031 2938. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3255. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3054 2942. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271581 A.U. after 2 cycles NFock= 2 Conv=0.27D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001267 -0.000000127 -0.000000431 2 9 -0.000000608 0.000002692 0.000000207 3 9 0.000001358 0.000000076 0.000000558 4 8 -0.000001163 0.000000128 -0.000000423 5 1 -0.000001263 0.000000687 -0.000000362 6 7 -0.000001392 -0.000000692 -0.000000673 7 7 -0.000000126 -0.000000745 -0.000000078 8 7 -0.000000571 -0.000000702 -0.000000406 9 7 0.000000236 -0.000000189 0.000000053 10 7 0.000001794 -0.000000704 0.000000546 11 6 -0.000000646 -0.000000565 -0.000000320 12 6 -0.000001350 -0.000000730 -0.000000552 13 6 -0.000000203 -0.000000865 -0.000000305 14 6 -0.000000364 0.000000008 -0.000000085 15 6 0.000000040 0.000000684 0.000000126 16 6 -0.000000420 0.000001446 0.000000084 17 6 -0.000000161 0.000001994 0.000000278 18 6 0.000000652 0.000001997 0.000000581 19 6 0.000001193 0.000001558 0.000000668 20 6 0.000000820 0.000000581 0.000000394 21 6 0.000000095 -0.000000097 0.000000053 22 6 -0.000000175 -0.000000220 -0.000000170 23 6 -0.000000986 -0.000000314 -0.000000470 24 6 -0.000000126 -0.000000345 -0.000000125 25 6 0.000000237 -0.000000401 0.000000051 26 6 -0.000000176 -0.000000541 -0.000000138 27 6 0.000000214 -0.000000540 -0.000000005 28 6 0.000001047 -0.000000576 0.000000310 29 6 0.000001465 -0.000000447 0.000000520 30 6 0.000001066 -0.000000321 0.000000339 31 6 0.000001467 -0.000000645 0.000000412 32 1 -0.000000460 -0.000000542 -0.000000273 33 1 -0.000001823 -0.000000838 -0.000000805 34 1 -0.000001104 0.000001435 -0.000000169 35 1 0.000000910 0.000002602 0.000000756 36 1 0.000000746 -0.000000144 0.000000259 37 1 -0.000001447 -0.000000342 -0.000000611 38 1 -0.000000810 -0.000000570 -0.000000402 39 1 -0.000000103 -0.000000703 -0.000000166 40 1 0.000002112 -0.000000387 0.000000722 41 1 0.000001399 -0.000000247 0.000000472 42 1 0.000000407 -0.000001030 -0.000000013 43 1 -0.000000513 -0.000001321 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002692 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000021 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 30 Trust test= 0.00D+00 RLast= 9.39D-06 DXMaxT set to 6.92D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00261 0.00503 0.00677 0.00957 Eigenvalues --- 0.01192 0.01469 0.01498 0.01591 0.01735 Eigenvalues --- 0.01759 0.01770 0.01936 0.01974 0.02017 Eigenvalues --- 0.02018 0.02083 0.02088 0.02098 0.02127 Eigenvalues --- 0.02130 0.02149 0.02160 0.02166 0.02240 Eigenvalues --- 0.02290 0.02343 0.02373 0.02418 0.02425 Eigenvalues --- 0.02534 0.03928 0.04717 0.04921 0.05471 Eigenvalues --- 0.05696 0.06491 0.06848 0.07172 0.07550 Eigenvalues --- 0.07784 0.08274 0.09395 0.11456 0.12874 Eigenvalues --- 0.14753 0.15162 0.15806 0.15969 0.15982 Eigenvalues --- 0.16001 0.16004 0.16008 0.16053 0.16150 Eigenvalues --- 0.16227 0.17524 0.18542 0.19937 0.22043 Eigenvalues --- 0.22655 0.22896 0.23058 0.23423 0.23782 Eigenvalues --- 0.23932 0.24202 0.24235 0.24657 0.24951 Eigenvalues --- 0.24978 0.25078 0.25242 0.25564 0.25787 Eigenvalues --- 0.26574 0.28209 0.31202 0.33184 0.33550 Eigenvalues --- 0.34434 0.34640 0.35009 0.35069 0.35294 Eigenvalues --- 0.35386 0.35408 0.35496 0.35581 0.35708 Eigenvalues --- 0.35923 0.35997 0.36290 0.36622 0.38611 Eigenvalues --- 0.39161 0.39627 0.40559 0.41285 0.41910 Eigenvalues --- 0.42449 0.42731 0.44072 0.44835 0.44979 Eigenvalues --- 0.45646 0.45990 0.46134 0.46343 0.47729 Eigenvalues --- 0.48350 0.49536 0.50551 0.50754 0.51383 Eigenvalues --- 0.52158 0.52987 0.53491 0.54289 0.55543 Eigenvalues --- 0.58870 0.64919 1.25742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.27880197D-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= 3.42503133D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38061 -0.00000 0.00000 -0.00000 -0.00000 3.38061 R2 3.19881 -0.00000 0.00000 -0.00000 -0.00000 3.19880 R3 2.56606 -0.00000 0.00000 0.00000 0.00000 2.56606 R4 2.62002 0.00000 0.00000 -0.00000 -0.00000 2.62002 R5 1.83173 -0.00000 0.00000 -0.00000 -0.00000 1.83173 R6 2.68117 -0.00000 0.00000 -0.00000 -0.00000 2.68117 R7 2.57924 0.00000 0.00000 -0.00000 -0.00000 2.57924 R8 2.50327 0.00000 0.00000 0.00000 0.00000 2.50327 R9 2.57744 -0.00000 0.00000 -0.00000 -0.00000 2.57744 R10 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R11 2.55449 -0.00000 0.00000 -0.00000 -0.00000 2.55449 R12 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R13 2.54568 0.00000 0.00000 0.00000 0.00000 2.54568 R14 2.53574 0.00000 0.00000 -0.00000 -0.00000 2.53574 R15 2.19943 -0.00000 0.00000 0.00000 0.00000 2.19943 R16 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94821 -0.00000 0.00000 0.00000 0.00000 2.94821 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R21 2.96748 -0.00000 0.00000 -0.00000 -0.00000 2.96748 R22 2.80871 -0.00000 0.00000 0.00000 0.00000 2.80871 R23 2.64854 -0.00000 0.00000 -0.00000 -0.00000 2.64854 R24 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R25 2.62665 0.00000 0.00000 0.00000 0.00000 2.62665 R26 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R27 2.64221 0.00000 0.00000 -0.00000 -0.00000 2.64221 R28 2.62527 0.00000 0.00000 0.00000 0.00000 2.62528 R29 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R30 2.59179 0.00000 0.00000 0.00000 0.00000 2.59179 R31 2.61125 -0.00000 0.00000 -0.00000 -0.00000 2.61125 R32 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R33 2.66360 -0.00000 0.00000 -0.00000 -0.00000 2.66360 R34 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R35 2.78828 0.00000 0.00000 -0.00000 -0.00000 2.78828 R36 2.65559 0.00000 0.00000 0.00000 0.00000 2.65559 R37 2.65713 0.00000 0.00000 -0.00000 -0.00000 2.65713 R38 2.62461 -0.00000 0.00000 -0.00000 -0.00000 2.62461 R39 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R40 2.65506 -0.00000 0.00000 -0.00000 -0.00000 2.65506 R41 2.04833 -0.00000 0.00000 -0.00000 -0.00000 2.04833 R42 2.65683 -0.00000 0.00000 -0.00000 -0.00000 2.65683 R43 2.70758 -0.00000 0.00000 -0.00000 -0.00000 2.70758 R44 2.62248 0.00000 0.00000 0.00000 0.00000 2.62248 R45 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R46 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A1 1.55061 0.00000 0.00000 0.00000 0.00000 1.55061 A2 1.90999 0.00000 0.00000 0.00000 0.00000 1.90999 A3 1.78927 -0.00000 0.00000 0.00000 0.00000 1.78927 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91156 0.00000 0.00000 0.00000 0.00000 1.91156 A6 2.11348 -0.00000 0.00000 0.00000 0.00000 2.11348 A7 2.25785 -0.00000 0.00000 -0.00000 -0.00000 2.25785 A8 1.96357 -0.00000 0.00000 -0.00000 -0.00000 1.96357 A9 2.01085 -0.00000 0.00000 -0.00000 -0.00000 2.01085 A10 2.15054 -0.00000 0.00000 0.00000 0.00000 2.15054 A11 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.21433 0.00000 0.00000 -0.00000 -0.00000 2.21433 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A16 1.87681 -0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.90423 0.00000 0.00000 -0.00000 -0.00000 1.90423 A18 1.91824 0.00000 0.00000 -0.00000 -0.00000 1.91824 A19 1.88430 0.00000 0.00000 0.00000 0.00000 1.88430 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83057 -0.00000 0.00000 -0.00000 -0.00000 1.83057 A22 1.95443 0.00000 0.00000 0.00000 0.00000 1.95443 A23 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A24 1.93608 -0.00000 0.00000 -0.00000 -0.00000 1.93608 A25 1.92266 0.00000 0.00000 -0.00000 -0.00000 1.92266 A26 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86649 A27 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A28 2.12965 -0.00000 0.00000 0.00000 0.00000 2.12965 A29 2.05513 0.00000 0.00000 0.00000 0.00000 2.05513 A30 2.07302 0.00000 0.00000 -0.00000 -0.00000 2.07302 A31 2.13564 -0.00000 0.00000 0.00000 0.00000 2.13564 A32 2.07343 -0.00000 0.00000 -0.00000 -0.00000 2.07343 A33 2.06196 0.00000 0.00000 -0.00000 -0.00000 2.06196 A34 2.08776 -0.00000 0.00000 0.00000 0.00000 2.08776 A35 2.13258 -0.00000 0.00000 0.00000 0.00000 2.13258 A36 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A37 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 A38 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A39 2.06877 -0.00000 0.00000 -0.00000 -0.00000 2.06877 A40 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.08231 -0.00000 0.00000 -0.00000 -0.00000 2.08231 A42 2.15755 0.00000 0.00000 0.00000 0.00000 2.15755 A43 2.23704 0.00000 0.00000 -0.00000 -0.00000 2.23704 A44 2.03561 -0.00000 0.00000 0.00000 0.00000 2.03561 A45 2.01053 -0.00000 0.00000 0.00000 0.00000 2.01053 A46 1.96173 -0.00000 0.00000 0.00000 0.00000 1.96173 A47 2.19350 0.00000 0.00000 0.00000 0.00000 2.19350 A48 2.12690 -0.00000 0.00000 -0.00000 -0.00000 2.12690 A49 1.95386 0.00000 0.00000 -0.00000 -0.00000 1.95386 A50 2.09840 -0.00000 0.00000 0.00000 0.00000 2.09841 A51 2.23090 -0.00000 0.00000 -0.00000 -0.00000 2.23090 A52 1.99495 -0.00000 0.00000 0.00000 0.00000 1.99495 A53 2.10099 -0.00000 0.00000 0.00000 0.00000 2.10099 A54 2.18722 0.00000 0.00000 -0.00000 -0.00000 2.18721 A55 2.12191 0.00000 0.00000 -0.00000 -0.00000 2.12191 A56 2.08323 -0.00000 0.00000 0.00000 0.00000 2.08323 A57 2.07804 -0.00000 0.00000 0.00000 0.00000 2.07804 A58 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A59 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A60 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A61 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A62 2.09805 -0.00000 0.00000 0.00000 0.00000 2.09805 A63 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A64 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A65 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A66 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09483 A67 2.09004 0.00000 0.00000 -0.00000 -0.00000 2.09004 A68 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A69 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A71 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A72 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A73 3.14204 -0.00000 0.00000 0.00000 0.00000 3.14204 A74 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D2 3.08598 -0.00000 0.00000 -0.00000 -0.00000 3.08598 D3 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D4 3.13772 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.91263 0.00000 0.00000 0.00000 0.00000 -2.91263 D6 -0.81145 -0.00000 0.00000 0.00000 0.00000 -0.81145 D7 1.28532 -0.00000 0.00000 0.00000 0.00000 1.28532 D8 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D9 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D10 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D11 3.13795 -0.00000 0.00000 0.00000 0.00000 3.13795 D12 -0.00320 -0.00000 0.00000 0.00000 0.00000 -0.00320 D13 -3.12104 -0.00000 0.00000 0.00000 0.00000 -3.12104 D14 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D15 -3.13351 -0.00000 0.00000 0.00000 0.00000 -3.13351 D16 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D17 -3.13715 0.00000 0.00000 -0.00000 -0.00000 -3.13715 D18 3.12004 0.00000 0.00000 -0.00000 -0.00000 3.12004 D19 -0.02188 0.00000 0.00000 -0.00000 -0.00000 -0.02188 D20 1.78822 -0.00000 0.00000 -0.00000 -0.00000 1.78822 D21 -0.32778 -0.00000 0.00000 -0.00000 -0.00000 -0.32778 D22 -2.40288 -0.00000 0.00000 -0.00000 -0.00000 -2.40288 D23 -1.32441 -0.00000 0.00000 -0.00000 -0.00000 -1.32441 D24 2.84278 -0.00000 0.00000 -0.00000 -0.00000 2.84277 D25 0.76768 -0.00000 0.00000 -0.00000 -0.00000 0.76768 D26 0.01033 0.00000 0.00000 0.00000 0.00000 0.01033 D27 -3.08467 0.00000 0.00000 0.00000 0.00000 -3.08467 D28 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D29 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D30 1.13058 0.00000 0.00000 -0.00000 -0.00000 1.13058 D31 -0.98273 0.00000 0.00000 -0.00000 -0.00000 -0.98273 D32 -3.04594 0.00000 0.00000 -0.00000 -0.00000 -3.04594 D33 -3.06039 -0.00000 0.00000 -0.00000 -0.00000 -3.06039 D34 1.10949 0.00000 0.00000 -0.00000 -0.00000 1.10949 D35 -0.95373 0.00000 0.00000 -0.00000 -0.00000 -0.95373 D36 -0.97299 -0.00000 0.00000 -0.00000 -0.00000 -0.97299 D37 -3.08630 -0.00000 0.00000 -0.00000 -0.00000 -3.08630 D38 1.13367 0.00000 0.00000 -0.00000 -0.00000 1.13367 D39 -0.03701 0.00000 0.00000 -0.00000 -0.00000 -0.03702 D40 -3.12833 0.00000 0.00000 -0.00000 -0.00000 -3.12833 D41 2.00159 -0.00000 0.00000 -0.00000 -0.00000 2.00159 D42 -1.08973 -0.00000 0.00000 -0.00000 -0.00000 -1.08973 D43 -2.18462 -0.00000 0.00000 -0.00000 -0.00000 -2.18462 D44 1.00725 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0.00000 0.00000 -3.13737 D63 -3.11536 0.00000 0.00000 -0.00000 -0.00000 -3.11536 D64 0.07231 0.00000 0.00000 -0.00000 -0.00000 0.07230 D65 0.07239 0.00000 0.00000 -0.00000 -0.00000 0.07239 D66 -3.02313 -0.00000 0.00000 -0.00000 -0.00000 -3.02314 D67 -0.03394 -0.00000 0.00000 0.00000 0.00000 -0.03394 D68 3.05936 0.00000 0.00000 0.00000 0.00000 3.05936 D69 3.07139 0.00000 0.00000 0.00000 0.00000 3.07139 D70 -0.03084 -0.00000 0.00000 0.00000 0.00000 -0.03084 D71 0.06423 0.00000 0.00000 -0.00000 -0.00000 0.06423 D72 -3.13039 0.00000 0.00000 -0.00001 -0.00001 -3.13040 D73 -3.07506 0.00000 0.00000 -0.00000 -0.00000 -3.07506 D74 0.01351 0.00000 0.00000 -0.00000 -0.00000 0.01350 D75 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D76 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13667 D77 -3.13169 0.00000 0.00000 0.00001 0.00001 -3.13169 D78 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D79 -3.09078 0.00000 0.00000 0.00005 0.00005 -3.09073 D80 0.05087 0.00000 0.00000 0.00005 0.00005 0.05092 D81 0.05994 0.00000 0.00000 0.00005 0.00005 0.05999 D82 -3.08159 0.00000 0.00000 0.00005 0.00005 -3.08154 D83 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D84 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D85 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D86 -3.13522 0.00000 0.00000 0.00001 0.00001 -3.13521 D87 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D88 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D89 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D90 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D91 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D95 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D99 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D102 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D103 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D104 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D106 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.088991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175500 5.334786 7.729376 2 9 0 -0.348953 7.450407 1.363802 3 9 0 2.900856 10.173045 4.809039 4 8 0 2.668072 5.922900 5.013987 5 1 0 1.719925 5.726696 4.968409 6 7 0 5.257666 6.048861 1.670431 7 7 0 4.960447 8.129445 2.530002 8 7 0 4.756080 7.179918 3.487563 9 7 0 1.851989 7.721628 8.754061 10 7 0 -0.048322 9.149880 16.000779 11 6 0 5.257230 7.398423 1.466567 12 6 0 4.935068 5.951922 2.951562 13 6 0 4.374966 7.547533 4.837287 14 6 0 2.855604 7.325734 5.113566 15 6 0 1.976338 8.111344 4.076447 16 6 0 1.168964 7.414853 3.166845 17 6 0 0.429483 8.138154 2.238409 18 6 0 0.424233 9.536173 2.216658 19 6 0 1.249346 10.226094 3.095961 20 6 0 2.009774 9.506539 3.981993 21 6 0 2.499507 7.840911 6.461486 22 6 0 2.167796 7.118403 7.591688 23 6 0 1.760545 5.493354 9.362784 24 6 0 1.629982 6.843914 9.744472 25 6 0 1.271970 7.317829 11.095143 26 6 0 1.093148 6.424461 12.165061 27 6 0 0.753720 6.890828 13.428507 28 6 0 0.587592 8.269519 13.642111 29 6 0 0.765957 9.172175 12.579076 30 6 0 1.104897 8.695647 11.320540 31 6 0 0.236817 8.755024 14.943700 32 1 0 5.487619 7.853632 0.512951 33 1 0 4.821232 5.043583 3.524038 34 1 0 1.136068 6.333347 3.131266 35 1 0 -0.263425 10.037933 1.536383 36 1 0 2.498644 8.917891 6.585480 37 1 0 1.623037 4.614740 9.977085 38 1 0 1.220640 5.357378 12.024474 39 1 0 0.618299 6.195009 14.248510 40 1 0 0.638096 10.235912 12.744708 41 1 0 1.242884 9.386380 10.497640 42 1 0 4.626952 8.595991 4.974657 43 1 0 4.938755 6.937808 5.546493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167235 0.000000 3 F 5.697654 5.462937 0.000000 4 O 2.821674 4.975899 4.261446 0.000000 5 H 2.825612 4.499403 4.603261 0.969307 0.000000 6 N 6.835238 5.787273 5.693356 4.230985 4.847274 7 N 6.526832 5.478216 3.689475 4.036584 4.713811 8 N 5.296875 5.535783 3.761245 2.875734 3.677363 9 N 2.617567 7.715805 4.761593 4.229606 4.281163 10 N 9.376377 14.738375 11.618932 11.768679 11.685807 11 C 7.278629 5.607366 4.941978 4.633044 5.250723 12 C 5.551899 5.717282 5.040448 3.064916 3.802045 13 C 4.254184 5.864294 3.011165 2.363079 3.222093 14 C 3.356916 4.934112 2.863907 1.418813 1.966663 15 C 4.592693 3.633492 2.375297 2.479267 2.558884 16 C 5.114341 2.357181 3.647448 2.808057 2.529637 17 C 6.407665 1.357902 4.105680 4.197912 3.864359 18 C 7.149032 2.382352 3.641388 5.090737 4.874737 19 C 6.800823 3.641343 2.380112 4.920273 4.896130 20 C 5.610159 4.079976 1.386457 3.786930 3.917173 21 C 2.827223 5.852572 2.886262 2.408824 2.703133 22 C 1.788940 6.725386 4.196588 2.885142 3.003170 23 C 1.692735 8.500808 6.628454 4.463199 4.400753 24 C 2.575979 8.632476 6.087424 4.929846 4.905817 25 C 4.009640 9.866304 7.093703 6.393385 6.345804 26 C 4.694057 10.945292 8.451671 7.339605 7.257515 27 C 6.076414 12.127907 9.469866 8.683649 8.594301 28 C 6.789297 12.341189 9.327260 9.180389 9.109404 29 C 6.342867 11.401311 8.119915 8.450231 8.408545 30 C 5.033690 10.139080 6.914320 7.064294 7.038643 31 C 8.216020 13.654991 10.574462 10.608069 10.529806 32 H 8.330157 5.912032 5.525160 5.651274 6.210514 33 H 4.976903 6.098380 5.625873 2.762109 3.488690 34 H 4.818730 2.564574 4.546722 2.461735 2.020892 35 H 8.149915 2.594685 4.554252 6.133588 5.856555 36 H 3.775125 6.126030 2.211996 3.386483 3.661291 37 H 2.424020 9.280000 7.696510 5.237911 5.131537 38 H 4.400014 10.976990 8.836078 7.180654 7.083342 39 H 6.757512 12.981807 10.494687 9.463193 9.356986 40 H 7.179011 11.758330 8.252205 9.082231 9.053961 41 H 4.994845 9.471480 5.977281 6.640580 6.647800 42 H 4.922759 6.253821 2.343914 3.314239 4.084569 43 H 3.869139 6.761473 3.894051 2.543541 3.487383 6 7 8 9 10 6 N 0.000000 7 N 2.270690 0.000000 8 N 2.198374 1.363925 0.000000 9 N 8.035833 6.969056 6.038476 0.000000 10 N 15.592586 14.408015 13.547827 7.626665 0.000000 11 C 1.364873 1.324148 2.093638 8.050323 15.571121 12 C 1.324675 2.218099 1.351780 6.804869 14.329801 13 C 3.613053 2.450505 1.449877 4.662279 12.114312 14 C 4.388107 3.427990 2.505385 3.796997 11.414540 15 C 4.561784 3.361061 2.990202 4.695467 12.139502 16 C 4.563187 3.910441 3.609079 5.637164 13.007766 17 C 5.291418 4.540346 4.604134 6.682121 13.807777 18 C 5.985130 4.759654 5.092350 6.933159 13.797627 19 C 5.962218 4.299827 4.661515 6.216882 13.014473 20 C 5.277088 3.565268 3.633156 5.097396 12.198943 21 C 5.811462 4.647154 3.791207 2.385249 9.960068 22 C 6.764060 5.868711 4.852509 1.347118 8.930336 23 C 8.468219 7.992199 6.807051 2.311733 7.791352 24 C 8.887201 8.049420 7.002449 1.341858 6.875724 25 C 10.311220 9.360834 8.368591 2.445432 5.400450 26 C 11.296971 10.521279 9.449166 3.727385 4.841859 27 C 12.619302 11.747686 10.720300 4.873076 3.516131 28 C 13.040784 11.942381 11.030792 5.078575 2.596678 29 C 12.203651 10.939146 10.126489 4.232528 3.517329 30 C 10.834001 9.615582 8.774059 2.844938 4.841578 31 C 14.446866 13.296764 12.415626 6.479839 1.163887 32 H 2.156348 2.102969 3.136456 9.008392 16.498477 33 H 2.153351 3.245001 2.137639 6.583424 14.008687 34 H 4.382071 4.267712 3.734718 5.835725 13.227245 35 H 6.812717 5.649641 6.096785 7.869887 14.493229 36 H 6.324654 4.809264 4.208760 2.559678 9.756471 37 H 9.179746 8.885409 7.649182 3.346783 7.723072 38 H 11.134718 10.574285 9.418059 4.084590 5.639534 39 H 13.407206 12.645937 11.571053 5.834512 3.499442 40 H 12.708715 11.289825 10.582610 4.870362 3.500376 41 H 10.255590 8.881633 8.145686 2.486458 5.657534 42 H 4.219429 2.511020 2.057519 4.769573 11.989177 43 H 3.989459 3.243406 2.081148 4.520066 11.792214 11 12 13 14 15 11 C 0.000000 12 C 2.097943 0.000000 13 C 3.487460 2.532913 0.000000 14 C 4.367343 3.299362 1.560123 0.000000 15 C 4.252527 3.831782 2.578794 1.570321 0.000000 16 C 4.427768 4.045991 3.617517 2.577289 1.401545 17 C 4.944703 5.058507 4.761286 3.848716 2.402470 18 C 5.337647 5.808147 5.141077 4.380602 2.810335 19 C 5.168537 5.645701 4.469497 3.881092 2.441728 20 C 4.617087 4.717461 3.188004 2.598422 1.398789 21 C 5.722766 4.671167 2.498287 1.486304 2.456674 22 C 6.865867 5.527137 3.555626 2.580147 3.657801 23 C 8.843434 7.168796 5.615600 4.755273 5.903032 24 C 9.054729 7.606764 5.666611 4.814519 5.818319 25 C 10.421049 9.033377 6.988713 6.187667 7.098442 26 C 11.521543 9.993608 8.107273 7.324079 8.309709 27 C 12.791687 11.319523 9.346322 8.587509 9.510282 28 C 13.069362 11.771137 9.611993 8.875286 9.667242 29 C 12.116336 10.974541 8.694809 7.969305 8.653617 30 C 10.771511 9.604064 7.351469 6.593040 7.319679 31 C 14.445693 13.181135 10.987352 10.272899 11.024402 32 H 1.081516 3.141439 4.475665 5.326522 5.009393 33 H 3.157301 1.079707 2.862436 3.405657 4.220158 34 H 4.570512 3.822326 3.856840 2.805557 2.181902 35 H 6.119601 6.761845 6.213915 5.466315 3.896179 36 H 6.010146 5.285688 2.907688 2.197480 2.686739 37 H 9.663600 7.881344 6.526248 5.702853 6.867939 38 H 11.486049 9.821822 8.148755 7.369409 8.445503 39 H 13.650859 12.096059 10.223160 9.472660 10.439707 40 H 12.513362 11.520515 9.149803 8.462908 9.024601 41 H 10.081033 9.075848 6.725391 5.986266 6.587517 42 H 3.760069 3.343494 1.087029 2.184152 2.840321 43 H 4.118178 2.775906 1.092060 2.162737 3.509151 16 17 18 19 20 16 C 0.000000 17 C 1.389961 0.000000 18 C 2.440795 1.398198 0.000000 19 C 2.813283 2.401471 1.389236 0.000000 20 C 2.397203 2.722110 2.373020 1.371518 0.000000 21 C 3.578621 4.712507 5.019884 4.310308 3.026886 22 C 4.545854 5.720072 6.146265 5.541918 4.331059 23 C 6.513968 7.715141 8.318486 7.869766 6.717193 24 C 6.618435 7.710851 8.085175 7.469051 6.359244 25 C 7.929560 8.934453 9.190603 8.511488 7.478750 26 C 9.052873 10.095326 10.445138 9.834906 8.792156 27 C 10.283420 11.264068 11.524407 10.868815 9.882118 28 C 10.526142 11.405555 11.496611 10.746506 9.842292 29 C 9.583355 10.397683 10.374438 9.553737 8.693028 30 C 8.253926 9.124258 9.167903 8.367009 7.438456 31 C 11.889461 12.721716 12.752369 11.981577 11.129563 32 H 5.087874 5.351907 5.601021 5.501225 5.182833 33 H 4.369161 5.524190 6.420763 6.308727 5.294525 34 H 1.082591 2.133961 3.406070 3.894555 3.399448 35 H 3.404511 2.140589 1.089684 2.180864 3.380950 36 H 3.964119 4.877135 4.875660 3.930507 2.713604 37 H 7.377410 8.586392 9.267246 8.886889 7.747283 38 H 9.093594 10.204200 10.690642 10.169737 9.084040 39 H 11.162193 12.167744 12.488655 11.875488 10.876756 40 H 9.998783 10.715709 10.553445 9.668094 8.899364 41 H 7.591636 8.392531 8.322696 7.449161 6.561723 42 H 4.076880 5.031443 5.114034 4.194634 2.943484 43 H 4.483483 5.719946 6.182249 5.516309 4.198211 21 22 23 24 25 21 C 0.000000 22 C 1.381813 0.000000 23 C 3.804552 2.437912 0.000000 24 C 3.539502 2.235859 1.409519 0.000000 25 C 4.821954 3.621666 2.562905 1.475493 0.000000 26 C 6.042759 4.748911 3.027398 2.514634 1.405279 27 C 7.244985 6.009979 4.415511 3.787103 2.428066 28 C 7.443152 6.358438 5.234076 4.279080 2.803772 29 C 6.496335 5.572896 4.986729 3.768597 2.428313 30 C 5.126980 4.185904 3.810166 2.487694 1.406093 31 C 8.826286 7.775557 6.641300 5.711850 4.236563 32 H 6.656879 7.853045 9.888454 10.055937 11.403577 33 H 4.673762 5.281229 6.607650 7.219353 8.665511 34 H 3.901548 4.645012 6.318810 6.651249 8.025646 35 H 6.059483 7.148512 9.273737 9.008855 10.056157 36 H 1.084095 2.088079 4.470532 3.877523 4.939836 37 H 4.851372 3.500744 1.080851 2.241288 2.946183 38 H 6.224972 4.862910 2.719298 2.752410 2.170175 39 H 8.178367 6.896874 5.066298 4.661646 3.410534 40 H 6.977089 6.213892 5.932045 4.635829 3.411461 41 H 4.500902 3.800492 4.087973 2.679784 2.153313 42 H 2.703115 3.883242 6.090837 5.899385 7.095770 43 H 2.757307 3.448718 5.172189 5.346010 6.661625 26 27 28 29 30 26 C 0.000000 27 C 1.388886 0.000000 28 C 2.416920 1.404996 0.000000 29 C 2.797926 2.434384 1.405932 0.000000 30 C 2.423146 2.797181 2.416378 1.387758 0.000000 31 C 3.726347 2.457280 1.432791 2.458750 3.726174 32 H 12.534974 13.789430 14.019917 13.023979 11.692785 33 H 9.511714 10.865333 11.432663 10.746359 9.377322 34 H 9.034356 10.319406 10.701750 9.872033 8.523241 35 H 11.307797 12.343479 12.263775 11.124309 9.970144 36 H 6.270911 7.347160 7.339520 6.244202 4.940923 37 H 2.888445 4.224760 5.278444 5.317439 4.327487 38 H 1.083830 2.130914 3.390880 3.881623 3.413643 39 H 2.149161 1.083932 2.161540 3.416479 3.881105 40 H 3.882038 3.416217 2.162079 1.084121 2.149087 41 H 3.402305 3.880341 3.400660 2.146095 1.083199 42 H 8.300917 9.453946 9.568061 8.547892 7.258446 43 H 7.671875 8.924286 9.286825 8.477138 7.150391 31 32 33 34 35 31 C 0.000000 32 H 15.382781 0.000000 33 H 12.853028 4.172181 0.000000 34 H 12.091599 5.301211 3.924053 0.000000 35 H 13.477843 6.236433 7.399192 4.269215 0.000000 36 H 8.660383 6.851440 5.456840 4.524166 5.863182 37 H 6.612929 10.723584 7.214857 7.075025 10.208585 38 H 4.586261 12.528110 9.236890 8.947000 11.580591 39 H 2.680018 14.667205 11.576041 11.130154 13.309534 40 H 2.681346 13.371949 11.378913 10.387312 11.246266 41 H 4.601982 10.957240 8.960780 7.974702 9.110302 42 H 10.894054 4.604201 3.842088 4.550156 6.149530 43 H 10.663865 5.145535 2.773485 4.545231 7.263225 36 37 38 39 40 36 H 0.000000 37 H 5.548584 0.000000 38 H 6.625194 2.214776 0.000000 39 H 8.346965 4.663885 2.451689 0.000000 40 H 6.567717 6.342509 4.965701 4.311694 0.000000 41 H 4.135385 4.814981 4.308663 4.964271 2.477255 42 H 2.688506 7.063863 8.472986 10.384526 8.886732 43 H 3.309739 6.001731 7.634552 9.743880 9.010409 41 42 43 41 H 0.000000 42 H 6.525333 0.000000 43 H 6.645963 1.781513 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100070 0.0578078 0.0546158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7493292074 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= -0.000047 0.000026 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3362 228. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3226 997. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271581 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001237 -0.000000268 -0.000000536 2 9 -0.000000569 0.000002740 0.000000258 3 9 0.000001366 0.000000033 0.000000541 4 8 -0.000001113 0.000000054 -0.000000458 5 1 -0.000001320 0.000000684 -0.000000350 6 7 -0.000001433 -0.000000671 -0.000000526 7 7 -0.000000082 -0.000000579 -0.000000277 8 7 -0.000000599 -0.000000840 -0.000000274 9 7 0.000000249 -0.000000264 0.000000113 10 7 0.000001782 -0.000000692 0.000000573 11 6 -0.000000643 -0.000000590 -0.000000318 12 6 -0.000001289 -0.000000850 -0.000000771 13 6 -0.000000303 -0.000000839 -0.000000179 14 6 -0.000000281 0.000000065 -0.000000115 15 6 0.000000111 0.000000685 0.000000240 16 6 -0.000000510 0.000001420 -0.000000018 17 6 -0.000000200 0.000002023 0.000000204 18 6 0.000000739 0.000002069 0.000000639 19 6 0.000001196 0.000001256 0.000000684 20 6 0.000000737 0.000000838 0.000000348 21 6 0.000000107 -0.000000091 -0.000000054 22 6 -0.000000225 -0.000000113 -0.000000032 23 6 -0.000000969 -0.000000235 -0.000000410 24 6 -0.000000204 -0.000000262 -0.000000066 25 6 0.000000249 -0.000000396 0.000000020 26 6 -0.000000154 -0.000000494 -0.000000258 27 6 0.000000209 -0.000000605 -0.000000011 28 6 0.000001042 -0.000000536 0.000000307 29 6 0.000001494 -0.000000420 0.000000443 30 6 0.000001085 -0.000000407 0.000000345 31 6 0.000001467 -0.000000639 0.000000457 32 1 -0.000000465 -0.000000550 -0.000000251 33 1 -0.000001832 -0.000000784 -0.000000808 34 1 -0.000001104 0.000001411 -0.000000167 35 1 0.000000894 0.000002590 0.000000765 36 1 0.000000744 -0.000000098 0.000000254 37 1 -0.000001448 -0.000000383 -0.000000595 38 1 -0.000000823 -0.000000587 -0.000000393 39 1 -0.000000118 -0.000000718 -0.000000142 40 1 0.000002119 -0.000000386 0.000000739 41 1 0.000001406 -0.000000250 0.000000490 42 1 0.000000422 -0.000000983 -0.000000014 43 1 -0.000000497 -0.000001340 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002740 RMS 0.000000830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000025 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 DE= 3.14D-11 DEPred=-2.09D-12 R=-1.50D+01 Trust test=-1.50D+01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00029 0.00258 0.00503 0.00686 0.00959 Eigenvalues --- 0.01194 0.01465 0.01497 0.01594 0.01735 Eigenvalues --- 0.01759 0.01770 0.01939 0.01974 0.02017 Eigenvalues --- 0.02019 0.02083 0.02087 0.02099 0.02127 Eigenvalues --- 0.02130 0.02148 0.02160 0.02167 0.02240 Eigenvalues --- 0.02291 0.02340 0.02377 0.02419 0.02426 Eigenvalues --- 0.02534 0.03939 0.04720 0.04922 0.05473 Eigenvalues --- 0.05701 0.06498 0.06839 0.07179 0.07584 Eigenvalues --- 0.07797 0.08274 0.09398 0.11544 0.12878 Eigenvalues --- 0.14774 0.15255 0.15809 0.15968 0.15982 Eigenvalues --- 0.16001 0.16004 0.16009 0.16055 0.16149 Eigenvalues --- 0.16234 0.17528 0.18683 0.19928 0.22042 Eigenvalues --- 0.22659 0.22899 0.23060 0.23391 0.23781 Eigenvalues --- 0.23932 0.24208 0.24246 0.24641 0.24951 Eigenvalues --- 0.24986 0.25068 0.25257 0.25589 0.25788 Eigenvalues --- 0.26573 0.28232 0.31192 0.33198 0.33476 Eigenvalues --- 0.34439 0.34691 0.35010 0.35067 0.35298 Eigenvalues --- 0.35387 0.35409 0.35498 0.35583 0.35711 Eigenvalues --- 0.35920 0.35990 0.36307 0.36781 0.38543 Eigenvalues --- 0.39174 0.39652 0.40562 0.41281 0.41902 Eigenvalues --- 0.42479 0.42691 0.44066 0.44858 0.44976 Eigenvalues --- 0.45753 0.45986 0.46133 0.46361 0.47774 Eigenvalues --- 0.48349 0.49625 0.50568 0.50799 0.51302 Eigenvalues --- 0.52276 0.52931 0.53414 0.54299 0.55630 Eigenvalues --- 0.58877 0.64981 1.25765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.73833255D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31061 0.68939 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38061 0.00000 0.00000 -0.00000 0.00000 3.38061 R2 3.19880 0.00000 0.00000 -0.00000 0.00000 3.19880 R3 2.56606 -0.00000 -0.00000 -0.00000 -0.00000 2.56606 R4 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R5 1.83173 0.00000 0.00000 0.00000 0.00000 1.83173 R6 2.68117 0.00000 0.00000 0.00000 0.00000 2.68117 R7 2.57924 0.00000 0.00000 0.00000 0.00000 2.57924 R8 2.50327 -0.00000 -0.00000 -0.00000 -0.00000 2.50327 R9 2.57744 0.00000 0.00000 -0.00000 0.00000 2.57744 R10 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R11 2.55449 0.00000 0.00000 -0.00000 0.00000 2.55449 R12 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R13 2.54568 0.00000 -0.00000 0.00000 -0.00000 2.54568 R14 2.53574 -0.00000 0.00000 -0.00000 0.00000 2.53574 R15 2.19943 0.00000 -0.00000 -0.00000 -0.00000 2.19943 R16 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R17 2.04035 -0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94821 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R21 2.96748 -0.00000 0.00000 -0.00000 -0.00000 2.96748 R22 2.80871 0.00000 -0.00000 -0.00000 -0.00000 2.80871 R23 2.64854 0.00000 0.00000 -0.00000 0.00000 2.64854 R24 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R25 2.62665 0.00000 -0.00000 0.00000 0.00000 2.62665 R26 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R27 2.64221 -0.00000 0.00000 0.00000 0.00000 2.64221 R28 2.62528 -0.00000 -0.00000 0.00000 -0.00000 2.62528 R29 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R30 2.59179 -0.00000 -0.00000 0.00000 -0.00000 2.59179 R31 2.61125 0.00000 0.00000 -0.00000 0.00000 2.61125 R32 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R33 2.66360 -0.00000 0.00000 0.00000 0.00000 2.66360 R34 2.04251 0.00000 0.00000 -0.00000 0.00000 2.04251 R35 2.78828 -0.00000 0.00000 -0.00000 0.00000 2.78828 R36 2.65559 -0.00000 -0.00000 -0.00000 -0.00000 2.65559 R37 2.65713 -0.00000 0.00000 0.00000 0.00000 2.65713 R38 2.62461 0.00000 0.00000 0.00000 0.00000 2.62461 R39 2.04814 0.00000 -0.00000 0.00000 -0.00000 2.04814 R40 2.65506 0.00000 0.00000 -0.00000 -0.00000 2.65506 R41 2.04833 0.00000 0.00000 -0.00000 0.00000 2.04833 R42 2.65683 0.00000 0.00000 -0.00000 -0.00000 2.65683 R43 2.70758 0.00000 0.00000 -0.00000 0.00000 2.70758 R44 2.62248 -0.00000 -0.00000 0.00000 -0.00000 2.62248 R45 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 R46 2.04695 -0.00000 -0.00000 0.00000 -0.00000 2.04695 A1 1.55061 -0.00000 -0.00000 0.00000 -0.00000 1.55061 A2 1.90999 -0.00000 -0.00000 -0.00000 -0.00000 1.90999 A3 1.78927 0.00000 -0.00000 0.00000 0.00000 1.78927 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91156 -0.00000 -0.00000 0.00000 -0.00000 1.91156 A6 2.11348 0.00000 -0.00000 -0.00000 -0.00000 2.11348 A7 2.25785 0.00000 0.00000 -0.00000 0.00000 2.25785 A8 1.96357 0.00000 0.00000 0.00000 0.00000 1.96357 A9 2.01085 0.00000 0.00000 0.00000 0.00000 2.01085 A10 2.15054 -0.00000 -0.00000 -0.00000 -0.00000 2.15054 A11 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A12 1.92756 -0.00000 0.00000 -0.00000 0.00000 1.92756 A13 2.21433 0.00000 0.00000 0.00000 0.00000 2.21433 A14 2.14129 -0.00000 -0.00000 -0.00000 -0.00000 2.14129 A15 1.96579 -0.00000 -0.00000 -0.00000 -0.00000 1.96579 A16 1.87681 0.00000 -0.00000 0.00000 -0.00000 1.87681 A17 1.90423 -0.00000 0.00000 -0.00000 0.00000 1.90423 A18 1.91824 0.00000 0.00000 0.00000 0.00000 1.91824 A19 1.88430 0.00000 -0.00000 0.00000 0.00000 1.88430 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83057 -0.00000 0.00000 -0.00000 -0.00000 1.83057 A22 1.95443 -0.00000 -0.00000 0.00000 -0.00000 1.95443 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0.05776 D59 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D60 -0.04482 -0.00000 -0.00000 0.00000 -0.00000 -0.04482 D61 0.04972 -0.00000 0.00000 -0.00000 -0.00000 0.04972 D62 -3.13737 -0.00000 -0.00000 -0.00000 -0.00000 -3.13737 D63 -3.11536 0.00000 0.00000 0.00000 0.00000 -3.11536 D64 0.07230 0.00000 0.00000 0.00000 0.00000 0.07231 D65 0.07239 0.00000 0.00000 0.00000 0.00000 0.07239 D66 -3.02314 0.00000 0.00000 -0.00000 0.00000 -3.02314 D67 -0.03394 -0.00000 -0.00000 -0.00000 -0.00000 -0.03394 D68 3.05936 -0.00000 -0.00000 0.00000 -0.00000 3.05936 D69 3.07139 -0.00000 -0.00000 0.00000 -0.00000 3.07139 D70 -0.03084 0.00000 -0.00000 -0.00000 -0.00000 -0.03084 D71 0.06423 -0.00000 0.00000 0.00000 0.00000 0.06423 D72 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13039 D73 -3.07506 -0.00000 0.00000 -0.00000 0.00000 -3.07506 D74 0.01350 -0.00000 0.00000 0.00000 0.00000 0.01350 D75 0.00372 -0.00000 -0.00000 0.00000 -0.00000 0.00372 D76 3.13667 0.00000 0.00000 -0.00000 -0.00000 3.13667 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D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D96 3.14106 0.00000 -0.00000 0.00000 -0.00000 3.14106 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D99 0.00102 0.00000 -0.00000 0.00000 -0.00000 0.00102 D100 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D102 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D103 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D106 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.358367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175517 5.334784 7.729380 2 9 0 -0.348961 7.450392 1.363813 3 9 0 2.900851 10.173044 4.809038 4 8 0 2.668083 5.922898 5.013989 5 1 0 1.719937 5.726691 4.968414 6 7 0 5.257667 6.048871 1.670424 7 7 0 4.960442 8.129453 2.529997 8 7 0 4.756081 7.179925 3.487558 9 7 0 1.851994 7.721626 8.754062 10 7 0 -0.048334 9.149885 16.000774 11 6 0 5.257225 7.398432 1.466561 12 6 0 4.935073 5.951930 2.951556 13 6 0 4.374970 7.547538 4.837283 14 6 0 2.855610 7.325734 5.113566 15 6 0 1.976337 8.111340 4.076451 16 6 0 1.168963 7.414845 3.166851 17 6 0 0.429475 8.138143 2.238418 18 6 0 0.424220 9.536162 2.216667 19 6 0 1.249334 10.226086 3.095966 20 6 0 2.009768 9.506535 3.981995 21 6 0 2.499513 7.840910 6.461486 22 6 0 2.167805 7.118401 7.591690 23 6 0 1.760559 5.493353 9.362786 24 6 0 1.629988 6.843912 9.744473 25 6 0 1.271972 7.317829 11.095142 26 6 0 1.093110 6.424459 12.165052 27 6 0 0.753678 6.890827 13.428497 28 6 0 0.587586 8.269521 13.642108 29 6 0 0.765991 9.172179 12.579081 30 6 0 1.104934 8.695649 11.320547 31 6 0 0.236808 8.755028 14.943695 32 1 0 5.487609 7.853643 0.512944 33 1 0 4.821242 5.043591 3.524033 34 1 0 1.136071 6.333339 3.131273 35 1 0 -0.263443 10.037919 1.536394 36 1 0 2.498647 8.917890 6.585480 37 1 0 1.623056 4.614738 9.977088 38 1 0 1.220570 5.357372 12.024459 39 1 0 0.618226 6.195006 14.248494 40 1 0 0.638158 10.235918 12.744719 41 1 0 1.242951 9.386384 10.497652 42 1 0 4.626953 8.595998 4.974652 43 1 0 4.938764 6.937816 5.546487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167233 0.000000 3 F 5.697654 5.462937 0.000000 4 O 2.821675 4.975899 4.261446 0.000000 5 H 2.825611 4.499403 4.603262 0.969307 0.000000 6 N 6.835241 5.787275 5.693355 4.230985 4.847275 7 N 6.526834 5.478217 3.689473 4.036584 4.713812 8 N 5.296877 5.535784 3.761243 2.875733 3.677363 9 N 2.617567 7.715798 4.761593 4.229606 4.281160 10 N 9.376378 14.738360 11.618928 11.768679 11.685803 11 C 7.278631 5.607368 4.941976 4.633044 5.250724 12 C 5.551902 5.717283 5.040447 3.064916 3.802045 13 C 4.254186 5.864295 3.011164 2.363079 3.222093 14 C 3.356917 4.934112 2.863907 1.418813 1.966663 15 C 4.592692 3.633492 2.375297 2.479267 2.558884 16 C 5.114340 2.357181 3.647448 2.808057 2.529637 17 C 6.407663 1.357902 4.105680 4.197913 3.864359 18 C 7.149029 2.382352 3.641388 5.090737 4.874737 19 C 6.800821 3.641343 2.380113 4.920273 4.896130 20 C 5.610158 4.079975 1.386457 3.786930 3.917173 21 C 2.827223 5.852570 2.886262 2.408824 2.703133 22 C 1.788940 6.725383 4.196588 2.885143 3.003168 23 C 1.692735 8.500802 6.628454 4.463199 4.400750 24 C 2.575979 8.632468 6.087424 4.929846 4.905814 25 C 4.009640 9.866294 7.093702 6.393386 6.345801 26 C 4.694058 10.945267 8.451672 7.339606 7.257506 27 C 6.076416 12.127881 9.469867 8.683650 8.594293 28 C 6.789297 12.341176 9.327257 9.180390 9.109400 29 C 6.342867 11.401311 8.119910 8.450231 8.408547 30 C 5.033690 10.139083 6.914316 7.064295 7.038646 31 C 8.216021 13.654977 10.574459 10.608069 10.529802 32 H 8.330159 5.912034 5.525158 5.651275 6.210515 33 H 4.976907 6.098380 5.625872 2.762108 3.488690 34 H 4.818729 2.564575 4.546722 2.461736 2.020893 35 H 8.149912 2.594685 4.554252 6.133588 5.856556 36 H 3.775125 6.126028 2.211996 3.386484 3.661290 37 H 2.424020 9.279994 7.696510 5.237912 5.131534 38 H 4.400016 10.976955 8.836082 7.180655 7.083328 39 H 6.757513 12.981773 10.494689 9.463194 9.356974 40 H 7.179012 11.758340 8.252197 9.082231 9.053965 41 H 4.994845 9.471497 5.977274 6.640580 6.647808 42 H 4.922761 6.253822 2.343914 3.314239 4.084569 43 H 3.869143 6.761474 3.894050 2.543541 3.487383 6 7 8 9 10 6 N 0.000000 7 N 2.270690 0.000000 8 N 2.198374 1.363925 0.000000 9 N 8.035835 6.969057 6.038479 0.000000 10 N 15.592590 14.408017 13.547831 7.626664 0.000000 11 C 1.364873 1.324148 2.093638 8.050325 15.571124 12 C 1.324675 2.218100 1.351780 6.804871 14.329806 13 C 3.613054 2.450505 1.449877 4.662282 12.114316 14 C 4.388107 3.427989 2.505385 3.796997 11.414539 15 C 4.561784 3.361061 2.990202 4.695464 12.139495 16 C 4.563187 3.910442 3.609080 5.637160 13.007757 17 C 5.291419 4.540347 4.604134 6.682115 13.807765 18 C 5.985131 4.759655 5.092351 6.933153 13.797613 19 C 5.962217 4.299827 4.661515 6.216877 13.014461 20 C 5.277088 3.565267 3.633155 5.097393 12.198935 21 C 5.811462 4.647154 3.791207 2.385249 9.960067 22 C 6.764062 5.868712 4.852510 1.347117 8.930335 23 C 8.468223 7.992202 6.807054 2.311733 7.791354 24 C 8.887205 8.049422 7.002453 1.341858 6.875724 25 C 10.311224 9.360837 8.368594 2.445432 5.400450 26 C 11.296983 10.521290 9.449179 3.727386 4.841859 27 C 12.619314 11.747696 10.720311 4.873076 3.516131 28 C 13.040788 11.942383 11.030796 5.078574 2.596678 29 C 12.203647 10.939140 10.126484 4.232526 3.517329 30 C 10.833997 9.615575 8.774053 2.844937 4.841578 31 C 14.446870 13.296766 12.415630 6.479839 1.163887 32 H 2.156348 2.102969 3.136456 9.008393 16.498478 33 H 2.153351 3.245001 2.137639 6.583427 14.008693 34 H 4.382072 4.267713 3.734719 5.835721 13.227237 35 H 6.812718 5.649643 6.096786 7.869880 14.493210 36 H 6.324654 4.809263 4.208759 2.559678 9.756469 37 H 9.179750 8.885412 7.649185 3.346784 7.723075 38 H 11.134737 10.574304 9.418080 4.084592 5.639534 39 H 13.407222 12.645952 11.571069 5.834512 3.499442 40 H 12.708707 11.289813 10.582599 4.870360 3.500376 41 H 10.255579 8.881619 8.145672 2.486455 5.657534 42 H 4.219429 2.511020 2.057519 4.769576 11.989180 43 H 3.989459 3.243406 2.081148 4.520071 11.792222 11 12 13 14 15 11 C 0.000000 12 C 2.097943 0.000000 13 C 3.487460 2.532913 0.000000 14 C 4.367343 3.299362 1.560123 0.000000 15 C 4.252527 3.831782 2.578794 1.570321 0.000000 16 C 4.427769 4.045992 3.617518 2.577289 1.401545 17 C 4.944704 5.058508 4.761286 3.848716 2.402470 18 C 5.337648 5.808147 5.141078 4.380602 2.810335 19 C 5.168537 5.645701 4.469497 3.881092 2.441728 20 C 4.617086 4.717460 3.188004 2.598422 1.398789 21 C 5.722766 4.671168 2.498288 1.486304 2.456673 22 C 6.865868 5.527139 3.555628 2.580147 3.657799 23 C 8.843437 7.168801 5.615603 4.755274 5.903029 24 C 9.054732 7.606769 5.666615 4.814519 5.818316 25 C 10.421052 9.033382 6.988717 6.187667 7.098438 26 C 11.521554 9.993622 8.107287 7.324081 8.309701 27 C 12.791697 11.319535 9.346335 8.587510 9.510274 28 C 13.069364 11.771142 9.611997 8.875286 9.667236 29 C 12.116331 10.974538 8.694804 7.969303 8.653615 30 C 10.771506 9.604060 7.351463 6.593038 7.319678 31 C 14.445695 13.181140 10.987356 10.272899 11.024396 32 H 1.081516 3.141439 4.475665 5.326521 5.009393 33 H 3.157301 1.079707 2.862436 3.405657 4.220158 34 H 4.570514 3.822327 3.856841 2.805557 2.181902 35 H 6.119603 6.761846 6.213915 5.466315 3.896179 36 H 6.010145 5.285688 2.907688 2.197480 2.686738 37 H 9.663603 7.881347 6.526250 5.702853 6.867937 38 H 11.486067 9.821843 8.148777 7.369413 8.445494 39 H 13.650874 12.096076 10.223177 9.472663 10.439696 40 H 12.513351 11.520506 9.149791 8.462905 9.024601 41 H 10.081020 9.075836 6.725375 5.986262 6.587520 42 H 3.760069 3.343494 1.087029 2.184152 2.840321 43 H 4.118178 2.775906 1.092060 2.162737 3.509151 16 17 18 19 20 16 C 0.000000 17 C 1.389961 0.000000 18 C 2.440795 1.398198 0.000000 19 C 2.813283 2.401471 1.389236 0.000000 20 C 2.397203 2.722110 2.373020 1.371518 0.000000 21 C 3.578619 4.712506 5.019882 4.310307 3.026885 22 C 4.545851 5.720069 6.146261 5.541916 4.331057 23 C 6.513964 7.715136 8.318481 7.869762 6.717190 24 C 6.618430 7.710845 8.085168 7.469045 6.359241 25 C 7.929554 8.934444 9.190593 8.511480 7.478746 26 C 9.052858 10.095305 10.445117 9.834892 8.792149 27 C 10.283405 11.264048 11.524386 10.868800 9.882109 28 C 10.526133 11.405543 11.496598 10.746496 9.842286 29 C 9.583355 10.397682 10.374436 9.553733 8.693024 30 C 8.253927 9.124260 9.167904 8.367008 7.438454 31 C 11.889452 12.721704 12.752354 11.981565 11.129556 32 H 5.087875 5.351908 5.601023 5.501225 5.182832 33 H 4.369161 5.524190 6.420763 6.308726 5.294524 34 H 1.082591 2.133961 3.406070 3.894555 3.399448 35 H 3.404511 2.140589 1.089684 2.180864 3.380950 36 H 3.964118 4.877133 4.875657 3.930505 2.713603 37 H 7.377407 8.586387 9.267241 8.886886 7.747281 38 H 9.093574 10.204172 10.690615 10.169719 9.084031 39 H 11.162174 12.167717 12.488627 11.875469 10.876746 40 H 9.998788 10.715716 10.553450 9.668095 8.899362 41 H 7.591646 8.392544 8.322708 7.449168 6.561725 42 H 4.076881 5.031444 5.114035 4.194634 2.943485 43 H 4.483483 5.719947 6.182250 5.516310 4.198211 21 22 23 24 25 21 C 0.000000 22 C 1.381813 0.000000 23 C 3.804552 2.437912 0.000000 24 C 3.539502 2.235859 1.409519 0.000000 25 C 4.821954 3.621666 2.562906 1.475493 0.000000 26 C 6.042761 4.748912 3.027398 2.514634 1.405279 27 C 7.244987 6.009980 4.415512 3.787104 2.428066 28 C 7.443151 6.358438 5.234078 4.279080 2.803772 29 C 6.496333 5.572895 4.986730 3.768597 2.428314 30 C 5.126978 4.185902 3.810167 2.487694 1.406093 31 C 8.826285 7.775557 6.641301 5.711850 4.236563 32 H 6.656879 7.853046 9.888457 10.055939 11.403579 33 H 4.673762 5.281231 6.607655 7.219358 8.665516 34 H 3.901547 4.645010 6.318807 6.651244 8.025640 35 H 6.059481 7.148507 9.273730 9.008846 10.056145 36 H 1.084095 2.088079 4.470532 3.877523 4.939836 37 H 4.851372 3.500744 1.080851 2.241289 2.946184 38 H 6.224976 4.862913 2.719298 2.752411 2.170176 39 H 8.178369 6.896875 5.066298 4.661646 3.410534 40 H 6.977085 6.213890 5.932046 4.635829 3.411461 41 H 4.500897 3.800489 4.087974 2.679784 2.153313 42 H 2.703115 3.883244 6.090840 5.899388 7.095774 43 H 2.757308 3.448721 5.172195 5.346017 6.661632 26 27 28 29 30 26 C 0.000000 27 C 1.388886 0.000000 28 C 2.416920 1.404996 0.000000 29 C 2.797926 2.434384 1.405932 0.000000 30 C 2.423145 2.797180 2.416378 1.387758 0.000000 31 C 3.726347 2.457280 1.432791 2.458750 3.726174 32 H 12.534983 13.789439 14.019919 13.023973 11.692780 33 H 9.511728 10.865347 11.432669 10.746358 9.377319 34 H 9.034341 10.319391 10.701743 9.872034 8.523244 35 H 11.307771 12.343453 12.263759 11.124306 9.970145 36 H 6.270913 7.347161 7.339519 6.244198 4.940919 37 H 2.888446 4.224762 5.278447 5.317442 4.327490 38 H 1.083830 2.130913 3.390880 3.881623 3.413643 39 H 2.149161 1.083932 2.161540 3.416479 3.881105 40 H 3.882038 3.416216 2.162078 1.084121 2.149087 41 H 3.402304 3.880341 3.400660 2.146094 1.083199 42 H 8.300932 9.453959 9.568064 8.547885 7.258438 43 H 7.671896 8.924305 9.286833 8.477133 7.150384 31 32 33 34 35 31 C 0.000000 32 H 15.382782 0.000000 33 H 12.853034 4.172181 0.000000 34 H 12.091591 5.301213 3.924053 0.000000 35 H 13.477826 6.236435 7.399192 4.269215 0.000000 36 H 8.660381 6.851439 5.456840 4.524165 5.863179 37 H 6.612932 10.723586 7.214862 7.075021 10.208579 38 H 4.586261 12.528127 9.236912 8.946978 11.580558 39 H 2.680018 14.667218 11.576060 11.130134 13.309500 40 H 2.681346 13.371938 11.378906 10.387318 11.246272 41 H 4.601982 10.957227 8.960769 7.974713 9.110317 42 H 10.894057 4.604201 3.842088 4.550157 6.149531 43 H 10.663872 5.145535 2.773485 4.545231 7.263226 36 37 38 39 40 36 H 0.000000 37 H 5.548584 0.000000 38 H 6.625199 2.214775 0.000000 39 H 8.346967 4.663886 2.451689 0.000000 40 H 6.567711 6.342513 4.965701 4.311694 0.000000 41 H 4.135378 4.814984 4.308663 4.964271 2.477254 42 H 2.688506 7.063865 8.473011 10.384545 8.886717 43 H 3.309739 6.001736 7.634585 9.743907 9.010395 41 42 43 41 H 0.000000 42 H 6.525312 0.000000 43 H 6.645943 1.781513 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100068 0.0578078 0.0546158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7493986512 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.000032 -0.000017 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2924 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3016 857. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271581 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001259 -0.000000217 -0.000000429 2 9 -0.000000593 0.000002711 0.000000237 3 9 0.000001305 0.000000031 0.000000492 4 8 -0.000001134 0.000000089 -0.000000417 5 1 -0.000001293 0.000000703 -0.000000361 6 7 -0.000001418 -0.000000661 -0.000000594 7 7 -0.000000095 -0.000000642 -0.000000184 8 7 -0.000000586 -0.000000776 -0.000000310 9 7 0.000000221 -0.000000226 0.000000240 10 7 0.000001805 -0.000000717 0.000000510 11 6 -0.000000637 -0.000000625 -0.000000336 12 6 -0.000001326 -0.000000793 -0.000000687 13 6 -0.000000198 -0.000000835 -0.000000235 14 6 -0.000000315 -0.000000092 -0.000000216 15 6 0.000000032 0.000000736 0.000000132 16 6 -0.000000511 0.000001390 -0.000000003 17 6 -0.000000141 0.000002019 0.000000280 18 6 0.000000691 0.000002041 0.000000597 19 6 0.000001176 0.000001336 0.000000666 20 6 0.000000855 0.000000819 0.000000454 21 6 0.000000116 -0.000000069 0.000000018 22 6 -0.000000221 -0.000000241 -0.000000067 23 6 -0.000001001 -0.000000187 -0.000000394 24 6 -0.000000160 -0.000000411 -0.000000171 25 6 0.000000260 -0.000000440 -0.000000006 26 6 -0.000000151 -0.000000496 -0.000000240 27 6 0.000000251 -0.000000747 -0.000000062 28 6 0.000001069 -0.000000578 0.000000226 29 6 0.000001486 -0.000000338 0.000000369 30 6 0.000001078 -0.000000402 0.000000326 31 6 0.000001388 -0.000000538 0.000000700 32 1 -0.000000461 -0.000000544 -0.000000259 33 1 -0.000001822 -0.000000804 -0.000000814 34 1 -0.000001096 0.000001429 -0.000000168 35 1 0.000000920 0.000002603 0.000000768 36 1 0.000000741 -0.000000052 0.000000262 37 1 -0.000001434 -0.000000293 -0.000000656 38 1 -0.000000807 -0.000000539 -0.000000380 39 1 -0.000000101 -0.000000706 -0.000000123 40 1 0.000002094 -0.000000370 0.000000744 41 1 0.000001382 -0.000000245 0.000000491 42 1 0.000000402 -0.000000989 -0.000000008 43 1 -0.000000514 -0.000001336 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002711 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000035 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 DE= -2.27D-12 DEPred=-5.36D-12 R= 4.24D-01 Trust test= 4.24D-01 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00045 0.00248 0.00503 0.00672 0.00964 Eigenvalues --- 0.01191 0.01465 0.01498 0.01588 0.01735 Eigenvalues --- 0.01760 0.01775 0.01932 0.01970 0.02017 Eigenvalues --- 0.02019 0.02083 0.02088 0.02089 0.02127 Eigenvalues --- 0.02130 0.02148 0.02160 0.02167 0.02241 Eigenvalues --- 0.02292 0.02353 0.02377 0.02417 0.02426 Eigenvalues --- 0.02536 0.03925 0.04718 0.04924 0.05468 Eigenvalues --- 0.05704 0.06484 0.06853 0.07177 0.07524 Eigenvalues --- 0.07765 0.08274 0.09389 0.11348 0.12846 Eigenvalues --- 0.14507 0.15158 0.15811 0.15965 0.15982 Eigenvalues --- 0.16002 0.16005 0.16009 0.16056 0.16141 Eigenvalues --- 0.16233 0.17486 0.18422 0.19952 0.22038 Eigenvalues --- 0.22650 0.22884 0.23052 0.23344 0.23779 Eigenvalues --- 0.23918 0.24211 0.24251 0.24608 0.24949 Eigenvalues --- 0.24965 0.25063 0.25255 0.25591 0.25788 Eigenvalues --- 0.26573 0.28233 0.31215 0.33215 0.33488 Eigenvalues --- 0.34435 0.34611 0.35015 0.35073 0.35292 Eigenvalues --- 0.35386 0.35408 0.35497 0.35583 0.35713 Eigenvalues --- 0.35928 0.36002 0.36300 0.36596 0.38519 Eigenvalues --- 0.39159 0.39603 0.40506 0.41320 0.41907 Eigenvalues --- 0.42477 0.42567 0.44035 0.44864 0.44967 Eigenvalues --- 0.45653 0.46003 0.46140 0.46309 0.47736 Eigenvalues --- 0.48288 0.49557 0.50544 0.50758 0.51260 Eigenvalues --- 0.52078 0.52902 0.53433 0.54299 0.55685 Eigenvalues --- 0.58879 0.65019 1.25727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.27561638D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38596 0.61404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38061 0.00000 -0.00000 0.00000 0.00000 3.38061 R2 3.19880 -0.00000 -0.00000 -0.00000 -0.00000 3.19880 R3 2.56606 -0.00000 0.00000 -0.00000 -0.00000 2.56606 R4 2.62002 -0.00000 -0.00000 0.00000 -0.00000 2.62002 R5 1.83173 0.00000 -0.00000 0.00000 0.00000 1.83173 R6 2.68117 0.00000 -0.00000 0.00000 0.00000 2.68117 R7 2.57924 0.00000 -0.00000 0.00000 -0.00000 2.57924 R8 2.50327 -0.00000 0.00000 -0.00000 -0.00000 2.50327 R9 2.57744 0.00000 -0.00000 0.00000 0.00000 2.57744 R10 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R11 2.55449 0.00000 -0.00000 0.00000 0.00000 2.55449 R12 2.73987 0.00000 -0.00000 0.00000 0.00000 2.73987 R13 2.54568 0.00000 0.00000 -0.00000 0.00000 2.54568 R14 2.53574 -0.00000 -0.00000 -0.00000 -0.00000 2.53574 R15 2.19943 -0.00000 0.00000 -0.00000 -0.00000 2.19943 R16 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R17 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R18 2.94821 0.00000 0.00000 -0.00000 0.00000 2.94821 R19 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06369 R21 2.96748 0.00000 0.00000 -0.00000 0.00000 2.96748 R22 2.80871 0.00000 0.00000 0.00000 0.00000 2.80871 R23 2.64854 0.00000 -0.00000 0.00000 0.00000 2.64854 R24 2.64333 0.00000 -0.00000 0.00000 0.00000 2.64333 R25 2.62665 -0.00000 -0.00000 0.00000 0.00000 2.62665 R26 2.04580 0.00000 -0.00000 0.00000 0.00000 2.04580 R27 2.64221 -0.00000 -0.00000 -0.00000 -0.00000 2.64221 R28 2.62528 -0.00000 0.00000 -0.00000 -0.00000 2.62527 R29 2.05920 0.00000 -0.00000 0.00000 -0.00000 2.05920 R30 2.59179 -0.00000 0.00000 -0.00000 -0.00000 2.59179 R31 2.61125 0.00000 -0.00000 0.00000 0.00000 2.61125 R32 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R33 2.66360 -0.00000 -0.00000 -0.00000 -0.00000 2.66360 R34 2.04251 -0.00000 -0.00000 -0.00000 -0.00000 2.04251 R35 2.78828 -0.00000 -0.00000 -0.00000 -0.00000 2.78828 R36 2.65559 -0.00000 0.00000 -0.00000 -0.00000 2.65559 R37 2.65713 -0.00000 -0.00000 -0.00000 -0.00000 2.65713 R38 2.62461 0.00000 -0.00000 0.00000 0.00000 2.62461 R39 2.04814 -0.00000 0.00000 -0.00000 0.00000 2.04814 R40 2.65506 0.00000 0.00000 0.00000 0.00000 2.65506 R41 2.04833 0.00000 -0.00000 0.00000 0.00000 2.04833 R42 2.65683 0.00000 0.00000 0.00000 0.00000 2.65683 R43 2.70758 0.00000 -0.00000 0.00000 0.00000 2.70758 R44 2.62248 0.00000 0.00000 -0.00000 0.00000 2.62248 R45 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R46 2.04695 -0.00000 0.00000 -0.00000 0.00000 2.04695 A1 1.55061 -0.00000 0.00000 -0.00000 -0.00000 1.55061 A2 1.90999 -0.00000 0.00000 -0.00000 -0.00000 1.90999 A3 1.78927 0.00000 -0.00000 0.00000 0.00000 1.78927 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91156 -0.00000 0.00000 -0.00000 -0.00000 1.91156 A6 2.11348 0.00000 0.00000 -0.00000 -0.00000 2.11348 A7 2.25785 -0.00000 -0.00000 0.00000 0.00000 2.25785 A8 1.96357 -0.00000 -0.00000 0.00000 -0.00000 1.96357 A9 2.01085 0.00000 -0.00000 0.00000 0.00000 2.01085 A10 2.15054 -0.00000 0.00000 -0.00000 0.00000 2.15054 A11 2.12176 -0.00000 -0.00000 0.00000 -0.00000 2.12176 A12 1.92756 0.00000 -0.00000 -0.00000 -0.00000 1.92756 A13 2.21433 0.00000 -0.00000 0.00000 0.00000 2.21433 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.96579 -0.00000 0.00000 -0.00000 0.00000 1.96579 A16 1.87681 0.00000 0.00000 -0.00000 0.00000 1.87681 A17 1.90423 0.00000 -0.00000 0.00000 0.00000 1.90423 A18 1.91824 0.00000 -0.00000 0.00000 -0.00000 1.91824 A19 1.88430 -0.00000 -0.00000 0.00000 0.00000 1.88430 A20 1.91428 0.00000 0.00000 -0.00000 0.00000 1.91428 A21 1.83057 -0.00000 0.00000 -0.00000 -0.00000 1.83057 A22 1.95443 0.00000 0.00000 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-0.00000 -0.00349 D95 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13931 D98 -0.00192 -0.00000 -0.00000 -0.00000 -0.00000 -0.00192 D99 0.00102 -0.00000 0.00000 -0.00000 0.00000 0.00102 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D102 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D103 0.00040 0.00000 0.00000 -0.00000 0.00000 0.00040 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D106 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.075632D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175507 5.334785 7.729378 2 9 0 -0.348955 7.450402 1.363804 3 9 0 2.900853 10.173045 4.809038 4 8 0 2.668075 5.922900 5.013988 5 1 0 1.719928 5.726694 4.968411 6 7 0 5.257667 6.048864 1.670430 7 7 0 4.960447 8.129448 2.530001 8 7 0 4.756080 7.179920 3.487562 9 7 0 1.851989 7.721628 8.754061 10 7 0 -0.048325 9.149881 16.000778 11 6 0 5.257230 7.398425 1.466566 12 6 0 4.935069 5.951924 2.951561 13 6 0 4.374967 7.547535 4.837286 14 6 0 2.855606 7.325735 5.113566 15 6 0 1.976337 8.111343 4.076448 16 6 0 1.168964 7.414850 3.166846 17 6 0 0.429480 8.138151 2.238411 18 6 0 0.424229 9.536169 2.216660 19 6 0 1.249342 10.226091 3.095962 20 6 0 2.009771 9.506538 3.981993 21 6 0 2.499507 7.840911 6.461486 22 6 0 2.167798 7.118403 7.591689 23 6 0 1.760551 5.493354 9.362785 24 6 0 1.629984 6.843913 9.744472 25 6 0 1.271971 7.317829 11.095142 26 6 0 1.093135 6.424460 12.165058 27 6 0 0.753705 6.890827 13.428503 28 6 0 0.587591 8.269519 13.642111 29 6 0 0.765970 9.172176 12.579079 30 6 0 1.104910 8.695647 11.320543 31 6 0 0.236814 8.755025 14.943699 32 1 0 5.487619 7.853634 0.512950 33 1 0 4.821233 5.043586 3.524037 34 1 0 1.136069 6.333344 3.131268 35 1 0 -0.263431 10.037928 1.536385 36 1 0 2.498643 8.917892 6.585480 37 1 0 1.623046 4.614740 9.977086 38 1 0 1.220615 5.357375 12.024468 39 1 0 0.618274 6.195007 14.248504 40 1 0 0.638119 10.235914 12.744713 41 1 0 1.242908 9.386382 10.497645 42 1 0 4.626951 8.595994 4.974655 43 1 0 4.938757 6.937812 5.546492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167236 0.000000 3 F 5.697654 5.462937 0.000000 4 O 2.821674 4.975899 4.261447 0.000000 5 H 2.825612 4.499404 4.603262 0.969307 0.000000 6 N 6.835237 5.787274 5.693357 4.230985 4.847275 7 N 6.526833 5.478217 3.689475 4.036584 4.713813 8 N 5.296875 5.535783 3.761245 2.875733 3.677363 9 N 2.617567 7.715804 4.761593 4.229606 4.281162 10 N 9.376377 14.738372 11.618931 11.768679 11.685805 11 C 7.278629 5.607368 4.941978 4.633044 5.250725 12 C 5.551899 5.717282 5.040448 3.064915 3.802045 13 C 4.254184 5.864295 3.011164 2.363079 3.222093 14 C 3.356916 4.934112 2.863907 1.418813 1.966663 15 C 4.592694 3.633492 2.375297 2.479267 2.558885 16 C 5.114342 2.357181 3.647448 2.808057 2.529638 17 C 6.407666 1.357902 4.105680 4.197913 3.864360 18 C 7.149032 2.382352 3.641388 5.090737 4.874738 19 C 6.800823 3.641342 2.380113 4.920273 4.896130 20 C 5.610159 4.079976 1.386457 3.786930 3.917174 21 C 2.827223 5.852571 2.886262 2.408824 2.703132 22 C 1.788940 6.725386 4.196588 2.885143 3.003169 23 C 1.692735 8.500808 6.628454 4.463199 4.400752 24 C 2.575979 8.632475 6.087424 4.929846 4.905815 25 C 4.009640 9.866302 7.093703 6.393386 6.345802 26 C 4.694057 10.945285 8.451671 7.339605 7.257511 27 C 6.076415 12.127900 9.469867 8.683650 8.594297 28 C 6.789297 12.341187 9.327259 9.180389 9.109402 29 C 6.342867 11.401313 8.119913 8.450231 8.408545 30 C 5.033690 10.139083 6.914319 7.064294 7.038644 31 C 8.216021 13.654989 10.574461 10.608069 10.529804 32 H 8.330157 5.912034 5.525161 5.651275 6.210516 33 H 4.976902 6.098378 5.625872 2.762107 3.488688 34 H 4.818731 2.564575 4.546722 2.461735 2.020894 35 H 8.149916 2.594685 4.554252 6.133588 5.856556 36 H 3.775125 6.126029 2.211996 3.386484 3.661290 37 H 2.424020 9.280000 7.696510 5.237912 5.131535 38 H 4.400015 10.976979 8.836080 7.180654 7.083336 39 H 6.757512 12.981797 10.494688 9.463193 9.356981 40 H 7.179011 11.758336 8.252203 9.082231 9.053962 41 H 4.994845 9.471488 5.977279 6.640580 6.647802 42 H 4.922759 6.253821 2.343914 3.314239 4.084569 43 H 3.869139 6.761474 3.894050 2.543542 3.487383 6 7 8 9 10 6 N 0.000000 7 N 2.270690 0.000000 8 N 2.198374 1.363925 0.000000 9 N 8.035833 6.969057 6.038477 0.000000 10 N 15.592586 14.408016 13.547828 7.626664 0.000000 11 C 1.364873 1.324148 2.093638 8.050324 15.571122 12 C 1.324675 2.218100 1.351780 6.804869 14.329802 13 C 3.613054 2.450505 1.449877 4.662280 12.114313 14 C 4.388107 3.427990 2.505385 3.796997 11.414540 15 C 4.561784 3.361062 2.990202 4.695467 12.139500 16 C 4.563187 3.910443 3.609079 5.637164 13.007765 17 C 5.291419 4.540348 4.604134 6.682120 13.807775 18 C 5.985131 4.759656 5.092351 6.933158 13.797625 19 C 5.962218 4.299829 4.661515 6.216881 13.014471 20 C 5.277089 3.565269 3.633156 5.097395 12.198941 21 C 5.811462 4.647155 3.791207 2.385249 9.960068 22 C 6.764060 5.868712 4.852509 1.347117 8.930335 23 C 8.468219 7.992200 6.807051 2.311732 7.791353 24 C 8.887201 8.049421 7.002450 1.341858 6.875724 25 C 10.311220 9.360835 8.368591 2.445432 5.400450 26 C 11.296974 10.521283 9.449170 3.727385 4.841859 27 C 12.619305 11.747690 10.720303 4.873075 3.516131 28 C 13.040785 11.942382 11.030793 5.078574 2.596678 29 C 12.203649 10.939144 10.126487 4.232527 3.517329 30 C 10.833999 9.615580 8.774056 2.844938 4.841578 31 C 14.446866 13.296765 12.415627 6.479839 1.163887 32 H 2.156348 2.102969 3.136456 9.008393 16.498478 33 H 2.153351 3.245001 2.137639 6.583424 14.008687 34 H 4.382071 4.267713 3.734718 5.835725 13.227244 35 H 6.812718 5.649643 6.096785 7.869886 14.493225 36 H 6.324654 4.809265 4.208760 2.559679 9.756470 37 H 9.179745 8.885409 7.649182 3.346783 7.723073 38 H 11.134723 10.574291 9.418065 4.084591 5.639534 39 H 13.407211 12.645942 11.571058 5.834512 3.499442 40 H 12.708712 11.289821 10.582606 4.870361 3.500376 41 H 10.255586 8.881628 8.145680 2.486457 5.657534 42 H 4.219429 2.511020 2.057519 4.769575 11.989178 43 H 3.989460 3.243406 2.081149 4.520067 11.792216 11 12 13 14 15 11 C 0.000000 12 C 2.097943 0.000000 13 C 3.487460 2.532913 0.000000 14 C 4.367344 3.299362 1.560123 0.000000 15 C 4.252528 3.831782 2.578794 1.570321 0.000000 16 C 4.427769 4.045991 3.617517 2.577289 1.401545 17 C 4.944705 5.058507 4.761286 3.848716 2.402470 18 C 5.337649 5.808147 5.141077 4.380602 2.810335 19 C 5.168539 5.645701 4.469497 3.881092 2.441728 20 C 4.617088 4.717461 3.188004 2.598422 1.398789 21 C 5.722766 4.671167 2.498288 1.486304 2.456674 22 C 6.865867 5.527137 3.555627 2.580147 3.657801 23 C 8.843434 7.168796 5.615600 4.755273 5.903032 24 C 9.054730 7.606765 5.666612 4.814519 5.818319 25 C 10.421050 9.033378 6.988714 6.187667 7.098441 26 C 11.521546 9.993612 8.107278 7.324079 8.309706 27 C 12.791690 11.319526 9.346326 8.587509 9.510280 28 C 13.069362 11.771137 9.611993 8.875286 9.667241 29 C 12.116334 10.974539 8.694807 7.969304 8.653617 30 C 10.771509 9.604062 7.351466 6.593039 7.319680 31 C 14.445693 13.181136 10.987353 10.272899 11.024401 32 H 1.081516 3.141439 4.475665 5.326522 5.009395 33 H 3.157301 1.079707 2.862436 3.405656 4.220157 34 H 4.570514 3.822326 3.856840 2.805557 2.181902 35 H 6.119604 6.761845 6.213915 5.466315 3.896179 36 H 6.010147 5.285689 2.907688 2.197480 2.686739 37 H 9.663600 7.881343 6.526247 5.702853 6.867939 38 H 11.486055 9.821828 8.148762 7.369410 8.445500 39 H 13.650864 12.096063 10.223165 9.472661 10.439704 40 H 12.513358 11.520511 9.149798 8.462907 9.024602 41 H 10.081029 9.075843 6.725385 5.986265 6.587519 42 H 3.760069 3.343495 1.087030 2.184152 2.840320 43 H 4.118177 2.775906 1.092060 2.162737 3.509151 16 17 18 19 20 16 C 0.000000 17 C 1.389961 0.000000 18 C 2.440794 1.398198 0.000000 19 C 2.813283 2.401471 1.389236 0.000000 20 C 2.397203 2.722110 2.373020 1.371518 0.000000 21 C 3.578620 4.712507 5.019883 4.310307 3.026886 22 C 4.545854 5.720072 6.146264 5.541918 4.331059 23 C 6.513968 7.715141 8.318486 7.869765 6.717193 24 C 6.618434 7.710851 8.085174 7.469050 6.359243 25 C 7.929559 8.934451 9.190601 8.511486 7.478750 26 C 9.052869 10.095320 10.445132 9.834902 8.792154 27 C 10.283416 11.264063 11.524401 10.868811 9.882115 28 C 10.526140 11.405553 11.496609 10.746504 9.842291 29 C 9.583356 10.397685 10.374440 9.553737 8.693027 30 C 8.253928 9.124261 9.167905 8.367010 7.438457 31 C 11.889459 12.721714 12.752366 11.981574 11.129562 32 H 5.087876 5.351909 5.601024 5.501227 5.182835 33 H 4.369159 5.524189 6.420763 6.308726 5.294524 34 H 1.082591 2.133961 3.406070 3.894555 3.399448 35 H 3.404511 2.140589 1.089684 2.180864 3.380950 36 H 3.964118 4.877134 4.875658 3.930505 2.713603 37 H 7.377410 8.586392 9.267246 8.886889 7.747283 38 H 9.093588 10.204191 10.690634 10.169732 9.084037 39 H 11.162188 12.167736 12.488647 11.875483 10.876753 40 H 9.998786 10.715714 10.553449 9.668096 8.899364 41 H 7.591641 8.392538 8.322702 7.449165 6.561725 42 H 4.076880 5.031443 5.114034 4.194634 2.943484 43 H 4.483483 5.719947 6.182250 5.516309 4.198210 21 22 23 24 25 21 C 0.000000 22 C 1.381814 0.000000 23 C 3.804552 2.437912 0.000000 24 C 3.539502 2.235859 1.409518 0.000000 25 C 4.821954 3.621666 2.562905 1.475493 0.000000 26 C 6.042760 4.748911 3.027398 2.514634 1.405279 27 C 7.244986 6.009979 4.415511 3.787103 2.428066 28 C 7.443152 6.358438 5.234077 4.279080 2.803772 29 C 6.496335 5.572895 4.986729 3.768597 2.428313 30 C 5.126979 4.185903 3.810166 2.487694 1.406093 31 C 8.826286 7.775557 6.641301 5.711850 4.236563 32 H 6.656880 7.853045 9.888455 10.055938 11.403578 33 H 4.673761 5.281228 6.607650 7.219353 8.665511 34 H 3.901547 4.645012 6.318810 6.651248 8.025645 35 H 6.059482 7.148511 9.273736 9.008854 10.056154 36 H 1.084096 2.088080 4.470532 3.877523 4.939837 37 H 4.851372 3.500743 1.080851 2.241288 2.946183 38 H 6.224973 4.862911 2.719298 2.752410 2.170175 39 H 8.178368 6.896875 5.066298 4.661646 3.410534 40 H 6.977087 6.213892 5.932045 4.635829 3.411461 41 H 4.500900 3.800491 4.087973 2.679784 2.153313 42 H 2.703115 3.883243 6.090838 5.899386 7.095771 43 H 2.757307 3.448719 5.172189 5.346011 6.661626 26 27 28 29 30 26 C 0.000000 27 C 1.388886 0.000000 28 C 2.416920 1.404996 0.000000 29 C 2.797926 2.434384 1.405932 0.000000 30 C 2.423145 2.797180 2.416378 1.387758 0.000000 31 C 3.726347 2.457281 1.432792 2.458750 3.726174 32 H 12.534977 13.789433 14.019918 13.023977 11.692784 33 H 9.511717 10.865336 11.432663 10.746357 9.377319 34 H 9.034351 10.319402 10.701749 9.872035 8.523243 35 H 11.307789 12.343471 12.263772 11.124310 9.970146 36 H 6.270912 7.347161 7.339520 6.244201 4.940922 37 H 2.888445 4.224761 5.278445 5.317440 4.327488 38 H 1.083830 2.130913 3.390880 3.881623 3.413643 39 H 2.149161 1.083932 2.161540 3.416479 3.881105 40 H 3.882038 3.416217 2.162079 1.084121 2.149087 41 H 3.402304 3.880341 3.400660 2.146094 1.083199 42 H 8.300922 9.453950 9.568062 8.547890 7.258443 43 H 7.671881 8.924291 9.286827 8.477135 7.150387 31 32 33 34 35 31 C 0.000000 32 H 15.382782 0.000000 33 H 12.853029 4.172181 0.000000 34 H 12.091597 5.301213 3.924051 0.000000 35 H 13.477839 6.236436 7.399191 4.269215 0.000000 36 H 8.660383 6.851441 5.456840 4.524165 5.863181 37 H 6.612930 10.723584 7.214856 7.075025 10.208585 38 H 4.586261 12.528116 9.236896 8.946993 11.580581 39 H 2.680018 14.667209 11.576046 11.130148 13.309524 40 H 2.681346 13.371946 11.378909 10.387316 11.246270 41 H 4.601982 10.957236 8.960775 7.974707 9.110309 42 H 10.894055 4.604201 3.842089 4.550156 6.149529 43 H 10.663866 5.145534 2.773486 4.545231 7.263225 36 37 38 39 40 36 H 0.000000 37 H 5.548584 0.000000 38 H 6.625196 2.214776 0.000000 39 H 8.346966 4.663885 2.451689 0.000000 40 H 6.567715 6.342510 4.965701 4.311694 0.000000 41 H 4.135382 4.814982 4.308663 4.964271 2.477255 42 H 2.688507 7.063863 8.472995 10.384533 8.886727 43 H 3.309739 6.001731 7.634562 9.743889 9.010403 41 42 43 41 H 0.000000 42 H 6.525325 0.000000 43 H 6.645955 1.781513 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100069 0.0578078 0.0546158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7492860308 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= -0.000020 0.000011 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3362 228. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2924 230. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271581 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001234 -0.000000187 -0.000000533 2 9 -0.000000609 0.000002697 0.000000221 3 9 0.000001324 0.000000033 0.000000507 4 8 -0.000001152 0.000000138 -0.000000419 5 1 -0.000001293 0.000000675 -0.000000365 6 7 -0.000001413 -0.000000641 -0.000000632 7 7 -0.000000103 -0.000000661 -0.000000182 8 7 -0.000000579 -0.000000778 -0.000000288 9 7 0.000000257 -0.000000219 0.000000021 10 7 0.000001791 -0.000000698 0.000000561 11 6 -0.000000632 -0.000000647 -0.000000344 12 6 -0.000001326 -0.000000751 -0.000000668 13 6 -0.000000238 -0.000000843 -0.000000214 14 6 -0.000000338 0.000000020 -0.000000095 15 6 0.000000043 0.000000723 0.000000131 16 6 -0.000000456 0.000001405 0.000000058 17 6 -0.000000140 0.000002079 0.000000276 18 6 0.000000712 0.000002075 0.000000627 19 6 0.000001157 0.000001287 0.000000642 20 6 0.000000812 0.000000752 0.000000413 21 6 0.000000105 -0.000000106 0.000000030 22 6 -0.000000193 -0.000000134 -0.000000120 23 6 -0.000000994 -0.000000337 -0.000000404 24 6 -0.000000154 -0.000000253 -0.000000112 25 6 0.000000239 -0.000000377 0.000000050 26 6 -0.000000177 -0.000000519 -0.000000155 27 6 0.000000213 -0.000000588 0.000000002 28 6 0.000001045 -0.000000555 0.000000314 29 6 0.000001476 -0.000000434 0.000000487 30 6 0.000001076 -0.000000361 0.000000343 31 6 0.000001468 -0.000000648 0.000000410 32 1 -0.000000465 -0.000000543 -0.000000257 33 1 -0.000001820 -0.000000818 -0.000000806 34 1 -0.000001099 0.000001427 -0.000000172 35 1 0.000000921 0.000002594 0.000000776 36 1 0.000000743 -0.000000144 0.000000257 37 1 -0.000001454 -0.000000390 -0.000000584 38 1 -0.000000820 -0.000000585 -0.000000398 39 1 -0.000000114 -0.000000704 -0.000000160 40 1 0.000002119 -0.000000387 0.000000732 41 1 0.000001404 -0.000000249 0.000000488 42 1 0.000000407 -0.000001021 -0.000000017 43 1 -0.000000509 -0.000001329 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002697 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000012 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 33 DE= 1.82D-12 DEPred=-6.08D-12 R=-2.99D-01 Trust test=-2.99D-01 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00240 0.00504 0.00685 0.00963 Eigenvalues --- 0.01194 0.01456 0.01498 0.01593 0.01735 Eigenvalues --- 0.01760 0.01771 0.01934 0.01970 0.02017 Eigenvalues --- 0.02019 0.02083 0.02087 0.02096 0.02127 Eigenvalues --- 0.02130 0.02147 0.02160 0.02167 0.02239 Eigenvalues --- 0.02293 0.02343 0.02381 0.02418 0.02426 Eigenvalues --- 0.02535 0.03951 0.04723 0.04926 0.05475 Eigenvalues --- 0.05699 0.06507 0.06837 0.07188 0.07618 Eigenvalues --- 0.07792 0.08274 0.09392 0.11513 0.12866 Eigenvalues --- 0.14655 0.15220 0.15816 0.15965 0.15983 Eigenvalues --- 0.16002 0.16005 0.16009 0.16057 0.16137 Eigenvalues --- 0.16237 0.17522 0.18600 0.19907 0.22038 Eigenvalues --- 0.22650 0.22886 0.23051 0.23343 0.23783 Eigenvalues --- 0.23925 0.24217 0.24265 0.24619 0.24947 Eigenvalues --- 0.24965 0.25064 0.25270 0.25611 0.25789 Eigenvalues --- 0.26579 0.28255 0.31168 0.33226 0.33461 Eigenvalues --- 0.34439 0.34691 0.35014 0.35077 0.35299 Eigenvalues --- 0.35387 0.35409 0.35502 0.35581 0.35722 Eigenvalues --- 0.35918 0.35985 0.36309 0.36884 0.38497 Eigenvalues --- 0.39173 0.39631 0.40605 0.41241 0.41901 Eigenvalues --- 0.42459 0.42646 0.44039 0.44880 0.44986 Eigenvalues --- 0.45707 0.46007 0.46135 0.46323 0.47823 Eigenvalues --- 0.48256 0.49628 0.50580 0.50795 0.51344 Eigenvalues --- 0.52314 0.52868 0.53409 0.54340 0.55733 Eigenvalues --- 0.58878 0.65064 1.25778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.74517258D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73415 0.26585 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38061 0.00000 -0.00000 0.00000 -0.00000 3.38061 R2 3.19880 0.00000 0.00000 0.00000 0.00000 3.19880 R3 2.56606 -0.00000 0.00000 -0.00000 -0.00000 2.56606 R4 2.62002 0.00000 0.00000 -0.00000 -0.00000 2.62002 R5 1.83173 0.00000 -0.00000 0.00000 0.00000 1.83173 R6 2.68117 -0.00000 -0.00000 0.00000 0.00000 2.68117 R7 2.57924 -0.00000 0.00000 -0.00000 -0.00000 2.57924 R8 2.50327 -0.00000 0.00000 -0.00000 -0.00000 2.50327 R9 2.57744 0.00000 -0.00000 0.00000 0.00000 2.57744 R10 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R11 2.55449 0.00000 -0.00000 0.00000 0.00000 2.55449 R12 2.73987 0.00000 -0.00000 0.00000 -0.00000 2.73987 R13 2.54568 -0.00000 -0.00000 0.00000 -0.00000 2.54568 R14 2.53574 0.00000 0.00000 -0.00000 0.00000 2.53574 R15 2.19943 0.00000 0.00000 -0.00000 -0.00000 2.19943 R16 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94821 -0.00000 -0.00000 0.00000 -0.00000 2.94821 R19 2.05419 -0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06369 -0.00000 -0.00000 0.00000 0.00000 2.06369 R21 2.96748 -0.00000 -0.00000 0.00000 0.00000 2.96748 R22 2.80871 -0.00000 -0.00000 0.00000 -0.00000 2.80871 R23 2.64854 -0.00000 -0.00000 0.00000 -0.00000 2.64854 R24 2.64333 -0.00000 -0.00000 0.00000 0.00000 2.64333 R25 2.62665 0.00000 -0.00000 0.00000 0.00000 2.62665 R26 2.04580 0.00000 -0.00000 0.00000 0.00000 2.04580 R27 2.64221 -0.00000 0.00000 -0.00000 -0.00000 2.64221 R28 2.62527 -0.00000 0.00000 -0.00000 -0.00000 2.62527 R29 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R30 2.59179 -0.00000 0.00000 -0.00000 -0.00000 2.59179 R31 2.61125 -0.00000 -0.00000 0.00000 0.00000 2.61125 R32 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R33 2.66360 0.00000 0.00000 -0.00000 0.00000 2.66360 R34 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R35 2.78828 0.00000 0.00000 0.00000 0.00000 2.78828 R36 2.65559 0.00000 0.00000 -0.00000 0.00000 2.65559 R37 2.65713 -0.00000 0.00000 -0.00000 -0.00000 2.65713 R38 2.62461 0.00000 -0.00000 0.00000 0.00000 2.62461 R39 2.04814 0.00000 -0.00000 0.00000 -0.00000 2.04814 R40 2.65506 -0.00000 -0.00000 0.00000 -0.00000 2.65506 R41 2.04833 -0.00000 -0.00000 0.00000 0.00000 2.04833 R42 2.65683 -0.00000 -0.00000 0.00000 0.00000 2.65683 R43 2.70758 -0.00000 -0.00000 0.00000 0.00000 2.70758 R44 2.62248 -0.00000 -0.00000 0.00000 0.00000 2.62248 R45 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R46 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 A1 1.55061 0.00000 0.00000 -0.00000 0.00000 1.55061 A2 1.90999 0.00000 0.00000 -0.00000 0.00000 1.90999 A3 1.78927 0.00000 -0.00000 0.00000 -0.00000 1.78927 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91156 -0.00000 0.00000 -0.00000 -0.00000 1.91156 A6 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A7 2.25785 0.00000 -0.00000 0.00000 0.00000 2.25785 A8 1.96357 0.00000 0.00000 -0.00000 0.00000 1.96357 A9 2.01085 0.00000 -0.00000 0.00000 0.00000 2.01085 A10 2.15054 0.00000 -0.00000 0.00000 0.00000 2.15054 A11 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.21433 0.00000 -0.00000 0.00000 0.00000 2.21433 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.96579 0.00000 -0.00000 0.00000 0.00000 1.96579 A16 1.87681 -0.00000 -0.00000 -0.00000 -0.00000 1.87681 A17 1.90423 -0.00000 -0.00000 -0.00000 -0.00000 1.90423 A18 1.91824 -0.00000 0.00000 -0.00000 0.00000 1.91824 A19 1.88430 0.00000 -0.00000 0.00000 0.00000 1.88430 A20 1.91428 0.00000 -0.00000 -0.00000 -0.00000 1.91428 A21 1.83057 0.00000 0.00000 -0.00000 -0.00000 1.83057 A22 1.95443 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 2.10851 A60 2.06842 -0.00000 -0.00000 -0.00000 -0.00000 2.06842 A61 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A62 2.09805 0.00000 -0.00000 0.00000 0.00000 2.09805 A63 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A64 2.09446 0.00000 -0.00000 -0.00000 -0.00000 2.09446 A65 2.09389 -0.00000 -0.00000 0.00000 -0.00000 2.09389 A66 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A67 2.09004 0.00000 0.00000 -0.00000 0.00000 2.09004 A68 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A69 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A70 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A71 2.08052 0.00000 -0.00000 0.00000 0.00000 2.08052 A72 2.09567 -0.00000 -0.00000 -0.00000 -0.00000 2.09567 A73 3.14204 -0.00000 -0.00000 -0.00000 -0.00000 3.14204 A74 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00690 0.00000 0.00000 -0.00000 0.00000 -0.00690 D2 3.08598 0.00000 0.00000 0.00000 0.00000 3.08598 D3 0.00178 -0.00000 0.00000 -0.00000 0.00000 0.00178 D4 3.13772 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0.00000 -0.00000 3.13667 D77 -3.13169 0.00000 -0.00000 0.00000 -0.00000 -3.13169 D78 0.00126 -0.00000 -0.00000 0.00000 -0.00000 0.00126 D79 -3.09075 -0.00000 -0.00001 -0.00000 -0.00001 -3.09075 D80 0.05091 -0.00000 -0.00001 -0.00000 -0.00001 0.05090 D81 0.05997 -0.00000 -0.00001 0.00000 -0.00001 0.05997 D82 -3.08155 -0.00000 -0.00001 0.00000 -0.00001 -3.08156 D83 -3.13945 0.00000 0.00000 -0.00000 0.00000 -3.13945 D84 0.00644 -0.00000 -0.00000 -0.00000 -0.00000 0.00644 D85 0.00207 0.00000 -0.00000 -0.00000 -0.00000 0.00207 D86 -3.13522 -0.00000 -0.00000 -0.00000 -0.00000 -3.13522 D87 3.13959 0.00000 -0.00000 0.00000 0.00000 3.13959 D88 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 D89 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D90 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D91 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D92 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13671 D94 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D96 3.14106 0.00000 -0.00000 0.00000 -0.00000 3.14106 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D98 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D99 0.00102 0.00000 -0.00000 -0.00000 -0.00000 0.00102 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D102 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D106 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.157856D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175510 5.334785 7.729378 2 9 0 -0.348956 7.450399 1.363806 3 9 0 2.900852 10.173045 4.809038 4 8 0 2.668077 5.922899 5.013988 5 1 0 1.719930 5.726694 4.968412 6 7 0 5.257667 6.048866 1.670428 7 7 0 4.960446 8.129449 2.530000 8 7 0 4.756080 7.179922 3.487561 9 7 0 1.851990 7.721627 8.754062 10 7 0 -0.048327 9.149882 16.000777 11 6 0 5.257229 7.398427 1.466564 12 6 0 4.935069 5.951926 2.951559 13 6 0 4.374967 7.547536 4.837286 14 6 0 2.855607 7.325734 5.113566 15 6 0 1.976337 8.111342 4.076449 16 6 0 1.168964 7.414849 3.166847 17 6 0 0.429479 8.138149 2.238412 18 6 0 0.424227 9.536167 2.216661 19 6 0 1.249340 10.226090 3.095963 20 6 0 2.009770 9.506537 3.981993 21 6 0 2.499509 7.840911 6.461486 22 6 0 2.167800 7.118402 7.591689 23 6 0 1.760553 5.493354 9.362785 24 6 0 1.629985 6.843913 9.744472 25 6 0 1.271971 7.317829 11.095143 26 6 0 1.093128 6.424460 12.165056 27 6 0 0.753698 6.890827 13.428502 28 6 0 0.587590 8.269520 13.642110 29 6 0 0.765976 9.172177 12.579079 30 6 0 1.104916 8.695648 11.320544 31 6 0 0.236813 8.755025 14.943698 32 1 0 5.487617 7.853637 0.512949 33 1 0 4.821235 5.043587 3.524036 34 1 0 1.136070 6.333343 3.131269 35 1 0 -0.263434 10.037925 1.536387 36 1 0 2.498643 8.917891 6.585480 37 1 0 1.623049 4.614739 9.977087 38 1 0 1.220603 5.357375 12.024466 39 1 0 0.618261 6.195007 14.248502 40 1 0 0.638130 10.235915 12.744715 41 1 0 1.242919 9.386382 10.497647 42 1 0 4.626951 8.595996 4.974655 43 1 0 4.938759 6.937813 5.546491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167235 0.000000 3 F 5.697655 5.462937 0.000000 4 O 2.821674 4.975899 4.261447 0.000000 5 H 2.825611 4.499404 4.603262 0.969307 0.000000 6 N 6.835238 5.787274 5.693356 4.230985 4.847275 7 N 6.526833 5.478217 3.689475 4.036584 4.713813 8 N 5.296875 5.535783 3.761244 2.875733 3.677363 9 N 2.617567 7.715803 4.761593 4.229606 4.281161 10 N 9.376377 14.738370 11.618931 11.768679 11.685805 11 C 7.278630 5.607367 4.941978 4.633045 5.250725 12 C 5.551899 5.717282 5.040448 3.064916 3.802045 13 C 4.254184 5.864295 3.011164 2.363079 3.222093 14 C 3.356916 4.934112 2.863907 1.418813 1.966663 15 C 4.592694 3.633492 2.375297 2.479267 2.558885 16 C 5.114342 2.357181 3.647448 2.808057 2.529638 17 C 6.407666 1.357902 4.105680 4.197913 3.864360 18 C 7.149032 2.382352 3.641388 5.090737 4.874738 19 C 6.800823 3.641342 2.380113 4.920273 4.896130 20 C 5.610159 4.079975 1.386457 3.786930 3.917174 21 C 2.827223 5.852571 2.886262 2.408824 2.703132 22 C 1.788940 6.725386 4.196588 2.885143 3.003169 23 C 1.692735 8.500807 6.628454 4.463199 4.400751 24 C 2.575979 8.632474 6.087424 4.929846 4.905815 25 C 4.009640 9.866301 7.093703 6.393386 6.345802 26 C 4.694058 10.945281 8.451672 7.339605 7.257509 27 C 6.076415 12.127896 9.469867 8.683650 8.594296 28 C 6.789297 12.341185 9.327259 9.180389 9.109402 29 C 6.342867 11.401314 8.119912 8.450231 8.408546 30 C 5.033690 10.139084 6.914318 7.064294 7.038644 31 C 8.216021 13.654986 10.574461 10.608069 10.529804 32 H 8.330158 5.912034 5.525160 5.651275 6.210516 33 H 4.976903 6.098378 5.625872 2.762107 3.488689 34 H 4.818730 2.564575 4.546722 2.461735 2.020894 35 H 8.149915 2.594685 4.554252 6.133588 5.856556 36 H 3.775125 6.126029 2.211996 3.386484 3.661290 37 H 2.424020 9.279999 7.696510 5.237912 5.131535 38 H 4.400015 10.976973 8.836080 7.180655 7.083334 39 H 6.757512 12.981791 10.494688 9.463194 9.356979 40 H 7.179011 11.758338 8.252201 9.082231 9.053963 41 H 4.994845 9.471491 5.977277 6.640580 6.647804 42 H 4.922760 6.253821 2.343914 3.314239 4.084569 43 H 3.869140 6.761474 3.894050 2.543542 3.487383 6 7 8 9 10 6 N 0.000000 7 N 2.270690 0.000000 8 N 2.198374 1.363925 0.000000 9 N 8.035834 6.969057 6.038477 0.000000 10 N 15.592587 14.408016 13.547828 7.626664 0.000000 11 C 1.364873 1.324148 2.093638 8.050324 15.571123 12 C 1.324675 2.218100 1.351780 6.804870 14.329803 13 C 3.613054 2.450505 1.449877 4.662280 12.114314 14 C 4.388107 3.427990 2.505385 3.796997 11.414540 15 C 4.561784 3.361062 2.990202 4.695466 12.139499 16 C 4.563187 3.910443 3.609079 5.637163 13.007763 17 C 5.291418 4.540348 4.604134 6.682119 13.807773 18 C 5.985131 4.759655 5.092351 6.933157 13.797622 19 C 5.962218 4.299828 4.661515 6.216881 13.014469 20 C 5.277088 3.565269 3.633156 5.097395 12.198940 21 C 5.811462 4.647155 3.791207 2.385249 9.960068 22 C 6.764061 5.868712 4.852510 1.347117 8.930335 23 C 8.468220 7.992200 6.807052 2.311733 7.791353 24 C 8.887202 8.049421 7.002450 1.341858 6.875724 25 C 10.311221 9.360836 8.368592 2.445432 5.400450 26 C 11.296976 10.521285 9.449173 3.727385 4.841859 27 C 12.619308 11.747691 10.720305 4.873076 3.516131 28 C 13.040786 11.942382 11.030794 5.078574 2.596678 29 C 12.203648 10.939143 10.126486 4.232527 3.517329 30 C 10.833999 9.615579 8.774055 2.844937 4.841578 31 C 14.446867 13.296765 12.415628 6.479839 1.163887 32 H 2.156348 2.102969 3.136456 9.008393 16.498478 33 H 2.153351 3.245001 2.137639 6.583424 14.008689 34 H 4.382071 4.267713 3.734718 5.835724 13.227242 35 H 6.812718 5.649643 6.096785 7.869885 14.493222 36 H 6.324654 4.809265 4.208760 2.559679 9.756470 37 H 9.179747 8.885410 7.649183 3.346783 7.723073 38 H 11.134727 10.574295 9.418069 4.084591 5.639534 39 H 13.407214 12.645945 11.571061 5.834512 3.499442 40 H 12.708711 11.289819 10.582604 4.870360 3.500376 41 H 10.255584 8.881626 8.145678 2.486456 5.657535 42 H 4.219429 2.511020 2.057519 4.769575 11.989179 43 H 3.989460 3.243406 2.081148 4.520068 11.792217 11 12 13 14 15 11 C 0.000000 12 C 2.097943 0.000000 13 C 3.487460 2.532913 0.000000 14 C 4.367344 3.299362 1.560123 0.000000 15 C 4.252528 3.831782 2.578794 1.570321 0.000000 16 C 4.427769 4.045991 3.617517 2.577289 1.401545 17 C 4.944704 5.058507 4.761286 3.848716 2.402470 18 C 5.337648 5.808146 5.141078 4.380602 2.810335 19 C 5.168538 5.645701 4.469497 3.881092 2.441728 20 C 4.617088 4.717461 3.188004 2.598422 1.398789 21 C 5.722766 4.671167 2.498288 1.486304 2.456673 22 C 6.865868 5.527138 3.555627 2.580147 3.657800 23 C 8.843435 7.168797 5.615601 4.755274 5.903031 24 C 9.054730 7.606766 5.666612 4.814519 5.818318 25 C 10.421050 9.033379 6.988714 6.187667 7.098441 26 C 11.521548 9.993614 8.107280 7.324080 8.309705 27 C 12.791692 11.319528 9.346328 8.587510 9.510279 28 C 13.069363 11.771138 9.611994 8.875286 9.667240 29 C 12.116333 10.974539 8.694806 7.969304 8.653616 30 C 10.771508 9.604061 7.351465 6.593039 7.319680 31 C 14.445694 13.181137 10.987353 10.272899 11.024400 32 H 1.081516 3.141439 4.475665 5.326522 5.009394 33 H 3.157301 1.079707 2.862436 3.405656 4.220157 34 H 4.570514 3.822326 3.856840 2.805557 2.181902 35 H 6.119603 6.761845 6.213915 5.466315 3.896179 36 H 6.010146 5.285689 2.907688 2.197480 2.686738 37 H 9.663601 7.881344 6.526248 5.702853 6.867938 38 H 11.486058 9.821832 8.148766 7.369411 8.445499 39 H 13.650867 12.096067 10.223168 9.472662 10.439702 40 H 12.513356 11.520510 9.149796 8.462907 9.024602 41 H 10.081026 9.075841 6.725382 5.986264 6.587520 42 H 3.760069 3.343495 1.087030 2.184152 2.840321 43 H 4.118178 2.775906 1.092060 2.162737 3.509151 16 17 18 19 20 16 C 0.000000 17 C 1.389961 0.000000 18 C 2.440794 1.398198 0.000000 19 C 2.813283 2.401471 1.389236 0.000000 20 C 2.397203 2.722110 2.373020 1.371518 0.000000 21 C 3.578620 4.712507 5.019883 4.310307 3.026886 22 C 4.545853 5.720071 6.146264 5.541917 4.331058 23 C 6.513967 7.715140 8.318485 7.869764 6.717192 24 C 6.618434 7.710850 8.085173 7.469049 6.359243 25 C 7.929558 8.934450 9.190600 8.511485 7.478749 26 C 9.052866 10.095317 10.445129 9.834900 8.792153 27 C 10.283414 11.264059 11.524398 10.868809 9.882114 28 C 10.526139 11.405551 11.496607 10.746502 9.842290 29 C 9.583356 10.397685 10.374439 9.553736 8.693027 30 C 8.253928 9.124261 9.167906 8.367010 7.438456 31 C 11.889458 12.721712 12.752364 11.981573 11.129561 32 H 5.087875 5.351909 5.601024 5.501226 5.182834 33 H 4.369159 5.524188 6.420762 6.308726 5.294524 34 H 1.082591 2.133961 3.406070 3.894555 3.399448 35 H 3.404511 2.140589 1.089684 2.180864 3.380950 36 H 3.964118 4.877134 4.875658 3.930505 2.713603 37 H 7.377410 8.586391 9.267245 8.886888 7.747283 38 H 9.093585 10.204187 10.690629 10.169729 9.084036 39 H 11.162184 12.167732 12.488642 11.875480 10.876752 40 H 9.998787 10.715715 10.553450 9.668096 8.899364 41 H 7.591643 8.392540 8.322705 7.449166 6.561725 42 H 4.076880 5.031443 5.114034 4.194634 2.943484 43 H 4.483483 5.719947 6.182250 5.516309 4.198211 21 22 23 24 25 21 C 0.000000 22 C 1.381814 0.000000 23 C 3.804552 2.437912 0.000000 24 C 3.539502 2.235859 1.409519 0.000000 25 C 4.821954 3.621666 2.562905 1.475493 0.000000 26 C 6.042760 4.748911 3.027398 2.514634 1.405279 27 C 7.244986 6.009979 4.415511 3.787103 2.428066 28 C 7.443152 6.358438 5.234077 4.279080 2.803772 29 C 6.496334 5.572895 4.986729 3.768597 2.428314 30 C 5.126979 4.185903 3.810166 2.487694 1.406093 31 C 8.826286 7.775557 6.641301 5.711850 4.236563 32 H 6.656880 7.853046 9.888455 10.055938 11.403578 33 H 4.673761 5.281229 6.607651 7.219354 8.665512 34 H 3.901547 4.645012 6.318810 6.651248 8.025644 35 H 6.059482 7.148510 9.273735 9.008852 10.056153 36 H 1.084095 2.088079 4.470532 3.877523 4.939836 37 H 4.851373 3.500744 1.080851 2.241288 2.946184 38 H 6.224974 4.862912 2.719298 2.752410 2.170175 39 H 8.178368 6.896875 5.066298 4.661646 3.410534 40 H 6.977087 6.213891 5.932046 4.635829 3.411461 41 H 4.500899 3.800490 4.087973 2.679784 2.153313 42 H 2.703115 3.883243 6.090838 5.899386 7.095772 43 H 2.757307 3.448719 5.172191 5.346013 6.661628 26 27 28 29 30 26 C 0.000000 27 C 1.388886 0.000000 28 C 2.416920 1.404996 0.000000 29 C 2.797926 2.434384 1.405932 0.000000 30 C 2.423145 2.797180 2.416378 1.387758 0.000000 31 C 3.726347 2.457281 1.432792 2.458750 3.726174 32 H 12.534979 13.789434 14.019918 13.023976 11.692783 33 H 9.511720 10.865339 11.432664 10.746357 9.377319 34 H 9.034349 10.319399 10.701747 9.872035 8.523244 35 H 11.307785 12.343467 12.263769 11.124310 9.970147 36 H 6.270913 7.347161 7.339520 6.244200 4.940921 37 H 2.888445 4.224761 5.278446 5.317441 4.327488 38 H 1.083830 2.130913 3.390880 3.881623 3.413643 39 H 2.149161 1.083932 2.161540 3.416479 3.881105 40 H 3.882038 3.416217 2.162079 1.084121 2.149087 41 H 3.402304 3.880341 3.400660 2.146094 1.083199 42 H 8.300924 9.453953 9.568062 8.547888 7.258442 43 H 7.671885 8.924295 9.286828 8.477134 7.150386 31 32 33 34 35 31 C 0.000000 32 H 15.382782 0.000000 33 H 12.853030 4.172181 0.000000 34 H 12.091596 5.301213 3.924051 0.000000 35 H 13.477837 6.236436 7.399191 4.269215 0.000000 36 H 8.660382 6.851441 5.456840 4.524165 5.863180 37 H 6.612930 10.723584 7.214858 7.075024 10.208584 38 H 4.586261 12.528119 9.236900 8.946989 11.580575 39 H 2.680018 14.667212 11.576049 11.130145 13.309518 40 H 2.681346 13.371944 11.378908 10.387317 11.246272 41 H 4.601982 10.957233 8.960773 7.974709 9.110312 42 H 10.894055 4.604201 3.842089 4.550156 6.149530 43 H 10.663867 5.145534 2.773486 4.545231 7.263225 36 37 38 39 40 36 H 0.000000 37 H 5.548584 0.000000 38 H 6.625197 2.214776 0.000000 39 H 8.346966 4.663886 2.451689 0.000000 40 H 6.567714 6.342511 4.965701 4.311694 0.000000 41 H 4.135381 4.814983 4.308663 4.964271 2.477255 42 H 2.688507 7.063863 8.472999 10.384536 8.886724 43 H 3.309739 6.001732 7.634568 9.743893 9.010400 41 42 43 41 H 0.000000 42 H 6.525322 0.000000 43 H 6.645951 1.781513 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100069 0.0578078 0.0546158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7492964960 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.000005 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2491. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2171 452. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2704. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2924 230. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271581 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001245 -0.000000171 -0.000000488 2 9 -0.000000621 0.000002686 0.000000207 3 9 0.000001309 0.000000027 0.000000496 4 8 -0.000001166 0.000000126 -0.000000417 5 1 -0.000001271 0.000000688 -0.000000363 6 7 -0.000001409 -0.000000671 -0.000000633 7 7 -0.000000107 -0.000000675 -0.000000157 8 7 -0.000000569 -0.000000769 -0.000000343 9 7 0.000000259 -0.000000207 0.000000060 10 7 0.000001787 -0.000000693 0.000000575 11 6 -0.000000639 -0.000000607 -0.000000331 12 6 -0.000001340 -0.000000757 -0.000000623 13 6 -0.000000222 -0.000000839 -0.000000222 14 6 -0.000000342 -0.000000020 -0.000000121 15 6 0.000000032 0.000000741 0.000000126 16 6 -0.000000453 0.000001408 0.000000066 17 6 -0.000000131 0.000002029 0.000000289 18 6 0.000000684 0.000002049 0.000000589 19 6 0.000001190 0.000001390 0.000000680 20 6 0.000000842 0.000000715 0.000000438 21 6 0.000000103 -0.000000095 0.000000031 22 6 -0.000000200 -0.000000168 -0.000000135 23 6 -0.000000986 -0.000000311 -0.000000428 24 6 -0.000000167 -0.000000317 -0.000000111 25 6 0.000000245 -0.000000399 0.000000029 26 6 -0.000000178 -0.000000529 -0.000000135 27 6 0.000000214 -0.000000555 -0.000000005 28 6 0.000001043 -0.000000547 0.000000321 29 6 0.000001466 -0.000000452 0.000000524 30 6 0.000001069 -0.000000333 0.000000361 31 6 0.000001484 -0.000000670 0.000000349 32 1 -0.000000461 -0.000000542 -0.000000267 33 1 -0.000001819 -0.000000814 -0.000000814 34 1 -0.000001100 0.000001434 -0.000000175 35 1 0.000000912 0.000002604 0.000000766 36 1 0.000000746 -0.000000131 0.000000259 37 1 -0.000001447 -0.000000359 -0.000000601 38 1 -0.000000813 -0.000000575 -0.000000401 39 1 -0.000000105 -0.000000704 -0.000000167 40 1 0.000002116 -0.000000396 0.000000722 41 1 0.000001400 -0.000000245 0.000000477 42 1 0.000000405 -0.000001022 -0.000000017 43 1 -0.000000514 -0.000001327 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002686 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000009 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 34 Trust test= 0.00D+00 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00261 0.00505 0.00679 0.00964 Eigenvalues --- 0.01192 0.01459 0.01498 0.01591 0.01735 Eigenvalues --- 0.01760 0.01774 0.01935 0.01969 0.02017 Eigenvalues --- 0.02019 0.02083 0.02087 0.02089 0.02127 Eigenvalues --- 0.02130 0.02148 0.02160 0.02167 0.02239 Eigenvalues --- 0.02294 0.02343 0.02382 0.02418 0.02425 Eigenvalues --- 0.02536 0.03947 0.04723 0.04932 0.05470 Eigenvalues --- 0.05711 0.06488 0.06858 0.07189 0.07570 Eigenvalues --- 0.07780 0.08274 0.09396 0.11416 0.12853 Eigenvalues --- 0.14545 0.15209 0.15818 0.15962 0.15982 Eigenvalues --- 0.16002 0.16005 0.16009 0.16059 0.16130 Eigenvalues --- 0.16238 0.17503 0.18512 0.19951 0.22036 Eigenvalues --- 0.22653 0.22881 0.23051 0.23309 0.23783 Eigenvalues --- 0.23920 0.24217 0.24272 0.24601 0.24942 Eigenvalues --- 0.24964 0.25063 0.25273 0.25615 0.25788 Eigenvalues --- 0.26577 0.28262 0.31171 0.33243 0.33534 Eigenvalues --- 0.34438 0.34665 0.35017 0.35074 0.35294 Eigenvalues --- 0.35387 0.35410 0.35500 0.35582 0.35722 Eigenvalues --- 0.35924 0.35994 0.36314 0.36696 0.38522 Eigenvalues --- 0.39168 0.39583 0.40571 0.41181 0.41904 Eigenvalues --- 0.42465 0.42678 0.44051 0.44861 0.44972 Eigenvalues --- 0.45691 0.46025 0.46146 0.46300 0.47790 Eigenvalues --- 0.48217 0.49564 0.50555 0.50767 0.51243 Eigenvalues --- 0.52144 0.52827 0.53472 0.54327 0.55790 Eigenvalues --- 0.58896 0.65110 1.25770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.10294332D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.18956202D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38061 -0.00000 0.00000 -0.00000 -0.00000 3.38061 R2 3.19880 -0.00000 0.00000 -0.00000 -0.00000 3.19880 R3 2.56606 0.00000 0.00000 0.00000 0.00000 2.56606 R4 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R5 1.83173 -0.00000 0.00000 -0.00000 -0.00000 1.83173 R6 2.68117 -0.00000 0.00000 -0.00000 -0.00000 2.68117 R7 2.57924 0.00000 0.00000 -0.00000 -0.00000 2.57924 R8 2.50327 -0.00000 0.00000 0.00000 0.00000 2.50327 R9 2.57744 0.00000 0.00000 -0.00000 -0.00000 2.57744 R10 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R11 2.55449 -0.00000 0.00000 -0.00000 -0.00000 2.55449 R12 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R13 2.54568 0.00000 0.00000 0.00000 0.00000 2.54568 R14 2.53574 0.00000 0.00000 -0.00000 -0.00000 2.53574 R15 2.19943 0.00000 0.00000 0.00000 0.00000 2.19943 R16 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R17 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R21 2.96748 -0.00000 0.00000 0.00000 0.00000 2.96748 R22 2.80871 -0.00000 0.00000 -0.00000 -0.00000 2.80871 R23 2.64854 -0.00000 0.00000 -0.00000 -0.00000 2.64854 R24 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R25 2.62665 0.00000 0.00000 0.00000 0.00000 2.62665 R26 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R27 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R28 2.62527 0.00000 0.00000 0.00000 0.00000 2.62527 R29 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R30 2.59179 0.00000 0.00000 0.00000 0.00000 2.59179 R31 2.61125 -0.00000 0.00000 -0.00000 -0.00000 2.61125 R32 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R33 2.66360 0.00000 0.00000 -0.00000 -0.00000 2.66360 R34 2.04251 0.00000 0.00000 -0.00000 -0.00000 2.04251 R35 2.78828 0.00000 0.00000 -0.00000 -0.00000 2.78828 R36 2.65559 0.00000 0.00000 0.00000 0.00000 2.65559 R37 2.65713 0.00000 0.00000 -0.00000 -0.00000 2.65713 R38 2.62461 -0.00000 0.00000 -0.00000 -0.00000 2.62461 R39 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R40 2.65506 -0.00000 0.00000 -0.00000 -0.00000 2.65506 R41 2.04833 -0.00000 0.00000 -0.00000 -0.00000 2.04833 R42 2.65683 -0.00000 0.00000 -0.00000 -0.00000 2.65683 R43 2.70758 -0.00000 0.00000 -0.00000 -0.00000 2.70758 R44 2.62248 -0.00000 0.00000 -0.00000 -0.00000 2.62248 R45 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R46 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A1 1.55061 0.00000 0.00000 0.00000 0.00000 1.55061 A2 1.90999 -0.00000 0.00000 0.00000 0.00000 1.90999 A3 1.78927 -0.00000 0.00000 0.00000 0.00000 1.78927 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91156 0.00000 0.00000 0.00000 0.00000 1.91156 A6 2.11348 -0.00000 0.00000 0.00000 0.00000 2.11348 A7 2.25785 -0.00000 0.00000 -0.00000 -0.00000 2.25785 A8 1.96357 -0.00000 0.00000 -0.00000 -0.00000 1.96357 A9 2.01085 0.00000 0.00000 -0.00000 -0.00000 2.01085 A10 2.15054 -0.00000 0.00000 0.00000 0.00000 2.15054 A11 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.21433 0.00000 0.00000 -0.00000 -0.00000 2.21433 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A16 1.87681 -0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.90423 -0.00000 0.00000 -0.00000 -0.00000 1.90423 A18 1.91824 0.00000 0.00000 -0.00000 -0.00000 1.91824 A19 1.88430 0.00000 0.00000 0.00000 0.00000 1.88430 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83057 0.00000 0.00000 0.00000 0.00000 1.83057 A22 1.95443 0.00000 0.00000 0.00000 0.00000 1.95443 A23 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A24 1.93608 -0.00000 0.00000 -0.00000 -0.00000 1.93608 A25 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A26 1.86649 0.00000 0.00000 0.00000 0.00000 1.86649 A27 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A28 2.12965 -0.00000 0.00000 -0.00000 -0.00000 2.12965 A29 2.05512 0.00000 0.00000 0.00000 0.00000 2.05513 A30 2.07302 0.00000 0.00000 -0.00000 -0.00000 2.07302 A31 2.13564 -0.00000 0.00000 0.00000 0.00000 2.13564 A32 2.07343 0.00000 0.00000 0.00000 0.00000 2.07343 A33 2.06196 0.00000 0.00000 -0.00000 -0.00000 2.06196 A34 2.08776 0.00000 0.00000 0.00000 0.00000 2.08776 A35 2.13258 -0.00000 0.00000 0.00000 0.00000 2.13258 A36 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A37 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 A38 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A39 2.06877 -0.00000 0.00000 -0.00000 -0.00000 2.06877 A40 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.08231 -0.00000 0.00000 -0.00000 -0.00000 2.08231 A42 2.15755 0.00000 0.00000 -0.00000 -0.00000 2.15755 A43 2.23704 -0.00000 0.00000 -0.00000 -0.00000 2.23704 A44 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 A45 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A46 1.96173 -0.00000 0.00000 0.00000 0.00000 1.96173 A47 2.19350 0.00000 0.00000 0.00000 0.00000 2.19350 A48 2.12690 -0.00000 0.00000 -0.00000 -0.00000 2.12690 A49 1.95386 -0.00000 0.00000 -0.00000 -0.00000 1.95386 A50 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A51 2.23090 0.00000 0.00000 -0.00000 -0.00000 2.23090 A52 1.99495 -0.00000 0.00000 0.00000 0.00000 1.99495 A53 2.10099 -0.00000 0.00000 0.00000 0.00000 2.10099 A54 2.18722 0.00000 0.00000 -0.00000 -0.00000 2.18721 A55 2.12191 0.00000 0.00000 -0.00000 -0.00000 2.12191 A56 2.08323 0.00000 0.00000 0.00000 0.00000 2.08323 A57 2.07804 -0.00000 0.00000 0.00000 0.00000 2.07804 A58 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A59 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A60 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A61 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A62 2.09805 -0.00000 0.00000 -0.00000 -0.00000 2.09805 A63 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A64 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A65 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A66 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09483 A67 2.09004 0.00000 0.00000 -0.00000 -0.00000 2.09004 A68 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A69 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A71 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A72 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A73 3.14204 -0.00000 0.00000 0.00000 0.00000 3.14204 A74 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D2 3.08598 -0.00000 0.00000 -0.00000 -0.00000 3.08598 D3 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D4 3.13772 0.00000 0.00000 -0.00000 -0.00000 3.13772 D5 -2.91263 -0.00000 0.00000 0.00000 0.00000 -2.91263 D6 -0.81145 -0.00000 0.00000 0.00000 0.00000 -0.81145 D7 1.28532 0.00000 0.00000 0.00000 0.00000 1.28532 D8 0.00201 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0.00000 0.00000 0.00000 0.01033 D27 -3.08467 0.00000 0.00000 0.00000 0.00000 -3.08467 D28 -0.00914 0.00000 0.00000 -0.00000 -0.00000 -0.00914 D29 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D30 1.13058 0.00000 0.00000 -0.00000 -0.00000 1.13058 D31 -0.98273 -0.00000 0.00000 -0.00000 -0.00000 -0.98273 D32 -3.04594 -0.00000 0.00000 -0.00000 -0.00000 -3.04594 D33 -3.06039 0.00000 0.00000 -0.00000 -0.00000 -3.06039 D34 1.10949 -0.00000 0.00000 -0.00000 -0.00000 1.10949 D35 -0.95373 -0.00000 0.00000 -0.00000 -0.00000 -0.95373 D36 -0.97299 0.00000 0.00000 -0.00000 -0.00000 -0.97299 D37 -3.08630 0.00000 0.00000 -0.00000 -0.00000 -3.08630 D38 1.13367 0.00000 0.00000 -0.00000 -0.00000 1.13367 D39 -0.03702 0.00000 0.00000 -0.00000 -0.00000 -0.03702 D40 -3.12833 0.00000 0.00000 -0.00000 -0.00000 -3.12833 D41 2.00159 0.00000 0.00000 -0.00000 -0.00000 2.00159 D42 -1.08973 0.00000 0.00000 -0.00000 -0.00000 -1.08973 D43 -2.18462 -0.00000 0.00000 -0.00000 -0.00000 -2.18462 D44 1.00725 -0.00000 0.00000 -0.00000 -0.00000 1.00725 D45 0.12833 0.00000 0.00000 0.00000 0.00000 0.12833 D46 -3.01560 0.00000 0.00000 0.00000 0.00000 -3.01560 D47 -1.90197 0.00000 0.00000 0.00000 0.00000 -1.90196 D48 1.23729 0.00000 0.00000 0.00000 0.00000 1.23729 D49 2.27566 0.00000 0.00000 0.00000 0.00000 2.27566 D50 -0.86826 0.00000 0.00000 0.00000 0.00000 -0.86826 D51 -3.11238 0.00000 0.00000 0.00000 0.00000 -3.11238 D52 -0.02167 0.00000 0.00000 0.00000 0.00000 -0.02167 D53 -0.01895 0.00000 0.00000 0.00000 0.00000 -0.01895 D54 3.07176 0.00000 0.00000 0.00000 0.00000 3.07176 D55 0.04719 -0.00000 0.00000 -0.00000 -0.00000 0.04719 D56 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D57 -3.04529 -0.00000 0.00000 -0.00000 -0.00000 -3.04529 D58 0.05776 -0.00000 0.00000 -0.00000 -0.00000 0.05776 D59 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D60 -0.04482 0.00000 0.00000 0.00000 0.00000 -0.04482 D61 0.04972 -0.00000 0.00000 0.00000 0.00000 0.04972 D62 -3.13737 0.00000 0.00000 0.00000 0.00000 -3.13737 D63 -3.11536 -0.00000 0.00000 -0.00000 -0.00000 -3.11536 D64 0.07231 -0.00000 0.00000 -0.00000 -0.00000 0.07231 D65 0.07239 -0.00000 0.00000 -0.00000 -0.00000 0.07239 D66 -3.02314 -0.00000 0.00000 -0.00000 -0.00000 -3.02314 D67 -0.03394 0.00000 0.00000 0.00000 0.00000 -0.03394 D68 3.05936 0.00000 0.00000 0.00000 0.00000 3.05936 D69 3.07139 0.00000 0.00000 0.00000 0.00000 3.07139 D70 -0.03084 0.00000 0.00000 0.00000 0.00000 -0.03084 D71 0.06423 0.00000 0.00000 -0.00000 -0.00000 0.06423 D72 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D73 -3.07506 0.00000 0.00000 -0.00000 -0.00000 -3.07506 D74 0.01350 0.00000 0.00000 -0.00000 -0.00000 0.01350 D75 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D76 3.13667 -0.00000 0.00000 0.00000 0.00000 3.13667 D77 -3.13169 -0.00000 0.00000 0.00000 0.00000 -3.13169 D78 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D79 -3.09075 0.00000 0.00000 0.00001 0.00001 -3.09074 D80 0.05090 0.00000 0.00000 0.00001 0.00001 0.05092 D81 0.05997 0.00000 0.00000 0.00001 0.00001 0.05998 D82 -3.08156 0.00000 0.00000 0.00001 0.00001 -3.08155 D83 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D84 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D85 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D86 -3.13522 0.00000 0.00000 0.00000 0.00000 -3.13521 D87 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D88 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D89 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D90 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D91 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D95 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D99 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D102 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D103 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D104 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D106 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.532863D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175503 5.334786 7.729377 2 9 0 -0.348953 7.450405 1.363801 3 9 0 2.900854 10.173045 4.809039 4 8 0 2.668072 5.922900 5.013987 5 1 0 1.719925 5.726696 4.968410 6 7 0 5.257667 6.048862 1.670431 7 7 0 4.960448 8.129446 2.530002 8 7 0 4.756080 7.179919 3.487563 9 7 0 1.851988 7.721628 8.754061 10 7 0 -0.048322 9.149880 16.000780 11 6 0 5.257231 7.398423 1.466567 12 6 0 4.935067 5.951922 2.951562 13 6 0 4.374966 7.547534 4.837287 14 6 0 2.855604 7.325735 5.113565 15 6 0 1.976337 8.111344 4.076447 16 6 0 1.168964 7.414852 3.166844 17 6 0 0.429482 8.138153 2.238408 18 6 0 0.424232 9.536171 2.216657 19 6 0 1.249345 10.226093 3.095960 20 6 0 2.009773 9.506539 3.981992 21 6 0 2.499506 7.840911 6.461485 22 6 0 2.167796 7.118403 7.591688 23 6 0 1.760548 5.493355 9.362784 24 6 0 1.629983 6.843914 9.744472 25 6 0 1.271970 7.317829 11.095143 26 6 0 1.093144 6.424461 12.165060 27 6 0 0.753715 6.890827 13.428506 28 6 0 0.587592 8.269519 13.642112 29 6 0 0.765962 9.172175 12.579078 30 6 0 1.104902 8.695647 11.320542 31 6 0 0.236817 8.755024 14.943700 32 1 0 5.487621 7.853632 0.512952 33 1 0 4.821231 5.043584 3.524039 34 1 0 1.136069 6.333346 3.131266 35 1 0 -0.263426 10.037931 1.536382 36 1 0 2.498641 8.917892 6.585479 37 1 0 1.623042 4.614740 9.977086 38 1 0 1.220631 5.357377 12.024472 39 1 0 0.618290 6.195008 14.248508 40 1 0 0.638105 10.235912 12.744711 41 1 0 1.242893 9.386381 10.497642 42 1 0 4.626951 8.595993 4.974656 43 1 0 4.938755 6.937810 5.546493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167237 0.000000 3 F 5.697654 5.462937 0.000000 4 O 2.821674 4.975899 4.261447 0.000000 5 H 2.825612 4.499404 4.603262 0.969307 0.000000 6 N 6.835237 5.787273 5.693357 4.230985 4.847275 7 N 6.526832 5.478216 3.689476 4.036584 4.713813 8 N 5.296874 5.535782 3.761245 2.875733 3.677363 9 N 2.617567 7.715806 4.761593 4.229606 4.281162 10 N 9.376377 14.738377 11.618932 11.768679 11.685806 11 C 7.278628 5.607367 4.941979 4.633044 5.250725 12 C 5.551898 5.717281 5.040449 3.064916 3.802045 13 C 4.254183 5.864294 3.011165 2.363079 3.222093 14 C 3.356916 4.934112 2.863907 1.418813 1.966663 15 C 4.592694 3.633492 2.375297 2.479267 2.558885 16 C 5.114343 2.357181 3.647448 2.808057 2.529638 17 C 6.407667 1.357902 4.105680 4.197913 3.864360 18 C 7.149033 2.382352 3.641388 5.090737 4.874738 19 C 6.800824 3.641342 2.380113 4.920273 4.896130 20 C 5.610159 4.079976 1.386457 3.786930 3.917173 21 C 2.827223 5.852572 2.886262 2.408824 2.703133 22 C 1.788940 6.725387 4.196588 2.885142 3.003169 23 C 1.692735 8.500810 6.628454 4.463199 4.400752 24 C 2.575979 8.632478 6.087424 4.929846 4.905816 25 C 4.009640 9.866306 7.093703 6.393386 6.345803 26 C 4.694057 10.945291 8.451671 7.339605 7.257513 27 C 6.076415 12.127906 9.469867 8.683649 8.594299 28 C 6.789297 12.341190 9.327260 9.180389 9.109403 29 C 6.342867 11.401314 8.119914 8.450231 8.408545 30 C 5.033690 10.139083 6.914320 7.064294 7.038643 31 C 8.216020 13.654993 10.574462 10.608069 10.529805 32 H 8.330157 5.912033 5.525161 5.651275 6.210516 33 H 4.976901 6.098378 5.625873 2.762107 3.488689 34 H 4.818731 2.564575 4.546722 2.461735 2.020894 35 H 8.149917 2.594685 4.554252 6.133588 5.856556 36 H 3.775125 6.126030 2.211996 3.386484 3.661290 37 H 2.424020 9.280002 7.696510 5.237911 5.131536 38 H 4.400015 10.976988 8.836079 7.180654 7.083339 39 H 6.757512 12.981805 10.494688 9.463193 9.356983 40 H 7.179011 11.758335 8.252204 9.082231 9.053961 41 H 4.994845 9.471485 5.977280 6.640580 6.647801 42 H 4.922759 6.253820 2.343914 3.314239 4.084569 43 H 3.869138 6.761473 3.894050 2.543542 3.487383 6 7 8 9 10 6 N 0.000000 7 N 2.270690 0.000000 8 N 2.198374 1.363925 0.000000 9 N 8.035833 6.969056 6.038476 0.000000 10 N 15.592585 14.408015 13.547827 7.626664 0.000000 11 C 1.364873 1.324148 2.093638 8.050324 15.571121 12 C 1.324675 2.218100 1.351780 6.804868 14.329801 13 C 3.613054 2.450505 1.449877 4.662279 12.114312 14 C 4.388107 3.427990 2.505385 3.796997 11.414540 15 C 4.561784 3.361062 2.990202 4.695468 12.139502 16 C 4.563187 3.910442 3.609079 5.637165 13.007767 17 C 5.291418 4.540347 4.604133 6.682122 13.807779 18 C 5.985131 4.759655 5.092350 6.933160 13.797629 19 C 5.962218 4.299828 4.661515 6.216883 13.014474 20 C 5.277089 3.565269 3.633156 5.097396 12.198943 21 C 5.811462 4.647155 3.791207 2.385249 9.960068 22 C 6.764060 5.868712 4.852509 1.347118 8.930336 23 C 8.468218 7.992199 6.807050 2.311733 7.791352 24 C 8.887200 8.049420 7.002449 1.341858 6.875724 25 C 10.311219 9.360834 8.368590 2.445432 5.400450 26 C 11.296971 10.521281 9.449167 3.727385 4.841859 27 C 12.619303 11.747687 10.720300 4.873075 3.516131 28 C 13.040784 11.942381 11.030792 5.078574 2.596678 29 C 12.203649 10.939146 10.126488 4.232527 3.517329 30 C 10.834000 9.615581 8.774057 2.844938 4.841578 31 C 14.446865 13.296764 12.415626 6.479839 1.163887 32 H 2.156348 2.102969 3.136456 9.008393 16.498477 33 H 2.153351 3.245001 2.137639 6.583423 14.008686 34 H 4.382071 4.267712 3.734717 5.835726 13.227246 35 H 6.812717 5.649642 6.096785 7.869888 14.493230 36 H 6.324655 4.809265 4.208760 2.559679 9.756471 37 H 9.179745 8.885409 7.649181 3.346783 7.723072 38 H 11.134719 10.574287 9.418060 4.084591 5.639534 39 H 13.407207 12.645939 11.571054 5.834512 3.499442 40 H 12.708714 11.289823 10.582608 4.870361 3.500376 41 H 10.255588 8.881632 8.145683 2.486458 5.657534 42 H 4.219429 2.511020 2.057519 4.769574 11.989177 43 H 3.989460 3.243406 2.081148 4.520066 11.792214 11 12 13 14 15 11 C 0.000000 12 C 2.097943 0.000000 13 C 3.487460 2.532913 0.000000 14 C 4.367344 3.299362 1.560123 0.000000 15 C 4.252528 3.831782 2.578794 1.570321 0.000000 16 C 4.427769 4.045991 3.617517 2.577289 1.401545 17 C 4.944704 5.058507 4.761286 3.848716 2.402470 18 C 5.337648 5.808146 5.141077 4.380602 2.810335 19 C 5.168539 5.645701 4.469497 3.881092 2.441728 20 C 4.617088 4.717461 3.188004 2.598422 1.398789 21 C 5.722766 4.671167 2.498287 1.486304 2.456674 22 C 6.865867 5.527137 3.555626 2.580147 3.657801 23 C 8.843434 7.168795 5.615599 4.755273 5.903032 24 C 9.054729 7.606764 5.666610 4.814519 5.818320 25 C 10.421049 9.033376 6.988712 6.187667 7.098442 26 C 11.521544 9.993608 8.107274 7.324079 8.309709 27 C 12.791688 11.319523 9.346323 8.587509 9.510282 28 C 13.069362 11.771136 9.611992 8.875286 9.667242 29 C 12.116335 10.974540 8.694808 7.969305 8.653617 30 C 10.771511 9.604062 7.351467 6.593040 7.319680 31 C 14.445693 13.181135 10.987351 10.272899 11.024402 32 H 1.081516 3.141439 4.475665 5.326522 5.009395 33 H 3.157301 1.079707 2.862436 3.405657 4.220157 34 H 4.570513 3.822325 3.856840 2.805557 2.181902 35 H 6.119602 6.761844 6.213915 5.466315 3.896179 36 H 6.010147 5.285689 2.907688 2.197480 2.686739 37 H 9.663599 7.881342 6.526247 5.702853 6.867939 38 H 11.486050 9.821823 8.148757 7.369409 8.445503 39 H 13.650861 12.096059 10.223161 9.472661 10.439706 40 H 12.513360 11.520513 9.149801 8.462908 9.024602 41 H 10.081031 9.075846 6.725389 5.986266 6.587519 42 H 3.760069 3.343495 1.087030 2.184152 2.840320 43 H 4.118177 2.775906 1.092060 2.162737 3.509151 16 17 18 19 20 16 C 0.000000 17 C 1.389961 0.000000 18 C 2.440794 1.398198 0.000000 19 C 2.813283 2.401471 1.389236 0.000000 20 C 2.397203 2.722110 2.373020 1.371518 0.000000 21 C 3.578621 4.712508 5.019884 4.310308 3.026886 22 C 4.545855 5.720073 6.146266 5.541919 4.331059 23 C 6.513969 7.715143 8.318488 7.869766 6.717193 24 C 6.618436 7.710853 8.085177 7.469052 6.359244 25 C 7.929561 8.934454 9.190604 8.511488 7.478751 26 C 9.052873 10.095325 10.445137 9.834906 8.792156 27 C 10.283420 11.264068 11.524407 10.868815 9.882118 28 C 10.526142 11.405556 11.496613 10.746507 9.842293 29 C 9.583357 10.397685 10.374441 9.553738 8.693028 30 C 8.253928 9.124261 9.167906 8.367011 7.438457 31 C 11.889462 12.721717 12.752370 11.981578 11.129564 32 H 5.087875 5.351908 5.601023 5.501226 5.182835 33 H 4.369159 5.524189 6.420762 6.308726 5.294524 34 H 1.082591 2.133961 3.406070 3.894555 3.399448 35 H 3.404511 2.140589 1.089684 2.180864 3.380950 36 H 3.964119 4.877134 4.875659 3.930506 2.713604 37 H 7.377412 8.586393 9.267248 8.886890 7.747284 38 H 9.093593 10.204199 10.690641 10.169736 9.084039 39 H 11.162193 12.167743 12.488654 11.875488 10.876756 40 H 9.998786 10.715713 10.553449 9.668097 8.899365 41 H 7.591639 8.392535 8.322701 7.449164 6.561725 42 H 4.076880 5.031443 5.114034 4.194633 2.943484 43 H 4.483483 5.719947 6.182249 5.516309 4.198210 21 22 23 24 25 21 C 0.000000 22 C 1.381813 0.000000 23 C 3.804552 2.437912 0.000000 24 C 3.539502 2.235859 1.409519 0.000000 25 C 4.821954 3.621666 2.562905 1.475493 0.000000 26 C 6.042760 4.748911 3.027397 2.514634 1.405279 27 C 7.244986 6.009979 4.415511 3.787103 2.428066 28 C 7.443152 6.358438 5.234076 4.279080 2.803772 29 C 6.496335 5.572896 4.986729 3.768597 2.428313 30 C 5.126980 4.185904 3.810166 2.487694 1.406093 31 C 8.826286 7.775557 6.641300 5.711850 4.236563 32 H 6.656880 7.853045 9.888454 10.055937 11.403577 33 H 4.673761 5.281228 6.607649 7.219352 8.665510 34 H 3.901548 4.645013 6.318812 6.651250 8.025647 35 H 6.059483 7.148512 9.273738 9.008856 10.056158 36 H 1.084095 2.088079 4.470532 3.877523 4.939837 37 H 4.851373 3.500744 1.080851 2.241288 2.946183 38 H 6.224972 4.862911 2.719298 2.752410 2.170175 39 H 8.178368 6.896874 5.066298 4.661646 3.410534 40 H 6.977088 6.213892 5.932045 4.635829 3.411461 41 H 4.500901 3.800491 4.087973 2.679784 2.153313 42 H 2.703115 3.883242 6.090837 5.899385 7.095770 43 H 2.757307 3.448718 5.172188 5.346009 6.661624 26 27 28 29 30 26 C 0.000000 27 C 1.388886 0.000000 28 C 2.416920 1.404996 0.000000 29 C 2.797926 2.434384 1.405932 0.000000 30 C 2.423146 2.797180 2.416378 1.387758 0.000000 31 C 3.726347 2.457281 1.432791 2.458750 3.726174 32 H 12.534974 13.789431 14.019918 13.023978 11.692785 33 H 9.511714 10.865333 11.432662 10.746357 9.377320 34 H 9.034355 10.319405 10.701751 9.872035 8.523243 35 H 11.307796 12.343478 12.263776 11.124312 9.970147 36 H 6.270912 7.347161 7.339520 6.244202 4.940923 37 H 2.888445 4.224761 5.278445 5.317440 4.327487 38 H 1.083830 2.130913 3.390880 3.881623 3.413643 39 H 2.149161 1.083932 2.161540 3.416479 3.881105 40 H 3.882038 3.416217 2.162079 1.084121 2.149087 41 H 3.402305 3.880341 3.400660 2.146094 1.083199 42 H 8.300918 9.453947 9.568061 8.547891 7.258445 43 H 7.671876 8.924287 9.286824 8.477136 7.150389 31 32 33 34 35 31 C 0.000000 32 H 15.382781 0.000000 33 H 12.853027 4.172181 0.000000 34 H 12.091600 5.301212 3.924051 0.000000 35 H 13.477844 6.236435 7.399191 4.269215 0.000000 36 H 8.660383 6.851441 5.456840 4.524166 5.863181 37 H 6.612929 10.723583 7.214855 7.075026 10.208587 38 H 4.586261 12.528112 9.236890 8.946998 11.580589 39 H 2.680018 14.667206 11.576041 11.130153 13.309532 40 H 2.681346 13.371948 11.378910 10.387315 11.246270 41 H 4.601982 10.957238 8.960777 7.974705 9.110307 42 H 10.894054 4.604201 3.842089 4.550156 6.149529 43 H 10.663864 5.145534 2.773486 4.545231 7.263225 36 37 38 39 40 36 H 0.000000 37 H 5.548584 0.000000 38 H 6.625195 2.214776 0.000000 39 H 8.346965 4.663885 2.451689 0.000000 40 H 6.567717 6.342509 4.965701 4.311694 0.000000 41 H 4.135384 4.814982 4.308663 4.964271 2.477255 42 H 2.688507 7.063862 8.472989 10.384528 8.886730 43 H 3.309739 6.001730 7.634555 9.743882 9.010405 41 42 43 41 H 0.000000 42 H 6.525330 0.000000 43 H 6.645959 1.781513 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100070 0.0578078 0.0546158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7492754046 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= -0.000013 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3362 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 5.11D-15 for 2924 230. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271581 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001225 -0.000000212 -0.000000569 2 9 -0.000000595 0.000002729 0.000000249 3 9 0.000001291 -0.000000016 0.000000459 4 8 -0.000001117 0.000000102 -0.000000433 5 1 -0.000001312 0.000000693 -0.000000347 6 7 -0.000001407 -0.000000699 -0.000000632 7 7 -0.000000108 -0.000000679 -0.000000172 8 7 -0.000000566 -0.000000766 -0.000000350 9 7 0.000000220 -0.000000005 0.000000132 10 7 0.000001780 -0.000000684 0.000000599 11 6 -0.000000647 -0.000000567 -0.000000316 12 6 -0.000001335 -0.000000762 -0.000000632 13 6 -0.000000235 -0.000000856 -0.000000234 14 6 -0.000000251 -0.000000055 -0.000000290 15 6 -0.000000039 0.000000887 0.000000078 16 6 -0.000000490 0.000001390 0.000000039 17 6 -0.000000095 0.000002128 0.000000283 18 6 0.000000862 0.000002384 0.000000770 19 6 0.000001163 0.000000512 0.000000679 20 6 0.000000713 0.000001109 0.000000304 21 6 0.000000152 -0.000000020 -0.000000114 22 6 -0.000000220 -0.000000315 -0.000000086 23 6 -0.000001009 -0.000000280 -0.000000333 24 6 -0.000000192 -0.000000524 0.000000053 25 6 0.000000251 -0.000000389 0.000000003 26 6 -0.000000183 -0.000000536 -0.000000125 27 6 0.000000203 -0.000000511 -0.000000007 28 6 0.000001033 -0.000000530 0.000000352 29 6 0.000001466 -0.000000479 0.000000566 30 6 0.000001069 -0.000000317 0.000000372 31 6 0.000001507 -0.000000700 0.000000273 32 1 -0.000000463 -0.000000547 -0.000000269 33 1 -0.000001821 -0.000000814 -0.000000812 34 1 -0.000001099 0.000001421 -0.000000173 35 1 0.000000913 0.000002563 0.000000791 36 1 0.000000739 -0.000000021 0.000000275 37 1 -0.000001450 -0.000000373 -0.000000592 38 1 -0.000000826 -0.000000584 -0.000000410 39 1 -0.000000119 -0.000000713 -0.000000173 40 1 0.000002133 -0.000000396 0.000000717 41 1 0.000001418 -0.000000234 0.000000467 42 1 0.000000404 -0.000000993 -0.000000006 43 1 -0.000000510 -0.000001340 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002729 RMS 0.000000836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000067 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 Trust test= 0.00D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00025 0.00263 0.00505 0.00702 0.00959 Eigenvalues --- 0.01196 0.01458 0.01497 0.01592 0.01735 Eigenvalues --- 0.01760 0.01776 0.01944 0.01972 0.02017 Eigenvalues --- 0.02019 0.02083 0.02086 0.02093 0.02127 Eigenvalues --- 0.02131 0.02147 0.02160 0.02167 0.02239 Eigenvalues --- 0.02295 0.02340 0.02386 0.02420 0.02425 Eigenvalues --- 0.02535 0.03980 0.04725 0.04936 0.05475 Eigenvalues --- 0.05714 0.06494 0.06844 0.07197 0.07623 Eigenvalues --- 0.07790 0.08274 0.09389 0.11132 0.12857 Eigenvalues --- 0.14635 0.15450 0.15820 0.15961 0.15984 Eigenvalues --- 0.16002 0.16004 0.16009 0.16058 0.16138 Eigenvalues --- 0.16232 0.17518 0.18869 0.19941 0.22038 Eigenvalues --- 0.22646 0.22872 0.23059 0.23281 0.23789 Eigenvalues --- 0.23920 0.24220 0.24283 0.24597 0.24953 Eigenvalues --- 0.24992 0.25066 0.25293 0.25633 0.25790 Eigenvalues --- 0.26581 0.28267 0.31213 0.33233 0.33509 Eigenvalues --- 0.34441 0.34647 0.35016 0.35077 0.35294 Eigenvalues --- 0.35388 0.35411 0.35503 0.35582 0.35726 Eigenvalues --- 0.35923 0.35996 0.36322 0.36844 0.38516 Eigenvalues --- 0.39183 0.39629 0.40595 0.41118 0.41915 Eigenvalues --- 0.42498 0.42704 0.44091 0.44865 0.44975 Eigenvalues --- 0.45742 0.46033 0.46160 0.46401 0.48008 Eigenvalues --- 0.48387 0.49690 0.50596 0.50780 0.51221 Eigenvalues --- 0.52143 0.52802 0.53469 0.54401 0.55848 Eigenvalues --- 0.58900 0.65140 1.25781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.62150970D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06237 0.93763 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38061 0.00000 0.00000 -0.00000 0.00000 3.38061 R2 3.19880 0.00000 0.00000 0.00000 0.00000 3.19880 R3 2.56606 -0.00000 -0.00000 0.00000 -0.00000 2.56606 R4 2.62002 -0.00000 0.00000 -0.00000 0.00000 2.62002 R5 1.83173 0.00000 0.00000 -0.00000 0.00000 1.83173 R6 2.68117 0.00000 0.00000 -0.00000 0.00000 2.68117 R7 2.57924 0.00000 0.00000 0.00000 0.00000 2.57924 R8 2.50327 -0.00000 -0.00000 -0.00000 -0.00000 2.50327 R9 2.57744 0.00000 0.00000 0.00000 0.00000 2.57744 R10 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R11 2.55449 0.00000 0.00000 -0.00000 0.00000 2.55449 R12 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R13 2.54568 0.00000 -0.00000 0.00000 -0.00000 2.54568 R14 2.53574 0.00000 0.00000 0.00000 0.00000 2.53574 R15 2.19943 0.00000 -0.00000 0.00000 -0.00000 2.19943 R16 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94821 -0.00000 -0.00000 0.00000 -0.00000 2.94821 R19 2.05419 0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06369 0.00000 0.00000 -0.00000 0.00000 2.06369 R21 2.96748 0.00000 -0.00000 0.00000 0.00000 2.96748 R22 2.80871 0.00000 0.00000 -0.00000 -0.00000 2.80871 R23 2.64854 0.00000 0.00000 -0.00000 0.00000 2.64854 R24 2.64333 -0.00000 0.00000 -0.00000 0.00000 2.64333 R25 2.62665 -0.00000 -0.00000 0.00000 -0.00000 2.62665 R26 2.04580 0.00000 0.00000 -0.00000 0.00000 2.04580 R27 2.64221 -0.00000 -0.00000 0.00000 0.00000 2.64221 R28 2.62527 -0.00000 -0.00000 -0.00000 -0.00000 2.62527 R29 2.05920 -0.00000 -0.00000 0.00000 0.00000 2.05920 R30 2.59179 -0.00000 -0.00000 -0.00000 -0.00000 2.59179 R31 2.61125 0.00000 0.00000 0.00000 0.00000 2.61125 R32 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R33 2.66360 -0.00000 0.00000 -0.00000 0.00000 2.66360 R34 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R35 2.78828 0.00000 0.00000 0.00000 0.00000 2.78828 R36 2.65559 0.00000 -0.00000 0.00000 -0.00000 2.65559 R37 2.65713 0.00000 0.00000 0.00000 0.00000 2.65713 R38 2.62461 -0.00000 0.00000 -0.00000 0.00000 2.62461 R39 2.04814 0.00000 -0.00000 0.00000 -0.00000 2.04814 R40 2.65506 -0.00000 0.00000 -0.00000 -0.00000 2.65506 R41 2.04833 -0.00000 0.00000 -0.00000 0.00000 2.04833 R42 2.65683 -0.00000 0.00000 -0.00000 -0.00000 2.65683 R43 2.70758 -0.00000 0.00000 -0.00000 -0.00000 2.70758 R44 2.62248 -0.00000 0.00000 -0.00000 -0.00000 2.62248 R45 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R46 2.04695 0.00000 -0.00000 0.00000 -0.00000 2.04695 A1 1.55061 0.00000 -0.00000 0.00000 0.00000 1.55061 A2 1.90999 -0.00000 -0.00000 -0.00000 -0.00000 1.90999 A3 1.78927 -0.00000 -0.00000 0.00000 -0.00000 1.78927 A4 1.78552 -0.00000 0.00000 -0.00000 0.00000 1.78552 A5 1.91156 0.00000 -0.00000 0.00000 -0.00000 1.91156 A6 2.11348 -0.00000 -0.00000 0.00000 -0.00000 2.11348 A7 2.25785 -0.00000 0.00000 -0.00000 0.00000 2.25785 A8 1.96357 -0.00000 0.00000 -0.00000 0.00000 1.96357 A9 2.01085 0.00000 0.00000 0.00000 0.00000 2.01085 A10 2.15054 -0.00000 -0.00000 0.00000 -0.00000 2.15054 A11 2.12176 0.00000 0.00000 -0.00000 0.00000 2.12176 A12 1.92756 -0.00000 0.00000 -0.00000 0.00000 1.92756 A13 2.21433 0.00000 0.00000 0.00000 0.00000 2.21433 A14 2.14129 -0.00000 -0.00000 0.00000 -0.00000 2.14129 A15 1.96579 0.00000 -0.00000 0.00000 -0.00000 1.96579 A16 1.87681 0.00000 -0.00000 0.00000 -0.00000 1.87681 A17 1.90423 0.00000 0.00000 -0.00000 0.00000 1.90423 A18 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A19 1.88430 -0.00000 -0.00000 -0.00000 -0.00000 1.88430 A20 1.91428 0.00000 -0.00000 -0.00000 -0.00000 1.91428 A21 1.83057 0.00000 -0.00000 0.00000 -0.00000 1.83057 A22 1.95443 -0.00000 -0.00000 0.00000 -0.00000 1.95443 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0.00000 0.00000 0.00000 -0.00089 D96 3.14106 0.00000 -0.00000 0.00000 -0.00000 3.14106 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D98 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D99 0.00102 0.00000 -0.00000 -0.00000 -0.00000 0.00102 D100 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D101 -3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D102 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D103 0.00040 -0.00000 -0.00000 0.00000 -0.00000 0.00040 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D106 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.756786D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175509 5.334785 7.729378 2 9 0 -0.348956 7.450400 1.363805 3 9 0 2.900852 10.173045 4.809038 4 8 0 2.668077 5.922899 5.013988 5 1 0 1.719930 5.726694 4.968412 6 7 0 5.257667 6.048865 1.670429 7 7 0 4.960446 8.129449 2.530000 8 7 0 4.756080 7.179922 3.487561 9 7 0 1.851990 7.721627 8.754062 10 7 0 -0.048327 9.149882 16.000777 11 6 0 5.257229 7.398427 1.466565 12 6 0 4.935069 5.951925 2.951560 13 6 0 4.374967 7.547536 4.837286 14 6 0 2.855606 7.325734 5.113566 15 6 0 1.976337 8.111342 4.076448 16 6 0 1.168964 7.414849 3.166847 17 6 0 0.429479 8.138149 2.238412 18 6 0 0.424227 9.536167 2.216661 19 6 0 1.249340 10.226090 3.095962 20 6 0 2.009770 9.506537 3.981993 21 6 0 2.499508 7.840911 6.461486 22 6 0 2.167800 7.118402 7.591689 23 6 0 1.760553 5.493354 9.362785 24 6 0 1.629985 6.843913 9.744472 25 6 0 1.271971 7.317829 11.095143 26 6 0 1.093129 6.424460 12.165056 27 6 0 0.753699 6.890827 13.428502 28 6 0 0.587590 8.269520 13.642110 29 6 0 0.765975 9.172177 12.579079 30 6 0 1.104915 8.695648 11.320544 31 6 0 0.236813 8.755025 14.943698 32 1 0 5.487617 7.853636 0.512949 33 1 0 4.821235 5.043587 3.524037 34 1 0 1.136070 6.333343 3.131269 35 1 0 -0.263433 10.037926 1.536386 36 1 0 2.498643 8.917891 6.585480 37 1 0 1.623049 4.614739 9.977087 38 1 0 1.220605 5.357375 12.024466 39 1 0 0.618263 6.195007 14.248502 40 1 0 0.638128 10.235915 12.744714 41 1 0 1.242918 9.386382 10.497646 42 1 0 4.626951 8.595995 4.974655 43 1 0 4.938758 6.937813 5.546491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167236 0.000000 3 F 5.697655 5.462937 0.000000 4 O 2.821674 4.975899 4.261447 0.000000 5 H 2.825611 4.499404 4.603262 0.969307 0.000000 6 N 6.835238 5.787274 5.693356 4.230985 4.847275 7 N 6.526833 5.478217 3.689475 4.036584 4.713813 8 N 5.296875 5.535783 3.761244 2.875733 3.677363 9 N 2.617567 7.715803 4.761593 4.229606 4.281161 10 N 9.376377 14.738371 11.618930 11.768679 11.685805 11 C 7.278629 5.607367 4.941978 4.633044 5.250725 12 C 5.551899 5.717282 5.040448 3.064916 3.802045 13 C 4.254184 5.864295 3.011164 2.363079 3.222093 14 C 3.356916 4.934112 2.863907 1.418813 1.966663 15 C 4.592694 3.633492 2.375297 2.479267 2.558885 16 C 5.114342 2.357181 3.647448 2.808057 2.529638 17 C 6.407666 1.357902 4.105680 4.197913 3.864360 18 C 7.149032 2.382352 3.641388 5.090737 4.874738 19 C 6.800823 3.641342 2.380113 4.920273 4.896130 20 C 5.610159 4.079976 1.386457 3.786930 3.917174 21 C 2.827223 5.852571 2.886262 2.408824 2.703132 22 C 1.788940 6.725386 4.196588 2.885143 3.003169 23 C 1.692735 8.500808 6.628454 4.463199 4.400751 24 C 2.575979 8.632474 6.087424 4.929846 4.905815 25 C 4.009640 9.866301 7.093703 6.393386 6.345802 26 C 4.694058 10.945282 8.451672 7.339605 7.257510 27 C 6.076415 12.127897 9.469867 8.683650 8.594296 28 C 6.789297 12.341185 9.327259 9.180389 9.109402 29 C 6.342867 11.401314 8.119912 8.450231 8.408546 30 C 5.033690 10.139084 6.914318 7.064295 7.038644 31 C 8.216021 13.654987 10.574461 10.608069 10.529804 32 H 8.330158 5.912034 5.525160 5.651275 6.210516 33 H 4.976903 6.098378 5.625872 2.762107 3.488689 34 H 4.818731 2.564575 4.546722 2.461735 2.020894 35 H 8.149916 2.594685 4.554252 6.133588 5.856556 36 H 3.775125 6.126029 2.211996 3.386484 3.661290 37 H 2.424020 9.280000 7.696511 5.237912 5.131535 38 H 4.400015 10.976974 8.836080 7.180655 7.083334 39 H 6.757512 12.981793 10.494688 9.463194 9.356979 40 H 7.179011 11.758338 8.252201 9.082231 9.053963 41 H 4.994845 9.471491 5.977278 6.640580 6.647803 42 H 4.922759 6.253821 2.343914 3.314239 4.084569 43 H 3.869139 6.761474 3.894050 2.543541 3.487383 6 7 8 9 10 6 N 0.000000 7 N 2.270690 0.000000 8 N 2.198374 1.363925 0.000000 9 N 8.035834 6.969057 6.038477 0.000000 10 N 15.592587 14.408016 13.547828 7.626664 0.000000 11 C 1.364873 1.324148 2.093638 8.050324 15.571122 12 C 1.324675 2.218100 1.351780 6.804870 14.329803 13 C 3.613054 2.450505 1.449877 4.662280 12.114313 14 C 4.388107 3.427990 2.505385 3.796997 11.414540 15 C 4.561784 3.361062 2.990202 4.695466 12.139500 16 C 4.563187 3.910443 3.609079 5.637163 13.007764 17 C 5.291418 4.540347 4.604134 6.682119 13.807774 18 C 5.985131 4.759655 5.092351 6.933157 13.797623 19 C 5.962218 4.299828 4.661515 6.216881 13.014470 20 C 5.277088 3.565269 3.633156 5.097395 12.198940 21 C 5.811462 4.647155 3.791207 2.385249 9.960068 22 C 6.764061 5.868712 4.852509 1.347117 8.930335 23 C 8.468220 7.992200 6.807051 2.311733 7.791353 24 C 8.887202 8.049421 7.002450 1.341858 6.875724 25 C 10.311221 9.360835 8.368592 2.445432 5.400450 26 C 11.296976 10.521285 9.449172 3.727385 4.841859 27 C 12.619307 11.747691 10.720305 4.873076 3.516131 28 C 13.040786 11.942382 11.030793 5.078574 2.596678 29 C 12.203648 10.939143 10.126486 4.232527 3.517329 30 C 10.833999 9.615579 8.774055 2.844937 4.841578 31 C 14.446867 13.296765 12.415627 6.479839 1.163887 32 H 2.156348 2.102969 3.136456 9.008393 16.498478 33 H 2.153351 3.245001 2.137639 6.583424 14.008688 34 H 4.382071 4.267713 3.734718 5.835724 13.227242 35 H 6.812718 5.649643 6.096785 7.869885 14.493223 36 H 6.324654 4.809265 4.208760 2.559679 9.756470 37 H 9.179746 8.885410 7.649182 3.346783 7.723073 38 H 11.134726 10.574294 9.418068 4.084591 5.639534 39 H 13.407213 12.645944 11.571060 5.834512 3.499442 40 H 12.708711 11.289819 10.582604 4.870360 3.500376 41 H 10.255584 8.881626 8.145678 2.486457 5.657534 42 H 4.219429 2.511020 2.057519 4.769575 11.989178 43 H 3.989460 3.243406 2.081148 4.520068 11.792217 11 12 13 14 15 11 C 0.000000 12 C 2.097943 0.000000 13 C 3.487460 2.532913 0.000000 14 C 4.367344 3.299362 1.560123 0.000000 15 C 4.252528 3.831782 2.578794 1.570321 0.000000 16 C 4.427769 4.045991 3.617517 2.577289 1.401545 17 C 4.944704 5.058507 4.761286 3.848716 2.402470 18 C 5.337648 5.808147 5.141077 4.380602 2.810335 19 C 5.168538 5.645701 4.469497 3.881092 2.441728 20 C 4.617087 4.717461 3.188004 2.598422 1.398789 21 C 5.722766 4.671167 2.498288 1.486304 2.456674 22 C 6.865867 5.527138 3.555627 2.580147 3.657801 23 C 8.843435 7.168797 5.615601 4.755274 5.903032 24 C 9.054730 7.606766 5.666612 4.814519 5.818319 25 C 10.421050 9.033378 6.988714 6.187667 7.098441 26 C 11.521548 9.993614 8.107280 7.324080 8.309706 27 C 12.791692 11.319528 9.346328 8.587510 9.510279 28 C 13.069363 11.771138 9.611994 8.875286 9.667240 29 C 12.116333 10.974539 8.694806 7.969304 8.653617 30 C 10.771509 9.604061 7.351465 6.593039 7.319680 31 C 14.445694 13.181137 10.987353 10.272899 11.024400 32 H 1.081516 3.141439 4.475665 5.326522 5.009394 33 H 3.157301 1.079707 2.862436 3.405657 4.220157 34 H 4.570514 3.822326 3.856840 2.805557 2.181902 35 H 6.119603 6.761845 6.213915 5.466315 3.896179 36 H 6.010146 5.285689 2.907688 2.197480 2.686738 37 H 9.663600 7.881344 6.526248 5.702853 6.867939 38 H 11.486057 9.821831 8.148765 7.369411 8.445499 39 H 13.650866 12.096066 10.223168 9.472662 10.439702 40 H 12.513356 11.520510 9.149796 8.462907 9.024602 41 H 10.081027 9.075842 6.725383 5.986264 6.587520 42 H 3.760069 3.343495 1.087030 2.184152 2.840321 43 H 4.118177 2.775906 1.092060 2.162737 3.509151 16 17 18 19 20 16 C 0.000000 17 C 1.389961 0.000000 18 C 2.440794 1.398198 0.000000 19 C 2.813283 2.401471 1.389236 0.000000 20 C 2.397203 2.722110 2.373020 1.371518 0.000000 21 C 3.578620 4.712507 5.019883 4.310307 3.026886 22 C 4.545853 5.720072 6.146264 5.541918 4.331059 23 C 6.513968 7.715141 8.318486 7.869765 6.717192 24 C 6.618434 7.710850 8.085174 7.469049 6.359243 25 C 7.929559 8.934450 9.190600 8.511485 7.478749 26 C 9.052867 10.095318 10.445129 9.834900 8.792153 27 C 10.283414 11.264060 11.524399 10.868809 9.882114 28 C 10.526139 11.405551 11.496607 10.746503 9.842290 29 C 9.583357 10.397685 10.374440 9.553737 8.693027 30 C 8.253928 9.124261 9.167906 8.367010 7.438456 31 C 11.889458 12.721712 12.752364 11.981573 11.129561 32 H 5.087875 5.351909 5.601024 5.501226 5.182834 33 H 4.369159 5.524189 6.420762 6.308726 5.294524 34 H 1.082591 2.133961 3.406070 3.894555 3.399448 35 H 3.404511 2.140589 1.089684 2.180864 3.380950 36 H 3.964118 4.877134 4.875658 3.930505 2.713603 37 H 7.377410 8.586391 9.267246 8.886889 7.747283 38 H 9.093585 10.204188 10.690630 10.169730 9.084036 39 H 11.162185 12.167733 12.488643 11.875480 10.876752 40 H 9.998787 10.715715 10.553450 9.668097 8.899364 41 H 7.591643 8.392540 8.322705 7.449166 6.561725 42 H 4.076880 5.031443 5.114034 4.194634 2.943484 43 H 4.483483 5.719947 6.182250 5.516309 4.198210 21 22 23 24 25 21 C 0.000000 22 C 1.381814 0.000000 23 C 3.804552 2.437912 0.000000 24 C 3.539502 2.235859 1.409519 0.000000 25 C 4.821954 3.621666 2.562905 1.475493 0.000000 26 C 6.042760 4.748912 3.027398 2.514634 1.405279 27 C 7.244986 6.009980 4.415511 3.787103 2.428066 28 C 7.443152 6.358438 5.234077 4.279080 2.803772 29 C 6.496334 5.572895 4.986729 3.768597 2.428313 30 C 5.126979 4.185903 3.810166 2.487694 1.406093 31 C 8.826286 7.775557 6.641301 5.711850 4.236563 32 H 6.656880 7.853045 9.888455 10.055938 11.403578 33 H 4.673761 5.281229 6.607651 7.219354 8.665512 34 H 3.901547 4.645012 6.318810 6.651248 8.025644 35 H 6.059482 7.148511 9.273736 9.008853 10.056153 36 H 1.084095 2.088080 4.470532 3.877523 4.939836 37 H 4.851373 3.500744 1.080851 2.241288 2.946184 38 H 6.224974 4.862912 2.719298 2.752410 2.170175 39 H 8.178368 6.896875 5.066298 4.661646 3.410534 40 H 6.977087 6.213891 5.932045 4.635829 3.411461 41 H 4.500899 3.800490 4.087973 2.679784 2.153313 42 H 2.703115 3.883243 6.090838 5.899386 7.095772 43 H 2.757307 3.448719 5.172190 5.346012 6.661627 26 27 28 29 30 26 C 0.000000 27 C 1.388886 0.000000 28 C 2.416920 1.404996 0.000000 29 C 2.797926 2.434384 1.405932 0.000000 30 C 2.423145 2.797180 2.416378 1.387758 0.000000 31 C 3.726347 2.457281 1.432791 2.458750 3.726174 32 H 12.534978 13.789434 14.019918 13.023976 11.692783 33 H 9.511719 10.865338 11.432664 10.746357 9.377319 34 H 9.034349 10.319400 10.701748 9.872035 8.523244 35 H 11.307786 12.343468 12.263770 11.124310 9.970147 36 H 6.270913 7.347161 7.339520 6.244200 4.940921 37 H 2.888445 4.224761 5.278446 5.317441 4.327488 38 H 1.083830 2.130913 3.390880 3.881623 3.413643 39 H 2.149161 1.083932 2.161540 3.416479 3.881105 40 H 3.882038 3.416217 2.162078 1.084121 2.149087 41 H 3.402304 3.880341 3.400660 2.146094 1.083199 42 H 8.300924 9.453952 9.568062 8.547888 7.258442 43 H 7.671884 8.924294 9.286828 8.477134 7.150386 31 32 33 34 35 31 C 0.000000 32 H 15.382782 0.000000 33 H 12.853030 4.172181 0.000000 34 H 12.091596 5.301213 3.924052 0.000000 35 H 13.477837 6.236435 7.399191 4.269215 0.000000 36 H 8.660382 6.851441 5.456840 4.524165 5.863180 37 H 6.612930 10.723584 7.214857 7.075025 10.208584 38 H 4.586261 12.528119 9.236899 8.946990 11.580577 39 H 2.680018 14.667211 11.576049 11.130146 13.309519 40 H 2.681346 13.371944 11.378908 10.387317 11.246272 41 H 4.601982 10.957234 8.960773 7.974709 9.110312 42 H 10.894055 4.604201 3.842089 4.550156 6.149530 43 H 10.663867 5.145534 2.773486 4.545231 7.263225 36 37 38 39 40 36 H 0.000000 37 H 5.548584 0.000000 38 H 6.625197 2.214776 0.000000 39 H 8.346966 4.663886 2.451689 0.000000 40 H 6.567714 6.342511 4.965701 4.311694 0.000000 41 H 4.135381 4.814983 4.308663 4.964271 2.477255 42 H 2.688507 7.063863 8.472998 10.384535 8.886724 43 H 3.309739 6.001732 7.634567 9.743893 9.010401 41 42 43 41 H 0.000000 42 H 6.525322 0.000000 43 H 6.645952 1.781513 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100069 0.0578078 0.0546158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7493014278 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.000012 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2712. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3031 2938. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2712. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2497 1744. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271581 A.U. after 4 cycles NFock= 4 Conv=0.10D-07 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001245 -0.000000181 -0.000000495 2 9 -0.000000621 0.000002686 0.000000206 3 9 0.000001310 0.000000029 0.000000498 4 8 -0.000001165 0.000000120 -0.000000418 5 1 -0.000001273 0.000000686 -0.000000365 6 7 -0.000001407 -0.000000671 -0.000000635 7 7 -0.000000105 -0.000000678 -0.000000156 8 7 -0.000000571 -0.000000769 -0.000000338 9 7 0.000000256 -0.000000234 0.000000054 10 7 0.000001796 -0.000000705 0.000000544 11 6 -0.000000638 -0.000000610 -0.000000337 12 6 -0.000001340 -0.000000754 -0.000000631 13 6 -0.000000223 -0.000000838 -0.000000215 14 6 -0.000000347 -0.000000004 -0.000000109 15 6 0.000000040 0.000000725 0.000000133 16 6 -0.000000455 0.000001408 0.000000063 17 6 -0.000000132 0.000002027 0.000000289 18 6 0.000000672 0.000002029 0.000000580 19 6 0.000001190 0.000001437 0.000000678 20 6 0.000000849 0.000000703 0.000000444 21 6 0.000000101 -0.000000102 0.000000043 22 6 -0.000000200 -0.000000144 -0.000000117 23 6 -0.000000991 -0.000000304 -0.000000429 24 6 -0.000000160 -0.000000290 -0.000000115 25 6 0.000000246 -0.000000396 0.000000025 26 6 -0.000000171 -0.000000532 -0.000000161 27 6 0.000000225 -0.000000624 -0.000000020 28 6 0.000001052 -0.000000558 0.000000288 29 6 0.000001477 -0.000000415 0.000000463 30 6 0.000001074 -0.000000349 0.000000338 31 6 0.000001444 -0.000000615 0.000000496 32 1 -0.000000462 -0.000000545 -0.000000263 33 1 -0.000001819 -0.000000811 -0.000000816 34 1 -0.000001101 0.000001433 -0.000000176 35 1 0.000000914 0.000002605 0.000000766 36 1 0.000000746 -0.000000138 0.000000257 37 1 -0.000001447 -0.000000359 -0.000000599 38 1 -0.000000810 -0.000000569 -0.000000398 39 1 -0.000000104 -0.000000708 -0.000000151 40 1 0.000002109 -0.000000384 0.000000728 41 1 0.000001394 -0.000000251 0.000000484 42 1 0.000000404 -0.000001022 -0.000000018 43 1 -0.000000514 -0.000001326 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002686 RMS 0.000000828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000009 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 36 DE= 4.05D-11 DEPred=-3.76D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00272 0.00506 0.00676 0.00965 Eigenvalues --- 0.01190 0.01462 0.01498 0.01590 0.01735 Eigenvalues --- 0.01760 0.01780 0.01936 0.01966 0.02017 Eigenvalues --- 0.02019 0.02080 0.02083 0.02088 0.02127 Eigenvalues --- 0.02130 0.02148 0.02160 0.02167 0.02239 Eigenvalues --- 0.02295 0.02352 0.02386 0.02418 0.02424 Eigenvalues --- 0.02537 0.03951 0.04726 0.04939 0.05466 Eigenvalues --- 0.05724 0.06475 0.06865 0.07197 0.07560 Eigenvalues --- 0.07776 0.08274 0.09394 0.11398 0.12841 Eigenvalues --- 0.14331 0.15213 0.15822 0.15959 0.15981 Eigenvalues --- 0.16002 0.16004 0.16009 0.16056 0.16116 Eigenvalues --- 0.16240 0.17510 0.18467 0.19953 0.22031 Eigenvalues --- 0.22646 0.22875 0.23051 0.23270 0.23784 Eigenvalues --- 0.23921 0.24210 0.24289 0.24583 0.24926 Eigenvalues --- 0.24970 0.25065 0.25276 0.25626 0.25787 Eigenvalues --- 0.26581 0.28275 0.31175 0.33245 0.33504 Eigenvalues --- 0.34421 0.34588 0.35019 0.35081 0.35289 Eigenvalues --- 0.35387 0.35409 0.35485 0.35578 0.35720 Eigenvalues --- 0.35923 0.35988 0.36311 0.36588 0.38476 Eigenvalues --- 0.39165 0.39538 0.40447 0.41197 0.41903 Eigenvalues --- 0.42379 0.42653 0.44067 0.44861 0.44980 Eigenvalues --- 0.45600 0.46021 0.46176 0.46309 0.47675 Eigenvalues --- 0.48115 0.49490 0.50560 0.50719 0.51193 Eigenvalues --- 0.51801 0.52779 0.53470 0.54331 0.55823 Eigenvalues --- 0.58887 0.65110 1.25679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.19017007D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74298 0.25702 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38061 -0.00000 -0.00000 0.00000 0.00000 3.38061 R2 3.19880 -0.00000 -0.00000 0.00000 0.00000 3.19881 R3 2.56606 0.00000 0.00000 -0.00000 -0.00000 2.56606 R4 2.62002 0.00000 -0.00000 -0.00000 -0.00000 2.62002 R5 1.83173 -0.00000 -0.00000 0.00000 0.00000 1.83173 R6 2.68117 0.00000 -0.00000 0.00000 0.00000 2.68117 R7 2.57924 0.00000 -0.00000 0.00000 0.00000 2.57924 R8 2.50327 -0.00000 0.00000 -0.00000 -0.00000 2.50327 R9 2.57744 0.00000 -0.00000 0.00000 0.00000 2.57744 R10 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R11 2.55449 0.00000 -0.00000 0.00000 0.00000 2.55449 R12 2.73987 0.00000 -0.00000 -0.00000 -0.00000 2.73987 R13 2.54568 -0.00000 0.00000 0.00000 0.00000 2.54568 R14 2.53574 -0.00000 -0.00000 0.00000 0.00000 2.53574 R15 2.19943 -0.00000 0.00000 0.00000 0.00000 2.19943 R16 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R17 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R18 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R19 2.05419 -0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06369 -0.00000 -0.00000 0.00000 0.00000 2.06369 R21 2.96748 -0.00000 -0.00000 0.00000 0.00000 2.96748 R22 2.80871 -0.00000 0.00000 0.00000 0.00000 2.80871 R23 2.64854 -0.00000 -0.00000 -0.00000 -0.00000 2.64854 R24 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R25 2.62665 0.00000 0.00000 0.00000 0.00000 2.62665 R26 2.04580 -0.00000 -0.00000 0.00000 0.00000 2.04580 R27 2.64221 0.00000 -0.00000 0.00000 0.00000 2.64221 R28 2.62527 0.00000 0.00000 -0.00000 -0.00000 2.62527 R29 2.05920 0.00000 -0.00000 -0.00000 -0.00000 2.05920 R30 2.59179 0.00000 0.00000 -0.00000 -0.00000 2.59179 R31 2.61125 -0.00000 -0.00000 0.00000 0.00000 2.61125 R32 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R33 2.66360 0.00000 -0.00000 -0.00000 -0.00000 2.66360 R34 2.04251 0.00000 -0.00000 0.00000 0.00000 2.04251 R35 2.78828 -0.00000 -0.00000 0.00000 -0.00000 2.78828 R36 2.65559 0.00000 0.00000 0.00000 0.00000 2.65559 R37 2.65713 -0.00000 -0.00000 0.00000 0.00000 2.65713 R38 2.62461 0.00000 -0.00000 0.00000 0.00000 2.62461 R39 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 R40 2.65506 0.00000 0.00000 0.00000 0.00000 2.65506 R41 2.04833 0.00000 -0.00000 0.00000 0.00000 2.04833 R42 2.65683 0.00000 0.00000 -0.00000 -0.00000 2.65683 R43 2.70758 0.00000 0.00000 -0.00000 -0.00000 2.70758 R44 2.62248 0.00000 0.00000 0.00000 0.00000 2.62248 R45 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R46 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 A1 1.55061 -0.00000 -0.00000 0.00000 0.00000 1.55061 A2 1.90999 0.00000 0.00000 -0.00000 -0.00000 1.90999 A3 1.78927 -0.00000 0.00000 -0.00000 0.00000 1.78927 A4 1.78552 0.00000 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3.13667 D77 -3.13169 0.00000 0.00000 0.00000 0.00000 -3.13169 D78 0.00126 0.00000 0.00000 -0.00000 0.00000 0.00126 D79 -3.09075 0.00000 0.00000 0.00000 0.00000 -3.09075 D80 0.05091 0.00000 0.00000 0.00000 0.00000 0.05091 D81 0.05997 0.00000 0.00000 0.00000 0.00000 0.05997 D82 -3.08156 0.00000 0.00000 0.00000 0.00000 -3.08155 D83 -3.13945 -0.00000 -0.00000 0.00000 -0.00000 -3.13945 D84 0.00644 0.00000 0.00000 -0.00000 0.00000 0.00644 D85 0.00207 -0.00000 0.00000 -0.00000 0.00000 0.00207 D86 -3.13522 0.00000 0.00000 -0.00000 0.00000 -3.13522 D87 3.13959 -0.00000 -0.00000 0.00000 -0.00000 3.13959 D88 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 D89 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D90 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D91 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D92 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D93 3.13671 -0.00000 -0.00000 0.00000 -0.00000 3.13671 D94 -0.00349 -0.00000 -0.00000 0.00000 -0.00000 -0.00349 D95 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13931 -0.00000 -0.00000 0.00000 -0.00000 3.13931 D98 -0.00192 -0.00000 -0.00000 0.00000 -0.00000 -0.00192 D99 0.00102 -0.00000 0.00000 -0.00000 0.00000 0.00102 D100 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D102 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D103 0.00040 0.00000 0.00000 -0.00000 0.00000 0.00040 D104 3.14082 -0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.14069 0.00000 0.00000 -0.00000 0.00000 -3.14069 D106 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.028210D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175508 5.334785 7.729378 2 9 0 -0.348955 7.450401 1.363805 3 9 0 2.900853 10.173045 4.809038 4 8 0 2.668076 5.922900 5.013988 5 1 0 1.719929 5.726694 4.968412 6 7 0 5.257667 6.048864 1.670429 7 7 0 4.960446 8.129448 2.530000 8 7 0 4.756080 7.179921 3.487562 9 7 0 1.851990 7.721627 8.754062 10 7 0 -0.048326 9.149882 16.000778 11 6 0 5.257229 7.398426 1.466565 12 6 0 4.935069 5.951924 2.951560 13 6 0 4.374967 7.547535 4.837286 14 6 0 2.855606 7.325735 5.113566 15 6 0 1.976337 8.111343 4.076448 16 6 0 1.168964 7.414850 3.166846 17 6 0 0.429480 8.138150 2.238411 18 6 0 0.424228 9.536169 2.216660 19 6 0 1.249341 10.226090 3.095962 20 6 0 2.009771 9.506538 3.981993 21 6 0 2.499508 7.840911 6.461486 22 6 0 2.167799 7.118402 7.591689 23 6 0 1.760552 5.493354 9.362785 24 6 0 1.629985 6.843913 9.744472 25 6 0 1.271971 7.317829 11.095143 26 6 0 1.093133 6.424460 12.165057 27 6 0 0.753703 6.890827 13.428503 28 6 0 0.587590 8.269519 13.642111 29 6 0 0.765971 9.172176 12.579079 30 6 0 1.104912 8.695647 11.320543 31 6 0 0.236814 8.755025 14.943699 32 1 0 5.487618 7.853635 0.512949 33 1 0 4.821234 5.043586 3.524037 34 1 0 1.136069 6.333344 3.131268 35 1 0 -0.263432 10.037928 1.536386 36 1 0 2.498643 8.917892 6.585480 37 1 0 1.623047 4.614739 9.977087 38 1 0 1.220612 5.357375 12.024468 39 1 0 0.618270 6.195007 14.248504 40 1 0 0.638122 10.235914 12.744713 41 1 0 1.242911 9.386382 10.497645 42 1 0 4.626951 8.595995 4.974655 43 1 0 4.938758 6.937812 5.546491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167236 0.000000 3 F 5.697655 5.462937 0.000000 4 O 2.821675 4.975899 4.261447 0.000000 5 H 2.825611 4.499405 4.603262 0.969307 0.000000 6 N 6.835238 5.787274 5.693356 4.230985 4.847276 7 N 6.526833 5.478217 3.689475 4.036584 4.713813 8 N 5.296875 5.535783 3.761245 2.875733 3.677363 9 N 2.617567 7.715803 4.761594 4.229607 4.281161 10 N 9.376377 14.738372 11.618931 11.768679 11.685805 11 C 7.278629 5.607367 4.941978 4.633044 5.250725 12 C 5.551899 5.717282 5.040448 3.064916 3.802045 13 C 4.254184 5.864295 3.011164 2.363079 3.222093 14 C 3.356916 4.934112 2.863907 1.418813 1.966663 15 C 4.592694 3.633492 2.375297 2.479267 2.558885 16 C 5.114342 2.357181 3.647448 2.808057 2.529639 17 C 6.407666 1.357902 4.105680 4.197913 3.864361 18 C 7.149032 2.382352 3.641388 5.090737 4.874738 19 C 6.800823 3.641342 2.380113 4.920273 4.896130 20 C 5.610159 4.079976 1.386457 3.786930 3.917174 21 C 2.827223 5.852571 2.886263 2.408824 2.703132 22 C 1.788940 6.725386 4.196589 2.885143 3.003169 23 C 1.692735 8.500808 6.628454 4.463199 4.400751 24 C 2.575979 8.632475 6.087425 4.929846 4.905815 25 C 4.009640 9.866302 7.093703 6.393386 6.345802 26 C 4.694058 10.945284 8.451672 7.339605 7.257510 27 C 6.076415 12.127899 9.469867 8.683650 8.594297 28 C 6.789297 12.341186 9.327259 9.180390 9.109402 29 C 6.342867 11.401313 8.119913 8.450231 8.408545 30 C 5.033690 10.139084 6.914319 7.064295 7.038643 31 C 8.216021 13.654988 10.574461 10.608069 10.529803 32 H 8.330157 5.912033 5.525160 5.651274 6.210516 33 H 4.976902 6.098379 5.625873 2.762107 3.488689 34 H 4.818731 2.564575 4.546722 2.461735 2.020894 35 H 8.149916 2.594685 4.554252 6.133588 5.856557 36 H 3.775125 6.126029 2.211996 3.386484 3.661290 37 H 2.424020 9.280000 7.696511 5.237912 5.131535 38 H 4.400015 10.976978 8.836080 7.180655 7.083335 39 H 6.757512 12.981796 10.494688 9.463194 9.356980 40 H 7.179011 11.758337 8.252202 9.082231 9.053962 41 H 4.994845 9.471489 5.977279 6.640580 6.647802 42 H 4.922759 6.253821 2.343914 3.314239 4.084569 43 H 3.869139 6.761474 3.894050 2.543542 3.487383 6 7 8 9 10 6 N 0.000000 7 N 2.270690 0.000000 8 N 2.198374 1.363925 0.000000 9 N 8.035834 6.969057 6.038477 0.000000 10 N 15.592587 14.408016 13.547828 7.626664 0.000000 11 C 1.364873 1.324148 2.093638 8.050324 15.571122 12 C 1.324675 2.218100 1.351780 6.804869 14.329802 13 C 3.613054 2.450505 1.449877 4.662280 12.114313 14 C 4.388107 3.427990 2.505385 3.796997 11.414540 15 C 4.561784 3.361062 2.990202 4.695467 12.139500 16 C 4.563187 3.910442 3.609079 5.637163 13.007764 17 C 5.291419 4.540347 4.604134 6.682120 13.807775 18 C 5.985131 4.759655 5.092351 6.933158 13.797624 19 C 5.962218 4.299828 4.661514 6.216881 13.014470 20 C 5.277089 3.565269 3.633156 5.097395 12.198941 21 C 5.811462 4.647155 3.791207 2.385249 9.960068 22 C 6.764061 5.868712 4.852509 1.347117 8.930335 23 C 8.468220 7.992200 6.807051 2.311733 7.791353 24 C 8.887202 8.049421 7.002450 1.341858 6.875724 25 C 10.311221 9.360835 8.368592 2.445432 5.400450 26 C 11.296975 10.521284 9.449171 3.727385 4.841859 27 C 12.619306 11.747690 10.720304 4.873076 3.516131 28 C 13.040785 11.942382 11.030793 5.078574 2.596678 29 C 12.203649 10.939144 10.126487 4.232527 3.517329 30 C 10.833999 9.615580 8.774056 2.844937 4.841578 31 C 14.446867 13.296765 12.415627 6.479839 1.163887 32 H 2.156348 2.102969 3.136456 9.008393 16.498478 33 H 2.153351 3.245001 2.137639 6.583424 14.008688 34 H 4.382072 4.267713 3.734718 5.835724 13.227243 35 H 6.812718 5.649643 6.096785 7.869886 14.493224 36 H 6.324655 4.809265 4.208760 2.559679 9.756470 37 H 9.179746 8.885410 7.649182 3.346784 7.723073 38 H 11.134725 10.574293 9.418067 4.084591 5.639534 39 H 13.407212 12.645943 11.571059 5.834512 3.499442 40 H 12.708712 11.289820 10.582605 4.870361 3.500376 41 H 10.255585 8.881628 8.145680 2.486457 5.657534 42 H 4.219429 2.511020 2.057519 4.769575 11.989178 43 H 3.989460 3.243406 2.081148 4.520068 11.792216 11 12 13 14 15 11 C 0.000000 12 C 2.097943 0.000000 13 C 3.487460 2.532913 0.000000 14 C 4.367344 3.299362 1.560123 0.000000 15 C 4.252528 3.831783 2.578794 1.570321 0.000000 16 C 4.427769 4.045992 3.617517 2.577289 1.401545 17 C 4.944704 5.058508 4.761286 3.848717 2.402470 18 C 5.337648 5.808147 5.141078 4.380602 2.810335 19 C 5.168538 5.645701 4.469497 3.881092 2.441728 20 C 4.617088 4.717461 3.188004 2.598422 1.398789 21 C 5.722766 4.671167 2.498288 1.486304 2.456674 22 C 6.865867 5.527138 3.555627 2.580148 3.657801 23 C 8.843435 7.168797 5.615601 4.755274 5.903032 24 C 9.054730 7.606766 5.666612 4.814519 5.818319 25 C 10.421050 9.033378 6.988714 6.187667 7.098441 26 C 11.521547 9.993613 8.107279 7.324080 8.309706 27 C 12.791691 11.319527 9.346327 8.587510 9.510280 28 C 13.069363 11.771138 9.611994 8.875286 9.667240 29 C 12.116334 10.974539 8.694807 7.969304 8.653617 30 C 10.771509 9.604062 7.351466 6.593039 7.319680 31 C 14.445694 13.181137 10.987353 10.272899 11.024400 32 H 1.081516 3.141439 4.475665 5.326522 5.009394 33 H 3.157301 1.079707 2.862436 3.405657 4.220158 34 H 4.570514 3.822326 3.856840 2.805557 2.181902 35 H 6.119603 6.761845 6.213915 5.466315 3.896179 36 H 6.010147 5.285689 2.907688 2.197480 2.686739 37 H 9.663600 7.881344 6.526248 5.702853 6.867939 38 H 11.486056 9.821830 8.148763 7.369411 8.445500 39 H 13.650865 12.096065 10.223166 9.472661 10.439703 40 H 12.513357 11.520511 9.149798 8.462907 9.024602 41 H 10.081028 9.075843 6.725384 5.986265 6.587519 42 H 3.760069 3.343495 1.087030 2.184152 2.840321 43 H 4.118178 2.775906 1.092060 2.162737 3.509151 16 17 18 19 20 16 C 0.000000 17 C 1.389961 0.000000 18 C 2.440794 1.398198 0.000000 19 C 2.813282 2.401470 1.389235 0.000000 20 C 2.397203 2.722110 2.373020 1.371518 0.000000 21 C 3.578620 4.712507 5.019883 4.310307 3.026886 22 C 4.545854 5.720072 6.146264 5.541918 4.331059 23 C 6.513968 7.715141 8.318486 7.869765 6.717193 24 C 6.618434 7.710851 8.085174 7.469050 6.359244 25 C 7.929559 8.934451 9.190601 8.511486 7.478750 26 C 9.052868 10.095320 10.445131 9.834902 8.792154 27 C 10.283416 11.264062 11.524400 10.868811 9.882115 28 C 10.526140 11.405552 11.496608 10.746504 9.842291 29 C 9.583356 10.397685 10.374440 9.553737 8.693027 30 C 8.253928 9.124261 9.167906 8.367010 7.438457 31 C 11.889459 12.721713 12.752365 11.981574 11.129562 32 H 5.087875 5.351909 5.601024 5.501226 5.182834 33 H 4.369160 5.524189 6.420763 6.308726 5.294524 34 H 1.082591 2.133961 3.406070 3.894554 3.399448 35 H 3.404511 2.140589 1.089684 2.180864 3.380950 36 H 3.964118 4.877134 4.875658 3.930505 2.713603 37 H 7.377411 8.586392 9.267246 8.886889 7.747283 38 H 9.093587 10.204191 10.690633 10.169731 9.084037 39 H 11.162187 12.167735 12.488646 11.875482 10.876753 40 H 9.998786 10.715714 10.553449 9.668096 8.899364 41 H 7.591641 8.392538 8.322703 7.449166 6.561725 42 H 4.076880 5.031443 5.114034 4.194633 2.943484 43 H 4.483483 5.719947 6.182250 5.516309 4.198210 21 22 23 24 25 21 C 0.000000 22 C 1.381814 0.000000 23 C 3.804552 2.437912 0.000000 24 C 3.539502 2.235859 1.409518 0.000000 25 C 4.821954 3.621666 2.562905 1.475493 0.000000 26 C 6.042760 4.748912 3.027398 2.514634 1.405279 27 C 7.244986 6.009980 4.415511 3.787103 2.428066 28 C 7.443152 6.358438 5.234077 4.279080 2.803772 29 C 6.496335 5.572895 4.986729 3.768597 2.428313 30 C 5.126979 4.185903 3.810166 2.487694 1.406093 31 C 8.826286 7.775557 6.641301 5.711850 4.236563 32 H 6.656880 7.853045 9.888455 10.055938 11.403578 33 H 4.673761 5.281229 6.607651 7.219354 8.665512 34 H 3.901547 4.645012 6.318810 6.651248 8.025645 35 H 6.059482 7.148511 9.273736 9.008854 10.056154 36 H 1.084096 2.088080 4.470533 3.877524 4.939837 37 H 4.851373 3.500744 1.080851 2.241288 2.946183 38 H 6.224974 4.862912 2.719298 2.752410 2.170175 39 H 8.178368 6.896875 5.066298 4.661646 3.410534 40 H 6.977087 6.213891 5.932045 4.635829 3.411461 41 H 4.500900 3.800490 4.087973 2.679784 2.153313 42 H 2.703115 3.883243 6.090838 5.899386 7.095771 43 H 2.757307 3.448719 5.172190 5.346012 6.661627 26 27 28 29 30 26 C 0.000000 27 C 1.388886 0.000000 28 C 2.416920 1.404996 0.000000 29 C 2.797926 2.434384 1.405932 0.000000 30 C 2.423145 2.797180 2.416378 1.387758 0.000000 31 C 3.726347 2.457281 1.432791 2.458750 3.726174 32 H 12.534978 13.789433 14.019918 13.023977 11.692784 33 H 9.511718 10.865337 11.432664 10.746357 9.377319 34 H 9.034351 10.319401 10.701748 9.872034 8.523243 35 H 11.307788 12.343470 12.263771 11.124310 9.970147 36 H 6.270913 7.347161 7.339520 6.244201 4.940922 37 H 2.888445 4.224761 5.278446 5.317441 4.327488 38 H 1.083830 2.130913 3.390880 3.881623 3.413643 39 H 2.149161 1.083932 2.161540 3.416479 3.881105 40 H 3.882038 3.416217 2.162079 1.084121 2.149087 41 H 3.402304 3.880341 3.400660 2.146094 1.083199 42 H 8.300923 9.453951 9.568062 8.547889 7.258443 43 H 7.671882 8.924293 9.286827 8.477135 7.150387 31 32 33 34 35 31 C 0.000000 32 H 15.382782 0.000000 33 H 12.853029 4.172181 0.000000 34 H 12.091597 5.301213 3.924052 0.000000 35 H 13.477838 6.236435 7.399192 4.269215 0.000000 36 H 8.660382 6.851441 5.456840 4.524165 5.863181 37 H 6.612930 10.723584 7.214857 7.075025 10.208585 38 H 4.586261 12.528117 9.236897 8.946992 11.580580 39 H 2.680018 14.667210 11.576047 11.130147 13.309522 40 H 2.681346 13.371945 11.378909 10.387316 11.246271 41 H 4.601982 10.957235 8.960774 7.974708 9.110310 42 H 10.894055 4.604201 3.842089 4.550156 6.149530 43 H 10.663867 5.145534 2.773486 4.545231 7.263225 36 37 38 39 40 36 H 0.000000 37 H 5.548584 0.000000 38 H 6.625197 2.214776 0.000000 39 H 8.346966 4.663886 2.451689 0.000000 40 H 6.567715 6.342511 4.965701 4.311694 0.000000 41 H 4.135382 4.814982 4.308663 4.964271 2.477255 42 H 2.688507 7.063863 8.472996 10.384534 8.886726 43 H 3.309739 6.001731 7.634564 9.743890 9.010402 41 42 43 41 H 0.000000 42 H 6.525324 0.000000 43 H 6.645954 1.781513 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100069 0.0578078 0.0546158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7492712528 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= -0.000003 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. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2161 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1140. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1964 1849. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271581 A.U. after 1 cycles NFock= 1 Conv=0.98D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001227 -0.000000197 -0.000000525 2 9 -0.000000614 0.000002689 0.000000220 3 9 0.000001345 0.000000053 0.000000527 4 8 -0.000001154 0.000000133 -0.000000411 5 1 -0.000001283 0.000000681 -0.000000368 6 7 -0.000001419 -0.000000638 -0.000000647 7 7 -0.000000102 -0.000000667 -0.000000141 8 7 -0.000000565 -0.000000769 -0.000000327 9 7 0.000000265 -0.000000263 0.000000021 10 7 0.000001783 -0.000000694 0.000000564 11 6 -0.000000638 -0.000000656 -0.000000349 12 6 -0.000001335 -0.000000747 -0.000000645 13 6 -0.000000223 -0.000000840 -0.000000215 14 6 -0.000000347 -0.000000001 -0.000000124 15 6 0.000000055 0.000000687 0.000000147 16 6 -0.000000467 0.000001406 0.000000041 17 6 -0.000000120 0.000002071 0.000000297 18 6 0.000000682 0.000002027 0.000000600 19 6 0.000001154 0.000001387 0.000000654 20 6 0.000000806 0.000000721 0.000000402 21 6 0.000000097 -0.000000118 0.000000056 22 6 -0.000000209 -0.000000101 -0.000000076 23 6 -0.000000987 -0.000000338 -0.000000416 24 6 -0.000000167 -0.000000217 -0.000000154 25 6 0.000000240 -0.000000393 0.000000043 26 6 -0.000000235 -0.000000536 -0.000000157 27 6 0.000000156 -0.000000606 -0.000000025 28 6 0.000001044 -0.000000556 0.000000321 29 6 0.000001535 -0.000000420 0.000000496 30 6 0.000001139 -0.000000340 0.000000350 31 6 0.000001471 -0.000000646 0.000000417 32 1 -0.000000465 -0.000000542 -0.000000258 33 1 -0.000001819 -0.000000818 -0.000000812 34 1 -0.000001098 0.000001435 -0.000000175 35 1 0.000000919 0.000002596 0.000000779 36 1 0.000000747 -0.000000138 0.000000256 37 1 -0.000001447 -0.000000378 -0.000000587 38 1 -0.000000853 -0.000000579 -0.000000411 39 1 -0.000000148 -0.000000708 -0.000000169 40 1 0.000002153 -0.000000385 0.000000736 41 1 0.000001440 -0.000000250 0.000000495 42 1 0.000000403 -0.000001019 -0.000000018 43 1 -0.000000510 -0.000001328 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002689 RMS 0.000000832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000064 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 37 Trust test= 0.00D+00 RLast= 7.01D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00005 0.00322 0.00510 0.00729 0.00950 Eigenvalues --- 0.01221 0.01466 0.01497 0.01605 0.01735 Eigenvalues --- 0.01760 0.01798 0.01958 0.01987 0.02017 Eigenvalues --- 0.02019 0.02083 0.02086 0.02102 0.02127 Eigenvalues --- 0.02135 0.02148 0.02161 0.02175 0.02251 Eigenvalues --- 0.02296 0.02345 0.02394 0.02421 0.02462 Eigenvalues --- 0.02539 0.04034 0.04733 0.04955 0.05476 Eigenvalues --- 0.05748 0.06510 0.06861 0.07219 0.07635 Eigenvalues --- 0.07994 0.08274 0.09425 0.12008 0.12978 Eigenvalues --- 0.14553 0.15817 0.15893 0.15964 0.15986 Eigenvalues --- 0.16002 0.16005 0.16009 0.16068 0.16145 Eigenvalues --- 0.16320 0.17607 0.19773 0.20828 0.22050 Eigenvalues --- 0.22701 0.22943 0.23127 0.23356 0.23809 Eigenvalues --- 0.24061 0.24225 0.24306 0.24616 0.24943 Eigenvalues --- 0.25052 0.25128 0.25394 0.25704 0.25796 Eigenvalues --- 0.26610 0.28348 0.31111 0.33243 0.33598 Eigenvalues --- 0.34448 0.34775 0.35023 0.35084 0.35308 Eigenvalues --- 0.35388 0.35413 0.35500 0.35582 0.35727 Eigenvalues --- 0.35923 0.35982 0.36336 0.37392 0.38529 Eigenvalues --- 0.39191 0.39671 0.40532 0.41262 0.41926 Eigenvalues --- 0.42417 0.42788 0.44132 0.44955 0.44983 Eigenvalues --- 0.46041 0.46154 0.46183 0.46811 0.47756 Eigenvalues --- 0.48535 0.50341 0.50582 0.50803 0.51499 Eigenvalues --- 0.52734 0.53087 0.53427 0.54471 0.56080 Eigenvalues --- 0.58905 0.65272 1.25770 Eigenvalue 1 is 5.05D-05 Eigenvector: D81 D82 D79 D80 D24 1 0.48683 0.47420 0.47044 0.45780 -0.12112 D25 D23 D21 D22 D20 1 -0.11620 -0.10777 -0.09816 -0.09324 -0.08481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.32622015D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07415 0.92585 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38061 0.00000 -0.00000 -0.00000 -0.00000 3.38061 R2 3.19881 0.00000 -0.00000 -0.00000 -0.00000 3.19880 R3 2.56606 -0.00000 0.00000 0.00000 0.00000 2.56606 R4 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R5 1.83173 0.00000 -0.00000 -0.00000 -0.00000 1.83173 R6 2.68117 -0.00000 -0.00000 0.00000 -0.00000 2.68117 R7 2.57924 -0.00000 -0.00000 0.00000 -0.00000 2.57924 R8 2.50327 0.00000 0.00000 0.00000 0.00000 2.50327 R9 2.57744 0.00000 -0.00000 0.00000 -0.00000 2.57744 R10 2.50228 0.00000 0.00000 -0.00000 0.00000 2.50228 R11 2.55449 -0.00000 -0.00000 -0.00000 -0.00000 2.55449 R12 2.73987 -0.00000 0.00000 0.00000 0.00000 2.73987 R13 2.54568 -0.00000 -0.00000 -0.00000 -0.00000 2.54568 R14 2.53574 -0.00000 -0.00000 -0.00000 -0.00000 2.53574 R15 2.19943 0.00000 -0.00000 -0.00000 -0.00000 2.19943 R16 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R17 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R19 2.05419 0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R21 2.96748 -0.00000 -0.00000 -0.00000 -0.00000 2.96748 R22 2.80871 -0.00000 -0.00000 -0.00000 -0.00000 2.80871 R23 2.64854 0.00000 0.00000 -0.00000 -0.00000 2.64854 R24 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R25 2.62665 -0.00000 -0.00000 0.00000 -0.00000 2.62665 R26 2.04580 0.00000 -0.00000 -0.00000 -0.00000 2.04580 R27 2.64221 -0.00000 -0.00000 0.00000 -0.00000 2.64221 R28 2.62527 0.00000 0.00000 0.00000 0.00000 2.62527 R29 2.05920 -0.00000 0.00000 0.00000 0.00000 2.05920 R30 2.59179 0.00000 0.00000 0.00000 0.00000 2.59179 R31 2.61125 -0.00000 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1.78927 A4 1.78552 0.00000 -0.00000 0.00000 -0.00000 1.78552 A5 1.91156 -0.00000 0.00000 -0.00000 -0.00000 1.91156 A6 2.11348 -0.00000 -0.00000 -0.00000 -0.00000 2.11348 A7 2.25785 0.00000 0.00000 0.00000 0.00000 2.25785 A8 1.96357 0.00000 0.00000 0.00000 0.00000 1.96357 A9 2.01085 -0.00000 0.00000 0.00000 0.00000 2.01085 A10 2.15054 0.00000 0.00000 -0.00000 -0.00000 2.15054 A11 2.12176 -0.00000 -0.00000 0.00000 -0.00000 2.12176 A12 1.92756 -0.00000 -0.00000 0.00000 0.00000 1.92756 A13 2.21433 0.00000 -0.00000 0.00000 -0.00000 2.21433 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.96579 0.00000 -0.00000 0.00000 -0.00000 1.96579 A16 1.87681 -0.00000 -0.00000 -0.00000 -0.00000 1.87681 A17 1.90423 0.00000 0.00000 0.00000 0.00000 1.90423 A18 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A19 1.88430 0.00000 0.00000 0.00000 0.00000 1.88430 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83057 0.00000 0.00000 -0.00000 0.00000 1.83057 A22 1.95443 -0.00000 0.00000 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0.00000 -0.00349 D95 -0.00089 0.00000 0.00000 -0.00000 0.00000 -0.00089 D96 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13931 D98 -0.00192 0.00000 0.00000 -0.00000 0.00000 -0.00192 D99 0.00102 0.00000 -0.00000 -0.00000 -0.00000 0.00102 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D102 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D103 0.00040 -0.00000 -0.00000 0.00000 -0.00000 0.00040 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.14069 -0.00000 -0.00000 0.00000 -0.00000 -3.14069 D106 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.449630D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175509 5.334785 7.729378 2 9 0 -0.348955 7.450399 1.363804 3 9 0 2.900852 10.173045 4.809038 4 8 0 2.668076 5.922899 5.013988 5 1 0 1.719929 5.726694 4.968412 6 7 0 5.257667 6.048865 1.670429 7 7 0 4.960446 8.129449 2.530001 8 7 0 4.756080 7.179922 3.487562 9 7 0 1.851990 7.721627 8.754062 10 7 0 -0.048326 9.149882 16.000778 11 6 0 5.257229 7.398427 1.466565 12 6 0 4.935069 5.951925 2.951560 13 6 0 4.374967 7.547536 4.837286 14 6 0 2.855606 7.325734 5.113566 15 6 0 1.976336 8.111342 4.076448 16 6 0 1.168964 7.414849 3.166846 17 6 0 0.429480 8.138149 2.238411 18 6 0 0.424227 9.536167 2.216660 19 6 0 1.249340 10.226090 3.095962 20 6 0 2.009770 9.506537 3.981993 21 6 0 2.499508 7.840911 6.461486 22 6 0 2.167799 7.118402 7.591689 23 6 0 1.760553 5.493354 9.362785 24 6 0 1.629985 6.843913 9.744472 25 6 0 1.271971 7.317829 11.095143 26 6 0 1.093130 6.424460 12.165057 27 6 0 0.753700 6.890827 13.428502 28 6 0 0.587590 8.269520 13.642111 29 6 0 0.765975 9.172177 12.579079 30 6 0 1.104915 8.695648 11.320544 31 6 0 0.236814 8.755025 14.943699 32 1 0 5.487618 7.853637 0.512949 33 1 0 4.821234 5.043587 3.524037 34 1 0 1.136070 6.333343 3.131268 35 1 0 -0.263433 10.037926 1.536385 36 1 0 2.498642 8.917891 6.585480 37 1 0 1.623048 4.614739 9.977087 38 1 0 1.220606 5.357375 12.024467 39 1 0 0.618264 6.195007 14.248503 40 1 0 0.638128 10.235915 12.744714 41 1 0 1.242917 9.386382 10.497646 42 1 0 4.626951 8.595995 4.974655 43 1 0 4.938758 6.937812 5.546491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167236 0.000000 3 F 5.697654 5.462937 0.000000 4 O 2.821674 4.975899 4.261447 0.000000 5 H 2.825611 4.499404 4.603262 0.969307 0.000000 6 N 6.835238 5.787273 5.693356 4.230985 4.847275 7 N 6.526833 5.478217 3.689475 4.036584 4.713813 8 N 5.296875 5.535782 3.761245 2.875733 3.677363 9 N 2.617567 7.715804 4.761593 4.229606 4.281161 10 N 9.376377 14.738372 11.618930 11.768679 11.685805 11 C 7.278629 5.607367 4.941978 4.633045 5.250725 12 C 5.551899 5.717281 5.040448 3.064916 3.802045 13 C 4.254184 5.864294 3.011164 2.363079 3.222093 14 C 3.356916 4.934112 2.863907 1.418813 1.966663 15 C 4.592694 3.633492 2.375297 2.479267 2.558885 16 C 5.114342 2.357181 3.647448 2.808057 2.529638 17 C 6.407666 1.357902 4.105680 4.197913 3.864360 18 C 7.149032 2.382352 3.641388 5.090737 4.874738 19 C 6.800823 3.641342 2.380113 4.920273 4.896130 20 C 5.610159 4.079976 1.386457 3.786930 3.917174 21 C 2.827223 5.852572 2.886262 2.408824 2.703132 22 C 1.788940 6.725386 4.196588 2.885143 3.003169 23 C 1.692735 8.500808 6.628454 4.463199 4.400751 24 C 2.575979 8.632475 6.087424 4.929846 4.905815 25 C 4.009640 9.866302 7.093703 6.393386 6.345802 26 C 4.694058 10.945283 8.451672 7.339605 7.257510 27 C 6.076415 12.127898 9.469867 8.683650 8.594296 28 C 6.789297 12.341186 9.327259 9.180389 9.109402 29 C 6.342867 11.401315 8.119912 8.450231 8.408546 30 C 5.033690 10.139085 6.914318 7.064294 7.038644 31 C 8.216021 13.654988 10.574461 10.608069 10.529804 32 H 8.330158 5.912033 5.525160 5.651275 6.210516 33 H 4.976903 6.098377 5.625872 2.762107 3.488689 34 H 4.818731 2.564575 4.546722 2.461735 2.020894 35 H 8.149916 2.594685 4.554252 6.133588 5.856556 36 H 3.775125 6.126029 2.211996 3.386484 3.661290 37 H 2.424020 9.280000 7.696510 5.237912 5.131535 38 H 4.400015 10.976976 8.836080 7.180655 7.083334 39 H 6.757512 12.981794 10.494688 9.463194 9.356979 40 H 7.179011 11.758339 8.252201 9.082231 9.053963 41 H 4.994845 9.471492 5.977278 6.640580 6.647804 42 H 4.922759 6.253821 2.343914 3.314239 4.084569 43 H 3.869139 6.761473 3.894050 2.543541 3.487383 6 7 8 9 10 6 N 0.000000 7 N 2.270690 0.000000 8 N 2.198374 1.363925 0.000000 9 N 8.035834 6.969057 6.038477 0.000000 10 N 15.592587 14.408016 13.547828 7.626664 0.000000 11 C 1.364873 1.324148 2.093638 8.050324 15.571122 12 C 1.324675 2.218100 1.351780 6.804869 14.329802 13 C 3.613054 2.450505 1.449877 4.662280 12.114313 14 C 4.388107 3.427990 2.505385 3.796997 11.414540 15 C 4.561784 3.361062 2.990202 4.695467 12.139500 16 C 4.563186 3.910443 3.609079 5.637164 13.007764 17 C 5.291418 4.540347 4.604133 6.682120 13.807775 18 C 5.985130 4.759655 5.092350 6.933158 13.797624 19 C 5.962217 4.299828 4.661514 6.216881 13.014470 20 C 5.277088 3.565269 3.633156 5.097395 12.198941 21 C 5.811462 4.647155 3.791207 2.385249 9.960068 22 C 6.764061 5.868712 4.852509 1.347117 8.930335 23 C 8.468220 7.992200 6.807051 2.311733 7.791353 24 C 8.887202 8.049421 7.002450 1.341858 6.875724 25 C 10.311221 9.360835 8.368592 2.445432 5.400450 26 C 11.296975 10.521284 9.449172 3.727385 4.841859 27 C 12.619307 11.747691 10.720304 4.873076 3.516131 28 C 13.040785 11.942381 11.030793 5.078574 2.596678 29 C 12.203648 10.939143 10.126486 4.232527 3.517329 30 C 10.833999 9.615579 8.774055 2.844937 4.841578 31 C 14.446867 13.296764 12.415627 6.479839 1.163887 32 H 2.156348 2.102969 3.136456 9.008393 16.498477 33 H 2.153351 3.245001 2.137639 6.583424 14.008688 34 H 4.382071 4.267713 3.734717 5.835725 13.227243 35 H 6.812717 5.649643 6.096785 7.869886 14.493224 36 H 6.324654 4.809265 4.208760 2.559679 9.756470 37 H 9.179746 8.885410 7.649182 3.346783 7.723073 38 H 11.134726 10.574294 9.418068 4.084591 5.639534 39 H 13.407213 12.645944 11.571060 5.834512 3.499442 40 H 12.708711 11.289819 10.582604 4.870361 3.500376 41 H 10.255584 8.881626 8.145678 2.486457 5.657534 42 H 4.219429 2.511020 2.057519 4.769574 11.989178 43 H 3.989460 3.243406 2.081148 4.520067 11.792216 11 12 13 14 15 11 C 0.000000 12 C 2.097943 0.000000 13 C 3.487460 2.532913 0.000000 14 C 4.367344 3.299362 1.560123 0.000000 15 C 4.252528 3.831782 2.578794 1.570321 0.000000 16 C 4.427769 4.045991 3.617517 2.577289 1.401545 17 C 4.944704 5.058506 4.761286 3.848716 2.402470 18 C 5.337648 5.808146 5.141077 4.380602 2.810335 19 C 5.168538 5.645700 4.469497 3.881092 2.441728 20 C 4.617087 4.717460 3.188004 2.598422 1.398789 21 C 5.722766 4.671167 2.498288 1.486304 2.456674 22 C 6.865867 5.527138 3.555627 2.580147 3.657801 23 C 8.843435 7.168797 5.615600 4.755273 5.903032 24 C 9.054730 7.606766 5.666612 4.814519 5.818319 25 C 10.421050 9.033378 6.988714 6.187667 7.098441 26 C 11.521547 9.993613 8.107279 7.324080 8.309706 27 C 12.791691 11.319527 9.346327 8.587510 9.510279 28 C 13.069362 11.771138 9.611993 8.875286 9.667240 29 C 12.116333 10.974539 8.694806 7.969304 8.653617 30 C 10.771508 9.604061 7.351465 6.593039 7.319680 31 C 14.445693 13.181137 10.987353 10.272899 11.024400 32 H 1.081516 3.141439 4.475665 5.326522 5.009394 33 H 3.157301 1.079707 2.862436 3.405656 4.220157 34 H 4.570514 3.822325 3.856840 2.805557 2.181902 35 H 6.119603 6.761844 6.213915 5.466315 3.896179 36 H 6.010146 5.285688 2.907688 2.197480 2.686739 37 H 9.663600 7.881344 6.526247 5.702853 6.867939 38 H 11.486057 9.821831 8.148765 7.369411 8.445499 39 H 13.650866 12.096066 10.223167 9.472661 10.439703 40 H 12.513356 11.520510 9.149796 8.462907 9.024602 41 H 10.081027 9.075842 6.725383 5.986264 6.587520 42 H 3.760069 3.343495 1.087030 2.184152 2.840321 43 H 4.118177 2.775906 1.092060 2.162737 3.509151 16 17 18 19 20 16 C 0.000000 17 C 1.389961 0.000000 18 C 2.440794 1.398198 0.000000 19 C 2.813283 2.401471 1.389236 0.000000 20 C 2.397203 2.722110 2.373020 1.371518 0.000000 21 C 3.578620 4.712507 5.019883 4.310307 3.026886 22 C 4.545854 5.720072 6.146264 5.541918 4.331059 23 C 6.513968 7.715141 8.318486 7.869765 6.717192 24 C 6.618434 7.710851 8.085174 7.469050 6.359243 25 C 7.929559 8.934451 9.190601 8.511486 7.478749 26 C 9.052868 10.095318 10.445130 9.834901 8.792153 27 C 10.283415 11.264061 11.524400 10.868810 9.882115 28 C 10.526140 11.405552 11.496608 10.746503 9.842290 29 C 9.583357 10.397686 10.374441 9.553737 8.693027 30 C 8.253929 9.124262 9.167907 8.367011 7.438457 31 C 11.889459 12.721713 12.752365 11.981574 11.129561 32 H 5.087875 5.351908 5.601023 5.501226 5.182834 33 H 4.369158 5.524188 6.420762 6.308725 5.294524 34 H 1.082591 2.133961 3.406070 3.894555 3.399448 35 H 3.404511 2.140589 1.089684 2.180864 3.380950 36 H 3.964118 4.877134 4.875658 3.930505 2.713603 37 H 7.377410 8.586392 9.267246 8.886889 7.747283 38 H 9.093586 10.204189 10.690631 10.169730 9.084036 39 H 11.162186 12.167734 12.488644 11.875481 10.876752 40 H 9.998788 10.715716 10.553451 9.668097 8.899364 41 H 7.591643 8.392540 8.322705 7.449167 6.561725 42 H 4.076880 5.031443 5.114034 4.194634 2.943484 43 H 4.483483 5.719947 6.182249 5.516309 4.198210 21 22 23 24 25 21 C 0.000000 22 C 1.381813 0.000000 23 C 3.804552 2.437912 0.000000 24 C 3.539502 2.235859 1.409519 0.000000 25 C 4.821954 3.621666 2.562905 1.475493 0.000000 26 C 6.042760 4.748911 3.027398 2.514634 1.405279 27 C 7.244986 6.009980 4.415511 3.787103 2.428066 28 C 7.443152 6.358438 5.234077 4.279080 2.803772 29 C 6.496334 5.572895 4.986729 3.768597 2.428313 30 C 5.126979 4.185903 3.810166 2.487694 1.406093 31 C 8.826286 7.775557 6.641301 5.711850 4.236563 32 H 6.656880 7.853045 9.888455 10.055938 11.403578 33 H 4.673761 5.281229 6.607651 7.219354 8.665512 34 H 3.901547 4.645012 6.318810 6.651248 8.025645 35 H 6.059483 7.148511 9.273736 9.008854 10.056154 36 H 1.084095 2.088079 4.470532 3.877523 4.939836 37 H 4.851372 3.500744 1.080851 2.241288 2.946184 38 H 6.224974 4.862912 2.719298 2.752410 2.170175 39 H 8.178368 6.896875 5.066298 4.661646 3.410534 40 H 6.977087 6.213891 5.932045 4.635829 3.411461 41 H 4.500899 3.800490 4.087973 2.679784 2.153313 42 H 2.703115 3.883243 6.090838 5.899386 7.095771 43 H 2.757307 3.448719 5.172190 5.346012 6.661627 26 27 28 29 30 26 C 0.000000 27 C 1.388886 0.000000 28 C 2.416920 1.404996 0.000000 29 C 2.797926 2.434384 1.405932 0.000000 30 C 2.423145 2.797180 2.416378 1.387758 0.000000 31 C 3.726347 2.457281 1.432792 2.458750 3.726174 32 H 12.534978 13.789434 14.019918 13.023976 11.692783 33 H 9.511719 10.865338 11.432664 10.746357 9.377319 34 H 9.034350 10.319400 10.701748 9.872036 8.523244 35 H 11.307787 12.343470 12.263771 11.124311 9.970148 36 H 6.270913 7.347161 7.339520 6.244200 4.940921 37 H 2.888445 4.224761 5.278446 5.317441 4.327488 38 H 1.083830 2.130913 3.390880 3.881623 3.413643 39 H 2.149161 1.083932 2.161540 3.416479 3.881105 40 H 3.882038 3.416217 2.162079 1.084121 2.149087 41 H 3.402304 3.880341 3.400660 2.146094 1.083199 42 H 8.300923 9.453952 9.568062 8.547888 7.258441 43 H 7.671883 8.924293 9.286827 8.477134 7.150386 31 32 33 34 35 31 C 0.000000 32 H 15.382782 0.000000 33 H 12.853030 4.172181 0.000000 34 H 12.091597 5.301213 3.924051 0.000000 35 H 13.477839 6.236435 7.399190 4.269215 0.000000 36 H 8.660382 6.851440 5.456840 4.524165 5.863181 37 H 6.612930 10.723584 7.214857 7.075025 10.208585 38 H 4.586261 12.528118 9.236899 8.946990 11.580578 39 H 2.680018 14.667211 11.576048 11.130146 13.309521 40 H 2.681346 13.371944 11.378908 10.387317 11.246273 41 H 4.601982 10.957234 8.960773 7.974710 9.110313 42 H 10.894054 4.604201 3.842089 4.550156 6.149530 43 H 10.663867 5.145534 2.773486 4.545231 7.263225 36 37 38 39 40 36 H 0.000000 37 H 5.548584 0.000000 38 H 6.625197 2.214776 0.000000 39 H 8.346966 4.663886 2.451689 0.000000 40 H 6.567714 6.342511 4.965701 4.311694 0.000000 41 H 4.135381 4.814983 4.308663 4.964271 2.477255 42 H 2.688507 7.063862 8.472998 10.384535 8.886724 43 H 3.309739 6.001731 7.634566 9.743892 9.010400 41 42 43 41 H 0.000000 42 H 6.525322 0.000000 43 H 6.645952 1.781513 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100069 0.0578078 0.0546158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7493055630 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.000003 -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. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2309 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3230 1144. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271581 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001238 -0.000000196 -0.000000509 2 9 -0.000000609 0.000002697 0.000000221 3 9 0.000001316 0.000000035 0.000000500 4 8 -0.000001156 0.000000120 -0.000000416 5 1 -0.000001281 0.000000685 -0.000000364 6 7 -0.000001410 -0.000000653 -0.000000632 7 7 -0.000000107 -0.000000675 -0.000000152 8 7 -0.000000572 -0.000000766 -0.000000331 9 7 0.000000258 -0.000000228 0.000000051 10 7 0.000001792 -0.000000699 0.000000558 11 6 -0.000000636 -0.000000629 -0.000000346 12 6 -0.000001337 -0.000000756 -0.000000636 13 6 -0.000000221 -0.000000843 -0.000000228 14 6 -0.000000329 -0.000000006 -0.000000124 15 6 0.000000028 0.000000719 0.000000122 16 6 -0.000000470 0.000001411 0.000000051 17 6 -0.000000127 0.000002047 0.000000291 18 6 0.000000689 0.000002051 0.000000599 19 6 0.000001165 0.000001349 0.000000653 20 6 0.000000841 0.000000743 0.000000435 21 6 0.000000108 -0.000000102 0.000000016 22 6 -0.000000215 -0.000000142 -0.000000085 23 6 -0.000000994 -0.000000307 -0.000000405 24 6 -0.000000161 -0.000000301 -0.000000121 25 6 0.000000243 -0.000000397 0.000000035 26 6 -0.000000173 -0.000000524 -0.000000149 27 6 0.000000224 -0.000000615 -0.000000019 28 6 0.000001047 -0.000000553 0.000000306 29 6 0.000001473 -0.000000420 0.000000476 30 6 0.000001072 -0.000000349 0.000000343 31 6 0.000001459 -0.000000636 0.000000440 32 1 -0.000000463 -0.000000543 -0.000000261 33 1 -0.000001818 -0.000000816 -0.000000813 34 1 -0.000001099 0.000001433 -0.000000175 35 1 0.000000921 0.000002600 0.000000778 36 1 0.000000746 -0.000000121 0.000000259 37 1 -0.000001447 -0.000000359 -0.000000601 38 1 -0.000000816 -0.000000569 -0.000000399 39 1 -0.000000111 -0.000000704 -0.000000158 40 1 0.000002116 -0.000000387 0.000000730 41 1 0.000001402 -0.000000249 0.000000485 42 1 0.000000404 -0.000001017 -0.000000016 43 1 -0.000000513 -0.000001328 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002697 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000023 RMS 0.000000004 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 38 DE= -2.18D-11 DEPred=-3.45D-12 R= 6.33D+00 Trust test= 6.33D+00 RLast= 6.54D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00009 0.00268 0.00508 0.00671 0.00957 Eigenvalues --- 0.01196 0.01410 0.01499 0.01591 0.01734 Eigenvalues --- 0.01760 0.01795 0.01880 0.01959 0.02018 Eigenvalues --- 0.02019 0.02062 0.02084 0.02088 0.02127 Eigenvalues --- 0.02131 0.02144 0.02161 0.02169 0.02243 Eigenvalues --- 0.02296 0.02375 0.02405 0.02409 0.02434 Eigenvalues --- 0.02537 0.03972 0.04750 0.04947 0.05362 Eigenvalues --- 0.05603 0.06448 0.06846 0.07214 0.07407 Eigenvalues --- 0.07772 0.08273 0.09336 0.11242 0.12300 Eigenvalues --- 0.12934 0.15189 0.15818 0.15956 0.15983 Eigenvalues --- 0.16002 0.16004 0.16009 0.16041 0.16104 Eigenvalues --- 0.16246 0.17562 0.18421 0.19687 0.22016 Eigenvalues --- 0.22600 0.22876 0.22895 0.23144 0.23789 Eigenvalues --- 0.23938 0.24194 0.24293 0.24455 0.24893 Eigenvalues --- 0.24972 0.25068 0.25216 0.25631 0.25789 Eigenvalues --- 0.26594 0.28286 0.31083 0.32374 0.33237 Eigenvalues --- 0.34361 0.34624 0.34933 0.35058 0.35292 Eigenvalues --- 0.35364 0.35388 0.35413 0.35545 0.35654 Eigenvalues --- 0.35867 0.35956 0.36185 0.36509 0.38278 Eigenvalues --- 0.39271 0.39500 0.39994 0.41157 0.41765 Eigenvalues --- 0.41955 0.42559 0.43758 0.44850 0.44938 Eigenvalues --- 0.45214 0.45983 0.46119 0.46238 0.47585 Eigenvalues --- 0.48096 0.49675 0.50511 0.50616 0.51351 Eigenvalues --- 0.51550 0.52810 0.53380 0.54349 0.55494 Eigenvalues --- 0.58870 0.65115 1.25180 Eigenvalue 1 is 9.31D-05 Eigenvector: D81 D82 D79 D80 D25 1 0.50402 0.48787 0.48128 0.46513 -0.07585 D22 D24 D21 D23 D20 1 -0.07526 -0.07514 -0.07455 -0.06891 -0.06832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.02285725D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00753 -0.00753 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38061 0.00000 -0.00000 0.00000 0.00000 3.38061 R2 3.19880 0.00000 -0.00000 0.00000 0.00000 3.19880 R3 2.56606 -0.00000 0.00000 -0.00000 -0.00000 2.56606 R4 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R5 1.83173 0.00000 -0.00000 -0.00000 -0.00000 1.83173 R6 2.68117 0.00000 -0.00000 -0.00000 -0.00000 2.68117 R7 2.57924 -0.00000 -0.00000 -0.00000 -0.00000 2.57924 R8 2.50327 -0.00000 0.00000 -0.00000 -0.00000 2.50327 R9 2.57744 0.00000 -0.00000 0.00000 0.00000 2.57744 R10 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R11 2.55449 0.00000 -0.00000 0.00000 0.00000 2.55449 R12 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R13 2.54568 -0.00000 -0.00000 -0.00000 -0.00000 2.54568 R14 2.53574 0.00000 -0.00000 0.00000 0.00000 2.53574 R15 2.19943 0.00000 -0.00000 0.00000 0.00000 2.19943 R16 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R17 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R19 2.05419 0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06369 0.00000 -0.00000 -0.00000 -0.00000 2.06369 R21 2.96748 0.00000 -0.00000 0.00000 0.00000 2.96748 R22 2.80871 0.00000 -0.00000 0.00000 0.00000 2.80871 R23 2.64854 -0.00000 -0.00000 -0.00000 -0.00000 2.64854 R24 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R25 2.62665 -0.00000 -0.00000 -0.00000 -0.00000 2.62665 R26 2.04580 -0.00000 -0.00000 -0.00000 -0.00000 2.04580 R27 2.64221 -0.00000 -0.00000 0.00000 0.00000 2.64221 R28 2.62527 -0.00000 0.00000 -0.00000 -0.00000 2.62527 R29 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R30 2.59179 -0.00000 0.00000 -0.00000 -0.00000 2.59179 R31 2.61125 0.00000 -0.00000 0.00000 0.00000 2.61125 R32 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R33 2.66360 0.00000 0.00000 -0.00000 -0.00000 2.66360 R34 2.04251 0.00000 0.00000 -0.00000 -0.00000 2.04251 R35 2.78828 0.00000 -0.00000 0.00000 0.00000 2.78828 R36 2.65559 -0.00000 -0.00000 -0.00000 -0.00000 2.65559 R37 2.65713 -0.00000 -0.00000 0.00000 0.00000 2.65713 R38 2.62461 -0.00000 0.00000 -0.00000 -0.00000 2.62461 R39 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R40 2.65506 0.00000 0.00000 0.00000 0.00000 2.65506 R41 2.04833 -0.00000 0.00000 -0.00000 -0.00000 2.04833 R42 2.65683 0.00000 0.00000 0.00000 0.00000 2.65683 R43 2.70758 -0.00000 0.00000 -0.00000 -0.00000 2.70758 R44 2.62248 -0.00000 0.00000 -0.00000 -0.00000 2.62248 R45 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R46 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 A1 1.55061 -0.00000 -0.00000 -0.00000 -0.00000 1.55061 A2 1.90999 0.00000 0.00000 0.00000 0.00000 1.90999 A3 1.78927 0.00000 -0.00000 0.00000 0.00000 1.78927 A4 1.78552 -0.00000 -0.00000 0.00000 0.00000 1.78552 A5 1.91156 -0.00000 -0.00000 -0.00000 -0.00000 1.91156 A6 2.11348 0.00000 -0.00000 0.00000 0.00000 2.11348 A7 2.25785 0.00000 0.00000 -0.00000 -0.00000 2.25785 A8 1.96357 0.00000 0.00000 0.00000 0.00000 1.96357 A9 2.01085 -0.00000 0.00000 -0.00000 -0.00000 2.01085 A10 2.15054 0.00000 -0.00000 0.00000 0.00000 2.15054 A11 2.12176 -0.00000 -0.00000 -0.00000 -0.00000 2.12176 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.21433 0.00000 -0.00000 0.00000 0.00000 2.21433 A14 2.14129 -0.00000 -0.00000 -0.00000 -0.00000 2.14129 A15 1.96579 0.00000 -0.00000 0.00000 0.00000 1.96579 A16 1.87681 0.00000 -0.00000 0.00000 0.00000 1.87681 A17 1.90423 -0.00000 0.00000 -0.00000 -0.00000 1.90423 A18 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A19 1.88430 0.00000 0.00000 -0.00000 -0.00000 1.88430 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83057 0.00000 0.00000 -0.00000 -0.00000 1.83057 A22 1.95443 0.00000 -0.00000 -0.00000 -0.00000 1.95443 A23 1.95486 -0.00000 -0.00000 0.00000 0.00000 1.95486 A24 1.93608 -0.00000 -0.00000 0.00000 0.00000 1.93608 A25 1.92266 0.00000 -0.00000 0.00000 0.00000 1.92266 A26 1.86649 0.00000 0.00000 -0.00000 -0.00000 1.86649 A27 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A28 2.12965 0.00000 0.00000 -0.00000 -0.00000 2.12965 A29 2.05512 -0.00000 -0.00000 0.00000 0.00000 2.05513 A30 2.07302 0.00000 -0.00000 0.00000 0.00000 2.07302 A31 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A32 2.07343 0.00000 -0.00000 0.00000 0.00000 2.07343 A33 2.06196 -0.00000 -0.00000 0.00000 0.00000 2.06196 A34 2.08776 -0.00000 -0.00000 -0.00000 -0.00000 2.08776 A35 2.13258 0.00000 0.00000 -0.00000 -0.00000 2.13258 A36 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A37 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 A38 2.14274 -0.00000 -0.00000 0.00000 0.00000 2.14274 A39 2.06877 0.00000 -0.00000 0.00000 0.00000 2.06877 A40 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 A41 2.08231 0.00000 -0.00000 0.00000 0.00000 2.08231 A42 2.15755 -0.00000 0.00000 -0.00000 -0.00000 2.15755 A43 2.23704 0.00000 -0.00000 0.00000 0.00000 2.23704 A44 2.03561 -0.00000 -0.00000 -0.00000 -0.00000 2.03561 A45 2.01053 -0.00000 0.00000 0.00000 0.00000 2.01053 A46 1.96173 0.00000 0.00000 -0.00000 -0.00000 1.96173 A47 2.19350 -0.00000 0.00000 -0.00000 -0.00000 2.19350 A48 2.12690 0.00000 -0.00000 0.00000 0.00000 2.12690 A49 1.95386 -0.00000 0.00000 -0.00000 -0.00000 1.95386 A50 2.09840 0.00000 -0.00000 -0.00000 -0.00000 2.09840 A51 2.23090 0.00000 0.00000 0.00000 0.00000 2.23090 A52 1.99495 0.00000 -0.00000 0.00000 0.00000 1.99495 A53 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A54 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 A55 2.12191 -0.00000 0.00000 0.00000 0.00000 2.12191 A56 2.08323 -0.00000 -0.00000 -0.00000 -0.00000 2.08323 A57 2.07804 0.00000 0.00000 0.00000 0.00000 2.07804 A58 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A59 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A60 2.06842 -0.00000 -0.00000 -0.00000 -0.00000 2.06842 A61 2.09058 -0.00000 -0.00000 -0.00000 -0.00000 2.09058 A62 2.09805 0.00000 0.00000 0.00000 0.00000 2.09805 A63 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A64 2.09446 0.00000 -0.00000 0.00000 0.00000 2.09446 A65 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A66 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A67 2.09004 -0.00000 -0.00000 -0.00000 -0.00000 2.09004 A68 2.09380 -0.00000 -0.00000 0.00000 0.00000 2.09380 A69 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A71 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A72 2.09567 -0.00000 -0.00000 -0.00000 -0.00000 2.09567 A73 3.14204 0.00000 -0.00000 -0.00000 -0.00000 3.14204 A74 3.14137 0.00000 -0.00000 0.00000 0.00000 3.14137 D1 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D2 3.08598 0.00000 0.00000 0.00000 0.00000 3.08598 D3 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D4 3.13772 -0.00000 0.00000 -0.00000 -0.00000 3.13772 D5 -2.91263 -0.00000 0.00000 -0.00000 -0.00000 -2.91263 D6 -0.81145 -0.00000 0.00000 -0.00000 -0.00000 -0.81145 D7 1.28532 -0.00000 0.00000 -0.00000 -0.00000 1.28532 D8 0.00201 0.00000 -0.00000 0.00000 0.00000 0.00201 D9 3.13611 0.00000 -0.00000 0.00000 0.00000 3.13611 D10 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D11 3.13795 0.00000 -0.00000 0.00000 0.00000 3.13795 D12 -0.00320 0.00000 -0.00000 0.00000 0.00000 -0.00320 D13 -3.12104 0.00000 -0.00000 0.00000 0.00000 -3.12104 D14 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D15 -3.13351 -0.00000 0.00000 -0.00000 -0.00000 -3.13351 D16 0.00476 -0.00000 0.00000 -0.00000 -0.00000 0.00476 D17 -3.13715 -0.00000 0.00000 -0.00000 -0.00000 -3.13715 D18 3.12004 -0.00000 0.00000 -0.00000 -0.00000 3.12004 D19 -0.02188 -0.00000 0.00000 -0.00000 -0.00000 -0.02188 D20 1.78822 -0.00000 0.00000 -0.00000 -0.00000 1.78822 D21 -0.32778 -0.00000 0.00000 -0.00000 -0.00000 -0.32778 D22 -2.40288 -0.00000 0.00000 -0.00000 -0.00000 -2.40288 D23 -1.32441 -0.00000 0.00000 -0.00000 -0.00000 -1.32441 D24 2.84278 -0.00000 0.00000 -0.00000 -0.00000 2.84277 D25 0.76768 -0.00000 0.00000 -0.00000 -0.00000 0.76768 D26 0.01033 -0.00000 -0.00000 -0.00000 -0.00000 0.01033 D27 -3.08467 -0.00000 -0.00000 -0.00000 -0.00000 -3.08467 D28 -0.00914 0.00000 0.00000 0.00000 0.00000 -0.00914 D29 3.14062 0.00000 -0.00000 0.00000 0.00000 3.14062 D30 1.13058 -0.00000 0.00000 -0.00000 -0.00000 1.13058 D31 -0.98273 -0.00000 0.00000 -0.00000 -0.00000 -0.98273 D32 -3.04594 -0.00000 0.00000 -0.00000 -0.00000 -3.04594 D33 -3.06039 0.00000 0.00000 -0.00000 -0.00000 -3.06039 D34 1.10949 -0.00000 0.00000 -0.00000 -0.00000 1.10949 D35 -0.95373 -0.00000 0.00000 -0.00000 -0.00000 -0.95373 D36 -0.97299 -0.00000 0.00000 -0.00000 -0.00000 -0.97299 D37 -3.08630 -0.00000 0.00000 -0.00000 -0.00000 -3.08630 D38 1.13367 -0.00000 0.00000 -0.00000 -0.00000 1.13367 D39 -0.03702 0.00000 -0.00000 0.00000 0.00000 -0.03701 D40 -3.12833 0.00000 -0.00000 0.00000 0.00000 -3.12833 D41 2.00159 0.00000 -0.00000 0.00000 0.00000 2.00159 D42 -1.08973 0.00000 -0.00000 0.00000 0.00000 -1.08973 D43 -2.18462 0.00000 -0.00000 0.00000 0.00000 -2.18462 D44 1.00725 0.00000 -0.00000 0.00000 0.00000 1.00725 D45 0.12833 -0.00000 -0.00000 -0.00000 -0.00000 0.12833 D46 -3.01560 0.00000 -0.00000 -0.00000 -0.00000 -3.01560 D47 -1.90196 -0.00000 0.00000 -0.00000 -0.00000 -1.90197 D48 1.23729 0.00000 -0.00000 -0.00000 -0.00000 1.23729 D49 2.27566 -0.00000 0.00000 -0.00000 -0.00000 2.27566 D50 -0.86826 -0.00000 -0.00000 -0.00000 -0.00000 -0.86826 D51 -3.11238 -0.00000 -0.00000 -0.00000 -0.00000 -3.11238 D52 -0.02167 -0.00000 0.00000 -0.00000 -0.00000 -0.02167 D53 -0.01895 -0.00000 -0.00000 0.00000 0.00000 -0.01895 D54 3.07176 0.00000 0.00000 0.00000 0.00000 3.07176 D55 0.04719 0.00000 -0.00000 0.00000 0.00000 0.04719 D56 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D57 -3.04529 0.00000 -0.00000 -0.00000 -0.00000 -3.04529 D58 0.05776 0.00000 0.00000 -0.00000 -0.00000 0.05776 D59 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 D60 -0.04482 0.00000 0.00000 -0.00000 -0.00000 -0.04482 D61 0.04972 -0.00000 -0.00000 -0.00000 -0.00000 0.04972 D62 -3.13737 -0.00000 0.00000 -0.00000 -0.00000 -3.13737 D63 -3.11536 0.00000 -0.00000 0.00000 0.00000 -3.11536 D64 0.07231 -0.00000 -0.00000 0.00000 0.00000 0.07231 D65 0.07239 0.00000 -0.00000 0.00000 0.00000 0.07239 D66 -3.02314 0.00000 -0.00000 0.00000 0.00000 -3.02314 D67 -0.03394 -0.00000 0.00000 -0.00000 -0.00000 -0.03394 D68 3.05936 -0.00000 0.00000 -0.00000 -0.00000 3.05936 D69 3.07139 0.00000 0.00000 0.00000 0.00000 3.07139 D70 -0.03084 0.00000 -0.00000 0.00000 0.00000 -0.03084 D71 0.06423 -0.00000 -0.00000 0.00000 0.00000 0.06423 D72 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D73 -3.07506 -0.00000 -0.00000 0.00000 0.00000 -3.07506 D74 0.01350 -0.00000 0.00000 0.00000 0.00000 0.01350 D75 0.00372 -0.00000 -0.00000 -0.00000 -0.00000 0.00372 D76 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13667 D77 -3.13169 0.00000 -0.00000 0.00000 0.00000 -3.13169 D78 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D79 -3.09075 -0.00000 -0.00000 -0.00000 -0.00000 -3.09075 D80 0.05091 -0.00000 -0.00000 -0.00000 -0.00000 0.05091 D81 0.05997 -0.00000 -0.00000 -0.00000 -0.00000 0.05997 D82 -3.08156 -0.00000 -0.00000 -0.00000 -0.00000 -3.08156 D83 -3.13945 0.00000 -0.00000 0.00000 0.00000 -3.13945 D84 0.00644 -0.00000 -0.00000 -0.00000 -0.00000 0.00644 D85 0.00207 0.00000 -0.00000 0.00000 0.00000 0.00207 D86 -3.13522 -0.00000 -0.00000 -0.00000 -0.00000 -3.13522 D87 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D88 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D89 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D90 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D91 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13671 D94 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D96 3.14106 0.00000 -0.00000 0.00000 0.00000 3.14106 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D98 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D99 0.00102 0.00000 -0.00000 0.00000 0.00000 0.00102 D100 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D101 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D102 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D106 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.685974D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7889 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6927 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3579 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3865 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9693 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4188 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3649 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3247 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3639 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3241 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3518 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4499 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3471 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3419 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1639 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5601 -DE/DX = 0.0 ! ! R19 R(13,42) 1.087 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0921 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5703 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4863 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4015 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3988 -DE/DX = 0.0 ! ! R25 R(16,17) 1.39 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0826 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3982 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3892 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0897 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3715 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3818 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0841 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4095 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0809 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4755 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4053 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4061 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3889 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0838 -DE/DX = 0.0 ! ! R40 R(27,28) 1.405 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0839 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4059 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4328 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3878 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0841 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0832 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8434 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.4344 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.5174 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3029 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5242 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0937 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3652 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.5043 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2135 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2169 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5682 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4413 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8718 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6868 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.6313 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5333 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1046 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.9073 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9625 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6803 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.8838 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.9804 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0054 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.9294 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.1604 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.9418 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1701 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.0199 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.75 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7755 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.3629 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.7988 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.1415 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6197 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.1879 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.9784 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.1958 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7701 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.532 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.0375 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.3076 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.6187 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.1731 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.632 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1948 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.3991 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6781 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8626 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.9481 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2297 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8212 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3021 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3778 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3182 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5764 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.3605 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0631 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6789 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8088 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5119 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7816 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2094 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0089 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.004 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9713 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0247 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7506 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9657 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2837 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7218 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.2053 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.0729 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0256 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9875 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3955 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8134 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1019 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7779 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.8817 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.4928 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.6432 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1152 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6857 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2281 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7913 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.1834 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.8222 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0414 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5368 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.2728 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7456 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.7651 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.2534 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.4574 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.7805 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.6749 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.883 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 162.879 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 43.9846 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.592 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.7386 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5238 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9445 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.7775 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.3061 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.5197 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.3473 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.5691 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.6445 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.7481 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.8317 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 64.9547 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.1208 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.2403 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.6825 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.437 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.1694 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.7111 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.3529 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.7809 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -108.9746 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.8916 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 130.3859 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.7478 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.3262 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.2417 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0858 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.9988 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.7037 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.5044 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.4825 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.3095 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.9613 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.5681 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.8488 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.758 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.4968 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.1428 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.1474 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.2129 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.9448 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.2884 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.9775 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.7671 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.6801 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.3585 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.1877 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7737 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.213 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7178 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4326 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0723 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.087 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.9167 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.436 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5603 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8775 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3691 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1188 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6346 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8853 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0477 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.111 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9559 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0385 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9589 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7205 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1999 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.051 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9697 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8695 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1098 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0587 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9697 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9621 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0095 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0231 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9556 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9484 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175509 5.334785 7.729378 2 9 0 -0.348955 7.450399 1.363804 3 9 0 2.900852 10.173045 4.809038 4 8 0 2.668076 5.922899 5.013988 5 1 0 1.719929 5.726694 4.968412 6 7 0 5.257667 6.048865 1.670429 7 7 0 4.960446 8.129449 2.530001 8 7 0 4.756080 7.179922 3.487562 9 7 0 1.851990 7.721627 8.754062 10 7 0 -0.048326 9.149882 16.000778 11 6 0 5.257229 7.398427 1.466565 12 6 0 4.935069 5.951925 2.951560 13 6 0 4.374967 7.547536 4.837286 14 6 0 2.855606 7.325734 5.113566 15 6 0 1.976336 8.111342 4.076448 16 6 0 1.168964 7.414849 3.166846 17 6 0 0.429480 8.138149 2.238411 18 6 0 0.424227 9.536167 2.216660 19 6 0 1.249340 10.226090 3.095962 20 6 0 2.009770 9.506537 3.981993 21 6 0 2.499508 7.840911 6.461486 22 6 0 2.167799 7.118402 7.591689 23 6 0 1.760553 5.493354 9.362785 24 6 0 1.629985 6.843913 9.744472 25 6 0 1.271971 7.317829 11.095143 26 6 0 1.093130 6.424460 12.165057 27 6 0 0.753700 6.890827 13.428502 28 6 0 0.587590 8.269520 13.642111 29 6 0 0.765975 9.172177 12.579079 30 6 0 1.104915 8.695648 11.320544 31 6 0 0.236814 8.755025 14.943699 32 1 0 5.487618 7.853637 0.512949 33 1 0 4.821234 5.043587 3.524037 34 1 0 1.136070 6.333343 3.131268 35 1 0 -0.263433 10.037926 1.536385 36 1 0 2.498642 8.917891 6.585480 37 1 0 1.623048 4.614739 9.977087 38 1 0 1.220606 5.357375 12.024467 39 1 0 0.618264 6.195007 14.248503 40 1 0 0.638128 10.235915 12.744714 41 1 0 1.242917 9.386382 10.497646 42 1 0 4.626951 8.595995 4.974655 43 1 0 4.938758 6.937812 5.546491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167236 0.000000 3 F 5.697654 5.462937 0.000000 4 O 2.821674 4.975899 4.261447 0.000000 5 H 2.825611 4.499404 4.603262 0.969307 0.000000 6 N 6.835238 5.787273 5.693356 4.230985 4.847275 7 N 6.526833 5.478217 3.689475 4.036584 4.713813 8 N 5.296875 5.535782 3.761245 2.875733 3.677363 9 N 2.617567 7.715804 4.761593 4.229606 4.281161 10 N 9.376377 14.738372 11.618930 11.768679 11.685805 11 C 7.278629 5.607367 4.941978 4.633045 5.250725 12 C 5.551899 5.717281 5.040448 3.064916 3.802045 13 C 4.254184 5.864294 3.011164 2.363079 3.222093 14 C 3.356916 4.934112 2.863907 1.418813 1.966663 15 C 4.592694 3.633492 2.375297 2.479267 2.558885 16 C 5.114342 2.357181 3.647448 2.808057 2.529638 17 C 6.407666 1.357902 4.105680 4.197913 3.864360 18 C 7.149032 2.382352 3.641388 5.090737 4.874738 19 C 6.800823 3.641342 2.380113 4.920273 4.896130 20 C 5.610159 4.079976 1.386457 3.786930 3.917174 21 C 2.827223 5.852572 2.886262 2.408824 2.703132 22 C 1.788940 6.725386 4.196588 2.885143 3.003169 23 C 1.692735 8.500808 6.628454 4.463199 4.400751 24 C 2.575979 8.632475 6.087424 4.929846 4.905815 25 C 4.009640 9.866302 7.093703 6.393386 6.345802 26 C 4.694058 10.945283 8.451672 7.339605 7.257510 27 C 6.076415 12.127898 9.469867 8.683650 8.594296 28 C 6.789297 12.341186 9.327259 9.180389 9.109402 29 C 6.342867 11.401315 8.119912 8.450231 8.408546 30 C 5.033690 10.139085 6.914318 7.064294 7.038644 31 C 8.216021 13.654988 10.574461 10.608069 10.529804 32 H 8.330158 5.912033 5.525160 5.651275 6.210516 33 H 4.976903 6.098377 5.625872 2.762107 3.488689 34 H 4.818731 2.564575 4.546722 2.461735 2.020894 35 H 8.149916 2.594685 4.554252 6.133588 5.856556 36 H 3.775125 6.126029 2.211996 3.386484 3.661290 37 H 2.424020 9.280000 7.696510 5.237912 5.131535 38 H 4.400015 10.976976 8.836080 7.180655 7.083334 39 H 6.757512 12.981794 10.494688 9.463194 9.356979 40 H 7.179011 11.758339 8.252201 9.082231 9.053963 41 H 4.994845 9.471492 5.977278 6.640580 6.647804 42 H 4.922759 6.253821 2.343914 3.314239 4.084569 43 H 3.869139 6.761473 3.894050 2.543541 3.487383 6 7 8 9 10 6 N 0.000000 7 N 2.270690 0.000000 8 N 2.198374 1.363925 0.000000 9 N 8.035834 6.969057 6.038477 0.000000 10 N 15.592587 14.408016 13.547828 7.626664 0.000000 11 C 1.364873 1.324148 2.093638 8.050324 15.571122 12 C 1.324675 2.218100 1.351780 6.804869 14.329802 13 C 3.613054 2.450505 1.449877 4.662280 12.114313 14 C 4.388107 3.427990 2.505385 3.796997 11.414540 15 C 4.561784 3.361062 2.990202 4.695467 12.139500 16 C 4.563186 3.910443 3.609079 5.637164 13.007764 17 C 5.291418 4.540347 4.604133 6.682120 13.807775 18 C 5.985130 4.759655 5.092350 6.933158 13.797624 19 C 5.962217 4.299828 4.661514 6.216881 13.014470 20 C 5.277088 3.565269 3.633156 5.097395 12.198941 21 C 5.811462 4.647155 3.791207 2.385249 9.960068 22 C 6.764061 5.868712 4.852509 1.347117 8.930335 23 C 8.468220 7.992200 6.807051 2.311733 7.791353 24 C 8.887202 8.049421 7.002450 1.341858 6.875724 25 C 10.311221 9.360835 8.368592 2.445432 5.400450 26 C 11.296975 10.521284 9.449172 3.727385 4.841859 27 C 12.619307 11.747691 10.720304 4.873076 3.516131 28 C 13.040785 11.942381 11.030793 5.078574 2.596678 29 C 12.203648 10.939143 10.126486 4.232527 3.517329 30 C 10.833999 9.615579 8.774055 2.844937 4.841578 31 C 14.446867 13.296764 12.415627 6.479839 1.163887 32 H 2.156348 2.102969 3.136456 9.008393 16.498477 33 H 2.153351 3.245001 2.137639 6.583424 14.008688 34 H 4.382071 4.267713 3.734717 5.835725 13.227243 35 H 6.812717 5.649643 6.096785 7.869886 14.493224 36 H 6.324654 4.809265 4.208760 2.559679 9.756470 37 H 9.179746 8.885410 7.649182 3.346783 7.723073 38 H 11.134726 10.574294 9.418068 4.084591 5.639534 39 H 13.407213 12.645944 11.571060 5.834512 3.499442 40 H 12.708711 11.289819 10.582604 4.870361 3.500376 41 H 10.255584 8.881626 8.145678 2.486457 5.657534 42 H 4.219429 2.511020 2.057519 4.769574 11.989178 43 H 3.989460 3.243406 2.081148 4.520067 11.792216 11 12 13 14 15 11 C 0.000000 12 C 2.097943 0.000000 13 C 3.487460 2.532913 0.000000 14 C 4.367344 3.299362 1.560123 0.000000 15 C 4.252528 3.831782 2.578794 1.570321 0.000000 16 C 4.427769 4.045991 3.617517 2.577289 1.401545 17 C 4.944704 5.058506 4.761286 3.848716 2.402470 18 C 5.337648 5.808146 5.141077 4.380602 2.810335 19 C 5.168538 5.645700 4.469497 3.881092 2.441728 20 C 4.617087 4.717460 3.188004 2.598422 1.398789 21 C 5.722766 4.671167 2.498288 1.486304 2.456674 22 C 6.865867 5.527138 3.555627 2.580147 3.657801 23 C 8.843435 7.168797 5.615600 4.755273 5.903032 24 C 9.054730 7.606766 5.666612 4.814519 5.818319 25 C 10.421050 9.033378 6.988714 6.187667 7.098441 26 C 11.521547 9.993613 8.107279 7.324080 8.309706 27 C 12.791691 11.319527 9.346327 8.587510 9.510279 28 C 13.069362 11.771138 9.611993 8.875286 9.667240 29 C 12.116333 10.974539 8.694806 7.969304 8.653617 30 C 10.771508 9.604061 7.351465 6.593039 7.319680 31 C 14.445693 13.181137 10.987353 10.272899 11.024400 32 H 1.081516 3.141439 4.475665 5.326522 5.009394 33 H 3.157301 1.079707 2.862436 3.405656 4.220157 34 H 4.570514 3.822325 3.856840 2.805557 2.181902 35 H 6.119603 6.761844 6.213915 5.466315 3.896179 36 H 6.010146 5.285688 2.907688 2.197480 2.686739 37 H 9.663600 7.881344 6.526247 5.702853 6.867939 38 H 11.486057 9.821831 8.148765 7.369411 8.445499 39 H 13.650866 12.096066 10.223167 9.472661 10.439703 40 H 12.513356 11.520510 9.149796 8.462907 9.024602 41 H 10.081027 9.075842 6.725383 5.986264 6.587520 42 H 3.760069 3.343495 1.087030 2.184152 2.840321 43 H 4.118177 2.775906 1.092060 2.162737 3.509151 16 17 18 19 20 16 C 0.000000 17 C 1.389961 0.000000 18 C 2.440794 1.398198 0.000000 19 C 2.813283 2.401471 1.389236 0.000000 20 C 2.397203 2.722110 2.373020 1.371518 0.000000 21 C 3.578620 4.712507 5.019883 4.310307 3.026886 22 C 4.545854 5.720072 6.146264 5.541918 4.331059 23 C 6.513968 7.715141 8.318486 7.869765 6.717192 24 C 6.618434 7.710851 8.085174 7.469050 6.359243 25 C 7.929559 8.934451 9.190601 8.511486 7.478749 26 C 9.052868 10.095318 10.445130 9.834901 8.792153 27 C 10.283415 11.264061 11.524400 10.868810 9.882115 28 C 10.526140 11.405552 11.496608 10.746503 9.842290 29 C 9.583357 10.397686 10.374441 9.553737 8.693027 30 C 8.253929 9.124262 9.167907 8.367011 7.438457 31 C 11.889459 12.721713 12.752365 11.981574 11.129561 32 H 5.087875 5.351908 5.601023 5.501226 5.182834 33 H 4.369158 5.524188 6.420762 6.308725 5.294524 34 H 1.082591 2.133961 3.406070 3.894555 3.399448 35 H 3.404511 2.140589 1.089684 2.180864 3.380950 36 H 3.964118 4.877134 4.875658 3.930505 2.713603 37 H 7.377410 8.586392 9.267246 8.886889 7.747283 38 H 9.093586 10.204189 10.690631 10.169730 9.084036 39 H 11.162186 12.167734 12.488644 11.875481 10.876752 40 H 9.998788 10.715716 10.553451 9.668097 8.899364 41 H 7.591643 8.392540 8.322705 7.449167 6.561725 42 H 4.076880 5.031443 5.114034 4.194634 2.943484 43 H 4.483483 5.719947 6.182249 5.516309 4.198210 21 22 23 24 25 21 C 0.000000 22 C 1.381813 0.000000 23 C 3.804552 2.437912 0.000000 24 C 3.539502 2.235859 1.409519 0.000000 25 C 4.821954 3.621666 2.562905 1.475493 0.000000 26 C 6.042760 4.748911 3.027398 2.514634 1.405279 27 C 7.244986 6.009980 4.415511 3.787103 2.428066 28 C 7.443152 6.358438 5.234077 4.279080 2.803772 29 C 6.496334 5.572895 4.986729 3.768597 2.428313 30 C 5.126979 4.185903 3.810166 2.487694 1.406093 31 C 8.826286 7.775557 6.641301 5.711850 4.236563 32 H 6.656880 7.853045 9.888455 10.055938 11.403578 33 H 4.673761 5.281229 6.607651 7.219354 8.665512 34 H 3.901547 4.645012 6.318810 6.651248 8.025645 35 H 6.059483 7.148511 9.273736 9.008854 10.056154 36 H 1.084095 2.088079 4.470532 3.877523 4.939836 37 H 4.851372 3.500744 1.080851 2.241288 2.946184 38 H 6.224974 4.862912 2.719298 2.752410 2.170175 39 H 8.178368 6.896875 5.066298 4.661646 3.410534 40 H 6.977087 6.213891 5.932045 4.635829 3.411461 41 H 4.500899 3.800490 4.087973 2.679784 2.153313 42 H 2.703115 3.883243 6.090838 5.899386 7.095771 43 H 2.757307 3.448719 5.172190 5.346012 6.661627 26 27 28 29 30 26 C 0.000000 27 C 1.388886 0.000000 28 C 2.416920 1.404996 0.000000 29 C 2.797926 2.434384 1.405932 0.000000 30 C 2.423145 2.797180 2.416378 1.387758 0.000000 31 C 3.726347 2.457281 1.432792 2.458750 3.726174 32 H 12.534978 13.789434 14.019918 13.023976 11.692783 33 H 9.511719 10.865338 11.432664 10.746357 9.377319 34 H 9.034350 10.319400 10.701748 9.872036 8.523244 35 H 11.307787 12.343470 12.263771 11.124311 9.970148 36 H 6.270913 7.347161 7.339520 6.244200 4.940921 37 H 2.888445 4.224761 5.278446 5.317441 4.327488 38 H 1.083830 2.130913 3.390880 3.881623 3.413643 39 H 2.149161 1.083932 2.161540 3.416479 3.881105 40 H 3.882038 3.416217 2.162079 1.084121 2.149087 41 H 3.402304 3.880341 3.400660 2.146094 1.083199 42 H 8.300923 9.453952 9.568062 8.547888 7.258441 43 H 7.671883 8.924293 9.286827 8.477134 7.150386 31 32 33 34 35 31 C 0.000000 32 H 15.382782 0.000000 33 H 12.853030 4.172181 0.000000 34 H 12.091597 5.301213 3.924051 0.000000 35 H 13.477839 6.236435 7.399190 4.269215 0.000000 36 H 8.660382 6.851440 5.456840 4.524165 5.863181 37 H 6.612930 10.723584 7.214857 7.075025 10.208585 38 H 4.586261 12.528118 9.236899 8.946990 11.580578 39 H 2.680018 14.667211 11.576048 11.130146 13.309521 40 H 2.681346 13.371944 11.378908 10.387317 11.246273 41 H 4.601982 10.957234 8.960773 7.974710 9.110313 42 H 10.894054 4.604201 3.842089 4.550156 6.149530 43 H 10.663867 5.145534 2.773486 4.545231 7.263225 36 37 38 39 40 36 H 0.000000 37 H 5.548584 0.000000 38 H 6.625197 2.214776 0.000000 39 H 8.346966 4.663886 2.451689 0.000000 40 H 6.567714 6.342511 4.965701 4.311694 0.000000 41 H 4.135381 4.814983 4.308663 4.964271 2.477255 42 H 2.688507 7.063862 8.472998 10.384535 8.886724 43 H 3.309739 6.001731 7.634566 9.743892 9.010400 41 42 43 41 H 0.000000 42 H 6.525322 0.000000 43 H 6.645952 1.781513 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100069 0.0578078 0.0546158 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95734 -24.70475 -24.70025 -19.19118 -14.43073 Alpha occ. eigenvalues -- -14.37333 -14.36535 -14.34929 -14.33334 -10.30092 Alpha occ. eigenvalues -- -10.28932 -10.27185 -10.27087 -10.26777 -10.26330 Alpha occ. eigenvalues -- -10.25899 -10.25558 -10.25274 -10.24719 -10.24526 Alpha occ. eigenvalues -- -10.23962 -10.23424 -10.22434 -10.22341 -10.22267 Alpha occ. eigenvalues -- -10.21936 -10.21489 -10.20257 -10.19450 -10.16718 Alpha occ. eigenvalues -- -8.01724 -5.98078 -5.97713 -5.97524 -1.21408 Alpha occ. eigenvalues -- -1.20282 -1.08460 -1.06906 -1.00131 -0.92020 Alpha occ. eigenvalues -- -0.91228 -0.88767 -0.86753 -0.85117 -0.84040 Alpha occ. eigenvalues -- -0.83718 -0.80748 -0.77537 -0.77429 -0.74762 Alpha occ. eigenvalues -- -0.73733 -0.72137 -0.67308 -0.66311 -0.63593 Alpha occ. eigenvalues -- -0.63354 -0.61733 -0.60776 -0.60473 -0.59554 Alpha occ. eigenvalues -- -0.58119 -0.56931 -0.54992 -0.54723 -0.53209 Alpha occ. eigenvalues -- -0.52302 -0.51491 -0.50460 -0.49566 -0.49288 Alpha occ. eigenvalues -- -0.48014 -0.47150 -0.46264 -0.46093 -0.45503 Alpha occ. eigenvalues -- -0.45294 -0.44577 -0.44237 -0.43610 -0.43364 Alpha occ. eigenvalues -- -0.42794 -0.42408 -0.41931 -0.41502 -0.41110 Alpha occ. eigenvalues -- -0.40848 -0.39092 -0.38536 -0.37596 -0.37405 Alpha occ. eigenvalues -- -0.37358 -0.36553 -0.35914 -0.34620 -0.34333 Alpha occ. eigenvalues -- -0.33707 -0.32547 -0.32357 -0.31574 -0.31073 Alpha occ. eigenvalues -- -0.29597 -0.28709 -0.27928 -0.27291 -0.25995 Alpha occ. eigenvalues -- -0.25446 -0.23376 -0.18805 Alpha virt. eigenvalues -- -0.15719 -0.07732 -0.02849 -0.01943 -0.00382 Alpha virt. eigenvalues -- -0.00059 0.00232 0.01150 0.02338 0.02959 Alpha virt. eigenvalues -- 0.04500 0.05811 0.07857 0.09353 0.09587 Alpha virt. eigenvalues -- 0.10180 0.11286 0.12127 0.12979 0.13198 Alpha virt. eigenvalues -- 0.14158 0.14555 0.14784 0.15750 0.16126 Alpha virt. eigenvalues -- 0.16733 0.16763 0.16868 0.17796 0.18190 Alpha virt. eigenvalues -- 0.19277 0.19713 0.19940 0.20910 0.21447 Alpha virt. eigenvalues -- 0.22463 0.23168 0.24047 0.24727 0.25657 Alpha virt. eigenvalues -- 0.26530 0.28047 0.28738 0.29377 0.29844 Alpha virt. eigenvalues -- 0.31469 0.31828 0.33525 0.33801 0.34413 Alpha virt. eigenvalues -- 0.35492 0.36434 0.37712 0.38956 0.39206 Alpha virt. eigenvalues -- 0.40272 0.41749 0.43390 0.44116 0.46069 Alpha virt. eigenvalues -- 0.46663 0.47467 0.48054 0.48461 0.49033 Alpha virt. eigenvalues -- 0.49446 0.50428 0.51083 0.52334 0.52626 Alpha virt. eigenvalues -- 0.52986 0.53204 0.53620 0.53864 0.54394 Alpha virt. eigenvalues -- 0.54900 0.55133 0.55965 0.56674 0.56784 Alpha virt. eigenvalues -- 0.57335 0.57771 0.58309 0.58540 0.58991 Alpha virt. eigenvalues -- 0.59242 0.60159 0.60431 0.60976 0.61138 Alpha virt. eigenvalues -- 0.62751 0.62860 0.63645 0.64198 0.64549 Alpha virt. eigenvalues -- 0.64921 0.65112 0.65433 0.65806 0.66554 Alpha virt. eigenvalues -- 0.68590 0.69028 0.69179 0.70108 0.70867 Alpha virt. eigenvalues -- 0.71070 0.71693 0.72688 0.73665 0.74730 Alpha virt. eigenvalues -- 0.74806 0.75920 0.76211 0.76450 0.77146 Alpha virt. eigenvalues -- 0.77830 0.78057 0.78381 0.78871 0.79220 Alpha virt. eigenvalues -- 0.80631 0.81029 0.81816 0.81995 0.82243 Alpha virt. eigenvalues -- 0.82553 0.83337 0.84516 0.84733 0.85269 Alpha virt. eigenvalues -- 0.85624 0.86467 0.86571 0.87376 0.87676 Alpha virt. eigenvalues -- 0.88603 0.88923 0.89247 0.90252 0.91219 Alpha virt. eigenvalues -- 0.91545 0.92672 0.93302 0.93732 0.95078 Alpha virt. eigenvalues -- 0.96050 0.96735 0.97679 0.98242 0.99625 Alpha virt. eigenvalues -- 1.00324 1.01516 1.02880 1.04377 1.05150 Alpha virt. eigenvalues -- 1.06751 1.08319 1.10125 1.10478 1.11654 Alpha virt. eigenvalues -- 1.12186 1.13931 1.15017 1.15336 1.17347 Alpha virt. eigenvalues -- 1.18310 1.19294 1.21266 1.21476 1.21851 Alpha virt. eigenvalues -- 1.22661 1.23808 1.24467 1.24549 1.26538 Alpha virt. eigenvalues -- 1.26920 1.28734 1.29501 1.30073 1.30715 Alpha virt. eigenvalues -- 1.31065 1.31876 1.34116 1.34631 1.34904 Alpha virt. eigenvalues -- 1.35961 1.36429 1.36911 1.37244 1.37433 Alpha virt. eigenvalues -- 1.39033 1.39385 1.40165 1.41199 1.41737 Alpha virt. eigenvalues -- 1.43026 1.43396 1.44734 1.45475 1.46378 Alpha virt. eigenvalues -- 1.46577 1.47740 1.48433 1.48893 1.49983 Alpha virt. eigenvalues -- 1.50345 1.51751 1.52068 1.53673 1.53969 Alpha virt. eigenvalues -- 1.56342 1.57658 1.60745 1.62079 1.63521 Alpha virt. eigenvalues -- 1.65039 1.65760 1.67629 1.69424 1.70892 Alpha virt. eigenvalues -- 1.72025 1.73604 1.74236 1.75704 1.76038 Alpha virt. eigenvalues -- 1.76771 1.77512 1.78439 1.79075 1.79831 Alpha virt. eigenvalues -- 1.80572 1.81024 1.82115 1.82573 1.83621 Alpha virt. eigenvalues -- 1.84325 1.85615 1.86629 1.87121 1.87730 Alpha virt. eigenvalues -- 1.88250 1.90369 1.90543 1.91159 1.91404 Alpha virt. eigenvalues -- 1.91861 1.92731 1.93379 1.94129 1.94712 Alpha virt. eigenvalues -- 1.95510 1.95673 1.96112 1.96973 1.98329 Alpha virt. eigenvalues -- 1.99149 2.00376 2.01549 2.01564 2.02363 Alpha virt. eigenvalues -- 2.03714 2.04401 2.05425 2.05457 2.05894 Alpha virt. eigenvalues -- 2.07450 2.08333 2.08772 2.09665 2.10375 Alpha virt. eigenvalues -- 2.11061 2.12072 2.13303 2.14625 2.15823 Alpha virt. eigenvalues -- 2.17888 2.18963 2.20696 2.21557 2.23272 Alpha virt. eigenvalues -- 2.23538 2.24978 2.25646 2.26772 2.26926 Alpha virt. eigenvalues -- 2.27469 2.28593 2.29299 2.29875 2.30171 Alpha virt. eigenvalues -- 2.30820 2.31566 2.33330 2.34234 2.35735 Alpha virt. eigenvalues -- 2.36505 2.37611 2.38550 2.39079 2.39432 Alpha virt. eigenvalues -- 2.41043 2.42219 2.42466 2.43315 2.44084 Alpha virt. eigenvalues -- 2.46156 2.46468 2.46937 2.48105 2.48363 Alpha virt. eigenvalues -- 2.48495 2.49811 2.51000 2.51331 2.52119 Alpha virt. eigenvalues -- 2.53693 2.54698 2.56352 2.58007 2.58543 Alpha virt. eigenvalues -- 2.58633 2.59293 2.60514 2.61396 2.62077 Alpha virt. eigenvalues -- 2.62605 2.63202 2.63377 2.64832 2.65310 Alpha virt. eigenvalues -- 2.66270 2.67068 2.68662 2.68845 2.69926 Alpha virt. eigenvalues -- 2.70941 2.73337 2.74755 2.75872 2.76596 Alpha virt. eigenvalues -- 2.79200 2.80178 2.80882 2.82031 2.82275 Alpha virt. eigenvalues -- 2.83678 2.85894 2.87461 2.89335 2.92422 Alpha virt. eigenvalues -- 2.93842 2.95058 2.96391 2.97026 3.02578 Alpha virt. eigenvalues -- 3.04098 3.05049 3.05529 3.07413 3.10927 Alpha virt. eigenvalues -- 3.13084 3.15163 3.16691 3.18050 3.19851 Alpha virt. eigenvalues -- 3.24206 3.24821 3.29044 3.31407 3.34660 Alpha virt. eigenvalues -- 3.37510 3.39921 3.40549 3.42629 3.43140 Alpha virt. eigenvalues -- 3.46755 3.49508 3.50278 3.55240 3.66078 Alpha virt. eigenvalues -- 3.76867 3.81683 3.92283 4.01225 4.01977 Alpha virt. eigenvalues -- 4.03443 4.05893 4.09644 4.10548 4.12779 Alpha virt. eigenvalues -- 4.13245 4.15167 4.16509 4.19878 4.20358 Alpha virt. eigenvalues -- 4.26550 4.29552 4.31892 4.35999 4.39671 Alpha virt. eigenvalues -- 4.40649 4.41064 4.44813 4.51237 4.60427 Alpha virt. eigenvalues -- 4.62268 4.68466 4.75738 4.88298 5.14319 Alpha virt. eigenvalues -- 5.41634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.233381 -0.000000 -0.000003 0.025176 -0.000275 0.000000 2 F -0.000000 9.116204 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.158919 0.000010 0.000001 0.000000 4 O 0.025176 0.000000 0.000010 8.202427 0.284662 -0.000044 5 H -0.000275 0.000000 0.000001 0.284662 0.389695 0.000003 6 N 0.000000 0.000000 0.000000 -0.000044 0.000003 6.761775 7 N 0.000000 0.000000 -0.000081 0.000077 0.000002 -0.066486 8 N -0.000027 -0.000000 -0.000295 -0.002604 -0.000136 -0.074058 9 N -0.076462 -0.000000 -0.000007 0.000194 0.000002 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000004 0.000008 0.000000 0.448506 12 C -0.000002 -0.000000 -0.000008 0.004315 -0.000314 0.502420 13 C -0.000130 0.000000 -0.004081 -0.062064 0.007964 0.005690 14 C -0.002749 -0.000018 -0.002190 0.192808 -0.024595 -0.000029 15 C 0.000818 0.004286 -0.059865 -0.034298 -0.005241 -0.000078 16 C -0.000062 -0.042334 0.001913 -0.003030 0.004123 -0.000168 17 C -0.000009 0.273976 0.000188 0.000833 -0.000055 -0.000007 18 C 0.000001 -0.043615 0.001648 -0.000003 -0.000027 0.000000 19 C -0.000001 0.004030 -0.037870 -0.000079 0.000008 0.000000 20 C -0.000055 -0.000004 0.234364 0.002377 0.000356 0.000008 21 C -0.068377 0.000000 -0.003468 -0.051307 -0.003193 -0.000000 22 C 0.259364 0.000000 0.000841 -0.008917 0.001086 0.000000 23 C 0.309015 0.000000 0.000000 0.000561 -0.000140 0.000000 24 C -0.060860 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002913 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000145 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000126 -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 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.042171 33 H 0.000042 -0.000000 0.000000 0.004676 -0.000169 -0.031629 34 H -0.000073 -0.001123 -0.000017 0.007934 0.001307 -0.000001 35 H -0.000000 0.000060 -0.000013 -0.000000 -0.000000 0.000000 36 H 0.004740 -0.000000 0.020591 0.002854 -0.000028 -0.000000 37 H -0.028043 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000024 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 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-0.005994 -0.012022 -0.000182 -0.000175 -0.012762 -0.000000 25 C -0.005850 -0.035481 0.002957 0.003150 -0.040643 -0.000000 26 C 0.002531 0.367905 -0.029368 0.000539 0.004892 0.000000 27 C 0.000100 -0.032281 0.374803 0.004322 0.000485 -0.000000 28 C 0.000000 0.003608 -0.040736 -0.041583 0.003815 0.000000 29 C 0.000002 0.000551 0.004225 0.375439 -0.035992 0.000000 30 C -0.000207 0.004831 0.000615 -0.029780 0.372620 0.000000 31 C 0.000000 -0.000219 -0.006353 -0.006490 -0.000199 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000094 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000082 0.000587 37 H 0.470146 0.002276 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002276 0.571121 -0.004958 0.000015 -0.000137 0.000000 39 H -0.000002 -0.004958 0.558210 -0.000139 0.000015 0.000000 40 H 0.000000 0.000015 -0.000139 0.560092 -0.004932 0.000000 41 H -0.000009 -0.000137 0.000015 -0.004932 0.560331 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.527621 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020303 43 1 S 0.001154 2 F -0.000000 3 F 0.000152 4 O -0.001437 5 H -0.000270 6 N 0.000114 7 N 0.002605 8 N -0.035434 9 N -0.000031 10 N 0.000000 11 C -0.000221 12 C -0.001116 13 C 0.378539 14 C -0.037217 15 C 0.005460 16 C -0.000004 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000033 21 C -0.002675 22 C 0.001290 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001300 34 H -0.000008 35 H -0.000000 36 H 0.000073 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020303 43 H 0.540375 Mulliken charges: 1 1 S 0.400144 2 F -0.311463 3 F -0.325351 4 O -0.568128 5 H 0.345445 6 N -0.503659 7 N -0.296479 8 N -0.268737 9 N -0.488296 10 N -0.527290 11 C 0.211594 12 C 0.291860 13 C -0.026130 14 C 0.183719 15 C 0.030020 16 C -0.207494 17 C 0.342907 18 C -0.194497 19 C -0.215453 20 C 0.274025 21 C -0.054373 22 C 0.088118 23 C -0.291321 24 C 0.291191 25 C 0.097613 26 C -0.128105 27 C -0.089261 28 C 0.098893 29 C -0.083473 30 C -0.111162 31 C 0.262162 32 H 0.132844 33 H 0.159560 34 H 0.118517 35 H 0.102889 36 H 0.179985 37 H 0.202343 38 H 0.129935 39 H 0.140351 40 H 0.138997 41 H 0.135650 42 H 0.164288 43 H 0.167622 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.400144 2 F -0.311463 3 F -0.325351 4 O -0.222683 6 N -0.503659 7 N -0.296479 8 N -0.268737 9 N -0.488296 10 N -0.527290 11 C 0.344438 12 C 0.451420 13 C 0.305780 14 C 0.183719 15 C 0.030020 16 C -0.088977 17 C 0.342907 18 C -0.091608 19 C -0.215453 20 C 0.274025 21 C 0.125612 22 C 0.088118 23 C -0.088978 24 C 0.291191 25 C 0.097613 26 C 0.001831 27 C 0.051090 28 C 0.098893 29 C 0.055524 30 C 0.024488 31 C 0.262162 Electronic spatial extent (au): = 102073.7710 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4305 Y= -10.8797 Z= 8.7364 Tot= 13.9598 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.6155 YY= -341.7431 ZZ= -154.7319 XY= -9.9898 XZ= 42.4684 YZ= -26.0791 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.0814 YY= -115.0463 ZZ= 71.9649 XY= -9.9898 XZ= 42.4684 YZ= -26.0791 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1161.0498 YYY= -5994.7077 ZZZ= -4918.4612 XYY= -564.5848 XXY= -1405.1620 XXZ= -1141.6103 XZZ= 113.2219 YZZ= -2157.4054 YYZ= -2020.9364 XYZ= 214.2409 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7914.5779 YYYY= -85115.3727 ZZZZ= -108902.2898 XXXY= -8384.5771 XXXZ= -5439.7335 YYYX= -10718.6361 YYYZ= -38321.9104 ZZZX= -533.1517 ZZZY= -50369.3104 XXYY= -12495.0033 XXZZ= -12308.1745 YYZZ= -34914.2212 XXYZ= -8957.4310 YYXZ= -919.6212 ZZXY= 275.6654 N-N= 2.787749305563D+03 E-N=-9.681080189561D+03 KE= 1.741312201792D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-31G(d,p)\C21H13F2N5O1 S1\JACOL\28-Mar-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int= ultrafine scrf(cpcm, solvent=water)\\gaussian input\\0,1\S,2.175508756 5,5.3347852739,7.7293783062\F,-0.3489550292,7.4503994229,1.3638043192\ F,2.9008517782,10.1730449669,4.8090384055\O,2.6680762242,5.9228993769, 5.0139878883\H,1.7199291397,5.7266937546,4.9684119702\N,5.257667259,6. 0488654567,1.6704289673\N,4.960445953,8.1294491662,2.5300006231\N,4.75 60800544,7.1799216171,3.4875615921\N,1.8519899222,7.7216274151,8.75406 1531\N,-0.048325678,9.1498817606,16.0007778706\C,5.2572293041,7.398427 0375,1.4665652275\C,4.9350689808,5.9519254058,2.9515598604\C,4.3749668 266,7.5475358973,4.8372859655\C,2.8556058023,7.3257344717,5.1135656751 \C,1.9763364385,8.1113419972,4.076448166\C,1.1689639812,7.4148489397,3 .1668462204\C,0.42947998,8.1381488116,2.2384109618\C,0.4242274878,9.53 61672843,2.2166600368\C,1.2493401362,10.2260899271,3.0959617991\C,2.00 97702501,9.506537425,3.981992952\C,2.499507591,7.840910625,6.461485685 3\C,2.1677990587,7.1184023888,7.5916891116\C,1.7605526668,5.4933540686 ,9.362785171\C,1.6299849186,6.8439130162,9.744472347\C,1.2719708889,7. 3178288419,11.0951426343\C,1.0931299408,6.4244599993,12.165056629\C,0. 753700168,6.8908267751,13.4285022237\C,0.5875902748,8.2695195642,13.64 21106026\C,0.7659747359,9.1721766644,12.579079449\C,1.104915199,8.6956 477042,11.3205440758\C,0.236813933,8.7550252721,14.9436987298\H,5.4876 179185,7.8536366155,0.512949421\H,4.8212340725,5.0435868836,3.52403650 23\H,1.1360698368,6.333342765,3.1312681908\H,-0.2634325077,10.03792570 97,1.5363851188\H,2.4986421946,8.9178914846,6.5854795753\H,1.623048274 ,4.6147392219,9.9770869363\H,1.2206057298,5.3573747801,12.0244666109\H ,0.6182644142,6.1950069252,14.2485025987\H,0.6381275293,10.2359146057, 12.7447143352\H,1.2429169072,9.3863821082,10.4976463816\H,4.6269508537 ,8.5959951978,4.9746551784\H,4.9387578342,6.9378123749,5.5464911535\\V ersion=ES64L-G16RevA.03\HF=-1754.7527158\RMSD=2.929e-09\RMSF=8.285e-07 \Dipole=0.1693828,-4.2803995,3.4371479\Quadrupole=32.0299298,-85.53407 33,53.5041435,-7.4271413,31.574243,-19.389181\PG=C01 [X(C21H13F2N5O1S1 )]\\@ Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 6 hours 2 minutes 23.6 seconds. Elapsed time: 0 days 1 hours 30 minutes 42.3 seconds. File lengths (MBytes): RWF= 272 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 28 19:40:08 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-96886.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1755087565,5.3347852739,7.7293783062 F,0,-0.3489550292,7.4503994229,1.3638043192 F,0,2.9008517782,10.1730449669,4.8090384055 O,0,2.6680762242,5.9228993769,5.0139878883 H,0,1.7199291397,5.7266937546,4.9684119702 N,0,5.257667259,6.0488654567,1.6704289673 N,0,4.960445953,8.1294491662,2.5300006231 N,0,4.7560800544,7.1799216171,3.4875615921 N,0,1.8519899222,7.7216274151,8.754061531 N,0,-0.048325678,9.1498817606,16.0007778706 C,0,5.2572293041,7.3984270375,1.4665652275 C,0,4.9350689808,5.9519254058,2.9515598604 C,0,4.3749668266,7.5475358973,4.8372859655 C,0,2.8556058023,7.3257344717,5.1135656751 C,0,1.9763364385,8.1113419972,4.076448166 C,0,1.1689639812,7.4148489397,3.1668462204 C,0,0.42947998,8.1381488116,2.2384109618 C,0,0.4242274878,9.5361672843,2.2166600368 C,0,1.2493401362,10.2260899271,3.0959617991 C,0,2.0097702501,9.506537425,3.981992952 C,0,2.499507591,7.840910625,6.4614856853 C,0,2.1677990587,7.1184023888,7.5916891116 C,0,1.7605526668,5.4933540686,9.362785171 C,0,1.6299849186,6.8439130162,9.744472347 C,0,1.2719708889,7.3178288419,11.0951426343 C,0,1.0931299408,6.4244599993,12.165056629 C,0,0.753700168,6.8908267751,13.4285022237 C,0,0.5875902748,8.2695195642,13.6421106026 C,0,0.7659747359,9.1721766644,12.579079449 C,0,1.104915199,8.6956477042,11.3205440758 C,0,0.236813933,8.7550252721,14.9436987298 H,0,5.4876179185,7.8536366155,0.512949421 H,0,4.8212340725,5.0435868836,3.5240365023 H,0,1.1360698368,6.333342765,3.1312681908 H,0,-0.2634325077,10.0379257097,1.5363851188 H,0,2.4986421946,8.9178914846,6.5854795753 H,0,1.623048274,4.6147392219,9.9770869363 H,0,1.2206057298,5.3573747801,12.0244666109 H,0,0.6182644142,6.1950069252,14.2485025987 H,0,0.6381275293,10.2359146057,12.7447143352 H,0,1.2429169072,9.3863821082,10.4976463816 H,0,4.6269508537,8.5959951978,4.9746551784 H,0,4.9387578342,6.9378123749,5.5464911535 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7889 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6927 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3579 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3865 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9693 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4188 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3649 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3247 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3639 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3241 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3518 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4499 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3471 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3419 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1639 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0797 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5601 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.087 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0921 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5703 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4863 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4015 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3988 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.39 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0826 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3982 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3892 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0897 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3715 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3818 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0841 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4095 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0809 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4755 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4053 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4061 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3889 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0838 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.405 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0839 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4059 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4328 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3878 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0841 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0832 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8434 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.4344 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.5174 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.3029 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.5242 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.0937 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.3652 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.5043 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2135 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2169 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5682 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.4413 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.8718 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.6868 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.6313 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.5333 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.1046 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 109.9073 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.9625 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6803 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.8838 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.9804 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.0054 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.9294 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.1604 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.9418 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.1701 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 122.0199 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 117.75 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.7755 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.3629 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.7988 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.1415 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.6197 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.1879 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.9784 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.1958 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.7701 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.532 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.0375 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.3076 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 123.6187 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.1731 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.632 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.1948 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.3991 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.6781 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.8626 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.9481 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2297 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.8212 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.3021 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.3778 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.3182 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5764 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.3605 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.0631 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6789 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.8088 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.5119 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7816 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.2094 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.0089 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.004 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9713 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.0247 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7506 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9657 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.2837 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7218 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.2053 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.0729 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0256 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9875 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3955 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.8134 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.1019 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7779 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -166.8817 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -46.4928 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 73.6432 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1152 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6857 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2281 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.7913 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.1834 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.8222 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0414 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.5368 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.2728 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.7456 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 178.7651 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -1.2534 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.4574 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -18.7805 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -137.6749 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.883 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 162.879 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 43.9846 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.592 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.7386 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5238 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9445 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 64.7775 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -56.3061 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -174.5197 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -175.3473 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 63.5691 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -54.6445 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.7481 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.8317 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 64.9547 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.1208 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.2403 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.6825 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.437 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.1694 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.7111 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 7.3529 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.7809 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -108.9746 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.8916 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 130.3859 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -49.7478 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.3262 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.2417 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.0858 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.9988 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 2.7037 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.5044 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -174.4825 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 3.3095 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.9613 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.5681 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 2.8488 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.758 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.4968 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.1428 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.1474 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -173.2129 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.9448 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.2884 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.9775 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.7671 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.6801 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.3585 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.1877 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.7737 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.213 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.7178 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.4326 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.0723 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -177.087 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 2.9167 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.436 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.5603 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8775 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.3691 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1188 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.6346 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8853 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0477 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.111 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9559 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0385 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9589 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.7205 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.1999 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.051 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9697 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8695 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1098 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0587 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9697 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9621 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) 0.0095 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0231 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9556 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9484 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0159 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 2.175509 5.334785 7.729378 2 9 0 -0.348955 7.450399 1.363804 3 9 0 2.900852 10.173045 4.809038 4 8 0 2.668076 5.922899 5.013988 5 1 0 1.719929 5.726694 4.968412 6 7 0 5.257667 6.048865 1.670429 7 7 0 4.960446 8.129449 2.530001 8 7 0 4.756080 7.179922 3.487562 9 7 0 1.851990 7.721627 8.754062 10 7 0 -0.048326 9.149882 16.000778 11 6 0 5.257229 7.398427 1.466565 12 6 0 4.935069 5.951925 2.951560 13 6 0 4.374967 7.547536 4.837286 14 6 0 2.855606 7.325734 5.113566 15 6 0 1.976336 8.111342 4.076448 16 6 0 1.168964 7.414849 3.166846 17 6 0 0.429480 8.138149 2.238411 18 6 0 0.424227 9.536167 2.216660 19 6 0 1.249340 10.226090 3.095962 20 6 0 2.009770 9.506537 3.981993 21 6 0 2.499508 7.840911 6.461486 22 6 0 2.167799 7.118402 7.591689 23 6 0 1.760553 5.493354 9.362785 24 6 0 1.629985 6.843913 9.744472 25 6 0 1.271971 7.317829 11.095143 26 6 0 1.093130 6.424460 12.165057 27 6 0 0.753700 6.890827 13.428502 28 6 0 0.587590 8.269520 13.642111 29 6 0 0.765975 9.172177 12.579079 30 6 0 1.104915 8.695648 11.320544 31 6 0 0.236814 8.755025 14.943699 32 1 0 5.487618 7.853637 0.512949 33 1 0 4.821234 5.043587 3.524037 34 1 0 1.136070 6.333343 3.131268 35 1 0 -0.263433 10.037926 1.536385 36 1 0 2.498642 8.917891 6.585480 37 1 0 1.623048 4.614739 9.977087 38 1 0 1.220606 5.357375 12.024467 39 1 0 0.618264 6.195007 14.248503 40 1 0 0.638128 10.235915 12.744714 41 1 0 1.242917 9.386382 10.497646 42 1 0 4.626951 8.595995 4.974655 43 1 0 4.938758 6.937812 5.546491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167236 0.000000 3 F 5.697654 5.462937 0.000000 4 O 2.821674 4.975899 4.261447 0.000000 5 H 2.825611 4.499404 4.603262 0.969307 0.000000 6 N 6.835238 5.787273 5.693356 4.230985 4.847275 7 N 6.526833 5.478217 3.689475 4.036584 4.713813 8 N 5.296875 5.535782 3.761245 2.875733 3.677363 9 N 2.617567 7.715804 4.761593 4.229606 4.281161 10 N 9.376377 14.738372 11.618930 11.768679 11.685805 11 C 7.278629 5.607367 4.941978 4.633045 5.250725 12 C 5.551899 5.717281 5.040448 3.064916 3.802045 13 C 4.254184 5.864294 3.011164 2.363079 3.222093 14 C 3.356916 4.934112 2.863907 1.418813 1.966663 15 C 4.592694 3.633492 2.375297 2.479267 2.558885 16 C 5.114342 2.357181 3.647448 2.808057 2.529638 17 C 6.407666 1.357902 4.105680 4.197913 3.864360 18 C 7.149032 2.382352 3.641388 5.090737 4.874738 19 C 6.800823 3.641342 2.380113 4.920273 4.896130 20 C 5.610159 4.079976 1.386457 3.786930 3.917174 21 C 2.827223 5.852572 2.886262 2.408824 2.703132 22 C 1.788940 6.725386 4.196588 2.885143 3.003169 23 C 1.692735 8.500808 6.628454 4.463199 4.400751 24 C 2.575979 8.632475 6.087424 4.929846 4.905815 25 C 4.009640 9.866302 7.093703 6.393386 6.345802 26 C 4.694058 10.945283 8.451672 7.339605 7.257510 27 C 6.076415 12.127898 9.469867 8.683650 8.594296 28 C 6.789297 12.341186 9.327259 9.180389 9.109402 29 C 6.342867 11.401315 8.119912 8.450231 8.408546 30 C 5.033690 10.139085 6.914318 7.064294 7.038644 31 C 8.216021 13.654988 10.574461 10.608069 10.529804 32 H 8.330158 5.912033 5.525160 5.651275 6.210516 33 H 4.976903 6.098377 5.625872 2.762107 3.488689 34 H 4.818731 2.564575 4.546722 2.461735 2.020894 35 H 8.149916 2.594685 4.554252 6.133588 5.856556 36 H 3.775125 6.126029 2.211996 3.386484 3.661290 37 H 2.424020 9.280000 7.696510 5.237912 5.131535 38 H 4.400015 10.976976 8.836080 7.180655 7.083334 39 H 6.757512 12.981794 10.494688 9.463194 9.356979 40 H 7.179011 11.758339 8.252201 9.082231 9.053963 41 H 4.994845 9.471492 5.977278 6.640580 6.647804 42 H 4.922759 6.253821 2.343914 3.314239 4.084569 43 H 3.869139 6.761473 3.894050 2.543541 3.487383 6 7 8 9 10 6 N 0.000000 7 N 2.270690 0.000000 8 N 2.198374 1.363925 0.000000 9 N 8.035834 6.969057 6.038477 0.000000 10 N 15.592587 14.408016 13.547828 7.626664 0.000000 11 C 1.364873 1.324148 2.093638 8.050324 15.571122 12 C 1.324675 2.218100 1.351780 6.804869 14.329802 13 C 3.613054 2.450505 1.449877 4.662280 12.114313 14 C 4.388107 3.427990 2.505385 3.796997 11.414540 15 C 4.561784 3.361062 2.990202 4.695467 12.139500 16 C 4.563186 3.910443 3.609079 5.637164 13.007764 17 C 5.291418 4.540347 4.604133 6.682120 13.807775 18 C 5.985130 4.759655 5.092350 6.933158 13.797624 19 C 5.962217 4.299828 4.661514 6.216881 13.014470 20 C 5.277088 3.565269 3.633156 5.097395 12.198941 21 C 5.811462 4.647155 3.791207 2.385249 9.960068 22 C 6.764061 5.868712 4.852509 1.347117 8.930335 23 C 8.468220 7.992200 6.807051 2.311733 7.791353 24 C 8.887202 8.049421 7.002450 1.341858 6.875724 25 C 10.311221 9.360835 8.368592 2.445432 5.400450 26 C 11.296975 10.521284 9.449172 3.727385 4.841859 27 C 12.619307 11.747691 10.720304 4.873076 3.516131 28 C 13.040785 11.942381 11.030793 5.078574 2.596678 29 C 12.203648 10.939143 10.126486 4.232527 3.517329 30 C 10.833999 9.615579 8.774055 2.844937 4.841578 31 C 14.446867 13.296764 12.415627 6.479839 1.163887 32 H 2.156348 2.102969 3.136456 9.008393 16.498477 33 H 2.153351 3.245001 2.137639 6.583424 14.008688 34 H 4.382071 4.267713 3.734717 5.835725 13.227243 35 H 6.812717 5.649643 6.096785 7.869886 14.493224 36 H 6.324654 4.809265 4.208760 2.559679 9.756470 37 H 9.179746 8.885410 7.649182 3.346783 7.723073 38 H 11.134726 10.574294 9.418068 4.084591 5.639534 39 H 13.407213 12.645944 11.571060 5.834512 3.499442 40 H 12.708711 11.289819 10.582604 4.870361 3.500376 41 H 10.255584 8.881626 8.145678 2.486457 5.657534 42 H 4.219429 2.511020 2.057519 4.769574 11.989178 43 H 3.989460 3.243406 2.081148 4.520067 11.792216 11 12 13 14 15 11 C 0.000000 12 C 2.097943 0.000000 13 C 3.487460 2.532913 0.000000 14 C 4.367344 3.299362 1.560123 0.000000 15 C 4.252528 3.831782 2.578794 1.570321 0.000000 16 C 4.427769 4.045991 3.617517 2.577289 1.401545 17 C 4.944704 5.058506 4.761286 3.848716 2.402470 18 C 5.337648 5.808146 5.141077 4.380602 2.810335 19 C 5.168538 5.645700 4.469497 3.881092 2.441728 20 C 4.617087 4.717460 3.188004 2.598422 1.398789 21 C 5.722766 4.671167 2.498288 1.486304 2.456674 22 C 6.865867 5.527138 3.555627 2.580147 3.657801 23 C 8.843435 7.168797 5.615600 4.755273 5.903032 24 C 9.054730 7.606766 5.666612 4.814519 5.818319 25 C 10.421050 9.033378 6.988714 6.187667 7.098441 26 C 11.521547 9.993613 8.107279 7.324080 8.309706 27 C 12.791691 11.319527 9.346327 8.587510 9.510279 28 C 13.069362 11.771138 9.611993 8.875286 9.667240 29 C 12.116333 10.974539 8.694806 7.969304 8.653617 30 C 10.771508 9.604061 7.351465 6.593039 7.319680 31 C 14.445693 13.181137 10.987353 10.272899 11.024400 32 H 1.081516 3.141439 4.475665 5.326522 5.009394 33 H 3.157301 1.079707 2.862436 3.405656 4.220157 34 H 4.570514 3.822325 3.856840 2.805557 2.181902 35 H 6.119603 6.761844 6.213915 5.466315 3.896179 36 H 6.010146 5.285688 2.907688 2.197480 2.686739 37 H 9.663600 7.881344 6.526247 5.702853 6.867939 38 H 11.486057 9.821831 8.148765 7.369411 8.445499 39 H 13.650866 12.096066 10.223167 9.472661 10.439703 40 H 12.513356 11.520510 9.149796 8.462907 9.024602 41 H 10.081027 9.075842 6.725383 5.986264 6.587520 42 H 3.760069 3.343495 1.087030 2.184152 2.840321 43 H 4.118177 2.775906 1.092060 2.162737 3.509151 16 17 18 19 20 16 C 0.000000 17 C 1.389961 0.000000 18 C 2.440794 1.398198 0.000000 19 C 2.813283 2.401471 1.389236 0.000000 20 C 2.397203 2.722110 2.373020 1.371518 0.000000 21 C 3.578620 4.712507 5.019883 4.310307 3.026886 22 C 4.545854 5.720072 6.146264 5.541918 4.331059 23 C 6.513968 7.715141 8.318486 7.869765 6.717192 24 C 6.618434 7.710851 8.085174 7.469050 6.359243 25 C 7.929559 8.934451 9.190601 8.511486 7.478749 26 C 9.052868 10.095318 10.445130 9.834901 8.792153 27 C 10.283415 11.264061 11.524400 10.868810 9.882115 28 C 10.526140 11.405552 11.496608 10.746503 9.842290 29 C 9.583357 10.397686 10.374441 9.553737 8.693027 30 C 8.253929 9.124262 9.167907 8.367011 7.438457 31 C 11.889459 12.721713 12.752365 11.981574 11.129561 32 H 5.087875 5.351908 5.601023 5.501226 5.182834 33 H 4.369158 5.524188 6.420762 6.308725 5.294524 34 H 1.082591 2.133961 3.406070 3.894555 3.399448 35 H 3.404511 2.140589 1.089684 2.180864 3.380950 36 H 3.964118 4.877134 4.875658 3.930505 2.713603 37 H 7.377410 8.586392 9.267246 8.886889 7.747283 38 H 9.093586 10.204189 10.690631 10.169730 9.084036 39 H 11.162186 12.167734 12.488644 11.875481 10.876752 40 H 9.998788 10.715716 10.553451 9.668097 8.899364 41 H 7.591643 8.392540 8.322705 7.449167 6.561725 42 H 4.076880 5.031443 5.114034 4.194634 2.943484 43 H 4.483483 5.719947 6.182249 5.516309 4.198210 21 22 23 24 25 21 C 0.000000 22 C 1.381813 0.000000 23 C 3.804552 2.437912 0.000000 24 C 3.539502 2.235859 1.409519 0.000000 25 C 4.821954 3.621666 2.562905 1.475493 0.000000 26 C 6.042760 4.748911 3.027398 2.514634 1.405279 27 C 7.244986 6.009980 4.415511 3.787103 2.428066 28 C 7.443152 6.358438 5.234077 4.279080 2.803772 29 C 6.496334 5.572895 4.986729 3.768597 2.428313 30 C 5.126979 4.185903 3.810166 2.487694 1.406093 31 C 8.826286 7.775557 6.641301 5.711850 4.236563 32 H 6.656880 7.853045 9.888455 10.055938 11.403578 33 H 4.673761 5.281229 6.607651 7.219354 8.665512 34 H 3.901547 4.645012 6.318810 6.651248 8.025645 35 H 6.059483 7.148511 9.273736 9.008854 10.056154 36 H 1.084095 2.088079 4.470532 3.877523 4.939836 37 H 4.851372 3.500744 1.080851 2.241288 2.946184 38 H 6.224974 4.862912 2.719298 2.752410 2.170175 39 H 8.178368 6.896875 5.066298 4.661646 3.410534 40 H 6.977087 6.213891 5.932045 4.635829 3.411461 41 H 4.500899 3.800490 4.087973 2.679784 2.153313 42 H 2.703115 3.883243 6.090838 5.899386 7.095771 43 H 2.757307 3.448719 5.172190 5.346012 6.661627 26 27 28 29 30 26 C 0.000000 27 C 1.388886 0.000000 28 C 2.416920 1.404996 0.000000 29 C 2.797926 2.434384 1.405932 0.000000 30 C 2.423145 2.797180 2.416378 1.387758 0.000000 31 C 3.726347 2.457281 1.432792 2.458750 3.726174 32 H 12.534978 13.789434 14.019918 13.023976 11.692783 33 H 9.511719 10.865338 11.432664 10.746357 9.377319 34 H 9.034350 10.319400 10.701748 9.872036 8.523244 35 H 11.307787 12.343470 12.263771 11.124311 9.970148 36 H 6.270913 7.347161 7.339520 6.244200 4.940921 37 H 2.888445 4.224761 5.278446 5.317441 4.327488 38 H 1.083830 2.130913 3.390880 3.881623 3.413643 39 H 2.149161 1.083932 2.161540 3.416479 3.881105 40 H 3.882038 3.416217 2.162079 1.084121 2.149087 41 H 3.402304 3.880341 3.400660 2.146094 1.083199 42 H 8.300923 9.453952 9.568062 8.547888 7.258441 43 H 7.671883 8.924293 9.286827 8.477134 7.150386 31 32 33 34 35 31 C 0.000000 32 H 15.382782 0.000000 33 H 12.853030 4.172181 0.000000 34 H 12.091597 5.301213 3.924051 0.000000 35 H 13.477839 6.236435 7.399190 4.269215 0.000000 36 H 8.660382 6.851440 5.456840 4.524165 5.863181 37 H 6.612930 10.723584 7.214857 7.075025 10.208585 38 H 4.586261 12.528118 9.236899 8.946990 11.580578 39 H 2.680018 14.667211 11.576048 11.130146 13.309521 40 H 2.681346 13.371944 11.378908 10.387317 11.246273 41 H 4.601982 10.957234 8.960773 7.974710 9.110313 42 H 10.894054 4.604201 3.842089 4.550156 6.149530 43 H 10.663867 5.145534 2.773486 4.545231 7.263225 36 37 38 39 40 36 H 0.000000 37 H 5.548584 0.000000 38 H 6.625197 2.214776 0.000000 39 H 8.346966 4.663886 2.451689 0.000000 40 H 6.567714 6.342511 4.965701 4.311694 0.000000 41 H 4.135381 4.814983 4.308663 4.964271 2.477255 42 H 2.688507 7.063862 8.472998 10.384535 8.886724 43 H 3.309739 6.001731 7.634566 9.743892 9.010400 41 42 43 41 H 0.000000 42 H 6.525322 0.000000 43 H 6.645952 1.781513 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100069 0.0578078 0.0546158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7493055630 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2309 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3230 1144. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -1754.75271581 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0077 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.30865774D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 2.23D+03 2.23D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 4.30D+02 4.92D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 4.58D+00 2.24D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.38D-02 1.62D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 6.02D-05 9.59D-04. 124 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 8.59D-08 2.45D-05. 45 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 9.14D-11 6.42D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 9.06D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.28D-13 Solved reduced A of dimension 817 with 132 vectors. Isotropic polarizability for W= 0.000000 654.05 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 -- -88.95734 -24.70475 -24.70025 -19.19118 -14.43073 Alpha occ. eigenvalues -- -14.37333 -14.36535 -14.34929 -14.33334 -10.30092 Alpha occ. eigenvalues -- -10.28932 -10.27185 -10.27087 -10.26777 -10.26330 Alpha occ. eigenvalues -- -10.25899 -10.25558 -10.25274 -10.24719 -10.24526 Alpha occ. eigenvalues -- -10.23962 -10.23424 -10.22434 -10.22341 -10.22267 Alpha occ. eigenvalues -- -10.21936 -10.21489 -10.20257 -10.19450 -10.16718 Alpha occ. eigenvalues -- -8.01724 -5.98078 -5.97713 -5.97524 -1.21408 Alpha occ. eigenvalues -- -1.20282 -1.08460 -1.06906 -1.00131 -0.92020 Alpha occ. eigenvalues -- -0.91228 -0.88767 -0.86753 -0.85117 -0.84040 Alpha occ. eigenvalues -- -0.83718 -0.80748 -0.77537 -0.77429 -0.74762 Alpha occ. eigenvalues -- -0.73733 -0.72137 -0.67308 -0.66311 -0.63593 Alpha occ. eigenvalues -- -0.63354 -0.61733 -0.60776 -0.60473 -0.59554 Alpha occ. eigenvalues -- -0.58119 -0.56931 -0.54992 -0.54723 -0.53209 Alpha occ. eigenvalues -- -0.52302 -0.51491 -0.50460 -0.49566 -0.49288 Alpha occ. eigenvalues -- -0.48014 -0.47150 -0.46264 -0.46093 -0.45503 Alpha occ. eigenvalues -- -0.45294 -0.44577 -0.44237 -0.43610 -0.43364 Alpha occ. eigenvalues -- -0.42794 -0.42408 -0.41931 -0.41502 -0.41110 Alpha occ. eigenvalues -- -0.40848 -0.39092 -0.38536 -0.37596 -0.37405 Alpha occ. eigenvalues -- -0.37358 -0.36553 -0.35914 -0.34620 -0.34333 Alpha occ. eigenvalues -- -0.33707 -0.32547 -0.32357 -0.31574 -0.31073 Alpha occ. eigenvalues -- -0.29597 -0.28709 -0.27928 -0.27291 -0.25995 Alpha occ. eigenvalues -- -0.25446 -0.23376 -0.18805 Alpha virt. eigenvalues -- -0.15719 -0.07732 -0.02849 -0.01943 -0.00382 Alpha virt. eigenvalues -- -0.00059 0.00232 0.01150 0.02338 0.02959 Alpha virt. eigenvalues -- 0.04500 0.05811 0.07857 0.09353 0.09587 Alpha virt. eigenvalues -- 0.10180 0.11286 0.12127 0.12979 0.13198 Alpha virt. eigenvalues -- 0.14158 0.14555 0.14784 0.15750 0.16126 Alpha virt. eigenvalues -- 0.16733 0.16763 0.16868 0.17796 0.18190 Alpha virt. eigenvalues -- 0.19277 0.19713 0.19940 0.20910 0.21447 Alpha virt. eigenvalues -- 0.22463 0.23168 0.24047 0.24727 0.25657 Alpha virt. eigenvalues -- 0.26530 0.28047 0.28738 0.29377 0.29844 Alpha virt. eigenvalues -- 0.31469 0.31828 0.33525 0.33801 0.34413 Alpha virt. eigenvalues -- 0.35492 0.36434 0.37712 0.38956 0.39206 Alpha virt. eigenvalues -- 0.40272 0.41749 0.43390 0.44116 0.46069 Alpha virt. eigenvalues -- 0.46663 0.47467 0.48054 0.48461 0.49033 Alpha virt. eigenvalues -- 0.49446 0.50428 0.51083 0.52334 0.52626 Alpha virt. eigenvalues -- 0.52986 0.53204 0.53620 0.53864 0.54394 Alpha virt. eigenvalues -- 0.54900 0.55133 0.55965 0.56674 0.56784 Alpha virt. eigenvalues -- 0.57335 0.57771 0.58309 0.58540 0.58991 Alpha virt. eigenvalues -- 0.59242 0.60159 0.60431 0.60976 0.61138 Alpha virt. eigenvalues -- 0.62751 0.62860 0.63645 0.64198 0.64549 Alpha virt. eigenvalues -- 0.64921 0.65112 0.65433 0.65806 0.66554 Alpha virt. eigenvalues -- 0.68590 0.69028 0.69179 0.70108 0.70867 Alpha virt. eigenvalues -- 0.71070 0.71693 0.72688 0.73665 0.74730 Alpha virt. eigenvalues -- 0.74806 0.75920 0.76211 0.76450 0.77146 Alpha virt. eigenvalues -- 0.77830 0.78057 0.78381 0.78871 0.79220 Alpha virt. eigenvalues -- 0.80631 0.81029 0.81816 0.81995 0.82243 Alpha virt. eigenvalues -- 0.82553 0.83337 0.84516 0.84733 0.85269 Alpha virt. eigenvalues -- 0.85624 0.86467 0.86571 0.87376 0.87676 Alpha virt. eigenvalues -- 0.88603 0.88923 0.89247 0.90252 0.91219 Alpha virt. eigenvalues -- 0.91545 0.92672 0.93302 0.93732 0.95078 Alpha virt. eigenvalues -- 0.96050 0.96735 0.97679 0.98242 0.99625 Alpha virt. eigenvalues -- 1.00324 1.01516 1.02880 1.04377 1.05150 Alpha virt. eigenvalues -- 1.06751 1.08319 1.10125 1.10478 1.11654 Alpha virt. eigenvalues -- 1.12186 1.13931 1.15017 1.15336 1.17347 Alpha virt. eigenvalues -- 1.18310 1.19294 1.21266 1.21476 1.21851 Alpha virt. eigenvalues -- 1.22661 1.23808 1.24467 1.24549 1.26538 Alpha virt. eigenvalues -- 1.26920 1.28734 1.29501 1.30073 1.30715 Alpha virt. eigenvalues -- 1.31065 1.31876 1.34116 1.34631 1.34904 Alpha virt. eigenvalues -- 1.35961 1.36429 1.36911 1.37244 1.37433 Alpha virt. eigenvalues -- 1.39033 1.39385 1.40165 1.41199 1.41737 Alpha virt. eigenvalues -- 1.43026 1.43396 1.44734 1.45475 1.46378 Alpha virt. eigenvalues -- 1.46577 1.47740 1.48433 1.48893 1.49983 Alpha virt. eigenvalues -- 1.50345 1.51751 1.52068 1.53673 1.53969 Alpha virt. eigenvalues -- 1.56342 1.57658 1.60745 1.62079 1.63521 Alpha virt. eigenvalues -- 1.65039 1.65760 1.67629 1.69424 1.70892 Alpha virt. eigenvalues -- 1.72025 1.73604 1.74236 1.75704 1.76038 Alpha virt. eigenvalues -- 1.76771 1.77512 1.78439 1.79075 1.79831 Alpha virt. eigenvalues -- 1.80572 1.81024 1.82115 1.82573 1.83621 Alpha virt. eigenvalues -- 1.84325 1.85615 1.86629 1.87121 1.87730 Alpha virt. eigenvalues -- 1.88250 1.90369 1.90543 1.91159 1.91404 Alpha virt. eigenvalues -- 1.91861 1.92731 1.93379 1.94129 1.94712 Alpha virt. eigenvalues -- 1.95510 1.95673 1.96112 1.96973 1.98329 Alpha virt. eigenvalues -- 1.99149 2.00376 2.01549 2.01564 2.02363 Alpha virt. eigenvalues -- 2.03714 2.04401 2.05425 2.05457 2.05894 Alpha virt. eigenvalues -- 2.07450 2.08333 2.08772 2.09665 2.10375 Alpha virt. eigenvalues -- 2.11061 2.12072 2.13303 2.14625 2.15823 Alpha virt. eigenvalues -- 2.17888 2.18963 2.20696 2.21557 2.23272 Alpha virt. eigenvalues -- 2.23538 2.24978 2.25646 2.26772 2.26926 Alpha virt. eigenvalues -- 2.27469 2.28593 2.29299 2.29875 2.30171 Alpha virt. eigenvalues -- 2.30820 2.31566 2.33330 2.34234 2.35735 Alpha virt. eigenvalues -- 2.36505 2.37611 2.38550 2.39079 2.39432 Alpha virt. eigenvalues -- 2.41043 2.42219 2.42466 2.43315 2.44084 Alpha virt. eigenvalues -- 2.46156 2.46468 2.46937 2.48105 2.48363 Alpha virt. eigenvalues -- 2.48495 2.49811 2.51000 2.51331 2.52119 Alpha virt. eigenvalues -- 2.53693 2.54698 2.56352 2.58007 2.58543 Alpha virt. eigenvalues -- 2.58633 2.59293 2.60514 2.61396 2.62077 Alpha virt. eigenvalues -- 2.62605 2.63202 2.63377 2.64832 2.65310 Alpha virt. eigenvalues -- 2.66270 2.67068 2.68662 2.68845 2.69926 Alpha virt. eigenvalues -- 2.70941 2.73337 2.74755 2.75872 2.76596 Alpha virt. eigenvalues -- 2.79200 2.80178 2.80882 2.82031 2.82275 Alpha virt. eigenvalues -- 2.83678 2.85894 2.87461 2.89335 2.92422 Alpha virt. eigenvalues -- 2.93842 2.95058 2.96391 2.97026 3.02578 Alpha virt. eigenvalues -- 3.04098 3.05049 3.05529 3.07413 3.10927 Alpha virt. eigenvalues -- 3.13084 3.15163 3.16691 3.18050 3.19851 Alpha virt. eigenvalues -- 3.24206 3.24821 3.29044 3.31407 3.34660 Alpha virt. eigenvalues -- 3.37510 3.39921 3.40549 3.42629 3.43140 Alpha virt. eigenvalues -- 3.46755 3.49508 3.50278 3.55240 3.66078 Alpha virt. eigenvalues -- 3.76867 3.81683 3.92283 4.01225 4.01977 Alpha virt. eigenvalues -- 4.03443 4.05893 4.09644 4.10548 4.12779 Alpha virt. eigenvalues -- 4.13245 4.15167 4.16509 4.19878 4.20358 Alpha virt. eigenvalues -- 4.26550 4.29552 4.31892 4.35999 4.39671 Alpha virt. eigenvalues -- 4.40649 4.41064 4.44813 4.51237 4.60427 Alpha virt. eigenvalues -- 4.62268 4.68466 4.75738 4.88298 5.14319 Alpha virt. eigenvalues -- 5.41634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.233381 -0.000000 -0.000003 0.025176 -0.000275 0.000000 2 F -0.000000 9.116204 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.158919 0.000010 0.000001 0.000000 4 O 0.025176 0.000000 0.000010 8.202427 0.284662 -0.000044 5 H -0.000275 0.000000 0.000001 0.284662 0.389695 0.000003 6 N 0.000000 0.000000 0.000000 -0.000044 0.000003 6.761775 7 N 0.000000 0.000000 -0.000081 0.000077 0.000002 -0.066486 8 N -0.000027 -0.000000 -0.000295 -0.002604 -0.000136 -0.074058 9 N -0.076462 -0.000000 -0.000007 0.000194 0.000002 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000004 0.000008 0.000000 0.448506 12 C -0.000002 -0.000000 -0.000008 0.004315 -0.000314 0.502420 13 C -0.000130 0.000000 -0.004081 -0.062064 0.007964 0.005690 14 C -0.002749 -0.000018 -0.002190 0.192808 -0.024595 -0.000029 15 C 0.000818 0.004286 -0.059865 -0.034298 -0.005241 -0.000078 16 C -0.000062 -0.042334 0.001913 -0.003030 0.004123 -0.000168 17 C -0.000009 0.273976 0.000188 0.000833 -0.000055 -0.000007 18 C 0.000001 -0.043615 0.001648 -0.000003 -0.000027 0.000000 19 C -0.000001 0.004030 -0.037871 -0.000079 0.000008 0.000000 20 C -0.000055 -0.000004 0.234364 0.002377 0.000356 0.000008 21 C -0.068377 0.000000 -0.003468 -0.051307 -0.003193 -0.000000 22 C 0.259364 0.000000 0.000841 -0.008917 0.001086 0.000000 23 C 0.309015 0.000000 0.000000 0.000561 -0.000140 0.000000 24 C -0.060860 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002913 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000145 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000126 -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 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.042171 33 H 0.000042 -0.000000 0.000000 0.004676 -0.000169 -0.031629 34 H -0.000073 -0.001123 -0.000017 0.007934 0.001307 -0.000001 35 H -0.000000 0.000060 -0.000013 -0.000000 -0.000000 0.000000 36 H 0.004740 -0.000000 0.020591 0.002854 -0.000028 -0.000000 37 H -0.028043 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000024 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000097 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000023 -0.000000 0.014618 0.002977 -0.000208 -0.000185 43 H 0.001154 -0.000000 0.000152 -0.001437 -0.000270 0.000114 7 8 9 10 11 12 1 S 0.000000 -0.000027 -0.076462 -0.000000 -0.000000 -0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000081 -0.000295 -0.000007 0.000000 0.000004 -0.000008 4 O 0.000077 -0.002604 0.000194 0.000000 0.000008 0.004315 5 H 0.000002 -0.000136 0.000002 0.000000 0.000000 -0.000314 6 N -0.066486 -0.074058 -0.000000 0.000000 0.448506 0.502420 7 N 6.799177 0.281878 -0.000000 0.000000 0.464811 -0.099475 8 N 0.281878 6.681070 0.000000 0.000000 -0.108482 0.384261 9 N -0.000000 0.000000 6.945085 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.731427 0.000000 0.000000 11 C 0.464811 -0.108482 0.000000 0.000000 4.685131 -0.113441 12 C -0.099475 0.384261 -0.000000 0.000000 -0.113441 4.675046 13 C -0.048090 0.247397 -0.000028 0.000000 0.008191 -0.041336 14 C -0.001242 -0.042567 0.002723 -0.000000 -0.000047 -0.001293 15 C 0.001031 -0.004218 -0.000071 -0.000000 0.000320 0.000229 16 C -0.000542 0.003603 -0.000000 0.000000 0.000136 0.001554 17 C 0.000014 -0.000107 -0.000000 0.000000 0.000055 0.000019 18 C -0.000031 0.000027 0.000000 0.000000 -0.000003 0.000001 19 C -0.000034 -0.000182 -0.000001 0.000000 -0.000007 -0.000009 20 C 0.003306 -0.001965 -0.000018 0.000000 0.000073 -0.000035 21 C -0.000084 0.004330 -0.041946 0.000000 0.000001 0.000260 22 C -0.000001 0.000013 0.364012 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.107352 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.447472 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.060124 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005344 -0.000099 -0.000000 -0.000000 27 C -0.000000 -0.000000 -0.000118 -0.000108 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000004 -0.101847 0.000000 0.000000 29 C -0.000000 0.000000 0.000625 -0.000082 0.000000 -0.000000 30 C -0.000000 0.000000 -0.011899 -0.000097 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.896981 0.000000 0.000000 32 H -0.048531 0.005485 -0.000000 0.000000 0.398332 0.005862 33 H 0.003692 -0.041875 -0.000000 0.000000 0.005062 0.386550 34 H -0.000030 0.000111 0.000000 0.000000 -0.000002 0.000514 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000006 0.000025 0.000200 -0.000000 -0.000000 -0.000005 37 H 0.000000 0.000000 0.004220 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 -0.000003 -0.000001 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000556 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000547 -0.000000 0.000000 41 H -0.000000 0.000000 0.016480 -0.000000 0.000000 -0.000000 42 H 0.004521 -0.027515 0.000005 0.000000 -0.000020 0.004146 43 H 0.002605 -0.035434 -0.000031 0.000000 -0.000221 -0.001116 13 14 15 16 17 18 1 S -0.000130 -0.002749 0.000818 -0.000062 -0.000009 0.000001 2 F 0.000000 -0.000018 0.004286 -0.042334 0.273976 -0.043615 3 F -0.004081 -0.002190 -0.059865 0.001913 0.000188 0.001648 4 O -0.062064 0.192808 -0.034298 -0.003030 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0.479579 4.982237 31 C 0.001148 0.005146 -0.041042 0.219568 -0.041512 0.004767 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000009 0.000000 -0.000000 0.000000 0.000000 -0.000007 37 H -0.005850 0.002531 0.000100 0.000000 0.000002 -0.000207 38 H -0.035481 0.367905 -0.032281 0.003608 0.000551 0.004831 39 H 0.002957 -0.029368 0.374803 -0.040736 0.004225 0.000615 40 H 0.003150 0.000539 0.004322 -0.041583 0.375439 -0.029780 41 H -0.040643 0.004892 0.000485 0.003815 -0.035992 0.372620 42 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000042 -0.000073 -0.000000 0.004740 2 F 0.000000 -0.000000 -0.000000 -0.001123 0.000060 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000017 -0.000013 0.020591 4 O 0.000000 0.000000 0.004676 0.007934 -0.000000 0.002854 5 H 0.000000 0.000000 -0.000169 0.001307 -0.000000 -0.000028 6 N 0.000000 -0.042171 -0.031629 -0.000001 0.000000 -0.000000 7 N 0.000000 -0.048531 0.003692 -0.000030 -0.000000 -0.000006 8 N 0.000000 0.005485 -0.041875 0.000111 -0.000000 0.000025 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000200 10 N 0.896981 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398332 0.005062 -0.000002 0.000000 -0.000000 12 C 0.000000 0.005862 0.386550 0.000514 -0.000000 -0.000005 13 C 0.000000 -0.000143 0.001449 -0.000606 0.000000 -0.001137 14 C 0.000000 0.000002 -0.000200 -0.010680 0.000012 -0.026212 15 C -0.000000 0.000003 0.000108 -0.046245 0.000636 -0.009314 16 C 0.000000 0.000003 0.000042 0.352419 0.006003 -0.000212 17 C 0.000000 0.000001 -0.000000 -0.020201 -0.044874 0.000007 18 C -0.000000 0.000000 0.000000 0.006788 0.355925 -0.000014 19 C -0.000000 0.000000 0.000000 -0.000223 -0.034041 0.000132 20 C 0.000000 0.000000 -0.000005 0.004112 0.003106 0.000255 21 C -0.000000 -0.000000 0.000034 0.000529 0.000002 0.340660 22 C 0.000000 -0.000000 0.000000 -0.000006 -0.000000 -0.027025 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000042 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000456 25 C 0.001148 0.000000 0.000000 -0.000000 0.000000 -0.000009 26 C 0.005146 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041042 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.219568 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041512 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004767 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 31 C 4.706044 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.548462 -0.000137 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000137 0.511547 0.000048 0.000000 -0.000001 34 H -0.000000 0.000000 0.000048 0.587127 -0.000165 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000165 0.610459 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.513307 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000219 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006353 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006490 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000199 -0.000000 -0.000000 0.000000 -0.000000 0.000082 42 H 0.000000 -0.000019 -0.000094 -0.000000 -0.000000 0.000587 43 H -0.000000 0.000006 0.001300 -0.000008 -0.000000 0.000073 37 38 39 40 41 42 1 S -0.028043 0.000024 -0.000000 -0.000000 0.000097 -0.000023 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 0.014618 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002977 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000208 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000185 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004521 8 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.027515 9 N 0.004220 -0.000003 0.000001 -0.000003 0.016480 0.000005 10 N 0.000000 -0.000001 0.000556 0.000547 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000020 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.004146 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.363320 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.027471 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.007222 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000029 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000107 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001589 21 C -0.000090 0.000000 0.000000 -0.000000 -0.000040 -0.000830 22 C 0.002309 -0.000002 -0.000000 0.000000 -0.000299 0.000086 23 C 0.356267 0.004837 0.000006 0.000001 0.000544 0.000000 24 C -0.005994 -0.012022 -0.000182 -0.000175 -0.012762 -0.000000 25 C -0.005850 -0.035481 0.002957 0.003150 -0.040643 -0.000000 26 C 0.002531 0.367905 -0.029368 0.000539 0.004892 0.000000 27 C 0.000100 -0.032281 0.374803 0.004322 0.000485 -0.000000 28 C 0.000000 0.003608 -0.040736 -0.041583 0.003815 0.000000 29 C 0.000002 0.000551 0.004225 0.375439 -0.035992 0.000000 30 C -0.000207 0.004831 0.000615 -0.029780 0.372620 0.000000 31 C 0.000000 -0.000219 -0.006353 -0.006490 -0.000199 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000094 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000082 0.000587 37 H 0.470146 0.002276 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002276 0.571121 -0.004958 0.000015 -0.000137 0.000000 39 H -0.000002 -0.004958 0.558210 -0.000139 0.000015 0.000000 40 H 0.000000 0.000015 -0.000139 0.560092 -0.004932 0.000000 41 H -0.000009 -0.000137 0.000015 -0.004932 0.560331 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.527621 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020303 43 1 S 0.001154 2 F -0.000000 3 F 0.000152 4 O -0.001437 5 H -0.000270 6 N 0.000114 7 N 0.002605 8 N -0.035434 9 N -0.000031 10 N 0.000000 11 C -0.000221 12 C -0.001116 13 C 0.378539 14 C -0.037217 15 C 0.005460 16 C -0.000004 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000033 21 C -0.002675 22 C 0.001290 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001300 34 H -0.000008 35 H -0.000000 36 H 0.000073 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020303 43 H 0.540375 Mulliken charges: 1 1 S 0.400145 2 F -0.311463 3 F -0.325351 4 O -0.568128 5 H 0.345445 6 N -0.503659 7 N -0.296479 8 N -0.268737 9 N -0.488296 10 N -0.527290 11 C 0.211594 12 C 0.291860 13 C -0.026130 14 C 0.183719 15 C 0.030020 16 C -0.207494 17 C 0.342907 18 C -0.194497 19 C -0.215454 20 C 0.274025 21 C -0.054372 22 C 0.088118 23 C -0.291321 24 C 0.291191 25 C 0.097613 26 C -0.128105 27 C -0.089261 28 C 0.098893 29 C -0.083472 30 C -0.111162 31 C 0.262162 32 H 0.132844 33 H 0.159560 34 H 0.118517 35 H 0.102889 36 H 0.179985 37 H 0.202343 38 H 0.129935 39 H 0.140351 40 H 0.138997 41 H 0.135650 42 H 0.164288 43 H 0.167622 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.400145 2 F -0.311463 3 F -0.325351 4 O -0.222683 6 N -0.503659 7 N -0.296479 8 N -0.268737 9 N -0.488296 10 N -0.527290 11 C 0.344438 12 C 0.451420 13 C 0.305780 14 C 0.183719 15 C 0.030020 16 C -0.088977 17 C 0.342907 18 C -0.091608 19 C -0.215454 20 C 0.274025 21 C 0.125613 22 C 0.088118 23 C -0.088978 24 C 0.291191 25 C 0.097613 26 C 0.001831 27 C 0.051090 28 C 0.098893 29 C 0.055524 30 C 0.024488 31 C 0.262162 APT charges: 1 1 S 0.521688 2 F -0.827245 3 F -0.357266 4 O -0.555627 5 H 0.249783 6 N -0.653504 7 N -0.312873 8 N -0.413325 9 N 0.113347 10 N -0.627697 11 C 0.301953 12 C 0.452656 13 C 0.625608 14 C -0.002055 15 C 0.431790 16 C -0.267394 17 C 0.777922 18 C 0.734851 19 C -1.032300 20 C 0.073469 21 C 0.723608 22 C -0.165032 23 C -0.688003 24 C -0.178547 25 C 0.176427 26 C -0.164183 27 C 0.071351 28 C -0.099064 29 C -0.001331 30 C -0.210033 31 C 0.523239 32 H 0.067479 33 H 0.118763 34 H 0.110007 35 H -0.106272 36 H 0.079097 37 H 0.176861 38 H 0.086189 39 H 0.048593 40 H 0.053691 41 H 0.103231 42 H 0.058663 43 H -0.018516 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.521688 2 F -0.827245 3 F -0.357266 4 O -0.305845 6 N -0.653504 7 N -0.312873 8 N -0.413325 9 N 0.113347 10 N -0.627697 11 C 0.369432 12 C 0.571419 13 C 0.665755 14 C -0.002055 15 C 0.431790 16 C -0.157388 17 C 0.777922 18 C 0.628579 19 C -1.032300 20 C 0.073469 21 C 0.802706 22 C -0.165032 23 C -0.511142 24 C -0.178547 25 C 0.176427 26 C -0.077994 27 C 0.119944 28 C -0.099064 29 C 0.052361 30 C -0.106802 31 C 0.523239 Electronic spatial extent (au): = 102073.7710 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4305 Y= -10.8797 Z= 8.7364 Tot= 13.9599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.6154 YY= -341.7435 ZZ= -154.7316 XY= -9.9897 XZ= 42.4685 YZ= -26.0790 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.0814 YY= -115.0466 ZZ= 71.9652 XY= -9.9897 XZ= 42.4685 YZ= -26.0790 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1161.0497 YYY= -5994.7129 ZZZ= -4918.4590 XYY= -564.5848 XXY= -1405.1618 XXZ= -1141.6101 XZZ= 113.2228 YZZ= -2157.4038 YYZ= -2020.9363 XYZ= 214.2414 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7914.5777 YYYY= -85115.4349 ZZZZ= -108902.2833 XXXY= -8384.5765 XXXZ= -5439.7328 YYYX= -10718.6389 YYYZ= -38321.9179 ZZZX= -533.1435 ZZZY= -50369.3007 XXYY= -12495.0025 XXZZ= -12308.1725 YYZZ= -34914.2141 XXYZ= -8957.4294 YYXZ= -919.6177 ZZXY= 275.6714 N-N= 2.787749305563D+03 E-N=-9.681080180749D+03 KE= 1.741312201306D+03 Exact polarizability: 227.529 -67.459 542.326 21.506-309.6391192.307 Approx polarizability: 324.888-247.1261409.845 274.862********2477.995 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -6.3814 -2.4136 0.0007 0.0013 0.0023 5.0926 Low frequencies --- 11.8262 16.6846 28.8563 Diagonal vibrational polarizability: 402.4881033 231.0532171 395.2173456 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 -- 10.4238 16.4731 28.8113 Red. masses -- 4.6659 6.6278 7.8173 Frc consts -- 0.0003 0.0011 0.0038 IR Inten -- 0.8137 0.6381 3.3535 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 0.01 -0.01 -0.06 0.00 -0.01 -0.13 -0.08 0.01 2 9 0.07 0.01 -0.10 0.12 -0.07 -0.17 -0.00 -0.04 0.05 3 9 -0.03 0.01 0.00 -0.13 0.02 0.01 0.07 -0.09 0.02 4 8 -0.05 0.01 -0.00 -0.05 0.01 0.00 0.04 -0.09 0.00 5 1 -0.06 0.02 -0.02 -0.04 -0.00 -0.02 0.04 -0.08 -0.03 6 7 0.03 -0.03 0.06 0.08 0.04 0.09 -0.05 0.26 -0.17 7 7 0.02 -0.02 0.04 0.02 0.04 0.07 0.11 0.17 0.11 8 7 -0.01 -0.01 0.04 -0.01 0.04 0.07 0.02 0.06 -0.02 9 7 -0.05 0.01 -0.00 -0.08 -0.00 -0.00 -0.02 -0.06 -0.01 10 7 0.09 -0.03 0.05 0.20 -0.00 0.07 0.13 0.14 -0.02 11 6 0.04 -0.03 0.05 0.07 0.04 0.09 0.07 0.28 0.01 12 6 -0.00 -0.02 0.05 0.03 0.04 0.07 -0.07 0.11 -0.18 13 6 -0.04 -0.00 0.03 -0.06 0.04 0.05 0.04 -0.08 0.02 14 6 -0.05 0.01 -0.00 -0.07 0.01 0.00 0.04 -0.09 0.01 15 6 -0.02 0.01 -0.03 -0.04 -0.01 -0.04 0.04 -0.07 0.02 16 6 0.01 0.01 -0.05 0.03 -0.03 -0.08 0.02 -0.06 0.03 17 6 0.04 0.01 -0.08 0.06 -0.05 -0.12 0.01 -0.05 0.04 18 6 0.05 0.01 -0.08 0.03 -0.05 -0.13 0.02 -0.05 0.05 19 6 0.02 0.01 -0.05 -0.04 -0.03 -0.08 0.04 -0.06 0.05 20 6 -0.01 0.01 -0.03 -0.07 -0.01 -0.04 0.05 -0.07 0.03 21 6 -0.07 0.01 -0.01 -0.11 0.01 -0.01 0.03 -0.09 0.01 22 6 -0.06 0.01 -0.01 -0.09 0.00 -0.01 -0.03 -0.08 0.00 23 6 -0.04 0.01 -0.00 -0.04 -0.01 -0.00 -0.16 -0.05 -0.00 24 6 -0.03 0.01 0.00 -0.06 -0.01 0.00 -0.08 -0.04 -0.01 25 6 -0.00 0.00 0.01 -0.02 -0.01 0.01 -0.06 -0.01 -0.01 26 6 0.23 0.01 0.06 -0.17 -0.02 -0.03 -0.01 0.02 0.02 27 6 0.25 0.00 0.07 -0.12 -0.02 -0.01 0.03 0.06 0.02 28 6 0.05 -0.02 0.03 0.09 -0.01 0.04 0.02 0.06 -0.02 29 6 -0.18 -0.02 -0.02 0.23 0.01 0.08 -0.03 0.03 -0.05 30 6 -0.20 -0.02 -0.03 0.17 0.01 0.06 -0.07 -0.00 -0.05 31 6 0.07 -0.02 0.04 0.15 -0.00 0.06 0.08 0.11 -0.02 32 1 0.07 -0.03 0.06 0.11 0.04 0.10 0.12 0.39 0.08 33 1 -0.02 -0.01 0.06 0.01 0.04 0.07 -0.15 0.05 -0.30 34 1 0.01 0.01 -0.05 0.05 -0.03 -0.08 0.01 -0.06 0.02 35 1 0.08 0.02 -0.10 0.06 -0.06 -0.17 0.01 -0.04 0.07 36 1 -0.07 0.01 -0.01 -0.14 0.01 -0.01 0.07 -0.09 0.02 37 1 -0.05 0.01 -0.00 -0.01 -0.01 -0.00 -0.22 -0.04 0.00 38 1 0.41 0.03 0.09 -0.34 -0.04 -0.07 0.00 0.02 0.05 39 1 0.44 0.01 0.10 -0.23 -0.03 -0.04 0.07 0.08 0.05 40 1 -0.34 -0.04 -0.05 0.39 0.02 0.12 -0.04 0.04 -0.08 41 1 -0.38 -0.02 -0.06 0.29 0.02 0.09 -0.11 -0.03 -0.08 42 1 -0.04 -0.00 0.03 -0.08 0.04 0.06 0.05 -0.10 0.12 43 1 -0.06 -0.00 0.05 -0.08 0.05 0.07 0.03 -0.15 -0.04 4 5 6 A A A Frequencies -- 32.4248 43.4815 44.3817 Red. masses -- 8.6721 7.0263 9.1732 Frc consts -- 0.0054 0.0078 0.0106 IR Inten -- 1.0279 1.8579 2.8688 Atom AN X Y Z X Y Z X Y Z 1 16 -0.12 0.01 -0.08 0.07 0.04 0.01 0.13 -0.12 0.03 2 9 -0.20 -0.01 0.18 -0.21 -0.00 0.09 -0.05 0.18 -0.07 3 9 0.03 0.02 -0.06 0.10 -0.03 -0.17 -0.09 -0.03 0.14 4 8 0.08 0.02 -0.03 -0.09 -0.00 0.00 -0.10 -0.05 -0.09 5 1 0.09 0.00 -0.08 -0.09 0.01 0.04 -0.10 -0.04 -0.03 6 7 0.31 -0.06 0.13 0.02 0.03 0.01 0.17 0.01 0.07 7 7 0.02 -0.03 -0.04 0.26 0.02 0.13 0.03 -0.01 0.06 8 7 0.10 0.02 0.03 -0.01 -0.02 0.04 -0.01 -0.02 0.04 9 7 -0.03 0.01 -0.05 -0.05 0.04 -0.01 -0.05 -0.12 -0.03 10 7 0.17 -0.01 0.01 -0.06 -0.09 0.03 -0.03 0.24 -0.15 11 6 0.14 -0.08 0.03 0.26 0.05 0.11 0.14 0.01 0.08 12 6 0.28 -0.00 0.13 -0.15 -0.01 -0.03 0.07 -0.01 0.04 13 6 0.05 0.07 -0.00 -0.06 -0.04 0.03 -0.08 -0.04 0.02 14 6 0.05 0.02 -0.03 -0.07 -0.00 -0.02 -0.09 -0.05 -0.04 15 6 0.01 0.01 -0.00 -0.04 -0.01 -0.05 -0.07 0.00 -0.01 16 6 -0.05 0.00 0.06 -0.12 -0.00 0.02 -0.06 0.06 -0.07 17 6 -0.13 -0.01 0.12 -0.11 -0.01 0.01 -0.06 0.12 -0.02 18 6 -0.16 -0.01 0.12 -0.00 -0.01 -0.08 -0.07 0.12 0.08 19 6 -0.10 0.01 0.06 0.08 -0.01 -0.15 -0.08 0.07 0.13 20 6 -0.02 0.01 -0.00 0.05 -0.02 -0.13 -0.08 0.01 0.08 21 6 0.03 0.02 -0.03 -0.09 0.03 -0.03 -0.11 -0.10 -0.02 22 6 -0.04 0.01 -0.05 -0.04 0.04 -0.01 -0.03 -0.12 -0.02 23 6 -0.16 0.00 -0.09 0.11 0.04 0.02 0.18 -0.11 0.04 24 6 -0.09 0.00 -0.07 0.03 0.03 0.01 0.06 -0.11 0.01 25 6 -0.07 -0.00 -0.06 0.03 0.02 0.01 0.05 -0.07 -0.01 26 6 -0.04 -0.01 -0.06 0.01 -0.00 -0.01 0.04 -0.01 0.03 27 6 0.01 -0.01 -0.04 -0.00 -0.02 -0.00 0.02 0.06 0.00 28 6 0.03 -0.01 -0.03 -0.00 -0.03 0.02 0.01 0.07 -0.07 29 6 -0.00 -0.00 -0.03 0.02 -0.01 0.04 0.02 0.01 -0.12 30 6 -0.05 -0.00 -0.05 0.04 0.01 0.04 0.04 -0.05 -0.09 31 6 0.11 -0.01 -0.01 -0.03 -0.06 0.02 -0.01 0.15 -0.11 32 1 0.12 -0.13 -0.00 0.45 0.08 0.17 0.20 0.03 0.10 33 1 0.37 0.03 0.20 -0.36 -0.03 -0.11 0.06 -0.02 0.03 34 1 -0.04 0.00 0.05 -0.21 -0.00 0.08 -0.05 0.06 -0.13 35 1 -0.23 -0.01 0.19 0.01 0.00 -0.09 -0.07 0.16 0.11 36 1 0.06 0.01 -0.02 -0.12 0.03 -0.06 -0.18 -0.10 -0.01 37 1 -0.22 0.00 -0.11 0.19 0.04 0.04 0.29 -0.10 0.08 38 1 -0.05 -0.01 -0.07 0.00 0.00 -0.03 0.04 -0.02 0.09 39 1 0.04 -0.01 -0.04 -0.02 -0.04 -0.02 0.01 0.10 0.04 40 1 0.02 -0.00 -0.02 0.02 -0.01 0.06 0.02 0.02 -0.18 41 1 -0.08 0.00 -0.05 0.05 0.03 0.05 0.05 -0.10 -0.12 42 1 0.01 0.08 -0.04 -0.03 -0.05 0.06 -0.09 -0.04 0.05 43 1 0.05 0.12 0.03 -0.11 -0.07 0.04 -0.11 -0.05 0.04 7 8 9 A A A Frequencies -- 58.7281 62.4557 86.3513 Red. masses -- 7.5596 8.0789 8.1803 Frc consts -- 0.0154 0.0186 0.0359 IR Inten -- 0.1598 0.9500 0.4144 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 0.02 -0.05 0.16 0.02 0.01 -0.05 -0.04 -0.09 2 9 0.07 -0.04 -0.05 0.06 -0.02 0.01 -0.03 -0.08 0.11 3 9 -0.14 0.04 0.08 -0.07 0.06 0.07 -0.01 0.11 -0.05 4 8 0.00 0.01 -0.00 0.07 0.04 0.02 0.09 0.10 0.04 5 1 0.00 0.03 -0.06 0.07 0.03 0.03 0.10 0.06 -0.02 6 7 -0.02 -0.06 -0.03 -0.18 -0.10 -0.02 -0.21 -0.04 0.12 7 7 0.24 -0.03 0.01 0.23 -0.05 -0.01 0.06 0.03 0.05 8 7 0.01 -0.03 -0.04 0.01 -0.02 -0.02 0.02 0.09 0.10 9 7 0.16 0.03 0.02 -0.09 0.01 -0.03 0.01 -0.09 0.04 10 7 -0.21 -0.04 -0.05 0.29 0.02 0.05 -0.04 0.24 -0.18 11 6 0.22 -0.05 0.01 0.10 -0.10 -0.01 -0.08 -0.05 0.06 12 6 -0.14 -0.04 -0.05 -0.22 -0.05 -0.03 -0.14 0.05 0.15 13 6 0.01 0.01 -0.04 0.05 0.05 -0.03 0.02 0.17 0.07 14 6 0.02 0.01 -0.01 0.06 0.04 0.01 0.02 0.11 0.05 15 6 -0.01 0.01 0.00 0.03 0.03 0.02 0.01 0.07 0.03 16 6 0.06 -0.01 -0.04 0.07 0.01 0.00 -0.01 0.03 0.08 17 6 -0.01 -0.02 0.00 0.02 -0.00 0.03 0.01 -0.03 0.03 18 6 -0.14 -0.02 0.09 -0.08 -0.00 0.09 0.07 -0.03 -0.10 19 6 -0.19 0.00 0.13 -0.11 0.02 0.10 0.08 0.01 -0.14 20 6 -0.11 0.01 0.07 -0.05 0.03 0.06 0.03 0.06 -0.05 21 6 0.08 0.01 0.00 0.04 0.04 0.00 -0.01 0.05 0.05 22 6 0.05 0.02 -0.00 0.02 0.02 -0.01 -0.01 -0.03 0.00 23 6 -0.11 0.02 -0.04 0.05 0.00 -0.02 -0.03 -0.12 -0.08 24 6 0.07 0.03 0.00 -0.09 -0.00 -0.04 0.01 -0.14 -0.01 25 6 0.12 0.03 0.02 -0.16 -0.01 -0.06 0.04 -0.14 0.00 26 6 0.12 0.02 0.01 -0.15 -0.01 -0.06 0.05 -0.10 0.03 27 6 0.07 0.01 0.00 -0.10 -0.01 -0.04 0.05 -0.05 0.02 28 6 0.04 0.00 0.00 -0.06 -0.01 -0.03 0.05 -0.04 -0.05 29 6 0.09 0.02 0.02 -0.13 -0.01 -0.05 0.06 -0.08 -0.08 30 6 0.13 0.03 0.03 -0.19 -0.02 -0.06 0.06 -0.13 -0.05 31 6 -0.08 -0.02 -0.02 0.11 0.00 0.01 0.00 0.07 -0.10 32 1 0.37 -0.07 0.04 0.22 -0.14 0.00 -0.09 -0.12 0.03 33 1 -0.34 -0.04 -0.09 -0.43 -0.03 -0.04 -0.21 0.09 0.19 34 1 0.15 -0.01 -0.10 0.13 0.01 -0.03 -0.04 0.02 0.15 35 1 -0.19 -0.04 0.13 -0.12 -0.02 0.12 0.11 -0.06 -0.15 36 1 0.15 0.01 0.02 -0.01 0.03 0.00 -0.02 0.05 0.11 37 1 -0.22 0.03 -0.06 0.10 -0.00 -0.02 -0.05 -0.14 -0.12 38 1 0.14 0.02 0.00 -0.17 -0.01 -0.06 0.04 -0.11 0.07 39 1 0.05 -0.00 -0.01 -0.06 -0.01 -0.04 0.04 -0.01 0.04 40 1 0.08 0.01 0.03 -0.12 -0.01 -0.04 0.06 -0.07 -0.12 41 1 0.15 0.04 0.04 -0.21 -0.02 -0.07 0.06 -0.17 -0.08 42 1 0.01 0.02 -0.09 0.04 0.06 -0.10 -0.03 0.19 0.01 43 1 0.03 0.04 -0.03 0.07 0.10 -0.00 0.04 0.24 0.12 10 11 12 A A A Frequencies -- 104.9786 128.5977 139.4428 Red. masses -- 6.7379 7.9251 9.5479 Frc consts -- 0.0437 0.0772 0.1094 IR Inten -- 3.5444 1.4822 1.8045 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.04 -0.01 0.07 -0.06 -0.03 -0.03 -0.03 2 9 -0.04 -0.01 0.02 0.08 -0.04 -0.07 -0.14 0.01 0.07 3 9 -0.12 0.04 0.08 0.11 0.04 -0.19 -0.17 -0.01 0.16 4 8 -0.02 0.02 0.00 -0.20 0.04 0.07 -0.05 -0.02 -0.02 5 1 -0.02 0.01 0.09 -0.22 0.14 0.05 -0.05 -0.00 -0.05 6 7 0.19 -0.02 -0.05 0.06 0.05 -0.02 -0.11 0.03 0.07 7 7 0.01 -0.00 -0.16 -0.07 -0.02 0.10 0.00 0.01 0.16 8 7 -0.12 0.02 -0.16 -0.02 -0.09 0.04 0.09 -0.01 0.15 9 7 0.16 -0.03 0.09 0.22 0.04 0.10 0.30 0.01 0.02 10 7 0.08 0.09 0.04 0.15 0.22 -0.05 0.18 -0.25 0.06 11 6 0.18 -0.03 -0.09 -0.02 0.06 0.06 -0.11 0.04 0.11 12 6 0.01 0.01 -0.09 0.05 -0.05 -0.03 0.01 -0.00 0.10 13 6 -0.06 0.06 -0.14 -0.02 -0.15 0.05 0.00 -0.05 0.11 14 6 -0.03 0.02 0.01 -0.05 0.02 0.02 -0.03 -0.03 -0.02 15 6 -0.10 0.03 0.06 0.01 0.03 -0.02 0.01 -0.02 -0.04 16 6 -0.11 0.03 0.08 0.04 0.01 -0.04 0.00 -0.01 -0.04 17 6 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.02 18 6 0.14 0.00 -0.16 -0.15 -0.01 0.07 0.08 -0.00 -0.09 19 6 0.12 0.01 -0.15 -0.14 0.00 0.04 0.06 -0.00 -0.07 20 6 -0.03 0.03 0.00 -0.01 0.03 -0.05 -0.02 -0.02 -0.00 21 6 0.11 -0.01 0.07 0.06 0.09 0.03 0.05 -0.03 -0.01 22 6 0.13 -0.02 0.08 0.13 0.09 0.05 0.17 -0.03 0.00 23 6 -0.06 -0.04 0.03 0.03 0.00 -0.04 0.01 0.01 -0.02 24 6 0.03 -0.04 0.06 0.13 -0.01 0.04 0.18 0.03 -0.01 25 6 -0.02 -0.04 0.05 0.04 -0.07 0.04 0.08 0.07 -0.06 26 6 -0.05 -0.03 0.06 -0.03 -0.09 0.02 -0.00 0.07 -0.08 27 6 -0.08 -0.02 0.05 -0.11 -0.10 0.00 -0.11 0.08 -0.12 28 6 -0.07 -0.01 0.04 -0.12 -0.10 0.00 -0.13 0.09 -0.15 29 6 -0.08 -0.03 0.02 -0.11 -0.10 0.00 -0.10 0.08 -0.15 30 6 -0.06 -0.04 0.03 -0.04 -0.08 0.03 0.01 0.07 -0.11 31 6 -0.01 0.03 0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.09 32 1 0.30 -0.06 -0.08 -0.04 0.13 0.09 -0.19 0.06 0.10 33 1 -0.04 0.03 -0.08 0.10 -0.09 -0.08 0.05 -0.02 0.09 34 1 -0.18 0.03 0.15 0.10 0.01 -0.07 -0.03 -0.01 -0.03 35 1 0.27 0.00 -0.30 -0.23 -0.03 0.13 0.14 0.01 -0.15 36 1 0.15 -0.02 0.10 0.14 0.09 0.02 0.08 -0.03 -0.00 37 1 -0.17 -0.04 0.00 -0.05 -0.02 -0.10 -0.12 0.02 -0.03 38 1 -0.04 -0.03 0.07 0.00 -0.08 0.02 0.03 0.07 -0.06 39 1 -0.08 -0.01 0.05 -0.13 -0.10 -0.00 -0.15 0.10 -0.12 40 1 -0.09 -0.03 0.01 -0.14 -0.10 0.00 -0.14 0.08 -0.17 41 1 -0.05 -0.05 0.03 -0.02 -0.08 0.03 0.04 0.05 -0.12 42 1 -0.10 0.08 -0.21 0.10 -0.19 0.14 0.01 -0.05 0.17 43 1 0.03 0.12 -0.16 -0.11 -0.27 0.02 -0.08 -0.08 0.15 13 14 15 A A A Frequencies -- 153.9465 164.9002 174.8278 Red. masses -- 8.5056 8.9232 9.3534 Frc consts -- 0.1188 0.1430 0.1684 IR Inten -- 10.2259 15.6430 2.2615 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 -0.09 -0.02 0.09 -0.01 0.01 -0.10 0.09 2 9 -0.03 -0.09 0.17 -0.18 0.13 -0.04 -0.11 -0.06 0.11 3 9 -0.17 0.05 0.24 -0.10 -0.18 0.14 -0.14 0.26 -0.05 4 8 -0.16 0.01 0.11 0.16 -0.07 -0.04 -0.05 0.02 -0.21 5 1 -0.18 0.12 0.10 0.18 -0.15 -0.15 -0.07 0.09 -0.03 6 7 0.09 0.04 -0.09 -0.09 -0.01 0.01 -0.05 0.00 -0.10 7 7 -0.06 -0.05 0.07 0.07 0.02 -0.01 0.06 -0.04 0.04 8 7 -0.04 -0.14 -0.01 0.12 0.04 0.03 0.17 -0.09 0.02 9 7 -0.14 0.08 -0.04 0.04 0.10 -0.01 -0.02 -0.06 -0.01 10 7 -0.07 0.07 -0.13 0.03 0.32 -0.05 -0.07 0.06 0.08 11 6 0.01 0.05 0.02 -0.05 -0.02 -0.02 -0.07 0.01 -0.03 12 6 0.06 -0.09 -0.10 0.03 0.02 0.04 0.10 -0.06 -0.07 13 6 0.01 -0.19 0.02 0.05 0.06 0.00 0.10 -0.12 0.02 14 6 -0.00 0.00 0.04 0.04 -0.05 -0.06 0.05 0.00 -0.08 15 6 0.04 0.02 0.05 0.03 -0.13 -0.12 0.15 0.12 -0.14 16 6 0.06 -0.01 0.07 0.02 -0.07 -0.16 0.19 0.10 -0.15 17 6 0.06 -0.04 0.06 -0.02 0.01 -0.07 0.02 0.03 -0.07 18 6 0.13 -0.04 -0.04 0.05 0.01 -0.02 -0.07 0.02 -0.09 19 6 0.08 0.00 -0.02 0.05 -0.03 0.01 -0.06 0.04 -0.12 20 6 -0.00 0.02 0.08 -0.00 -0.12 -0.02 0.03 0.14 -0.11 21 6 0.02 0.10 0.00 -0.02 -0.01 -0.08 0.03 -0.09 -0.03 22 6 -0.06 0.11 -0.03 0.01 0.07 -0.02 0.02 -0.09 0.00 23 6 0.02 0.05 -0.10 0.01 0.10 -0.01 -0.05 -0.04 0.08 24 6 -0.08 0.04 -0.07 0.04 0.10 -0.00 -0.06 -0.02 0.03 25 6 -0.04 -0.01 -0.06 0.03 0.02 0.03 -0.05 -0.00 0.05 26 6 0.01 -0.04 -0.08 0.02 -0.05 -0.02 -0.03 0.01 0.07 27 6 0.09 -0.06 -0.05 -0.03 -0.16 0.02 0.01 0.01 0.09 28 6 0.10 -0.06 -0.02 -0.06 -0.18 0.11 0.02 0.01 0.11 29 6 0.07 -0.04 -0.01 -0.06 -0.11 0.16 0.01 -0.00 0.10 30 6 0.00 -0.01 -0.03 -0.02 -0.00 0.13 -0.04 -0.00 0.08 31 6 0.04 -0.04 -0.05 -0.03 -0.07 0.08 -0.01 0.02 0.11 32 1 0.00 0.15 0.06 -0.11 -0.05 -0.05 -0.17 0.06 -0.03 33 1 0.10 -0.14 -0.18 0.03 0.04 0.06 0.16 -0.10 -0.10 34 1 0.06 -0.01 0.10 -0.02 -0.07 -0.20 0.27 0.10 -0.15 35 1 0.18 -0.06 -0.11 0.06 0.06 -0.01 -0.15 -0.01 -0.03 36 1 0.04 0.10 -0.04 -0.06 -0.00 -0.15 0.01 -0.09 0.00 37 1 0.08 0.04 -0.11 -0.01 0.10 -0.01 -0.08 -0.02 0.10 38 1 -0.00 -0.03 -0.11 0.05 -0.04 -0.09 -0.05 0.01 0.08 39 1 0.11 -0.08 -0.06 -0.03 -0.23 -0.04 0.03 -0.00 0.09 40 1 0.09 -0.04 0.03 -0.09 -0.13 0.24 0.02 -0.00 0.10 41 1 -0.02 0.00 -0.02 -0.02 0.07 0.19 -0.05 0.01 0.09 42 1 0.15 -0.23 0.09 -0.03 0.08 -0.01 0.18 -0.14 0.08 43 1 -0.06 -0.31 -0.02 0.05 0.11 0.05 0.01 -0.20 0.03 16 17 18 A A A Frequencies -- 190.5224 221.6209 239.2053 Red. masses -- 7.4287 7.3250 6.9783 Frc consts -- 0.1589 0.2120 0.2353 IR Inten -- 3.0928 10.8756 4.9641 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.01 -0.07 0.13 -0.01 0.06 -0.10 2 9 0.03 -0.07 0.10 0.14 -0.07 -0.02 0.06 0.04 -0.12 3 9 0.01 0.06 0.04 0.02 0.10 -0.04 -0.06 -0.00 -0.02 4 8 0.02 0.01 -0.03 -0.01 -0.04 -0.15 0.08 0.00 -0.05 5 1 0.02 0.02 -0.10 -0.02 -0.06 0.08 0.08 -0.04 -0.01 6 7 0.03 -0.01 -0.04 -0.04 0.00 0.02 -0.07 0.00 -0.11 7 7 -0.00 -0.01 -0.06 0.02 0.00 0.05 0.14 -0.05 0.06 8 7 -0.03 -0.00 -0.06 0.04 -0.01 0.04 0.26 -0.09 0.05 9 7 -0.15 -0.01 -0.05 0.02 0.04 -0.10 -0.07 -0.01 0.01 10 7 0.17 0.02 0.06 0.04 0.12 -0.14 -0.01 -0.03 0.10 11 6 0.03 -0.02 -0.05 -0.02 0.01 0.03 -0.07 0.01 -0.03 12 6 -0.00 -0.00 -0.05 0.01 -0.00 0.03 0.15 -0.07 -0.06 13 6 0.02 0.01 -0.03 -0.02 -0.01 0.02 0.10 -0.06 0.01 14 6 0.02 0.00 0.00 -0.01 -0.05 -0.03 0.05 -0.00 -0.02 15 6 0.06 0.04 0.01 -0.10 0.06 0.12 -0.14 0.00 0.10 16 6 0.08 0.01 0.02 -0.18 0.05 0.21 -0.28 0.01 0.19 17 6 0.05 -0.02 0.04 -0.04 0.01 0.08 -0.10 0.01 0.04 18 6 0.03 -0.02 0.03 0.01 0.01 -0.02 0.02 0.01 -0.07 19 6 0.03 0.01 0.01 -0.00 0.03 -0.01 -0.03 0.01 -0.03 20 6 0.04 0.04 0.02 -0.04 0.06 0.06 -0.11 -0.00 0.04 21 6 -0.12 -0.01 -0.04 0.03 -0.11 -0.03 0.07 0.02 -0.00 22 6 -0.25 -0.01 -0.07 0.01 -0.08 -0.03 -0.05 0.05 -0.01 23 6 0.28 0.01 0.08 -0.04 0.09 0.09 0.07 -0.03 -0.06 24 6 0.17 0.01 0.04 0.00 0.13 -0.05 0.01 -0.05 0.01 25 6 0.20 0.01 0.05 0.02 0.14 -0.08 0.01 -0.07 0.05 26 6 0.09 0.01 0.04 0.05 0.03 -0.18 -0.01 -0.01 0.10 27 6 -0.13 -0.01 -0.02 0.03 -0.13 -0.14 -0.03 0.06 0.08 28 6 -0.21 -0.01 -0.04 -0.00 -0.16 -0.04 -0.03 0.07 0.04 29 6 -0.12 -0.01 -0.02 -0.01 -0.04 0.06 -0.01 0.01 -0.01 30 6 0.10 0.00 0.03 0.01 0.12 0.01 0.01 -0.06 0.02 31 6 -0.11 -0.00 -0.01 0.01 -0.15 -0.05 -0.03 0.08 0.05 32 1 0.05 -0.02 -0.05 -0.05 0.01 0.03 -0.21 0.07 -0.04 33 1 -0.01 -0.00 -0.05 0.01 -0.01 0.03 0.23 -0.10 -0.10 34 1 0.11 0.02 0.02 -0.21 0.05 0.26 -0.36 0.01 0.23 35 1 -0.01 -0.03 0.05 0.10 -0.00 -0.11 0.14 0.01 -0.19 36 1 -0.10 -0.01 -0.02 0.06 -0.11 -0.01 0.14 0.03 -0.03 37 1 0.54 0.02 0.15 -0.07 0.15 0.16 0.15 -0.06 -0.08 38 1 0.14 0.01 0.06 0.10 0.06 -0.29 -0.03 -0.02 0.16 39 1 -0.20 -0.01 -0.03 0.04 -0.22 -0.21 -0.04 0.09 0.10 40 1 -0.18 -0.01 -0.04 -0.04 -0.06 0.20 0.00 0.02 -0.08 41 1 0.16 0.01 0.05 -0.00 0.20 0.08 0.02 -0.09 0.00 42 1 0.02 0.01 -0.05 -0.05 -0.01 0.03 0.15 -0.07 0.02 43 1 0.05 0.01 -0.05 -0.04 -0.00 0.04 -0.01 -0.08 0.08 19 20 21 A A A Frequencies -- 272.9648 283.4597 292.0884 Red. masses -- 10.9771 6.0478 6.8252 Frc consts -- 0.4819 0.2863 0.3431 IR Inten -- 3.9795 3.9157 3.9093 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.04 0.18 -0.13 -0.02 0.03 -0.05 0.03 -0.05 2 9 -0.12 0.19 -0.12 -0.01 0.00 -0.01 -0.00 0.05 -0.02 3 9 -0.10 0.11 -0.12 0.00 -0.04 0.00 -0.04 0.13 -0.05 4 8 0.16 0.02 0.43 -0.13 0.03 0.09 0.34 -0.09 -0.06 5 1 0.19 -0.03 0.21 -0.15 0.15 -0.03 0.39 -0.33 -0.18 6 7 0.02 0.01 -0.10 -0.04 -0.02 -0.01 0.08 0.04 0.01 7 7 0.01 -0.05 0.03 0.08 0.03 -0.06 -0.17 -0.07 0.14 8 7 0.05 -0.10 -0.01 0.11 0.06 -0.01 -0.22 -0.14 0.02 9 7 -0.13 -0.00 0.04 0.06 0.00 0.02 0.09 0.02 0.01 10 7 0.10 -0.05 -0.15 -0.12 -0.02 -0.07 -0.08 0.00 -0.00 11 6 -0.01 0.02 -0.02 -0.01 -0.02 -0.06 0.03 0.05 0.12 12 6 0.06 -0.07 -0.09 0.06 0.05 0.02 -0.11 -0.10 -0.04 13 6 0.10 -0.02 0.01 0.02 0.02 -0.01 -0.01 -0.02 0.03 14 6 0.08 0.06 0.13 -0.00 0.02 0.01 0.04 -0.04 0.01 15 6 0.01 -0.02 -0.02 -0.01 -0.00 -0.00 0.02 -0.00 0.01 16 6 -0.00 -0.01 -0.06 0.00 -0.01 -0.01 -0.01 0.02 0.02 17 6 -0.03 0.02 -0.07 -0.01 -0.01 -0.01 -0.00 0.02 0.00 18 6 -0.04 0.02 -0.06 -0.00 -0.01 -0.00 0.00 0.01 -0.01 19 6 -0.06 -0.01 -0.05 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 20 6 -0.04 -0.01 -0.06 -0.01 -0.01 -0.01 -0.00 0.02 -0.00 21 6 0.04 0.07 0.12 0.06 0.01 0.04 -0.03 -0.04 -0.03 22 6 -0.06 -0.00 0.07 -0.03 -0.01 0.01 0.01 0.01 -0.01 23 6 -0.06 0.00 0.15 0.29 0.01 0.12 0.14 0.01 0.00 24 6 -0.06 0.01 0.05 0.13 0.02 0.05 0.10 0.01 0.01 25 6 0.05 0.00 0.01 -0.10 0.01 -0.03 -0.05 -0.00 -0.02 26 6 0.09 -0.04 -0.04 -0.18 -0.02 -0.07 -0.11 -0.00 -0.02 27 6 0.01 -0.06 -0.08 0.02 -0.02 -0.02 -0.00 0.01 0.01 28 6 -0.04 -0.06 -0.15 0.20 -0.01 0.02 0.11 0.01 0.04 29 6 0.02 -0.01 -0.09 0.00 -0.00 -0.01 -0.01 0.00 0.01 30 6 0.09 0.01 -0.05 -0.18 -0.00 -0.06 -0.11 -0.01 -0.02 31 6 -0.03 -0.07 -0.17 0.19 -0.01 0.01 0.10 0.01 0.04 32 1 -0.05 0.08 -0.00 -0.06 -0.07 -0.09 0.12 0.15 0.19 33 1 0.10 -0.11 -0.15 0.08 0.07 0.06 -0.14 -0.15 -0.14 34 1 -0.03 -0.01 -0.04 0.01 -0.01 -0.03 -0.04 0.02 0.03 35 1 -0.05 0.00 -0.06 0.00 -0.01 -0.01 0.01 0.01 -0.03 36 1 -0.01 0.07 0.18 0.18 0.00 0.10 -0.03 -0.03 -0.09 37 1 -0.06 0.03 0.18 0.49 0.03 0.18 0.21 0.01 0.01 38 1 0.15 -0.03 -0.06 -0.31 -0.03 -0.11 -0.19 -0.01 -0.04 39 1 -0.01 -0.03 -0.05 0.02 -0.02 -0.02 -0.00 -0.00 -0.00 40 1 0.01 -0.02 -0.05 -0.00 -0.01 0.01 -0.02 0.00 0.00 41 1 0.14 -0.03 -0.07 -0.28 -0.01 -0.08 -0.17 -0.01 -0.03 42 1 0.16 -0.02 -0.08 -0.01 0.02 0.03 0.02 -0.02 -0.11 43 1 0.10 -0.00 0.02 0.02 0.02 -0.02 0.02 0.02 0.04 22 23 24 A A A Frequencies -- 311.7468 343.4337 358.1803 Red. masses -- 10.5459 8.1809 4.5708 Frc consts -- 0.6039 0.5685 0.3455 IR Inten -- 5.6464 27.7330 15.5556 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.21 -0.18 0.01 0.07 -0.05 -0.02 -0.00 0.01 2 9 -0.02 0.06 -0.04 -0.06 0.15 -0.06 -0.06 0.03 -0.04 3 9 -0.03 0.02 -0.03 -0.06 0.31 -0.10 0.01 -0.11 -0.01 4 8 -0.04 0.04 0.35 -0.11 -0.27 0.03 -0.01 0.10 -0.17 5 1 -0.04 0.13 -0.06 -0.13 -0.18 0.07 -0.03 0.18 -0.04 6 7 0.01 0.01 0.02 -0.03 -0.02 0.10 0.02 0.01 0.07 7 7 -0.03 0.00 0.02 0.02 0.09 -0.09 -0.08 0.01 0.04 8 7 -0.04 -0.01 0.01 -0.00 0.15 -0.02 -0.10 -0.00 0.01 9 7 0.02 -0.13 -0.19 -0.06 0.04 -0.01 -0.13 -0.00 -0.02 10 7 -0.04 0.13 0.17 0.01 -0.00 0.02 0.03 -0.00 -0.00 11 6 0.00 0.01 0.03 0.01 -0.04 -0.02 0.01 0.01 0.07 12 6 -0.02 -0.00 0.01 -0.04 0.12 0.10 -0.08 0.00 0.04 13 6 0.02 0.00 0.01 -0.04 -0.09 0.01 0.06 -0.02 0.02 14 6 0.04 0.06 0.04 0.01 -0.26 0.02 0.09 0.06 0.02 15 6 0.00 -0.00 0.00 0.05 -0.08 0.07 -0.01 0.01 0.01 16 6 -0.02 -0.02 0.02 0.02 -0.06 0.03 0.02 -0.02 -0.03 17 6 -0.01 -0.00 0.01 0.03 -0.05 0.01 0.00 -0.03 -0.04 18 6 0.00 -0.01 -0.01 0.05 -0.06 0.02 0.01 -0.03 -0.05 19 6 -0.01 0.02 -0.01 0.02 -0.13 0.04 -0.05 -0.01 -0.01 20 6 -0.02 -0.00 -0.02 0.06 -0.05 0.07 -0.06 -0.01 0.00 21 6 0.10 0.04 -0.00 0.16 -0.12 -0.02 0.34 0.00 0.11 22 6 0.05 -0.16 -0.16 -0.01 0.03 0.01 -0.00 0.00 0.01 23 6 0.06 -0.07 -0.13 0.03 0.02 -0.04 0.08 0.00 0.03 24 6 0.02 -0.03 -0.13 -0.03 0.01 -0.02 -0.07 -0.00 -0.01 25 6 0.02 0.15 -0.10 -0.00 -0.03 0.00 -0.02 0.00 -0.00 26 6 0.03 0.17 -0.09 0.01 -0.02 0.03 0.03 0.00 0.00 27 6 0.01 0.03 -0.03 0.00 0.01 0.02 0.02 -0.00 0.00 28 6 -0.06 -0.00 0.16 -0.02 0.01 -0.00 -0.04 -0.01 -0.02 29 6 -0.04 0.03 0.17 0.01 -0.01 -0.01 0.01 0.00 0.00 30 6 -0.01 0.15 0.09 0.02 -0.03 0.00 0.04 0.01 0.01 31 6 -0.07 -0.03 0.22 -0.03 0.02 -0.00 -0.05 -0.01 -0.02 32 1 0.02 0.02 0.04 0.04 -0.14 -0.07 0.07 0.01 0.08 33 1 -0.02 -0.00 0.01 -0.07 0.19 0.20 -0.11 0.01 0.04 34 1 -0.03 -0.02 0.02 0.02 -0.06 0.04 0.06 -0.02 -0.05 35 1 0.02 -0.03 -0.04 0.06 -0.05 0.03 0.04 -0.04 -0.09 36 1 0.12 0.02 0.16 0.40 -0.10 -0.14 0.68 -0.01 0.20 37 1 0.10 -0.05 -0.09 0.09 0.02 -0.04 0.24 0.00 0.07 38 1 0.04 0.17 -0.13 0.02 -0.02 0.05 0.05 0.00 0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.04 0.00 0.01 40 1 -0.05 0.02 0.21 0.02 -0.00 -0.03 0.03 0.00 0.01 41 1 -0.04 0.29 0.20 0.04 -0.04 -0.00 0.07 0.01 0.01 42 1 0.06 -0.00 -0.01 -0.21 -0.07 0.19 0.18 -0.06 0.07 43 1 0.03 -0.00 -0.00 0.09 -0.10 -0.09 0.03 -0.13 -0.05 25 26 27 A A A Frequencies -- 376.1192 393.0132 400.1886 Red. masses -- 7.6601 3.1688 3.0422 Frc consts -- 0.6385 0.2884 0.2871 IR Inten -- 3.4347 24.8395 1.5725 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 0.00 -0.01 -0.01 -0.01 0.02 -0.01 2 9 0.07 -0.01 -0.18 -0.06 0.10 -0.06 0.04 -0.11 0.05 3 9 -0.08 0.03 0.18 0.03 0.07 0.01 0.01 -0.02 0.02 4 8 -0.00 0.03 -0.01 -0.08 0.07 -0.08 -0.02 -0.11 0.08 5 1 -0.01 0.07 0.03 -0.10 0.11 0.19 -0.01 -0.11 -0.13 6 7 0.01 -0.00 0.03 0.00 0.02 -0.06 -0.01 0.02 -0.02 7 7 -0.03 0.01 -0.01 0.00 -0.05 0.07 0.00 -0.02 0.06 8 7 -0.04 0.02 -0.01 0.03 -0.09 0.03 0.03 -0.05 0.03 9 7 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.04 0.02 -0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.01 11 6 0.01 -0.00 0.01 -0.02 0.03 0.02 -0.02 0.03 0.03 12 6 -0.03 0.01 0.01 0.04 -0.07 -0.05 0.02 -0.04 -0.01 13 6 0.04 -0.03 0.02 -0.06 0.16 -0.05 -0.09 0.11 -0.06 14 6 0.04 0.02 0.00 -0.02 0.04 0.00 -0.03 -0.09 -0.01 15 6 0.11 0.02 -0.11 -0.02 -0.01 0.04 -0.01 -0.00 -0.02 16 6 -0.10 0.00 0.07 0.05 -0.10 0.01 -0.00 0.09 -0.07 17 6 -0.23 -0.03 0.13 0.03 -0.11 0.02 -0.04 0.10 -0.03 18 6 -0.25 -0.03 0.22 0.04 -0.12 0.08 -0.07 0.11 -0.02 19 6 0.25 -0.06 -0.23 0.05 -0.09 0.01 0.03 0.04 -0.02 20 6 0.27 -0.00 -0.21 0.04 -0.02 0.05 0.02 0.00 -0.04 21 6 0.05 0.01 0.01 -0.01 0.02 0.01 0.14 -0.05 0.01 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 23 6 0.01 0.00 0.01 -0.00 -0.01 0.00 0.04 0.02 -0.00 24 6 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.04 0.01 -0.01 25 6 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.03 -0.02 -0.00 26 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 27 6 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.03 0.00 0.02 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 30 6 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.03 -0.01 0.01 31 6 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.03 0.01 -0.01 32 1 0.03 -0.02 0.01 -0.06 0.10 0.05 -0.05 0.07 0.04 33 1 -0.04 0.03 0.03 0.06 -0.11 -0.11 0.04 -0.06 -0.05 34 1 -0.09 0.00 0.11 0.14 -0.10 0.06 -0.04 0.09 -0.14 35 1 -0.42 0.02 0.43 -0.01 -0.14 0.11 -0.07 0.17 0.03 36 1 0.06 0.01 0.02 -0.01 0.02 0.03 0.32 -0.05 0.01 37 1 0.03 0.01 0.02 -0.00 -0.01 -0.00 0.11 0.02 0.02 38 1 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 0.02 39 1 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.07 0.01 0.03 40 1 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.02 41 1 0.01 -0.01 -0.00 -0.01 0.02 0.00 0.07 -0.02 0.01 42 1 0.12 -0.06 0.10 -0.31 0.27 -0.41 -0.40 0.23 -0.36 43 1 0.02 -0.13 -0.04 0.09 0.54 0.15 0.10 0.49 0.11 28 29 30 A A A Frequencies -- 407.3111 444.6942 449.1234 Red. masses -- 2.9415 8.3012 7.5871 Frc consts -- 0.2875 0.9672 0.9017 IR Inten -- 0.0292 223.9245 140.5722 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.06 -0.08 0.00 -0.06 0.07 2 9 -0.00 0.01 -0.00 -0.15 -0.16 -0.13 -0.14 -0.14 -0.13 3 9 -0.00 0.00 -0.00 0.17 0.09 0.13 0.17 0.08 0.14 4 8 0.00 0.01 -0.01 0.08 -0.02 -0.03 0.01 0.04 0.07 5 1 0.00 0.00 0.01 0.11 -0.16 -0.01 -0.01 0.03 0.41 6 7 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 0.00 0.01 0.03 7 7 0.00 0.00 -0.01 0.04 0.00 -0.03 -0.03 0.00 0.02 8 7 -0.00 0.00 -0.00 0.03 0.01 -0.01 -0.02 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.02 -0.11 0.16 0.00 0.10 -0.17 10 7 0.00 0.00 -0.00 0.04 0.03 -0.05 -0.06 -0.02 0.06 11 6 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 0.00 0.01 0.03 12 6 -0.00 0.00 -0.00 0.03 0.01 -0.01 -0.02 -0.00 0.02 13 6 0.00 -0.01 0.00 -0.03 -0.05 0.03 0.02 0.00 -0.02 14 6 -0.00 0.01 0.00 -0.06 -0.01 0.07 0.03 0.03 -0.04 15 6 0.00 0.00 0.00 -0.08 0.06 0.07 0.00 0.07 -0.04 16 6 0.00 -0.01 0.01 -0.01 0.13 -0.12 -0.08 0.08 -0.03 17 6 0.00 -0.01 0.00 -0.10 -0.02 -0.20 -0.08 -0.05 -0.16 18 6 0.01 -0.01 0.00 -0.05 0.01 -0.05 0.04 -0.03 -0.07 19 6 -0.00 -0.00 0.00 0.04 -0.16 0.04 -0.06 -0.11 0.13 20 6 -0.00 0.00 0.00 0.06 0.06 0.18 0.07 0.08 0.15 21 6 -0.02 0.00 -0.00 -0.04 -0.00 0.11 0.06 0.03 -0.10 22 6 0.01 0.00 0.00 -0.01 0.01 0.13 -0.01 -0.00 -0.13 23 6 -0.01 -0.00 -0.00 0.04 -0.15 0.01 -0.07 0.14 0.00 24 6 -0.00 -0.00 0.00 -0.03 -0.15 0.09 0.05 0.13 -0.10 25 6 0.01 0.00 0.00 -0.06 0.13 -0.02 0.12 -0.11 0.01 26 6 -0.20 -0.01 -0.05 0.02 0.11 -0.07 -0.01 -0.09 0.05 27 6 0.20 0.02 0.05 0.04 0.01 -0.05 -0.07 -0.01 0.03 28 6 0.00 -0.00 -0.00 -0.02 -0.03 -0.02 0.03 0.03 0.03 29 6 -0.20 -0.02 -0.05 0.02 0.08 0.06 -0.05 -0.08 -0.06 30 6 0.21 0.02 0.05 -0.02 0.17 0.01 0.02 -0.15 -0.01 31 6 -0.00 -0.00 -0.00 -0.05 -0.13 -0.01 0.09 0.13 0.04 32 1 0.00 -0.00 -0.00 -0.02 -0.03 -0.05 0.02 0.01 0.03 33 1 -0.00 0.00 0.00 0.05 0.02 0.00 -0.04 0.00 0.02 34 1 0.00 -0.01 0.01 0.07 0.12 -0.08 -0.07 0.08 0.13 35 1 0.00 -0.01 -0.00 -0.01 0.21 0.06 0.14 0.12 -0.06 36 1 -0.04 0.00 -0.00 -0.04 -0.00 0.10 0.08 0.02 -0.04 37 1 0.01 -0.01 -0.00 0.10 -0.25 -0.11 -0.14 0.23 0.11 38 1 -0.46 -0.04 -0.11 0.07 0.13 -0.17 -0.09 -0.11 0.13 39 1 0.42 0.03 0.10 0.09 -0.03 -0.08 -0.16 0.01 0.03 40 1 -0.45 -0.04 -0.10 0.04 0.07 0.18 -0.12 -0.07 -0.18 41 1 0.42 0.04 0.10 0.00 0.21 0.04 -0.04 -0.19 -0.05 42 1 0.03 -0.02 0.03 0.08 -0.09 0.15 0.05 -0.01 -0.01 43 1 -0.01 -0.03 -0.01 -0.11 -0.18 -0.03 -0.01 -0.02 -0.01 31 32 33 A A A Frequencies -- 460.3475 483.5120 500.3031 Red. masses -- 5.4739 5.1057 1.1732 Frc consts -- 0.6835 0.7033 0.1730 IR Inten -- 0.5479 16.3687 30.8643 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.02 -0.02 -0.00 0.02 -0.01 -0.01 0.01 -0.00 2 9 0.02 0.01 0.02 0.02 -0.02 -0.00 0.01 0.01 0.02 3 9 -0.03 -0.03 -0.03 -0.03 0.01 0.03 -0.01 -0.03 -0.00 4 8 -0.01 -0.03 -0.02 -0.06 0.01 -0.03 0.02 -0.01 -0.01 5 1 -0.02 -0.01 0.11 -0.10 0.11 0.25 -0.01 -0.11 0.97 6 7 -0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 7 7 0.00 0.00 0.00 -0.03 -0.01 0.01 0.01 0.00 -0.00 8 7 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 9 7 -0.10 -0.04 0.03 -0.02 -0.05 0.06 -0.00 -0.01 -0.00 10 7 -0.11 -0.00 -0.05 0.00 0.00 -0.03 0.00 0.01 0.02 11 6 -0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.05 0.06 0.00 -0.01 -0.01 -0.00 14 6 0.02 -0.03 0.04 0.06 -0.02 -0.00 -0.00 -0.01 0.01 15 6 -0.03 -0.01 0.04 0.24 -0.05 -0.20 -0.02 0.01 0.00 16 6 0.03 0.02 -0.03 -0.16 0.02 0.11 0.02 0.01 -0.01 17 6 0.01 0.03 -0.00 -0.00 0.03 -0.02 0.04 0.01 -0.02 18 6 -0.05 0.03 0.00 0.09 0.03 -0.11 -0.03 0.02 -0.00 19 6 0.04 0.00 -0.06 -0.22 -0.03 0.22 -0.00 0.00 -0.03 20 6 -0.03 -0.01 -0.02 0.18 -0.06 -0.14 -0.01 0.01 -0.02 21 6 0.08 -0.02 0.07 -0.01 0.01 0.00 0.01 0.01 -0.01 22 6 -0.12 -0.00 0.02 -0.00 0.02 0.03 0.01 0.01 -0.00 23 6 -0.14 -0.05 -0.05 -0.00 -0.07 0.01 0.01 -0.01 0.00 24 6 0.07 -0.05 0.05 -0.01 -0.07 0.05 0.01 -0.02 -0.01 25 6 0.29 0.07 0.07 0.01 0.04 0.02 -0.01 -0.00 -0.02 26 6 0.02 0.04 -0.02 0.00 0.03 -0.01 -0.00 0.01 -0.02 27 6 -0.18 -0.01 -0.06 -0.01 0.00 -0.01 0.01 0.01 -0.01 28 6 0.10 0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.01 29 6 -0.18 0.01 -0.03 -0.02 0.03 0.02 0.01 -0.01 -0.00 30 6 0.01 0.06 0.01 -0.00 0.06 0.01 -0.00 -0.01 -0.01 31 6 0.30 -0.02 0.07 0.02 -0.05 -0.00 -0.02 -0.00 0.02 32 1 -0.00 -0.00 -0.00 0.02 0.02 0.02 -0.00 -0.01 -0.00 33 1 0.01 0.00 0.00 -0.04 -0.01 -0.02 0.01 0.01 0.01 34 1 0.05 0.02 -0.08 -0.46 0.02 0.29 -0.01 0.01 0.10 35 1 -0.10 0.03 0.05 0.21 0.06 -0.21 -0.09 0.00 0.06 36 1 0.20 -0.02 0.07 -0.05 0.01 -0.03 -0.01 0.01 -0.03 37 1 -0.23 -0.09 -0.11 0.01 -0.11 -0.04 0.03 -0.02 -0.00 38 1 -0.13 0.03 -0.09 0.00 0.04 -0.04 0.00 0.01 -0.01 39 1 -0.42 -0.04 -0.13 -0.02 -0.00 -0.02 0.03 -0.01 -0.02 40 1 -0.44 -0.01 -0.05 -0.04 0.03 0.05 0.03 -0.00 -0.01 41 1 -0.16 0.05 -0.03 -0.01 0.06 0.01 0.00 0.00 -0.00 42 1 -0.05 0.02 -0.03 -0.09 0.11 -0.15 -0.03 -0.01 0.01 43 1 0.05 0.05 0.00 0.18 0.22 0.04 -0.01 -0.01 -0.00 34 35 36 A A A Frequencies -- 535.0269 541.1226 555.4401 Red. masses -- 6.3428 7.0154 6.3011 Frc consts -- 1.0698 1.2103 1.1454 IR Inten -- 769.2368 78.8050 9.0664 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 -0.04 -0.02 0.14 0.12 -0.07 -0.04 -0.01 2 9 -0.06 0.03 -0.06 -0.02 0.02 -0.03 0.02 -0.01 0.04 3 9 0.09 -0.05 0.10 0.04 -0.02 0.05 -0.02 0.05 -0.01 4 8 0.05 -0.10 0.07 0.01 -0.04 0.03 0.07 0.03 -0.02 5 1 0.09 -0.27 0.08 0.04 -0.08 -0.46 0.11 -0.17 -0.08 6 7 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 7 7 0.03 0.01 0.00 0.01 0.00 -0.00 0.04 0.00 0.00 8 7 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 7 0.00 -0.01 0.01 0.00 -0.05 0.04 -0.14 0.00 -0.03 10 7 0.03 -0.05 -0.11 -0.07 0.11 0.22 -0.10 -0.01 -0.01 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 12 6 0.02 0.01 0.01 0.01 0.00 0.00 0.04 0.00 0.00 13 6 -0.11 -0.03 -0.03 -0.04 -0.01 -0.01 -0.16 -0.04 -0.02 14 6 -0.08 -0.04 -0.06 -0.04 -0.02 -0.02 -0.14 0.06 -0.05 15 6 -0.00 0.17 -0.09 0.01 0.08 -0.04 -0.05 -0.03 -0.03 16 6 0.04 -0.07 0.08 0.01 -0.03 0.05 -0.02 -0.05 -0.02 17 6 0.05 -0.15 0.02 0.01 -0.07 0.02 0.05 -0.00 -0.02 18 6 0.04 -0.15 0.03 0.03 -0.08 0.01 0.04 0.00 0.05 19 6 -0.14 0.30 -0.05 -0.07 0.13 -0.02 0.01 -0.00 0.07 20 6 -0.01 0.23 -0.12 0.01 0.10 -0.06 0.08 -0.04 -0.04 21 6 0.05 -0.07 -0.02 0.02 -0.04 0.01 0.02 0.08 0.02 22 6 -0.02 -0.03 -0.01 -0.03 -0.00 0.03 0.37 0.05 0.09 23 6 0.00 0.02 -0.04 -0.02 -0.12 0.05 0.11 -0.00 0.03 24 6 -0.03 0.03 0.04 0.01 -0.11 -0.05 -0.16 -0.00 -0.04 25 6 -0.02 0.04 0.10 0.05 -0.06 -0.19 -0.04 -0.01 -0.02 26 6 -0.01 -0.01 0.09 0.05 0.02 -0.19 0.11 0.01 0.02 27 6 -0.03 -0.02 0.08 0.03 0.05 -0.19 -0.09 -0.01 -0.03 28 6 0.01 -0.01 -0.03 -0.02 0.04 0.06 -0.13 -0.01 -0.03 29 6 -0.02 0.06 0.05 0.03 -0.10 -0.12 -0.08 -0.02 -0.02 30 6 -0.02 0.06 0.07 0.05 -0.10 -0.14 0.10 0.00 0.02 31 6 0.04 -0.03 -0.10 -0.04 -0.01 0.25 0.26 0.04 0.07 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 33 1 0.05 0.01 0.02 0.02 0.00 0.00 0.08 0.01 0.01 34 1 0.14 -0.07 0.31 0.07 -0.03 0.10 -0.12 -0.04 0.03 35 1 -0.00 -0.40 -0.11 0.02 -0.19 -0.07 0.01 0.01 0.09 36 1 0.25 -0.08 0.00 0.13 -0.04 0.03 -0.19 0.09 -0.03 37 1 0.07 -0.00 -0.04 0.01 -0.16 0.00 0.24 0.02 0.08 38 1 -0.01 -0.00 0.06 0.04 0.01 -0.13 0.29 0.02 0.06 39 1 -0.05 0.04 0.13 0.06 -0.07 -0.29 0.02 -0.01 -0.01 40 1 -0.05 0.05 0.13 0.06 -0.07 -0.27 0.04 -0.01 -0.00 41 1 -0.02 0.04 0.05 0.04 -0.06 -0.11 0.28 0.02 0.06 42 1 -0.14 -0.03 0.01 -0.06 -0.00 -0.00 -0.01 -0.09 0.12 43 1 -0.13 -0.04 -0.01 -0.04 0.00 -0.00 -0.33 -0.19 -0.02 37 38 39 A A A Frequencies -- 564.7037 568.2626 579.9497 Red. masses -- 3.7411 7.0901 3.7609 Frc consts -- 0.7029 1.3490 0.7453 IR Inten -- 41.2087 2.9322 77.6681 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 0.00 -0.00 0.05 -0.01 0.02 0.01 -0.01 2 9 -0.01 -0.00 0.05 -0.00 0.01 -0.01 -0.03 0.02 0.01 3 9 -0.04 0.02 0.01 0.01 -0.02 0.01 -0.00 -0.03 0.01 4 8 0.06 0.04 -0.02 -0.02 -0.01 -0.00 -0.03 -0.01 0.00 5 1 0.10 -0.12 -0.27 -0.03 0.03 0.01 -0.04 0.08 -0.07 6 7 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 7 7 0.05 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -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 0.03 0.01 0.01 -0.04 0.02 0.11 0.02 0.01 10 7 0.03 -0.01 0.03 -0.02 -0.13 0.07 -0.07 0.00 -0.03 11 6 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 12 6 0.04 0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 13 6 -0.13 -0.03 -0.01 0.04 0.01 0.02 0.08 0.02 0.02 14 6 -0.10 0.05 0.01 0.02 -0.02 0.03 0.06 -0.02 0.05 15 6 -0.08 -0.02 0.04 0.02 0.02 0.01 -0.01 0.02 0.07 16 6 -0.07 -0.01 0.02 0.01 0.02 0.01 -0.02 0.04 0.05 17 6 0.21 0.00 -0.17 -0.01 -0.00 0.01 0.11 -0.00 -0.11 18 6 -0.01 0.01 0.06 -0.02 -0.01 -0.03 -0.06 -0.00 -0.01 19 6 -0.02 -0.03 0.06 -0.02 -0.00 -0.02 -0.02 -0.03 -0.04 20 6 0.15 -0.05 -0.11 -0.01 0.02 -0.00 0.01 0.01 -0.02 21 6 0.06 0.05 0.06 -0.03 -0.04 0.02 -0.03 -0.05 0.00 22 6 -0.13 0.02 -0.02 0.00 -0.04 0.03 -0.16 -0.03 -0.04 23 6 -0.04 0.02 -0.01 0.01 -0.04 0.02 0.00 0.03 -0.00 24 6 0.04 0.02 0.00 -0.01 -0.03 0.01 0.02 0.02 -0.00 25 6 0.04 0.01 -0.01 -0.02 0.12 -0.07 -0.17 -0.03 -0.03 26 6 -0.03 0.00 -0.02 0.02 0.11 -0.05 0.03 -0.01 0.02 27 6 0.02 -0.02 0.00 -0.01 -0.21 0.08 -0.01 0.01 -0.01 28 6 0.06 -0.01 0.02 -0.03 -0.16 0.06 -0.21 -0.00 -0.06 29 6 0.02 -0.03 0.00 0.00 -0.24 0.04 -0.01 0.02 -0.00 30 6 -0.03 -0.01 -0.02 0.02 0.10 -0.06 0.05 -0.01 0.02 31 6 -0.10 0.05 -0.03 0.04 0.53 -0.16 0.22 -0.02 0.06 32 1 -0.03 -0.01 -0.02 0.01 0.00 -0.00 0.01 0.00 0.00 33 1 0.09 0.00 0.01 -0.01 -0.00 -0.01 -0.04 -0.00 -0.01 34 1 -0.35 -0.01 0.18 0.04 0.02 0.01 -0.13 0.04 0.12 35 1 -0.31 0.01 0.36 0.00 -0.02 -0.06 -0.25 -0.02 0.16 36 1 0.32 0.05 0.14 -0.07 -0.04 0.02 0.07 -0.05 0.03 37 1 -0.05 0.04 0.01 0.01 -0.08 -0.04 -0.05 0.04 -0.00 38 1 -0.12 -0.01 -0.06 0.11 0.15 -0.24 0.40 0.02 0.12 39 1 -0.04 -0.04 -0.03 0.08 -0.36 -0.03 0.34 0.06 0.09 40 1 -0.05 -0.04 -0.01 0.01 -0.27 0.23 0.32 0.05 0.06 41 1 -0.13 0.00 -0.03 0.02 0.26 0.08 0.40 0.00 0.09 42 1 0.01 -0.08 0.10 -0.01 0.03 -0.02 0.02 0.04 -0.04 43 1 -0.25 -0.16 -0.02 0.08 0.05 0.01 0.15 0.08 0.02 40 41 42 A A A Frequencies -- 590.6811 600.7378 630.4028 Red. masses -- 4.0853 7.6393 8.4807 Frc consts -- 0.8398 1.6243 1.9857 IR Inten -- 158.6966 15.1650 1084.8323 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.04 -0.02 -0.02 0.15 0.08 0.01 -0.16 -0.04 2 9 -0.04 0.04 0.01 -0.03 -0.10 0.00 -0.11 -0.16 -0.10 3 9 0.01 -0.05 0.03 -0.04 0.07 -0.05 -0.04 0.03 -0.06 4 8 -0.06 -0.04 0.01 -0.03 0.05 0.07 -0.05 -0.07 -0.06 5 1 -0.08 0.13 -0.24 -0.05 0.15 0.06 -0.09 0.07 0.13 6 7 0.02 0.00 0.01 0.01 0.02 0.06 0.05 -0.00 -0.01 7 7 -0.03 -0.00 -0.00 -0.07 0.01 0.04 -0.08 -0.01 -0.04 8 7 0.01 -0.00 0.00 0.03 -0.00 -0.00 0.06 0.01 0.03 9 7 -0.09 -0.00 -0.05 0.03 -0.20 -0.08 -0.06 0.15 0.16 10 7 0.03 0.01 -0.00 0.02 -0.02 -0.07 -0.02 0.01 0.06 11 6 0.01 0.00 0.01 0.00 0.02 0.06 0.03 -0.01 -0.02 12 6 -0.03 -0.00 -0.01 -0.06 -0.01 0.03 -0.08 0.00 -0.04 13 6 0.12 0.03 0.02 0.09 -0.01 -0.09 0.17 0.03 0.10 14 6 0.09 -0.04 0.05 0.08 0.03 -0.19 0.08 -0.07 0.08 15 6 -0.01 0.05 0.11 -0.10 -0.06 -0.07 -0.02 -0.05 -0.02 16 6 -0.02 0.08 0.09 -0.13 -0.11 -0.05 -0.07 -0.09 -0.04 17 6 0.18 -0.01 -0.15 0.11 -0.02 -0.13 0.02 -0.04 -0.10 18 6 -0.10 -0.03 -0.03 0.09 0.04 0.20 0.12 0.06 0.20 19 6 -0.04 -0.04 -0.08 0.17 0.16 0.05 0.12 0.37 0.07 20 6 0.00 0.04 -0.04 -0.07 -0.02 0.08 -0.06 0.02 -0.01 21 6 -0.07 -0.08 -0.02 0.06 0.01 -0.21 -0.06 0.03 0.09 22 6 0.24 -0.07 0.07 0.03 -0.05 -0.16 0.00 0.16 0.17 23 6 0.03 0.03 0.01 -0.02 -0.13 0.08 0.02 0.04 -0.08 24 6 -0.04 0.02 -0.02 -0.00 -0.12 0.02 -0.00 0.05 0.03 25 6 0.07 -0.00 0.02 -0.01 0.03 0.03 0.01 -0.01 -0.02 26 6 -0.00 -0.01 0.01 -0.02 0.05 0.07 0.02 -0.04 -0.09 27 6 -0.01 0.01 -0.00 -0.02 -0.01 0.09 0.02 -0.01 -0.09 28 6 0.09 0.02 0.02 -0.00 -0.02 -0.00 0.00 0.00 -0.00 29 6 -0.01 0.01 -0.00 -0.01 0.01 0.03 0.01 -0.01 -0.02 30 6 -0.01 -0.01 0.01 -0.01 0.05 0.01 0.00 -0.01 -0.01 31 6 -0.07 -0.03 -0.02 0.02 -0.04 -0.05 -0.02 0.07 0.03 32 1 0.02 0.01 0.01 0.03 0.01 0.06 0.04 -0.00 -0.01 33 1 -0.08 -0.01 -0.02 -0.15 0.00 0.03 -0.23 -0.01 -0.09 34 1 -0.16 0.08 0.21 -0.25 -0.11 0.00 -0.16 -0.09 0.03 35 1 -0.37 -0.08 0.20 -0.10 0.10 0.42 0.08 0.07 0.25 36 1 -0.43 -0.08 -0.09 0.09 0.01 -0.15 -0.11 0.06 -0.09 37 1 0.02 0.03 0.00 0.03 -0.24 -0.05 -0.02 0.10 -0.01 38 1 -0.16 -0.03 -0.01 -0.02 0.05 0.04 0.03 -0.03 -0.09 39 1 -0.18 0.01 -0.03 -0.03 0.01 0.10 0.03 -0.04 -0.12 40 1 -0.15 0.00 -0.05 -0.02 0.00 0.10 0.01 -0.00 -0.05 41 1 -0.15 -0.04 -0.04 -0.01 0.06 0.02 0.00 -0.01 -0.01 42 1 0.02 0.06 -0.07 0.15 -0.02 -0.06 0.01 0.09 -0.03 43 1 0.22 0.13 0.03 0.00 -0.06 -0.07 0.33 0.18 0.10 43 44 45 A A A Frequencies -- 649.3621 659.4811 660.4969 Red. masses -- 6.4585 4.5067 6.1514 Frc consts -- 1.6046 1.1548 1.5811 IR Inten -- 267.3894 79.3754 33.9683 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.14 0.04 0.00 0.01 0.01 -0.01 -0.03 0.03 2 9 0.03 0.07 0.04 0.03 0.03 0.03 0.01 0.02 0.01 3 9 0.05 -0.02 0.06 0.02 0.01 0.02 0.02 -0.01 0.01 4 8 -0.01 -0.10 -0.01 0.02 0.00 0.01 -0.01 -0.03 -0.00 5 1 -0.00 -0.06 -0.29 0.04 -0.10 0.01 -0.02 0.04 -0.12 6 7 0.02 0.01 0.04 0.14 -0.01 0.00 -0.08 0.01 0.02 7 7 -0.06 0.01 0.01 -0.17 -0.01 -0.07 0.09 0.02 0.06 8 7 0.07 0.00 0.00 0.28 0.02 0.09 -0.15 -0.01 -0.06 9 7 -0.04 0.03 0.08 0.04 -0.02 0.01 -0.03 -0.03 0.04 10 7 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 -0.04 0.01 11 6 0.00 0.01 0.03 0.03 -0.01 -0.02 -0.02 0.01 0.03 12 6 -0.06 0.00 0.01 -0.19 -0.00 -0.08 0.10 0.00 0.06 13 6 0.00 -0.03 -0.07 -0.04 0.01 0.06 0.02 -0.03 -0.09 14 6 0.04 -0.06 -0.09 -0.07 0.02 -0.04 0.06 -0.03 -0.04 15 6 0.05 0.02 -0.02 -0.02 0.01 -0.01 0.05 0.00 -0.03 16 6 -0.02 0.04 0.06 0.01 0.00 -0.01 -0.02 0.02 0.03 17 6 0.06 -0.00 -0.02 -0.00 0.01 0.02 0.04 -0.00 -0.03 18 6 -0.09 -0.04 -0.06 -0.02 -0.02 -0.03 -0.04 -0.01 -0.01 19 6 -0.02 -0.10 -0.11 -0.02 -0.07 -0.01 0.02 -0.02 -0.05 20 6 -0.09 0.04 0.07 0.02 -0.00 -0.00 -0.07 0.02 0.05 21 6 0.03 0.26 -0.14 0.01 0.02 -0.01 0.01 0.10 -0.07 22 6 -0.00 0.32 -0.04 -0.02 0.00 -0.03 0.01 0.12 -0.02 23 6 -0.01 -0.09 0.02 0.00 -0.03 0.01 -0.00 -0.09 0.01 24 6 0.03 -0.08 0.03 -0.06 -0.02 -0.02 0.05 -0.06 0.03 25 6 -0.00 0.04 -0.02 0.01 -0.03 0.01 -0.00 -0.06 0.02 26 6 -0.03 0.13 0.06 0.04 -0.10 -0.06 0.04 -0.20 -0.16 27 6 -0.02 -0.02 0.11 0.01 0.01 -0.11 0.06 0.03 -0.23 28 6 -0.01 -0.04 0.01 0.02 0.03 -0.00 -0.01 0.05 -0.02 29 6 0.03 -0.09 -0.06 -0.04 0.08 0.08 -0.05 0.18 0.17 30 6 0.02 0.06 -0.13 -0.01 -0.03 0.13 -0.07 -0.05 0.25 31 6 0.00 -0.07 0.03 -0.00 0.09 -0.04 0.00 0.19 -0.08 32 1 0.00 -0.00 0.02 -0.00 -0.00 -0.03 0.00 0.00 0.04 33 1 -0.19 0.01 0.01 -0.69 -0.03 -0.22 0.37 0.03 0.16 34 1 -0.04 0.04 0.07 0.02 0.00 -0.01 -0.06 0.02 0.05 35 1 -0.19 -0.10 -0.01 -0.01 -0.03 -0.05 -0.08 -0.03 0.03 36 1 0.14 0.30 -0.41 0.15 0.01 0.04 -0.02 0.12 -0.19 37 1 -0.10 -0.07 0.03 0.15 -0.04 0.02 -0.12 -0.12 -0.06 38 1 -0.00 0.14 0.00 -0.01 -0.10 -0.04 0.06 -0.20 -0.10 39 1 0.01 -0.06 0.08 -0.05 0.03 -0.11 0.09 0.06 -0.20 40 1 0.04 -0.09 -0.01 -0.09 0.08 0.04 -0.01 0.19 0.14 41 1 0.02 0.10 -0.09 -0.05 -0.05 0.11 -0.04 -0.07 0.24 42 1 -0.10 -0.00 -0.10 -0.04 0.01 0.13 -0.01 -0.02 -0.14 43 1 0.04 0.07 -0.01 -0.17 -0.00 0.14 0.09 0.01 -0.12 46 47 48 A A A Frequencies -- 672.3911 691.2104 698.3812 Red. masses -- 3.5133 3.5232 5.7798 Frc consts -- 0.9358 0.9918 1.6609 IR Inten -- 5.1839 35.6597 34.0081 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.03 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 3 9 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.03 -0.01 0.02 4 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.05 -0.01 5 1 0.01 -0.01 -0.04 -0.00 0.01 0.00 -0.05 0.05 0.04 6 7 0.03 0.00 0.01 0.25 0.01 0.07 0.00 0.01 0.04 7 7 -0.03 0.00 -0.01 0.22 0.01 0.06 0.00 0.01 0.03 8 7 0.06 0.00 0.01 -0.07 -0.00 -0.02 -0.01 -0.01 -0.03 9 7 -0.19 -0.02 -0.06 0.00 0.00 0.00 0.06 -0.02 0.00 10 7 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 11 6 -0.00 0.00 0.00 -0.26 -0.01 -0.06 -0.02 0.01 0.03 12 6 -0.04 -0.00 -0.01 -0.11 -0.00 -0.02 -0.01 -0.01 0.03 13 6 -0.03 -0.01 -0.02 -0.00 -0.01 -0.01 0.11 -0.01 -0.09 14 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.07 -0.03 -0.00 15 6 -0.05 0.00 0.04 0.02 -0.00 -0.01 -0.26 0.01 0.30 16 6 0.02 -0.01 -0.02 -0.00 0.00 0.00 0.09 0.02 -0.04 17 6 -0.02 -0.00 0.02 0.00 -0.00 -0.00 -0.09 -0.00 0.07 18 6 0.02 -0.00 -0.01 -0.00 0.00 0.00 0.08 0.02 -0.07 19 6 -0.03 0.01 0.02 0.01 0.00 -0.00 -0.11 0.05 0.10 20 6 0.05 -0.00 -0.05 -0.01 0.00 0.01 0.25 -0.03 -0.24 21 6 0.05 -0.00 0.02 -0.00 -0.00 0.00 -0.02 0.09 -0.09 22 6 0.08 -0.02 0.01 -0.00 -0.00 0.00 -0.02 0.09 -0.06 23 6 -0.04 -0.00 -0.01 0.00 0.00 -0.00 0.02 -0.05 0.01 24 6 0.32 0.01 0.08 -0.01 0.00 -0.00 -0.07 -0.04 -0.03 25 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 26 6 -0.10 -0.01 -0.02 0.00 0.00 0.00 0.03 0.01 0.01 27 6 0.07 0.01 0.01 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 28 6 -0.10 -0.01 -0.02 0.00 0.00 0.00 0.03 0.00 0.01 29 6 0.06 0.01 0.02 -0.00 -0.00 -0.00 -0.02 0.01 0.02 30 6 -0.08 -0.00 -0.01 0.00 0.00 -0.00 0.02 0.00 0.03 31 6 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 32 1 -0.02 -0.00 -0.00 -0.79 -0.03 -0.20 -0.04 0.00 0.02 33 1 -0.14 -0.00 -0.03 -0.35 -0.00 -0.07 -0.02 0.01 0.06 34 1 0.08 -0.01 -0.06 -0.02 0.00 0.02 0.53 0.01 -0.33 35 1 0.03 -0.01 -0.03 -0.00 0.00 0.00 0.01 0.02 -0.01 36 1 -0.16 0.00 -0.02 -0.01 -0.00 0.00 -0.13 0.10 -0.23 37 1 -0.66 -0.02 -0.17 0.01 0.00 0.00 0.12 -0.06 0.02 38 1 0.10 0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.00 0.01 39 1 0.33 0.03 0.08 -0.01 -0.00 -0.00 -0.09 0.00 -0.01 40 1 0.32 0.03 0.08 -0.01 -0.00 -0.00 -0.09 0.00 0.01 41 1 0.08 0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.01 0.04 42 1 -0.02 -0.02 0.02 -0.00 -0.01 -0.04 0.11 -0.01 -0.12 43 1 -0.07 -0.02 0.00 0.02 0.00 -0.01 0.14 0.01 -0.09 49 50 51 A A A Frequencies -- 740.6033 744.8046 761.4019 Red. masses -- 6.2824 3.1533 6.6144 Frc consts -- 2.0302 1.0306 2.2593 IR Inten -- 113.2158 4.3666 36.8106 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.03 0.07 -0.00 0.01 0.01 0.00 -0.01 -0.02 2 9 -0.07 -0.05 -0.08 -0.01 -0.01 -0.01 -0.09 -0.05 -0.11 3 9 -0.07 -0.07 -0.06 -0.01 -0.01 -0.01 -0.17 -0.15 -0.16 4 8 -0.00 -0.08 -0.07 0.00 -0.01 -0.01 0.03 0.03 0.03 5 1 0.01 -0.13 -0.10 0.00 -0.02 -0.01 0.04 -0.04 -0.04 6 7 0.02 -0.03 -0.10 0.00 -0.00 -0.01 -0.02 0.02 0.07 7 7 0.04 -0.03 -0.07 0.00 -0.00 -0.01 -0.04 0.03 0.03 8 7 -0.08 0.02 0.07 -0.00 0.00 0.01 0.11 -0.01 -0.03 9 7 0.03 -0.11 -0.14 -0.02 -0.02 -0.03 0.01 0.02 0.04 10 7 0.01 -0.02 -0.06 0.02 -0.00 -0.00 -0.01 0.01 0.02 11 6 0.02 -0.04 -0.09 0.00 -0.00 -0.01 -0.01 0.02 0.05 12 6 0.03 0.04 -0.07 0.00 0.01 -0.01 -0.02 -0.02 0.05 13 6 -0.08 0.04 0.31 -0.03 -0.00 0.03 -0.13 -0.08 -0.24 14 6 -0.02 -0.05 0.16 -0.00 -0.01 0.02 -0.00 0.02 -0.07 15 6 0.12 0.03 0.08 0.03 0.01 0.00 0.18 0.13 0.07 16 6 0.06 0.11 0.08 0.01 0.02 0.01 0.12 0.28 0.15 17 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 18 6 0.04 0.01 0.04 0.01 0.00 0.01 0.10 -0.02 0.10 19 6 0.03 0.05 0.02 0.01 0.01 0.00 0.08 -0.06 0.08 20 6 -0.01 -0.01 0.01 -0.00 0.00 0.01 0.03 -0.00 0.07 21 6 0.00 0.23 -0.00 0.02 0.03 0.01 -0.00 -0.04 -0.01 22 6 0.06 0.03 -0.13 -0.01 -0.00 -0.02 -0.02 -0.00 0.02 23 6 -0.02 -0.06 0.00 0.06 -0.00 0.02 -0.00 0.01 0.01 24 6 0.01 -0.03 -0.09 0.09 0.00 0.01 -0.03 0.01 0.02 25 6 0.07 -0.02 -0.03 -0.23 -0.02 -0.06 0.01 0.01 0.02 26 6 -0.04 0.05 0.03 0.09 0.01 0.03 0.00 -0.02 -0.01 27 6 0.02 0.05 0.05 -0.12 -0.01 -0.02 0.01 -0.02 -0.01 28 6 -0.07 0.01 0.01 0.23 0.02 0.06 -0.01 -0.01 -0.01 29 6 0.02 -0.01 0.07 -0.12 -0.01 -0.02 0.01 0.01 -0.02 30 6 -0.05 -0.04 0.06 0.11 0.01 0.03 -0.00 0.02 -0.02 31 6 0.03 -0.02 -0.04 -0.07 -0.01 -0.02 0.00 0.01 0.02 32 1 -0.00 -0.01 -0.09 0.00 -0.00 -0.01 0.01 -0.01 0.05 33 1 0.13 -0.01 -0.13 0.00 -0.00 -0.02 -0.19 0.02 0.07 34 1 0.12 0.11 0.13 0.01 0.02 0.03 0.27 0.27 0.36 35 1 0.04 0.06 0.06 0.01 0.01 0.01 0.15 0.13 0.17 36 1 0.19 0.23 -0.01 -0.02 0.03 0.00 -0.17 -0.04 0.02 37 1 0.12 -0.07 0.01 -0.58 -0.01 -0.14 0.04 0.01 0.02 38 1 -0.14 0.03 0.09 0.42 0.04 0.10 -0.03 -0.02 -0.04 39 1 0.05 0.05 0.05 -0.21 -0.01 -0.04 0.01 -0.02 -0.00 40 1 0.06 -0.00 0.06 -0.24 -0.02 -0.05 0.00 0.01 -0.01 41 1 -0.12 0.01 0.09 0.37 0.03 0.10 -0.02 -0.01 -0.05 42 1 -0.26 0.09 0.23 -0.05 0.01 0.03 -0.09 -0.10 -0.19 43 1 0.05 0.17 0.32 -0.01 0.02 0.04 -0.18 -0.07 -0.19 52 53 54 A A A Frequencies -- 786.5831 807.0698 812.9209 Red. masses -- 6.9921 1.8654 2.9202 Frc consts -- 2.5489 0.7159 1.1370 IR Inten -- 17.0518 83.3140 151.2831 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.03 0.01 -0.01 -0.00 0.00 0.02 0.00 2 9 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 9 -0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.03 0.03 0.03 4 8 0.00 0.04 0.02 -0.00 0.02 0.02 -0.00 -0.06 -0.06 5 1 0.01 0.04 -0.00 -0.00 0.03 0.01 0.01 -0.09 -0.07 6 7 -0.00 0.01 0.02 0.01 -0.00 -0.02 -0.02 0.01 0.05 7 7 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.02 0.04 0.01 8 7 0.03 -0.00 -0.02 -0.03 0.00 0.01 0.07 -0.01 -0.04 9 7 -0.02 0.15 0.04 -0.04 0.02 0.01 0.02 -0.08 -0.06 10 7 0.05 -0.07 -0.18 0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.00 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.02 0.03 12 6 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.04 13 6 0.01 -0.01 -0.08 0.01 0.03 0.05 -0.00 -0.08 -0.15 14 6 -0.01 0.01 -0.01 -0.01 0.00 -0.04 0.00 -0.01 0.11 15 6 0.00 0.01 -0.02 -0.02 0.02 -0.00 0.04 -0.06 0.01 16 6 -0.00 -0.00 -0.01 -0.01 0.02 0.01 0.03 -0.05 -0.03 17 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 18 6 -0.00 -0.00 0.01 0.02 -0.01 0.00 -0.04 0.02 -0.01 19 6 0.01 -0.01 0.00 0.00 -0.03 0.01 -0.01 0.06 -0.02 20 6 -0.00 0.00 0.01 0.02 0.00 0.00 -0.03 -0.01 -0.01 21 6 -0.01 -0.13 0.04 -0.02 -0.06 -0.06 -0.02 0.16 0.13 22 6 -0.02 0.03 0.09 0.04 0.03 0.02 0.01 -0.08 -0.03 23 6 0.00 -0.09 -0.06 -0.16 -0.02 -0.04 -0.11 0.05 -0.01 24 6 0.05 -0.05 -0.13 0.11 -0.01 0.04 0.06 0.03 0.00 25 6 0.04 -0.07 -0.19 -0.05 -0.00 -0.00 -0.02 -0.00 -0.01 26 6 -0.02 0.32 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 27 6 -0.02 0.25 -0.02 -0.03 -0.01 -0.01 -0.02 0.01 -0.00 28 6 -0.03 0.04 0.12 0.06 0.00 0.01 0.03 0.01 0.01 29 6 -0.02 -0.20 0.14 -0.03 0.01 -0.01 -0.02 -0.02 -0.00 30 6 -0.03 -0.22 0.19 -0.01 0.01 -0.01 -0.01 -0.02 0.01 31 6 0.03 -0.05 -0.13 -0.02 0.00 -0.00 -0.01 -0.00 -0.01 32 1 0.00 0.00 0.02 -0.00 0.01 -0.01 0.01 -0.02 0.02 33 1 -0.05 -0.00 0.03 0.07 -0.01 -0.02 -0.17 0.02 0.05 34 1 -0.08 -0.00 0.05 0.13 0.02 -0.05 -0.32 -0.04 0.14 35 1 0.05 0.00 -0.03 -0.02 0.01 0.06 0.05 -0.02 -0.14 36 1 -0.07 -0.13 0.04 0.21 -0.06 -0.06 -0.29 0.16 0.19 37 1 0.03 -0.02 0.05 0.83 -0.00 0.21 0.58 0.06 0.16 38 1 -0.09 0.28 0.27 0.19 0.01 0.03 0.09 0.01 0.05 39 1 0.01 0.11 -0.14 0.07 -0.00 0.01 0.04 0.01 0.01 40 1 0.02 -0.18 -0.02 0.10 0.02 0.03 0.08 -0.01 0.00 41 1 -0.08 0.05 0.42 0.22 0.02 0.04 0.13 -0.00 0.04 42 1 0.06 -0.03 -0.05 0.04 0.02 0.07 -0.08 -0.06 -0.22 43 1 -0.03 -0.05 -0.09 -0.03 -0.01 0.05 0.11 0.03 -0.14 55 56 57 A A A Frequencies -- 845.5842 848.2000 858.5349 Red. masses -- 1.4916 1.3461 2.2346 Frc consts -- 0.6284 0.5706 0.9704 IR Inten -- 50.7466 13.9083 774.2237 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.04 2 9 -0.01 -0.00 0.01 0.00 0.00 0.00 0.03 0.01 0.02 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 4 8 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.08 -0.01 5 1 -0.00 0.02 0.05 0.00 -0.01 -0.00 -0.00 -0.13 -0.03 6 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 7 7 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 9 7 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.04 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 11 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 13 6 -0.04 -0.03 -0.01 0.01 0.00 -0.00 0.07 0.02 -0.01 14 6 0.02 -0.00 0.01 -0.01 0.00 0.00 -0.04 0.02 0.01 15 6 0.04 -0.01 -0.04 -0.00 0.01 -0.00 -0.04 0.06 -0.07 16 6 -0.13 -0.03 0.10 0.00 0.00 -0.01 -0.00 0.01 -0.05 17 6 0.04 0.00 -0.03 -0.00 -0.00 0.00 -0.08 -0.02 0.05 18 6 0.01 0.02 -0.03 0.01 -0.00 0.00 0.15 -0.03 -0.06 19 6 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.04 0.02 20 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.06 0.04 21 6 0.00 0.03 0.03 -0.01 0.01 -0.00 -0.04 0.06 0.02 22 6 -0.00 -0.03 0.01 0.00 -0.00 0.00 0.02 -0.03 0.02 23 6 -0.01 0.02 0.02 0.01 0.00 0.02 -0.02 0.05 0.10 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 -0.01 0.01 0.04 25 6 0.00 0.00 -0.00 0.06 0.00 0.01 -0.00 0.00 0.01 26 6 -0.00 0.01 -0.00 -0.11 -0.01 -0.03 0.01 0.03 -0.01 27 6 -0.00 0.01 -0.01 -0.09 -0.00 -0.02 0.02 0.03 -0.03 28 6 -0.00 0.00 0.00 0.03 0.00 0.01 -0.00 0.00 0.01 29 6 0.00 -0.02 0.00 0.04 -0.00 0.01 -0.00 -0.04 -0.00 30 6 0.00 -0.02 0.01 0.03 -0.00 0.01 -0.01 -0.04 0.01 31 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.08 0.01 -0.01 0.00 -0.00 0.00 0.07 -0.00 0.02 34 1 0.76 -0.04 -0.55 -0.02 0.00 0.02 -0.12 0.01 0.10 35 1 -0.15 0.03 0.13 -0.01 -0.00 0.02 -0.52 -0.01 0.63 36 1 -0.07 0.03 0.06 0.03 0.00 0.01 0.25 0.05 0.13 37 1 0.01 0.04 0.04 -0.01 0.01 0.03 -0.11 0.10 0.15 38 1 0.01 0.01 0.01 0.63 0.06 0.15 -0.07 0.02 -0.00 39 1 0.02 0.00 -0.02 0.60 0.05 0.14 -0.06 -0.00 -0.07 40 1 0.00 -0.02 -0.02 -0.28 -0.03 -0.07 0.07 -0.03 -0.02 41 1 -0.01 -0.01 0.01 -0.28 -0.02 -0.06 0.05 -0.03 0.03 42 1 -0.08 -0.02 -0.03 0.02 0.00 -0.00 0.13 0.02 -0.04 43 1 0.00 0.02 -0.00 0.01 -0.00 -0.00 0.07 0.01 -0.02 58 59 60 A A A Frequencies -- 862.5840 866.0552 872.0504 Red. masses -- 1.4861 2.2155 1.6424 Frc consts -- 0.6515 0.9791 0.7359 IR Inten -- 27.3224 190.5985 26.8280 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.02 -0.00 -0.00 0.00 2 9 -0.00 0.00 0.00 0.01 0.01 0.03 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.03 -0.02 -0.02 0.00 0.00 0.00 4 8 -0.00 -0.02 -0.00 -0.02 -0.09 -0.01 0.00 0.01 0.00 5 1 0.00 -0.04 0.01 -0.01 -0.18 0.02 0.00 0.02 0.00 6 7 0.04 0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 8 7 0.04 -0.00 0.01 -0.03 -0.00 -0.02 0.00 0.00 0.00 9 7 0.00 -0.01 -0.00 -0.01 -0.03 -0.01 0.02 0.00 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 11 6 -0.02 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 12 6 -0.18 -0.01 -0.04 0.06 -0.01 0.02 -0.00 0.00 -0.00 13 6 0.02 0.00 -0.01 0.12 0.06 -0.01 -0.01 -0.00 0.00 14 6 -0.02 0.00 -0.00 -0.08 0.04 0.00 0.01 -0.00 -0.00 15 6 -0.00 0.01 -0.01 -0.06 0.06 -0.06 0.00 -0.01 0.01 16 6 -0.01 0.01 0.01 -0.04 0.04 -0.01 0.00 -0.00 0.00 17 6 0.02 -0.00 -0.02 0.04 -0.01 -0.05 -0.00 0.00 0.00 18 6 -0.02 -0.01 0.03 -0.07 -0.05 0.12 -0.00 0.00 -0.01 19 6 0.01 -0.01 0.00 0.02 -0.05 0.02 -0.00 0.00 -0.00 20 6 0.01 0.00 -0.00 0.05 0.02 -0.00 -0.00 -0.00 -0.00 21 6 0.00 0.02 0.02 -0.03 0.05 0.01 0.00 -0.01 -0.00 22 6 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.00 23 6 -0.00 0.01 0.01 -0.00 0.03 0.05 0.04 -0.01 0.01 24 6 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.08 -0.00 -0.02 25 6 0.00 0.00 0.00 0.01 0.00 0.01 0.12 0.01 0.03 26 6 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.04 -0.00 -0.01 27 6 0.00 0.01 -0.00 0.01 0.01 -0.01 -0.02 -0.00 -0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.01 0.02 29 6 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.11 -0.01 -0.03 30 6 -0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.10 -0.01 -0.02 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 32 1 0.12 -0.00 0.03 -0.04 0.02 0.00 0.00 -0.00 -0.00 33 1 0.92 0.01 0.21 -0.29 -0.02 -0.06 0.00 0.00 0.00 34 1 0.08 0.01 -0.04 0.18 0.04 -0.06 -0.01 -0.00 0.00 35 1 0.14 0.00 -0.13 0.57 -0.00 -0.48 -0.02 0.00 0.01 36 1 -0.02 0.02 0.03 0.24 0.04 0.12 -0.03 -0.00 -0.02 37 1 -0.01 0.02 0.02 -0.09 0.05 0.06 -0.12 -0.01 -0.03 38 1 -0.00 0.00 0.00 -0.02 0.01 0.00 0.16 0.01 0.04 39 1 -0.00 0.00 -0.01 -0.02 0.00 -0.03 0.18 0.02 0.05 40 1 0.01 -0.01 -0.00 0.07 -0.01 -0.00 0.71 0.06 0.17 41 1 0.01 -0.01 0.01 0.05 -0.01 0.02 0.55 0.05 0.13 42 1 0.03 0.00 -0.02 0.26 0.03 0.00 -0.02 -0.00 0.00 43 1 0.00 0.00 0.00 0.06 -0.04 -0.05 -0.01 0.00 0.00 61 62 63 A A A Frequencies -- 894.8204 896.4176 903.6357 Red. masses -- 3.0081 1.4391 2.1732 Frc consts -- 1.4191 0.6813 1.0455 IR Inten -- 245.7882 12.7008 26.3751 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.00 -0.09 0.00 -0.00 -0.01 0.01 -0.00 -0.03 2 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.03 3 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 4 8 0.01 0.02 0.01 0.00 0.00 0.00 0.02 0.11 0.01 5 1 -0.02 0.19 -0.03 -0.01 0.03 -0.00 0.05 -0.02 0.01 6 7 -0.01 -0.01 -0.03 0.03 -0.00 0.00 -0.00 0.00 0.02 7 7 -0.01 -0.01 -0.01 0.03 -0.00 0.01 0.00 0.03 -0.02 8 7 -0.03 0.01 0.02 0.00 0.00 0.01 0.02 -0.01 -0.01 9 7 0.01 -0.06 0.04 0.00 -0.01 0.01 -0.02 -0.04 -0.00 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.06 -0.01 0.00 -0.17 -0.01 -0.05 0.00 0.01 0.00 12 6 0.00 0.02 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.01 13 6 -0.09 -0.02 0.07 -0.01 0.00 0.01 -0.00 -0.07 -0.02 14 6 0.11 -0.03 -0.07 0.02 -0.00 -0.01 -0.02 -0.05 0.04 15 6 -0.03 0.00 0.02 -0.00 -0.00 0.00 0.04 -0.05 0.06 16 6 0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.04 -0.03 0.03 17 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.02 0.01 0.01 18 6 -0.03 -0.00 0.03 -0.00 0.00 0.00 -0.05 0.05 -0.02 19 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.01 20 6 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.04 -0.02 21 6 0.11 0.01 -0.05 0.02 0.00 -0.01 -0.14 -0.02 -0.09 22 6 -0.04 0.01 -0.02 -0.00 0.00 -0.00 0.06 0.01 0.01 23 6 -0.06 0.07 0.20 -0.01 0.01 0.03 -0.01 0.04 0.08 24 6 -0.04 0.02 0.12 -0.01 0.00 0.02 -0.01 0.01 0.05 25 6 -0.02 0.02 0.04 -0.00 0.00 0.01 -0.00 0.01 0.02 26 6 0.00 0.05 -0.03 0.00 0.01 -0.00 0.00 0.02 -0.01 27 6 0.02 0.06 -0.08 0.00 0.01 -0.01 0.01 0.02 -0.03 28 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.01 -0.09 -0.01 0.00 -0.01 -0.00 0.01 -0.04 -0.00 30 6 0.00 -0.06 0.02 0.00 -0.01 0.00 0.00 -0.03 0.01 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.30 -0.01 -0.09 0.93 0.04 0.24 -0.00 -0.03 -0.02 33 1 0.02 0.01 -0.03 -0.13 -0.00 -0.04 -0.01 0.00 0.02 34 1 -0.15 -0.01 0.08 -0.02 -0.00 0.01 -0.01 -0.03 0.03 35 1 0.19 -0.00 -0.18 0.02 0.00 -0.03 0.05 0.03 -0.14 36 1 -0.53 0.03 -0.27 -0.06 0.00 -0.04 0.87 -0.03 0.01 37 1 0.02 0.16 0.35 -0.00 0.02 0.06 -0.16 0.06 0.08 38 1 -0.02 0.05 0.01 -0.00 0.01 0.00 -0.01 0.02 0.00 39 1 0.01 0.00 -0.13 0.00 0.00 -0.02 -0.02 0.00 -0.06 40 1 0.02 -0.08 -0.09 0.00 -0.01 -0.01 0.01 -0.03 -0.04 41 1 0.00 -0.07 0.01 0.00 -0.01 0.00 -0.00 -0.03 0.00 42 1 -0.18 -0.00 0.10 -0.02 0.00 0.03 -0.16 -0.02 -0.14 43 1 -0.08 0.03 0.10 -0.02 -0.00 0.01 0.11 0.08 0.02 64 65 66 A A A Frequencies -- 925.4876 940.2395 972.7946 Red. masses -- 3.9468 4.4678 6.5388 Frc consts -- 1.9918 2.3272 3.6458 IR Inten -- 746.7853 83.5127 11.9530 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.03 0.02 0.01 -0.08 0.00 -0.00 -0.00 2 9 -0.04 -0.03 -0.05 -0.04 -0.03 -0.05 -0.01 -0.00 -0.01 3 9 0.03 0.03 0.03 0.01 0.01 0.01 0.00 0.00 0.00 4 8 -0.03 -0.10 0.00 -0.02 -0.07 -0.01 -0.00 -0.00 0.00 5 1 -0.06 -0.03 0.09 -0.03 -0.04 -0.01 0.01 -0.07 -0.00 6 7 0.01 -0.00 -0.02 0.00 0.00 -0.01 -0.08 0.37 0.26 7 7 -0.00 -0.07 0.04 -0.00 -0.05 0.03 0.05 -0.13 -0.19 8 7 -0.01 0.03 -0.00 0.01 0.02 -0.01 -0.02 -0.16 0.04 9 7 -0.02 -0.12 0.07 0.01 0.18 -0.07 -0.00 0.00 0.01 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 11 6 0.00 -0.00 0.01 0.00 0.00 0.01 0.07 0.11 -0.28 12 6 0.01 -0.02 -0.01 -0.00 -0.03 -0.01 -0.02 -0.14 0.17 13 6 0.01 0.19 -0.03 -0.01 0.13 -0.05 0.02 -0.01 0.06 14 6 -0.04 0.09 -0.14 -0.03 0.05 0.01 -0.04 0.02 -0.04 15 6 0.10 -0.10 0.10 0.07 -0.06 0.05 0.01 -0.01 0.01 16 6 0.07 -0.01 0.09 0.05 -0.08 0.07 0.01 -0.00 0.01 17 6 0.03 0.02 0.04 0.03 0.01 0.03 0.01 0.00 0.01 18 6 -0.04 0.07 -0.08 -0.05 0.10 -0.05 -0.01 0.01 -0.01 19 6 0.00 0.05 -0.01 0.00 0.06 -0.01 0.00 0.00 -0.00 20 6 -0.04 -0.08 -0.01 -0.01 -0.03 0.00 -0.00 -0.01 -0.00 21 6 0.00 0.01 -0.01 -0.00 -0.00 0.01 0.03 -0.01 -0.00 22 6 0.00 -0.02 -0.02 -0.00 0.00 0.01 -0.01 0.00 -0.01 23 6 0.03 0.13 -0.12 -0.06 -0.21 0.28 -0.00 -0.00 0.01 24 6 -0.03 0.04 0.11 0.03 -0.02 -0.12 -0.00 0.00 0.01 25 6 -0.01 0.02 0.05 0.01 -0.02 -0.06 -0.00 0.00 0.00 26 6 0.00 0.04 -0.02 -0.00 -0.05 0.02 0.00 0.00 -0.00 27 6 0.01 0.06 -0.06 -0.00 -0.06 0.06 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.00 -0.02 0.00 -0.00 0.00 29 6 0.01 -0.08 -0.01 -0.01 0.08 0.01 0.00 -0.00 -0.00 30 6 0.00 -0.04 0.01 0.00 0.03 -0.01 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 0.08 0.04 -0.04 0.06 0.03 0.14 -0.16 -0.41 33 1 0.01 -0.04 -0.05 0.02 -0.04 -0.02 0.04 -0.44 -0.29 34 1 0.05 -0.01 0.09 0.05 -0.08 0.07 0.02 -0.00 0.02 35 1 -0.18 0.03 0.03 -0.07 0.09 -0.04 -0.02 0.01 0.00 36 1 0.11 0.00 0.05 0.03 -0.01 0.07 -0.12 -0.01 -0.03 37 1 0.04 0.04 -0.26 -0.14 -0.02 0.55 0.01 -0.00 0.01 38 1 0.01 0.05 -0.04 -0.01 -0.06 0.08 -0.00 0.00 -0.00 39 1 0.04 0.02 -0.09 -0.07 -0.02 0.08 0.01 0.00 -0.00 40 1 0.03 -0.08 -0.07 -0.03 0.07 0.05 0.00 -0.00 -0.00 41 1 -0.00 -0.04 0.02 -0.00 0.04 -0.01 -0.00 -0.00 -0.00 42 1 0.46 0.04 0.31 0.34 0.02 0.21 0.04 -0.01 -0.05 43 1 -0.38 -0.30 -0.14 -0.27 -0.23 -0.16 -0.05 0.03 0.15 67 68 69 A A A Frequencies -- 978.4337 995.4045 999.1440 Red. masses -- 1.3419 3.0591 1.3310 Frc consts -- 0.7569 1.7858 0.7828 IR Inten -- 0.9824 288.3244 0.2262 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 0.02 0.01 0.03 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 0.01 -0.06 -0.01 -0.00 0.00 0.00 5 1 0.00 -0.00 -0.00 -0.12 0.56 0.03 0.00 -0.01 -0.00 6 7 0.00 -0.00 -0.00 -0.00 0.05 0.01 0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.12 0.03 0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.04 0.03 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 10 7 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 0.01 0.01 -0.03 -0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.18 0.08 -0.07 0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.25 -0.03 0.13 -0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 -0.03 0.04 -0.03 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.04 -0.00 -0.06 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 0.01 -0.04 0.04 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.05 0.01 -0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.11 0.02 -0.01 0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.03 -0.00 0.02 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.01 0.01 0.02 -0.03 0.00 -0.00 0.00 24 6 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 25 6 -0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.03 0.00 0.01 26 6 0.11 0.01 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 27 6 -0.12 -0.01 -0.03 -0.00 -0.01 0.01 -0.00 -0.00 0.00 28 6 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 29 6 0.01 0.00 0.00 0.00 0.01 0.00 0.11 0.01 0.02 30 6 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.12 -0.01 -0.03 31 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 32 1 -0.00 0.00 0.00 -0.03 0.09 0.00 0.00 -0.00 -0.00 33 1 0.00 0.00 0.00 0.04 -0.03 -0.03 -0.00 0.00 0.00 34 1 0.00 -0.00 0.00 -0.12 -0.00 -0.11 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.11 -0.02 -0.04 -0.00 0.00 0.00 36 1 0.01 0.00 0.00 0.37 0.01 0.06 -0.01 -0.00 -0.00 37 1 -0.03 -0.01 -0.01 -0.01 0.01 -0.05 -0.01 -0.00 -0.00 38 1 -0.64 -0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 0.00 39 1 0.71 0.06 0.17 -0.00 -0.01 0.01 -0.03 -0.01 -0.01 40 1 -0.01 -0.00 -0.00 -0.02 0.01 0.00 -0.62 -0.05 -0.15 41 1 0.02 -0.00 0.00 0.02 0.00 0.00 0.72 0.05 0.17 42 1 0.00 -0.00 0.00 0.10 -0.04 0.30 -0.00 0.00 -0.00 43 1 -0.00 -0.00 -0.00 -0.27 -0.23 -0.26 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 1021.6342 1025.7111 1033.1976 Red. masses -- 3.5829 4.1858 2.9526 Frc consts -- 2.2033 2.5946 1.8570 IR Inten -- 386.2092 1092.2955 5.1890 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 -0.00 -0.00 2 9 -0.01 -0.01 -0.01 0.03 0.03 0.03 0.00 0.00 0.00 3 9 -0.02 -0.02 -0.02 0.04 0.04 0.03 0.00 0.00 0.00 4 8 -0.01 0.11 -0.00 0.00 0.09 0.00 0.00 0.01 0.00 5 1 0.08 -0.23 -0.11 0.05 -0.15 0.10 0.01 -0.02 0.01 6 7 0.00 0.03 -0.00 0.00 0.03 -0.01 0.00 0.00 -0.00 7 7 -0.01 -0.14 0.05 -0.01 -0.15 0.05 -0.00 -0.03 0.01 8 7 0.03 0.05 -0.01 0.01 0.05 -0.01 -0.00 0.01 0.00 9 7 0.01 -0.08 -0.03 0.00 -0.01 -0.02 -0.00 -0.02 0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 11 6 0.01 0.00 -0.02 0.01 -0.00 -0.03 0.00 -0.00 -0.01 12 6 -0.01 0.03 0.00 -0.01 0.06 0.01 -0.00 0.02 0.00 13 6 0.04 0.07 -0.07 0.04 0.04 -0.05 0.01 -0.01 0.00 14 6 -0.14 -0.14 0.23 -0.10 -0.10 0.03 -0.01 -0.00 -0.03 15 6 -0.01 0.07 -0.08 0.07 -0.14 0.06 0.01 -0.02 0.01 16 6 0.02 -0.12 0.04 -0.06 0.26 -0.06 -0.00 0.03 -0.00 17 6 0.02 0.00 0.02 -0.05 -0.00 -0.05 -0.00 -0.00 -0.00 18 6 -0.01 0.09 -0.03 0.07 -0.21 0.06 0.00 -0.02 0.00 19 6 0.01 -0.03 0.01 -0.02 0.11 -0.03 -0.00 0.01 -0.00 20 6 0.02 0.06 0.03 -0.07 -0.11 -0.05 -0.01 -0.01 -0.01 21 6 0.08 -0.07 -0.05 0.02 0.00 0.02 -0.00 0.00 0.00 22 6 -0.01 0.09 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.01 23 6 0.00 0.06 -0.02 -0.01 -0.03 0.05 -0.00 0.03 0.01 24 6 -0.00 -0.03 0.01 0.00 0.02 -0.01 -0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.03 26 6 -0.00 0.01 -0.00 0.00 -0.03 0.01 -0.01 0.20 -0.05 27 6 0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.18 0.09 28 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.03 29 6 -0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 0.20 -0.05 30 6 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.18 0.09 31 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 32 1 -0.04 0.16 0.05 -0.03 0.17 0.05 -0.00 0.03 0.01 33 1 -0.01 0.06 0.03 -0.02 0.10 0.05 -0.01 0.03 0.02 34 1 0.13 -0.12 0.13 -0.11 0.27 -0.38 -0.01 0.03 -0.03 35 1 -0.01 0.22 0.07 -0.12 -0.52 0.02 -0.01 -0.05 -0.01 36 1 -0.25 -0.02 -0.58 -0.04 0.02 -0.18 0.01 0.00 0.00 37 1 0.03 0.08 -0.00 -0.03 0.01 0.12 -0.01 0.06 0.04 38 1 0.00 0.01 -0.01 -0.02 -0.04 0.07 0.06 0.25 -0.36 39 1 0.00 -0.02 -0.01 -0.01 0.06 0.02 0.06 -0.43 -0.10 40 1 0.00 0.01 0.01 -0.01 -0.04 0.03 0.07 0.27 -0.35 41 1 0.00 -0.02 -0.01 -0.01 0.06 0.02 0.05 -0.45 -0.11 42 1 0.17 0.01 0.13 0.06 0.02 0.10 -0.02 0.00 -0.01 43 1 0.08 -0.16 -0.29 0.03 -0.13 -0.19 0.01 0.01 0.01 73 74 75 A A A Frequencies -- 1035.3077 1092.0074 1148.5343 Red. masses -- 3.9867 2.3509 1.4015 Frc consts -- 2.5177 1.6517 1.0893 IR Inten -- 70.7675 43.7737 10.6358 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 2 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.02 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 5 1 -0.02 0.08 0.01 -0.01 0.03 0.01 0.00 -0.01 0.00 6 7 -0.01 -0.06 0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.01 0.30 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.01 -0.05 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 9 7 0.01 -0.04 -0.02 -0.01 -0.13 0.05 0.00 0.03 -0.01 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.02 0.04 0.09 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.02 -0.27 -0.03 0.00 0.01 0.00 -0.00 0.00 0.00 13 6 -0.03 0.13 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 14 6 -0.02 -0.06 0.14 0.01 0.01 -0.07 -0.00 0.01 0.01 15 6 0.02 -0.03 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.03 0.06 -0.02 0.00 0.01 0.00 -0.00 0.00 -0.00 17 6 -0.02 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.03 -0.06 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.01 0.03 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 -0.02 -0.02 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.04 -0.04 -0.03 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.01 0.05 -0.00 -0.02 0.05 0.07 0.01 -0.02 -0.02 23 6 -0.00 0.02 0.01 0.01 0.13 -0.03 0.00 -0.01 -0.01 24 6 -0.00 -0.01 0.00 0.02 -0.09 -0.08 -0.00 -0.01 0.01 25 6 0.00 -0.00 -0.00 0.04 -0.08 -0.15 -0.01 -0.04 0.06 26 6 -0.00 0.01 -0.00 0.00 -0.03 0.01 -0.02 0.06 0.05 27 6 -0.00 -0.02 0.01 -0.01 -0.02 0.04 0.02 0.02 -0.08 28 6 0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.05 0.02 29 6 -0.00 0.02 -0.00 -0.02 0.08 0.05 -0.02 0.04 0.05 30 6 -0.00 -0.01 0.01 0.01 0.05 -0.04 0.02 0.00 -0.07 31 6 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 -0.00 32 1 0.01 -0.31 -0.07 0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 1 0.05 -0.43 -0.23 -0.00 0.01 0.00 -0.00 0.00 0.00 34 1 -0.04 0.06 -0.14 -0.00 0.01 0.01 -0.01 0.00 -0.02 35 1 -0.04 -0.13 0.03 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 36 1 -0.06 -0.01 -0.34 0.01 -0.02 0.01 -0.01 0.00 0.02 37 1 -0.00 0.05 0.05 -0.15 0.59 0.55 -0.01 -0.00 -0.00 38 1 0.00 0.02 -0.02 -0.09 -0.09 0.30 -0.08 0.02 0.35 39 1 0.01 -0.04 -0.01 -0.00 -0.03 0.05 0.10 -0.28 -0.34 40 1 0.01 0.02 -0.02 -0.06 0.05 0.23 -0.12 -0.04 0.51 41 1 0.00 -0.04 -0.01 -0.02 0.16 0.03 0.13 -0.41 -0.41 42 1 0.25 0.03 0.26 -0.02 0.00 -0.02 0.01 -0.00 -0.01 43 1 -0.25 -0.16 -0.07 -0.02 0.02 0.05 -0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 1161.4456 1166.6832 1169.0381 Red. masses -- 2.2541 1.9393 2.3004 Frc consts -- 1.7915 1.5553 1.8523 IR Inten -- 63.1927 63.9136 248.4048 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 3 9 0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.05 4 8 0.00 -0.07 -0.01 0.00 -0.01 -0.00 -0.00 0.02 0.00 5 1 -0.05 0.17 0.03 -0.01 0.02 0.00 0.02 -0.09 0.05 6 7 0.00 0.00 -0.03 0.01 -0.12 -0.01 0.00 -0.00 0.00 7 7 0.00 0.03 -0.03 0.01 0.00 -0.03 -0.00 -0.00 0.00 8 7 -0.01 -0.10 0.08 0.01 -0.03 -0.05 -0.00 0.01 -0.01 9 7 0.01 -0.03 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.01 -0.03 -0.01 0.02 0.19 -0.10 -0.00 0.01 -0.00 12 6 -0.01 0.14 0.01 -0.02 -0.09 0.08 0.00 -0.02 0.00 13 6 -0.02 -0.04 -0.03 -0.01 -0.00 0.04 0.01 0.01 0.01 14 6 -0.03 0.15 0.13 0.00 0.03 0.01 -0.02 -0.04 -0.04 15 6 0.04 -0.01 0.02 0.00 0.00 0.00 0.04 -0.01 0.05 16 6 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.03 -0.05 -0.03 17 6 0.01 0.02 0.01 0.00 0.00 0.00 0.05 0.04 0.06 18 6 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.05 -0.01 -0.06 19 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.04 0.01 20 6 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.17 0.12 0.17 21 6 0.02 -0.08 -0.05 0.01 -0.01 -0.01 0.00 0.01 -0.00 22 6 -0.00 0.06 -0.01 -0.00 0.01 -0.00 0.00 0.01 -0.01 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 24 6 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 25 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 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 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.00 0.01 -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 -0.12 -0.06 -0.05 0.65 0.09 -0.00 0.02 0.01 33 1 -0.03 0.21 0.10 -0.14 0.24 0.63 -0.00 -0.02 0.00 34 1 -0.16 0.01 -0.27 -0.02 0.00 -0.03 -0.37 -0.03 -0.53 35 1 -0.03 -0.11 -0.02 0.01 0.01 0.01 -0.25 -0.53 -0.26 36 1 0.01 -0.06 -0.28 -0.00 -0.01 -0.04 -0.04 -0.01 0.19 37 1 -0.01 0.02 0.04 -0.00 0.01 0.01 0.01 -0.01 -0.04 38 1 0.00 0.00 -0.02 0.00 0.00 -0.00 0.01 0.00 -0.04 39 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.02 0.02 40 1 0.01 -0.00 -0.04 0.00 -0.00 -0.01 0.00 -0.00 -0.00 41 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 42 1 0.42 -0.08 -0.51 0.00 0.00 0.01 0.01 0.01 0.05 43 1 -0.26 0.08 0.25 -0.04 0.03 0.10 0.03 0.01 -0.01 79 80 81 A A A Frequencies -- 1207.8761 1210.7772 1229.9562 Red. masses -- 1.4205 1.7937 2.4667 Frc consts -- 1.2210 1.5492 2.1986 IR Inten -- 4.8190 14.6406 106.0224 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 -0.01 -0.01 2 9 0.00 0.00 0.00 0.03 0.02 0.03 0.01 0.01 0.01 3 9 0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 5 1 -0.00 0.01 -0.00 -0.02 0.16 -0.05 0.01 -0.02 0.01 6 7 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 7 7 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.01 0.00 8 7 -0.00 0.00 -0.00 -0.01 -0.04 0.02 -0.00 -0.03 0.01 9 7 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 10 7 -0.01 0.02 0.05 0.00 -0.00 -0.00 0.02 -0.03 -0.08 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 12 6 0.00 0.00 -0.00 -0.00 0.03 0.01 -0.00 0.01 0.01 13 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.02 -0.00 14 6 0.00 -0.00 -0.01 0.01 -0.04 0.01 -0.00 -0.04 -0.03 15 6 -0.00 -0.00 -0.00 -0.05 -0.04 -0.06 0.02 -0.01 0.03 16 6 0.00 0.00 -0.00 0.00 0.03 -0.01 -0.00 -0.01 -0.00 17 6 -0.00 -0.00 -0.00 -0.06 -0.04 -0.07 -0.02 -0.03 -0.02 18 6 -0.00 0.00 -0.00 -0.07 0.01 -0.08 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 0.06 0.09 0.05 -0.02 0.01 -0.02 20 6 0.00 -0.00 0.00 0.07 -0.07 0.09 0.00 0.03 -0.00 21 6 -0.00 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.02 0.01 22 6 -0.00 0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.02 0.03 23 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.02 0.05 0.06 24 6 0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.00 0.01 0.02 25 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.02 -0.02 -0.08 26 6 0.00 0.04 -0.03 0.00 -0.00 0.00 0.03 -0.07 -0.08 27 6 -0.01 0.03 0.02 -0.00 -0.00 0.00 -0.02 0.02 0.08 28 6 0.04 -0.05 -0.14 -0.00 0.00 0.01 -0.06 0.08 0.22 29 6 -0.00 -0.03 0.02 -0.00 0.00 0.00 -0.02 0.03 0.08 30 6 -0.00 -0.05 0.02 0.00 0.00 -0.00 0.02 -0.01 -0.10 31 6 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.03 32 1 0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.01 -0.06 -0.03 33 1 -0.00 0.00 0.00 -0.03 0.08 0.08 -0.02 0.07 0.09 34 1 0.02 0.00 0.03 0.44 -0.00 0.64 -0.05 -0.01 -0.07 35 1 -0.00 0.00 -0.00 -0.24 -0.36 -0.19 0.09 0.20 0.07 36 1 -0.00 -0.01 0.02 -0.00 0.01 -0.01 0.02 0.03 -0.09 37 1 -0.02 0.07 0.09 0.01 -0.03 -0.04 0.08 -0.22 -0.29 38 1 0.07 0.09 -0.34 0.00 -0.00 0.01 0.11 -0.02 -0.48 39 1 -0.14 0.51 0.40 0.00 -0.02 -0.01 -0.06 0.14 0.19 40 1 -0.11 -0.12 0.51 0.00 0.00 -0.00 -0.04 0.02 0.18 41 1 0.05 -0.26 -0.14 0.00 -0.00 -0.01 0.12 -0.34 -0.38 42 1 -0.00 0.00 0.00 0.18 -0.02 -0.11 0.10 -0.00 -0.04 43 1 -0.00 0.00 0.00 -0.10 0.00 0.07 -0.10 -0.01 0.05 82 83 84 A A A Frequencies -- 1232.8029 1237.2747 1242.0457 Red. masses -- 2.6715 1.6488 2.5897 Frc consts -- 2.3921 1.4871 2.3538 IR Inten -- 71.7874 63.2821 138.4184 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 0.01 0.01 2 9 0.06 0.06 0.07 -0.01 -0.01 -0.02 0.01 0.01 0.01 3 9 -0.02 -0.02 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 4 8 -0.01 0.02 0.00 0.00 0.01 0.00 -0.00 -0.03 -0.00 5 1 0.03 -0.14 0.02 -0.00 0.02 0.00 -0.00 -0.02 -0.01 6 7 0.01 0.02 -0.02 0.01 0.09 -0.07 -0.00 0.05 -0.00 7 7 -0.00 0.01 0.01 -0.02 0.02 0.08 -0.01 -0.03 0.05 8 7 -0.00 -0.03 -0.00 0.02 -0.05 -0.09 0.03 0.06 -0.09 9 7 0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.06 -0.04 10 7 -0.01 0.01 0.02 -0.00 0.00 0.01 0.01 -0.01 -0.03 11 6 0.00 -0.01 -0.01 0.01 -0.04 -0.02 -0.00 -0.02 0.01 12 6 -0.00 0.01 0.01 -0.01 -0.04 0.02 0.00 -0.07 -0.01 13 6 -0.00 0.03 -0.00 -0.01 0.04 0.05 -0.01 -0.03 0.04 14 6 -0.02 -0.04 -0.03 0.01 -0.05 -0.01 -0.01 0.12 0.04 15 6 0.11 -0.04 0.12 -0.02 0.01 -0.02 0.01 -0.00 0.01 16 6 -0.03 -0.05 -0.03 0.01 0.01 0.01 -0.01 -0.00 -0.02 17 6 -0.12 -0.15 -0.14 0.03 0.03 0.03 -0.03 -0.03 -0.03 18 6 -0.03 -0.03 -0.03 0.01 0.00 0.01 -0.01 0.00 -0.02 19 6 -0.05 0.07 -0.05 0.00 -0.02 0.00 0.01 0.03 0.01 20 6 0.07 0.07 0.06 -0.02 0.00 -0.02 0.02 -0.03 0.02 21 6 -0.00 0.00 0.01 -0.00 0.02 0.01 -0.00 -0.09 0.00 22 6 0.00 0.01 -0.01 -0.00 -0.03 0.01 0.01 0.14 -0.02 23 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.02 -0.08 -0.05 24 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.02 -0.06 25 6 -0.00 0.00 0.02 0.00 -0.01 -0.02 -0.03 0.08 0.12 26 6 -0.01 0.02 0.02 -0.00 0.01 0.01 0.01 -0.03 -0.01 27 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.02 -0.01 28 6 0.02 -0.02 -0.06 0.01 -0.01 -0.03 -0.03 0.04 0.10 29 6 0.01 -0.01 -0.02 0.00 0.01 -0.00 0.00 -0.04 0.00 30 6 -0.01 0.00 0.03 -0.00 -0.00 0.01 0.00 0.01 -0.00 31 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 32 1 0.02 -0.13 -0.06 0.09 -0.57 -0.25 0.02 -0.20 -0.06 33 1 -0.04 0.11 0.16 -0.14 0.35 0.60 -0.02 0.03 0.14 34 1 -0.06 -0.06 -0.08 -0.02 0.01 -0.02 0.06 -0.01 0.08 35 1 0.26 0.73 0.23 -0.01 -0.08 -0.02 -0.04 -0.04 -0.02 36 1 -0.02 -0.01 0.10 0.02 0.03 -0.07 -0.07 -0.13 0.27 37 1 -0.01 0.04 0.04 0.02 -0.04 -0.06 -0.11 0.28 0.43 38 1 -0.03 0.00 0.14 -0.02 -0.00 0.08 0.05 0.01 -0.27 39 1 0.02 -0.05 -0.06 0.00 -0.01 -0.01 0.01 -0.01 -0.04 40 1 0.01 -0.00 -0.05 -0.01 -0.00 0.03 0.06 -0.00 -0.23 41 1 -0.04 0.11 0.11 -0.02 0.06 0.05 0.08 -0.29 -0.24 42 1 0.14 0.00 -0.05 0.06 0.02 0.04 -0.25 0.02 0.13 43 1 -0.11 -0.01 0.05 -0.06 -0.02 0.05 0.21 0.04 -0.08 85 86 87 A A A Frequencies -- 1258.7081 1267.0632 1300.4767 Red. masses -- 2.5691 4.0720 1.5538 Frc consts -- 2.3982 3.8518 1.5483 IR Inten -- 31.2682 269.0559 73.9171 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.01 0.00 2 9 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.04 -0.00 0.03 0.03 0.01 0.07 -0.03 0.00 5 1 -0.00 -0.04 -0.02 -0.06 0.42 0.03 -0.13 0.82 0.05 6 7 -0.01 0.02 0.02 0.00 -0.02 -0.00 -0.01 0.01 0.02 7 7 -0.01 -0.03 0.03 0.01 0.02 -0.03 -0.00 -0.02 0.01 8 7 0.02 0.08 -0.08 -0.02 -0.05 0.04 0.01 0.04 -0.06 9 7 0.01 -0.05 -0.02 0.04 -0.16 -0.13 -0.00 0.01 0.01 10 7 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.02 0.00 0.01 -0.00 -0.01 -0.01 0.02 12 6 0.01 -0.06 -0.02 -0.00 0.04 0.01 0.00 -0.02 -0.01 13 6 -0.01 -0.05 0.03 0.03 0.02 -0.02 0.02 -0.03 0.03 14 6 -0.01 0.17 0.04 -0.02 -0.15 -0.12 -0.13 -0.00 -0.03 15 6 0.03 -0.00 0.03 -0.03 -0.00 -0.03 0.01 -0.02 0.01 16 6 -0.02 -0.00 -0.02 0.02 0.00 0.02 0.01 -0.01 0.02 17 6 -0.03 -0.04 -0.04 0.03 0.04 0.03 -0.01 -0.00 -0.01 18 6 -0.01 0.00 -0.02 0.01 -0.01 0.01 -0.02 -0.02 -0.02 19 6 0.01 0.04 0.01 -0.01 -0.04 -0.01 0.01 0.01 0.01 20 6 0.02 -0.04 0.03 -0.02 0.05 -0.02 0.01 0.03 0.01 21 6 0.01 -0.07 -0.02 -0.05 -0.05 0.15 0.01 0.03 0.03 22 6 -0.01 0.08 0.02 -0.03 0.22 0.11 -0.01 -0.07 0.01 23 6 -0.03 0.06 0.10 -0.01 -0.07 0.04 0.00 -0.02 -0.02 24 6 -0.02 0.06 0.06 0.01 0.19 -0.07 0.00 0.01 -0.02 25 6 0.04 -0.04 -0.14 -0.01 0.11 -0.02 -0.00 0.01 0.01 26 6 -0.01 0.01 0.02 -0.01 -0.02 0.07 0.00 -0.00 -0.00 27 6 -0.00 -0.02 0.02 0.01 -0.03 -0.03 -0.00 0.00 -0.00 28 6 0.01 -0.00 -0.05 0.01 0.03 -0.05 -0.00 -0.00 0.00 29 6 -0.01 0.04 0.02 -0.00 -0.03 0.02 0.00 -0.00 -0.00 30 6 0.01 -0.03 -0.02 0.00 -0.05 0.01 -0.00 0.00 0.00 31 6 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 32 1 -0.00 -0.04 0.01 -0.01 0.08 0.03 -0.02 0.06 0.06 33 1 0.02 -0.06 -0.02 0.00 0.00 -0.04 0.01 -0.04 -0.03 34 1 0.02 -0.01 0.02 -0.02 0.00 -0.00 -0.05 -0.01 -0.05 35 1 -0.04 -0.06 -0.04 0.05 0.12 0.07 0.02 0.10 0.03 36 1 0.00 -0.06 -0.12 -0.05 -0.07 0.35 0.11 0.09 -0.44 37 1 0.14 -0.43 -0.55 0.06 -0.29 -0.23 -0.02 0.05 0.08 38 1 -0.05 -0.05 0.30 -0.07 -0.07 0.36 -0.00 -0.00 -0.00 39 1 -0.01 -0.00 0.04 0.02 -0.07 -0.06 -0.00 0.01 0.00 40 1 -0.06 0.00 0.23 0.01 -0.02 -0.05 0.01 0.00 -0.03 41 1 -0.03 0.13 0.11 0.04 -0.19 -0.10 0.01 -0.03 -0.02 42 1 -0.27 0.01 0.09 0.15 0.00 -0.07 -0.03 -0.00 -0.07 43 1 0.22 0.07 -0.06 -0.14 -0.05 0.05 0.09 0.04 0.03 88 89 90 A A A Frequencies -- 1315.5010 1321.4749 1328.4518 Red. masses -- 2.8269 1.8282 3.2189 Frc consts -- 2.8823 1.8810 3.3470 IR Inten -- 26.6189 47.1271 738.7156 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 2 9 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 4 8 -0.02 0.01 0.00 0.03 -0.01 -0.01 0.00 0.00 -0.01 5 1 0.04 -0.23 -0.01 -0.07 0.43 0.01 -0.00 0.01 0.01 6 7 0.01 0.17 -0.06 0.00 0.03 -0.02 0.01 0.02 -0.02 7 7 0.04 -0.02 -0.18 0.01 -0.00 -0.03 0.01 0.01 -0.02 8 7 0.02 -0.03 -0.08 0.00 -0.01 -0.01 0.00 -0.02 0.02 9 7 0.01 -0.00 -0.02 -0.00 0.02 -0.00 -0.06 -0.03 0.24 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.05 -0.16 0.21 -0.01 -0.03 0.03 -0.00 -0.01 0.01 12 6 -0.01 -0.03 0.04 -0.00 -0.00 0.01 -0.01 0.00 0.02 13 6 -0.01 0.01 0.04 0.02 0.00 0.00 -0.02 0.01 0.00 14 6 0.04 0.00 -0.01 -0.07 -0.04 0.04 -0.01 -0.02 0.06 15 6 0.00 0.01 0.00 -0.01 -0.05 -0.02 -0.01 -0.00 -0.01 16 6 -0.01 -0.00 -0.01 0.02 0.01 0.03 0.00 -0.01 0.01 17 6 0.00 -0.00 0.00 0.00 0.03 0.00 -0.00 0.03 -0.01 18 6 0.00 0.01 0.00 0.01 -0.02 0.01 -0.01 -0.02 -0.01 19 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 20 6 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.00 0.03 0.00 21 6 -0.01 0.01 0.02 0.02 -0.04 -0.05 0.02 -0.00 -0.07 22 6 -0.01 -0.01 0.03 0.03 0.08 -0.10 0.05 -0.05 -0.19 23 6 0.00 -0.00 -0.01 -0.01 0.05 0.04 0.01 -0.08 -0.02 24 6 0.00 0.00 -0.01 -0.01 -0.07 0.05 -0.00 0.19 -0.00 25 6 -0.00 0.02 0.01 0.01 -0.10 0.01 0.02 0.08 -0.12 26 6 -0.00 -0.00 0.01 0.01 0.02 -0.03 0.01 -0.01 -0.05 27 6 0.00 -0.00 -0.01 -0.01 0.04 0.02 -0.00 -0.03 0.02 28 6 0.00 0.01 -0.00 -0.00 -0.03 0.02 -0.00 -0.05 0.02 29 6 -0.00 -0.01 0.00 0.01 0.03 -0.03 -0.01 0.02 0.03 30 6 -0.00 -0.00 0.00 -0.00 0.03 -0.00 -0.00 -0.01 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.15 0.56 0.55 -0.02 0.07 0.08 -0.01 0.05 0.04 33 1 -0.05 0.09 0.24 -0.02 0.04 0.08 -0.01 0.01 0.05 34 1 0.00 -0.00 0.00 0.02 0.01 0.03 0.01 -0.01 0.02 35 1 -0.01 -0.03 -0.02 0.04 0.08 0.05 -0.00 0.04 0.04 36 1 0.04 0.03 -0.16 -0.18 -0.13 0.74 -0.06 -0.04 0.25 37 1 -0.00 0.01 0.01 0.02 -0.04 -0.08 -0.04 0.03 0.14 38 1 -0.00 -0.00 0.00 0.04 0.05 -0.18 -0.12 -0.12 0.56 39 1 0.00 -0.00 -0.01 0.02 -0.05 -0.05 -0.08 0.26 0.26 40 1 0.01 -0.00 -0.02 -0.03 -0.00 0.13 0.04 0.06 -0.21 41 1 0.00 -0.02 -0.01 -0.04 0.18 0.12 0.07 -0.28 -0.20 42 1 0.03 0.00 0.01 -0.01 0.01 -0.01 0.09 -0.02 0.00 43 1 -0.16 0.03 0.18 0.01 -0.03 -0.02 0.14 -0.01 -0.14 91 92 93 A A A Frequencies -- 1341.1154 1355.1505 1361.3710 Red. masses -- 2.9639 4.6583 2.5745 Frc consts -- 3.1409 5.0403 2.8112 IR Inten -- 7.9642 17.2068 72.3963 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 -0.01 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 4 8 0.00 -0.00 -0.00 -0.03 0.02 -0.01 -0.00 -0.01 0.00 5 1 -0.01 0.05 0.01 0.05 -0.36 -0.03 0.00 -0.04 0.00 6 7 0.00 0.01 -0.01 -0.03 -0.03 0.10 0.03 0.03 -0.13 7 7 0.00 0.00 -0.01 -0.01 -0.04 0.03 0.01 0.05 -0.03 8 7 0.00 -0.01 0.01 0.02 0.06 -0.12 -0.02 -0.05 0.15 9 7 -0.02 0.01 0.08 0.00 -0.00 -0.01 0.01 -0.02 -0.02 10 7 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 0.03 0.02 0.01 -0.04 -0.03 12 6 -0.00 -0.00 0.01 0.02 0.01 -0.09 -0.03 -0.02 0.11 13 6 -0.00 0.00 -0.00 0.01 -0.02 0.03 -0.02 0.00 -0.05 14 6 -0.01 -0.00 0.03 0.07 0.03 0.03 -0.00 0.07 -0.03 15 6 -0.00 -0.01 -0.00 -0.04 -0.22 -0.02 -0.00 -0.07 0.01 16 6 0.01 -0.00 0.01 0.09 -0.05 0.11 0.03 -0.03 0.05 17 6 -0.00 0.01 -0.01 -0.09 0.24 -0.10 -0.04 0.08 -0.05 18 6 -0.00 -0.01 -0.00 -0.03 -0.18 -0.03 -0.02 -0.07 -0.02 19 6 0.00 -0.00 0.01 0.09 -0.03 0.11 0.05 -0.01 0.06 20 6 -0.00 0.01 -0.00 -0.04 0.25 -0.07 -0.01 0.09 -0.02 21 6 0.01 0.00 -0.04 -0.01 -0.01 -0.00 -0.01 -0.01 0.03 22 6 0.02 -0.03 -0.06 -0.00 0.00 0.01 -0.01 -0.00 0.03 23 6 0.01 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.02 0.00 24 6 0.00 0.02 -0.00 0.00 -0.01 -0.00 0.00 0.05 -0.02 25 6 0.00 0.10 -0.04 -0.00 0.00 0.00 -0.00 -0.06 0.03 26 6 -0.02 -0.05 0.12 -0.00 0.00 0.00 0.00 0.00 -0.02 27 6 0.01 -0.10 -0.02 0.00 -0.00 -0.00 -0.01 0.04 0.03 28 6 -0.00 0.28 -0.09 0.00 -0.00 -0.00 -0.00 -0.02 0.01 29 6 -0.02 -0.05 0.08 -0.00 -0.00 0.00 0.01 0.01 -0.04 30 6 0.03 -0.13 -0.08 -0.00 0.00 0.00 -0.00 0.02 0.01 31 6 0.00 -0.03 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 0.01 0.01 0.01 -0.03 -0.00 -0.00 0.03 -0.01 33 1 -0.01 0.01 0.02 0.03 -0.01 -0.13 -0.03 -0.03 0.13 34 1 0.00 -0.00 0.00 0.12 -0.06 0.13 0.01 -0.03 0.01 35 1 0.00 0.02 0.01 0.06 0.04 0.07 0.00 0.00 0.01 36 1 -0.03 -0.01 0.12 0.03 -0.01 -0.05 0.08 0.03 -0.27 37 1 -0.03 0.09 0.13 0.00 -0.00 -0.01 -0.00 -0.01 0.01 38 1 0.08 0.03 -0.38 -0.00 -0.00 0.01 0.03 0.02 -0.12 39 1 0.09 -0.39 -0.24 -0.00 0.01 0.00 0.03 -0.10 -0.09 40 1 -0.11 -0.13 0.50 0.00 0.00 -0.02 -0.03 -0.02 0.13 41 1 -0.08 0.26 0.24 0.00 -0.01 -0.01 -0.02 0.07 0.06 42 1 0.02 -0.00 0.01 0.06 -0.00 -0.17 -0.17 -0.00 0.27 43 1 0.06 -0.01 -0.06 -0.45 0.08 0.48 0.53 -0.07 -0.55 94 95 96 A A A Frequencies -- 1364.7970 1379.3302 1409.9525 Red. masses -- 2.8462 1.4548 3.3082 Frc consts -- 3.1236 1.6308 3.8748 IR Inten -- 699.5149 28.5351 3.7493 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 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 0.00 0.00 0.01 -0.00 5 1 0.03 -0.16 0.00 0.01 -0.08 -0.00 0.00 0.01 -0.01 6 7 -0.01 -0.02 0.05 -0.01 -0.01 0.02 0.03 0.03 -0.13 7 7 -0.00 -0.01 0.01 -0.00 0.01 0.01 -0.04 0.08 0.14 8 7 0.02 0.01 -0.07 0.03 0.00 -0.05 0.00 0.13 -0.04 9 7 -0.01 -0.08 0.07 0.01 0.02 -0.02 -0.00 0.00 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.05 -0.16 -0.16 12 6 0.01 0.02 -0.04 -0.00 0.01 0.00 -0.05 -0.08 0.21 13 6 -0.04 0.01 0.05 -0.13 0.01 0.10 0.01 -0.03 0.00 14 6 0.04 -0.03 -0.02 0.01 -0.01 -0.04 -0.00 -0.02 0.01 15 6 0.00 0.05 0.00 -0.01 -0.03 -0.01 0.05 -0.01 0.05 16 6 -0.02 -0.00 -0.02 0.01 0.01 0.01 -0.04 -0.03 -0.04 17 6 0.02 -0.02 0.02 0.01 0.01 0.01 -0.02 0.03 -0.03 18 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.05 0.05 0.06 19 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.04 -0.04 -0.04 20 6 0.01 -0.02 0.02 0.00 0.00 -0.00 -0.01 0.03 -0.01 21 6 -0.02 -0.01 0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 0.01 0.01 -0.04 -0.00 0.01 0.01 0.01 0.00 -0.02 23 6 0.00 -0.09 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 24 6 0.01 0.21 -0.06 -0.00 -0.05 0.01 0.00 -0.00 -0.00 25 6 -0.00 -0.15 0.05 -0.00 0.02 -0.00 -0.00 0.00 -0.00 26 6 0.02 0.00 -0.07 -0.00 0.00 0.01 -0.00 0.00 0.00 27 6 -0.03 0.10 0.09 0.01 -0.01 -0.02 0.00 -0.00 -0.00 28 6 -0.00 -0.02 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.03 0.02 -0.13 -0.01 -0.00 0.02 -0.00 -0.00 0.00 30 6 -0.01 0.03 0.03 0.00 -0.00 -0.01 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 0.02 0.01 -0.02 0.06 0.03 -0.02 0.34 0.04 33 1 0.02 -0.02 -0.10 0.02 -0.05 -0.08 0.07 -0.41 -0.27 34 1 0.00 -0.01 0.01 0.01 0.02 0.02 0.13 -0.05 0.18 35 1 -0.02 -0.01 -0.00 0.03 0.05 0.02 -0.02 -0.21 -0.06 36 1 0.04 0.01 -0.16 -0.02 -0.01 0.05 -0.01 -0.01 0.05 37 1 -0.02 -0.02 0.11 0.01 -0.00 -0.04 0.00 -0.00 -0.00 38 1 0.06 0.04 -0.29 -0.00 0.00 0.02 -0.00 0.00 0.00 39 1 0.09 -0.34 -0.26 -0.01 0.06 0.04 -0.00 0.00 0.00 40 1 -0.11 -0.09 0.47 0.02 0.02 -0.09 0.00 0.00 -0.01 41 1 -0.06 0.23 0.19 0.01 -0.02 -0.02 -0.00 0.00 0.00 42 1 0.30 -0.04 -0.19 0.62 -0.12 -0.30 0.17 -0.02 -0.40 43 1 0.00 0.07 0.07 0.55 0.12 -0.33 -0.28 0.01 0.26 97 98 99 A A A Frequencies -- 1411.3569 1439.1886 1454.7192 Red. masses -- 3.4294 3.6444 3.0581 Frc consts -- 4.0248 4.4474 3.8130 IR Inten -- 80.0288 287.1591 115.6205 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 -0.02 0.03 0.03 0.03 0.00 0.00 0.00 3 9 -0.00 0.01 -0.01 0.01 0.01 0.01 0.00 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 1 0.01 -0.12 0.01 -0.00 0.01 0.05 -0.00 0.02 -0.00 6 7 0.01 0.01 -0.05 -0.00 -0.01 0.01 0.00 0.00 -0.00 7 7 -0.02 0.03 0.05 -0.01 0.02 0.02 0.00 -0.00 -0.00 8 7 -0.00 0.05 -0.01 0.02 -0.03 -0.05 -0.00 0.01 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.03 -0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.02 -0.06 -0.06 0.00 -0.02 -0.02 -0.00 0.00 0.00 12 6 -0.02 -0.03 0.08 -0.01 0.03 0.02 0.00 -0.01 -0.00 13 6 0.01 -0.02 -0.01 -0.01 0.03 0.05 -0.01 -0.00 0.00 14 6 0.05 0.01 0.04 -0.01 -0.05 -0.02 -0.01 -0.00 0.00 15 6 -0.14 -0.01 -0.15 0.04 0.18 0.03 0.00 -0.00 0.00 16 6 0.08 0.11 0.09 0.07 -0.06 0.09 0.01 0.00 0.01 17 6 0.09 -0.09 0.11 -0.12 -0.12 -0.13 -0.01 -0.01 -0.01 18 6 -0.12 -0.12 -0.14 -0.05 0.06 -0.06 0.00 0.01 0.00 19 6 0.06 0.11 0.06 0.18 -0.03 0.21 0.00 -0.00 0.01 20 6 0.04 -0.10 0.06 -0.13 -0.04 -0.14 -0.01 0.00 -0.01 21 6 0.00 0.00 -0.01 -0.00 0.01 -0.01 0.01 0.01 -0.04 22 6 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.01 -0.01 0.03 23 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.00 24 6 -0.00 0.01 0.00 -0.01 -0.00 0.02 0.00 -0.11 0.02 25 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.12 -0.04 26 6 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.04 -0.08 -0.16 27 6 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.04 0.03 0.16 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.12 -0.06 29 6 0.00 0.00 -0.01 -0.00 0.01 0.01 0.04 -0.10 -0.14 30 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.05 0.06 0.18 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 32 1 -0.01 0.13 0.01 -0.01 0.08 0.02 -0.00 -0.01 -0.00 33 1 0.03 -0.15 -0.10 0.02 -0.03 -0.09 -0.00 0.00 0.01 34 1 -0.27 0.15 -0.37 -0.38 -0.05 -0.51 -0.02 0.00 -0.02 35 1 0.11 0.62 0.19 -0.22 -0.33 -0.21 -0.01 -0.03 -0.02 36 1 -0.01 0.00 -0.00 -0.04 -0.01 0.17 -0.03 0.00 0.09 37 1 -0.00 0.00 0.01 -0.00 0.01 0.02 0.01 0.01 -0.05 38 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.08 -0.19 0.43 39 1 0.00 -0.01 -0.01 -0.01 0.04 0.02 0.07 -0.40 -0.16 40 1 -0.00 -0.01 0.02 0.00 0.01 -0.01 -0.06 -0.20 0.31 41 1 -0.00 -0.00 0.00 -0.01 0.03 0.02 0.08 -0.44 -0.19 42 1 0.01 -0.01 -0.08 0.01 0.06 -0.23 0.03 -0.01 -0.03 43 1 -0.14 0.04 0.16 -0.04 -0.20 -0.12 0.02 0.00 -0.01 100 101 102 A A A Frequencies -- 1465.4031 1473.4483 1489.4515 Red. masses -- 2.0935 4.6606 1.5081 Frc consts -- 2.6487 5.9616 1.9712 IR Inten -- 49.2569 400.1323 7.1405 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 2 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 1 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.03 0.01 6 7 0.01 0.03 -0.04 -0.00 0.00 -0.00 -0.01 -0.01 0.03 7 7 0.01 -0.06 -0.04 0.00 -0.00 -0.00 -0.01 0.05 0.05 8 7 -0.04 0.16 0.11 0.00 0.00 0.00 0.02 -0.11 -0.08 9 7 0.00 -0.00 -0.00 0.05 0.05 -0.19 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.00 11 6 -0.01 0.04 0.03 -0.00 0.00 0.00 0.01 -0.05 -0.05 12 6 0.02 -0.13 -0.04 0.00 -0.00 -0.00 -0.01 0.08 0.02 13 6 -0.02 -0.07 -0.09 -0.00 0.00 0.01 -0.01 0.00 -0.05 14 6 -0.00 -0.03 -0.01 -0.01 -0.01 0.00 -0.02 0.01 0.00 15 6 0.01 0.03 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 16 6 0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 17 6 -0.02 -0.02 -0.02 0.00 0.03 0.00 -0.01 -0.01 -0.01 18 6 -0.00 0.02 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 19 6 0.03 -0.01 0.03 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.03 -0.01 -0.03 0.01 -0.00 0.01 -0.01 0.00 -0.01 21 6 -0.00 0.00 -0.00 0.01 0.03 -0.04 -0.00 -0.01 0.01 22 6 -0.00 0.00 0.00 -0.02 -0.01 0.09 0.00 0.00 -0.01 23 6 0.00 -0.00 -0.00 0.05 -0.18 -0.16 0.00 0.00 -0.00 24 6 -0.00 0.01 -0.00 -0.10 0.10 0.38 -0.00 -0.01 0.01 25 6 0.00 -0.00 0.00 0.02 -0.03 -0.08 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.02 0.03 -0.10 0.00 0.00 -0.00 27 6 0.00 -0.00 -0.00 0.00 -0.06 0.02 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.02 0.03 0.06 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 0.05 -0.03 0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.01 0.02 -0.08 -0.05 -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 -0.18 -0.06 -0.00 -0.00 -0.00 -0.01 0.16 0.04 33 1 -0.05 0.02 0.22 -0.00 0.00 0.00 0.04 -0.01 -0.14 34 1 -0.06 -0.01 -0.08 0.04 -0.01 0.06 -0.01 0.00 -0.02 35 1 -0.04 -0.07 -0.04 0.02 0.03 0.02 -0.01 -0.02 -0.01 36 1 -0.01 -0.00 0.06 -0.02 0.02 0.08 0.01 -0.00 -0.01 37 1 -0.00 -0.00 0.00 -0.13 0.27 0.48 -0.00 0.01 0.01 38 1 0.00 0.01 -0.01 -0.07 -0.03 0.27 -0.00 -0.00 0.01 39 1 -0.00 0.01 0.00 -0.07 0.19 0.23 -0.00 0.00 0.00 40 1 0.00 0.01 -0.01 -0.07 -0.00 0.31 -0.00 -0.00 0.01 41 1 -0.00 0.01 0.01 -0.05 0.19 0.17 0.00 -0.00 0.00 42 1 0.49 -0.22 0.19 0.02 0.00 -0.03 0.14 -0.13 0.73 43 1 0.08 0.56 0.39 0.00 -0.01 -0.01 0.15 0.50 0.25 103 104 105 A A A Frequencies -- 1548.9986 1557.7649 1559.4887 Red. masses -- 3.3657 5.9144 4.4265 Frc consts -- 4.7581 8.4560 6.3427 IR Inten -- 38.9750 788.7947 698.3618 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 -0.02 -0.01 -0.00 -0.01 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.03 0.01 -0.00 0.03 -0.00 0.00 0.00 0.01 6 7 0.01 -0.01 -0.02 -0.02 0.03 0.07 0.04 -0.06 -0.14 7 7 0.00 -0.02 -0.01 -0.01 0.05 0.04 0.02 -0.09 -0.07 8 7 -0.00 0.00 -0.00 -0.01 0.01 0.05 0.02 -0.01 -0.10 9 7 -0.00 0.03 0.01 -0.00 0.00 0.01 0.00 0.03 -0.02 10 7 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 0.00 0.01 11 6 -0.01 0.03 0.02 0.02 -0.10 -0.08 -0.04 0.19 0.14 12 6 -0.01 0.01 0.03 0.03 -0.04 -0.12 -0.06 0.08 0.23 13 6 0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 14 6 0.02 0.01 -0.04 -0.01 -0.03 -0.02 0.00 -0.02 -0.02 15 6 -0.02 -0.05 -0.03 0.10 0.28 0.10 0.04 0.13 0.04 16 6 0.01 0.03 0.01 -0.08 -0.15 -0.09 -0.04 -0.06 -0.05 17 6 0.01 -0.07 0.01 0.01 0.29 -0.01 0.01 0.12 0.01 18 6 0.00 0.05 0.01 -0.06 -0.26 -0.07 -0.03 -0.12 -0.04 19 6 0.01 -0.02 0.01 0.03 0.08 0.03 0.02 0.04 0.02 20 6 -0.00 0.05 -0.01 -0.00 -0.20 0.02 -0.01 -0.08 0.01 21 6 -0.06 -0.07 0.19 -0.00 0.01 -0.00 -0.04 -0.04 0.12 22 6 0.05 0.06 -0.18 -0.00 0.00 0.01 0.03 0.04 -0.12 23 6 -0.01 0.04 0.03 -0.01 0.04 0.04 -0.00 0.00 0.00 24 6 0.01 -0.09 -0.03 0.02 -0.06 -0.08 -0.02 -0.04 0.08 25 6 -0.03 0.06 0.13 -0.02 0.05 0.09 0.02 -0.04 -0.06 26 6 0.02 0.05 -0.11 0.01 0.03 -0.05 -0.00 -0.01 0.01 27 6 0.02 -0.11 -0.04 0.01 -0.06 -0.03 -0.01 0.02 0.03 28 6 -0.03 0.06 0.12 -0.02 0.02 0.07 0.01 0.02 -0.07 29 6 0.02 0.05 -0.11 0.01 0.03 -0.07 -0.01 -0.04 0.07 30 6 0.02 -0.10 -0.03 0.01 -0.06 -0.02 -0.01 0.06 0.01 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 0.01 -0.08 -0.03 -0.03 0.26 0.08 0.06 -0.48 -0.14 33 1 0.01 -0.05 -0.04 -0.05 0.17 0.19 0.09 -0.31 -0.35 34 1 -0.02 0.04 -0.04 0.12 -0.17 0.20 0.05 -0.07 0.09 35 1 -0.03 -0.04 -0.04 0.10 0.26 0.20 0.04 0.12 0.09 36 1 0.10 -0.02 -0.31 -0.02 0.01 0.06 0.05 -0.01 -0.16 37 1 0.01 -0.01 -0.05 0.02 -0.05 -0.09 -0.01 0.04 0.05 38 1 -0.10 -0.03 0.45 -0.05 -0.02 0.24 0.03 0.01 -0.12 39 1 -0.09 0.26 0.28 -0.05 0.14 0.14 0.03 -0.11 -0.08 40 1 -0.09 -0.04 0.38 -0.05 -0.02 0.22 0.04 0.00 -0.19 41 1 -0.08 0.24 0.26 -0.05 0.13 0.15 0.04 -0.12 -0.14 42 1 -0.04 0.01 -0.01 0.06 -0.01 -0.01 0.03 -0.03 0.08 43 1 -0.03 -0.02 0.02 0.02 0.01 -0.03 -0.06 0.09 0.14 106 107 108 A A A Frequencies -- 1562.8927 1606.5018 1622.2074 Red. masses -- 4.5771 6.4815 7.4430 Frc consts -- 6.5871 9.8557 11.5401 IR Inten -- 68.0825 1.0132 93.6468 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 0.02 0.00 0.02 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 4 8 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 0.01 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 -0.02 0.04 0.09 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.01 0.06 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.02 0.02 0.08 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 0.01 0.05 -0.03 -0.00 0.04 -0.00 0.00 0.01 -0.00 10 7 -0.00 0.01 0.02 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 0.03 -0.12 -0.09 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.04 -0.06 -0.16 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 0.01 0.00 -0.02 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 0.03 -0.01 -0.05 0.00 -0.00 -0.01 0.02 -0.00 -0.02 15 6 -0.00 0.01 -0.00 0.01 0.01 0.01 -0.12 0.07 -0.13 16 6 -0.02 0.01 -0.02 -0.01 0.00 -0.02 0.26 -0.08 0.32 17 6 0.02 -0.02 0.02 0.01 -0.00 0.01 -0.20 0.17 -0.25 18 6 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 0.13 0.03 0.14 19 6 0.02 -0.00 0.02 0.01 0.00 0.01 -0.21 0.04 -0.24 20 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.12 -0.22 0.17 21 6 -0.08 -0.08 0.24 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 0.07 0.08 -0.24 0.02 0.01 -0.07 0.01 0.01 -0.04 23 6 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 -0.00 -0.00 24 6 -0.04 -0.04 0.16 -0.01 -0.09 0.06 -0.00 -0.00 0.02 25 6 0.03 -0.08 -0.10 0.01 0.34 -0.15 0.00 0.01 -0.01 26 6 -0.00 -0.01 0.02 -0.02 -0.19 0.17 -0.00 -0.01 0.00 27 6 -0.01 0.04 0.05 -0.03 0.26 0.05 -0.00 0.01 0.00 28 6 0.02 0.03 -0.11 0.01 -0.31 0.08 0.00 -0.01 -0.00 29 6 -0.02 -0.06 0.12 0.02 0.15 -0.13 -0.00 0.00 -0.00 30 6 -0.01 0.10 0.02 0.02 -0.23 -0.02 0.00 -0.01 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 -0.04 0.31 0.09 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.06 0.21 0.24 -0.00 0.00 0.00 -0.00 0.00 0.01 34 1 0.01 0.00 0.02 0.02 -0.00 0.02 -0.35 -0.06 -0.45 35 1 -0.01 0.02 0.00 0.00 0.02 0.00 0.00 -0.26 0.04 36 1 0.11 -0.02 -0.36 0.03 -0.01 -0.08 0.02 0.01 -0.12 37 1 -0.03 0.08 0.12 -0.01 0.07 0.06 -0.00 0.01 0.02 38 1 0.04 0.01 -0.19 0.09 -0.12 -0.38 0.00 -0.01 -0.01 39 1 0.05 -0.18 -0.13 0.10 -0.21 -0.35 0.00 -0.01 -0.01 40 1 0.07 0.01 -0.31 -0.06 0.10 0.23 -0.00 0.00 0.00 41 1 0.07 -0.19 -0.22 -0.06 0.08 0.25 -0.00 0.00 0.01 42 1 -0.04 0.02 -0.06 -0.00 0.00 -0.00 -0.04 0.01 -0.02 43 1 -0.01 -0.07 -0.07 -0.01 -0.00 0.00 -0.01 -0.02 -0.00 109 110 111 A A A Frequencies -- 1659.7189 2340.0852 3110.2241 Red. masses -- 5.6730 12.6844 1.0650 Frc consts -- 9.2074 40.9245 6.0700 IR Inten -- 31.9421 226.6450 12.2047 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 1 -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 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.01 0.14 -0.20 -0.53 -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 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.01 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 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.05 -0.19 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.07 0.02 0.30 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.15 -0.23 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.05 0.16 0.03 -0.04 -0.10 -0.00 0.00 0.00 29 6 0.07 -0.03 -0.29 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.07 0.16 0.24 -0.00 0.01 0.01 -0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.20 0.27 0.73 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 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 37 1 -0.00 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.07 0.14 -0.37 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.06 0.32 0.14 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.15 0.34 -0.00 -0.00 0.00 0.00 -0.00 -0.00 41 1 0.06 -0.34 -0.15 -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 0.08 0.39 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.47 -0.52 0.59 112 113 114 A A A Frequencies -- 3144.2179 3200.4033 3216.3899 Red. masses -- 1.0879 1.1025 1.0887 Frc consts -- 6.3366 6.6534 6.6358 IR Inten -- 352.1158 0.5244 6.6438 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 1 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 7 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 -0.09 0.01 -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 -0.05 0.04 -0.05 -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 0.01 -0.06 -0.01 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.04 -0.04 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 -0.01 -0.00 30 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 35 1 0.62 -0.47 0.62 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 0.00 -0.03 -0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.09 0.72 0.10 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.43 0.50 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.13 0.02 41 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.04 0.05 42 1 -0.00 -0.00 -0.00 0.21 0.89 0.12 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.20 0.21 -0.25 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3219.7577 3229.7358 3233.0918 Red. masses -- 1.0902 1.0957 1.0905 Frc consts -- 6.6589 6.7338 6.7162 IR Inten -- 2.8734 16.7119 16.9603 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 1 -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 7 -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 -0.08 -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 0.04 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 0.01 0.00 0.01 -0.06 -0.01 0.00 -0.00 -0.00 27 6 -0.00 -0.01 0.01 -0.01 -0.04 0.05 -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 0.01 -0.08 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.02 -0.02 -0.00 -0.01 0.01 -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 -0.01 -0.00 0.02 0.90 0.02 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 0.01 0.00 0.00 -0.42 -0.05 37 1 0.00 0.01 -0.00 -0.01 -0.05 0.03 0.00 0.00 -0.00 38 1 0.01 -0.09 -0.01 -0.08 0.65 0.09 -0.00 0.01 0.00 39 1 0.01 0.07 -0.09 0.09 0.47 -0.55 0.00 0.00 -0.01 40 1 -0.11 0.89 0.14 -0.00 0.02 0.00 -0.00 0.00 0.00 41 1 -0.05 -0.25 0.29 0.01 0.06 -0.08 0.00 0.01 -0.01 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 118 119 120 A A A Frequencies -- 3233.4012 3236.4956 3265.9728 Red. masses -- 1.0888 1.0944 1.0969 Frc consts -- 6.7066 6.7544 6.8935 IR Inten -- 6.6594 2.2613 7.6295 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 1 -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 7 -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 0.02 0.04 -0.08 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -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 -0.04 -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 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -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 0.03 0.01 -0.00 0.00 0.00 30 6 0.00 0.00 -0.00 0.01 0.05 -0.06 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 -0.21 -0.41 0.88 33 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.07 0.04 34 1 0.01 0.42 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 0.90 0.10 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 38 1 0.00 -0.01 -0.00 -0.01 0.06 0.01 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.01 0.05 -0.06 0.00 0.00 -0.00 40 1 0.00 -0.00 -0.00 0.05 -0.38 -0.06 0.00 -0.00 -0.00 41 1 -0.00 -0.00 0.00 -0.12 -0.58 0.69 -0.00 -0.00 0.00 42 1 0.01 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3276.8887 3290.2901 3782.1971 Red. masses -- 1.0938 1.0996 1.0663 Frc consts -- 6.9198 7.0140 8.9873 IR Inten -- 34.3602 1.3079 54.2723 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 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.97 0.21 0.05 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 7 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 -0.01 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.05 -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 -0.01 -0.07 0.05 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 -0.01 -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 -0.02 -0.03 0.07 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.10 0.84 -0.52 -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 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.13 0.80 -0.57 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.08 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.01 -0.01 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 ------------------- - 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 1 and mass 1.00783 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 7 and mass 14.00307 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 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5821.61552******************** X -0.20495 -0.68351 0.70058 Y 0.01488 0.71351 0.70048 Z 0.97866 -0.15399 0.13606 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01488 0.00277 0.00262 Rotational constants (GHZ): 0.31001 0.05781 0.05462 Zero-point vibrational energy 795734.7 (Joules/Mol) 190.18516 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.00 23.70 41.45 46.65 62.56 (Kelvin) 63.86 84.50 89.86 124.24 151.04 185.02 200.63 221.49 237.25 251.54 274.12 318.86 344.16 392.74 407.84 420.25 448.53 494.12 515.34 541.15 565.46 575.78 586.03 639.82 646.19 662.34 695.67 719.82 769.78 778.55 799.15 812.48 817.60 834.42 849.86 864.33 907.01 934.29 948.85 950.31 967.42 994.50 1004.81 1065.56 1071.61 1095.49 1131.72 1161.19 1169.61 1216.61 1220.37 1235.24 1241.07 1246.06 1254.69 1287.45 1289.74 1300.13 1331.57 1352.79 1399.63 1407.75 1432.16 1437.55 1469.90 1475.77 1486.54 1489.58 1571.16 1652.48 1671.06 1678.60 1681.99 1737.86 1742.04 1769.63 1773.73 1780.16 1787.03 1811.00 1823.02 1871.10 1892.71 1901.31 1911.35 1929.57 1949.76 1958.71 1963.64 1984.55 2028.61 2030.63 2070.67 2093.02 2108.39 2119.96 2142.99 2228.66 2241.28 2243.76 2248.65 2311.40 2333.99 2387.97 3366.86 4474.92 4523.83 4604.67 4627.67 4632.51 4646.87 4651.70 4652.14 4656.60 4699.01 4714.71 4733.99 5441.74 Zero-point correction= 0.303079 (Hartree/Particle) Thermal correction to Energy= 0.328208 Thermal correction to Enthalpy= 0.329152 Thermal correction to Gibbs Free Energy= 0.243591 Sum of electronic and zero-point Energies= -1754.449636 Sum of electronic and thermal Energies= -1754.424508 Sum of electronic and thermal Enthalpies= -1754.423564 Sum of electronic and thermal Free Energies= -1754.509125 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.954 95.951 180.079 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.038 Vibrational 204.176 89.989 99.038 Vibration 1 0.593 1.987 7.929 Vibration 2 0.593 1.986 7.019 Vibration 3 0.593 1.984 5.910 Vibration 4 0.594 1.983 5.675 Vibration 5 0.595 1.980 5.094 Vibration 6 0.595 1.980 5.053 Vibration 7 0.596 1.974 4.499 Vibration 8 0.597 1.972 4.378 Vibration 9 0.601 1.959 3.741 Vibration 10 0.605 1.945 3.360 Vibration 11 0.611 1.925 2.967 Vibration 12 0.615 1.914 2.812 Vibration 13 0.619 1.898 2.623 Vibration 14 0.623 1.886 2.493 Vibration 15 0.627 1.873 2.383 Vibration 16 0.634 1.853 2.223 Vibration 17 0.648 1.808 1.946 Vibration 18 0.657 1.781 1.809 Vibration 19 0.676 1.723 1.577 Vibration 20 0.682 1.704 1.513 Vibration 21 0.687 1.688 1.462 Vibration 22 0.700 1.651 1.353 Vibration 23 0.722 1.589 1.196 Vibration 24 0.733 1.558 1.130 Vibration 25 0.747 1.521 1.055 Vibration 26 0.760 1.485 0.989 Vibration 27 0.766 1.470 0.962 Vibration 28 0.772 1.454 0.936 Vibration 29 0.804 1.373 0.812 Vibration 30 0.808 1.363 0.798 Vibration 31 0.818 1.338 0.765 Vibration 32 0.840 1.287 0.701 Vibration 33 0.856 1.249 0.657 Vibration 34 0.890 1.173 0.576 Vibration 35 0.896 1.159 0.563 Vibration 36 0.911 1.128 0.533 Vibration 37 0.921 1.108 0.515 Vibration 38 0.924 1.100 0.508 Vibration 39 0.937 1.075 0.485 Vibration 40 0.948 1.052 0.466 Vibration 41 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.903994-112 -112.043835 -257.990463 Total V=0 0.230602D+28 27.362864 63.005323 Vib (Bot) 0.959475-128 -128.017967 -294.772261 Vib (Bot) 1 0.198779D+02 1.298370 2.989608 Vib (Bot) 2 0.125763D+02 1.099553 2.531814 Vib (Bot) 3 0.718669D+01 0.856529 1.972231 Vib (Bot) 4 0.638442D+01 0.805122 1.853861 Vib (Bot) 5 0.475708D+01 0.677340 1.559634 Vib (Bot) 6 0.466023D+01 0.668408 1.539065 Vib (Bot) 7 0.351676D+01 0.546143 1.257541 Vib (Bot) 8 0.330542D+01 0.519227 1.195565 Vib (Bot) 9 0.238251D+01 0.377035 0.868154 Vib (Bot) 10 0.195302D+01 0.290707 0.669377 Vib (Bot) 11 0.158585D+01 0.200262 0.461119 Vib (Bot) 12 0.145842D+01 0.163882 0.377353 Vib (Bot) 13 0.131562D+01 0.119130 0.274307 Vib (Bot) 14 0.122411D+01 0.087821 0.202216 Vib (Bot) 15 0.115087D+01 0.061027 0.140519 Vib (Bot) 16 0.105028D+01 0.021305 0.049057 Vib (Bot) 17 0.891923D+00 -0.049673 -0.114376 Vib (Bot) 18 0.820013D+00 -0.086179 -0.198435 Vib (Bot) 19 0.706933D+00 -0.150622 -0.346819 Vib (Bot) 20 0.677024D+00 -0.169396 -0.390049 Vib (Bot) 21 0.653962D+00 -0.184447 -0.424706 Vib (Bot) 22 0.605942D+00 -0.217569 -0.500970 Vib (Bot) 23 0.539494D+00 -0.268013 -0.617124 Vib (Bot) 24 0.512346D+00 -0.290437 -0.668756 Vib (Bot) 25 0.482013D+00 -0.316941 -0.729784 Vib (Bot) 26 0.455819D+00 -0.341208 -0.785660 Vib (Bot) 27 0.445319D+00 -0.351329 -0.808965 Vib (Bot) 28 0.435238D+00 -0.361273 -0.831863 Vib (Bot) 29 0.387285D+00 -0.411970 -0.948596 Vib (Bot) 30 0.382098D+00 -0.417826 -0.962079 Vib (Bot) 31 0.369371D+00 -0.432538 -0.995954 Vib (Bot) 32 0.344856D+00 -0.462363 -1.064629 Vib (Bot) 33 0.328418D+00 -0.483573 -1.113468 Vib (Bot) 34 0.297515D+00 -0.526491 -1.212289 Vib (Bot) 35 0.292478D+00 -0.533907 -1.229366 Vib (Bot) 36 0.281059D+00 -0.551202 -1.269189 Vib (Bot) 37 0.273966D+00 -0.562304 -1.294753 Vib (Bot) 38 0.271299D+00 -0.566552 -1.304533 Vib (Bot) 39 0.262763D+00 -0.580435 -1.336501 Vib (Bot) 40 0.255212D+00 -0.593099 -1.365662 Vib (Bot) 41 0.248371D+00 -0.604898 -1.392830 Vib (V=0) 0.244755D+12 11.388732 26.223524 Vib (V=0) 1 0.203842D+02 1.309293 3.014759 Vib (V=0) 2 0.130862D+02 1.116815 2.571561 Vib (V=0) 3 0.770407D+01 0.886720 2.041748 Vib (V=0) 4 0.690397D+01 0.839099 1.932097 Vib (V=0) 5 0.528328D+01 0.722904 1.664548 Vib (V=0) 6 0.518698D+01 0.714914 1.646151 Vib (V=0) 7 0.405213D+01 0.607683 1.399243 Vib (V=0) 8 0.384303D+01 0.584673 1.346260 Vib (V=0) 9 0.293441D+01 0.467521 1.076506 Vib (V=0) 10 0.251601D+01 0.400712 0.922673 Vib (V=0) 11 0.216280D+01 0.335017 0.771405 Vib (V=0) 12 0.204175D+01 0.310002 0.713806 Vib (V=0) 13 0.190743D+01 0.280448 0.645756 Vib (V=0) 14 0.182229D+01 0.260618 0.600094 Vib (V=0) 15 0.175479D+01 0.244226 0.562350 Vib (V=0) 16 0.166322D+01 0.220951 0.508758 Vib (V=0) 17 0.152251D+01 0.182560 0.420360 Vib (V=0) 18 0.146043D+01 0.164480 0.378730 Vib (V=0) 19 0.136588D+01 0.135414 0.311802 Vib (V=0) 20 0.134164D+01 0.127637 0.293894 Vib (V=0) 21 0.132320D+01 0.121627 0.280057 Vib (V=0) 22 0.128560D+01 0.109106 0.251225 Vib (V=0) 23 0.123556D+01 0.091865 0.211527 Vib (V=0) 24 0.121589D+01 0.084894 0.195476 Vib (V=0) 25 0.119450D+01 0.077188 0.177731 Vib (V=0) 26 0.117659D+01 0.070624 0.162618 Vib (V=0) 27 0.116956D+01 0.068022 0.156626 Vib (V=0) 28 0.116290D+01 0.065541 0.150914 Vib (V=0) 29 0.113245D+01 0.054018 0.124381 Vib (V=0) 30 0.112928D+01 0.052803 0.121584 Vib (V=0) 31 0.112164D+01 0.049853 0.114791 Vib (V=0) 32 0.110739D+01 0.044301 0.102008 Vib (V=0) 33 0.109821D+01 0.040686 0.093684 Vib (V=0) 34 0.108182D+01 0.034155 0.078646 Vib (V=0) 35 0.107926D+01 0.033126 0.076277 Vib (V=0) 36 0.107358D+01 0.030835 0.070999 Vib (V=0) 37 0.107014D+01 0.029440 0.067787 Vib (V=0) 38 0.106886D+01 0.028921 0.066594 Vib (V=0) 39 0.106484D+01 0.027284 0.062825 Vib (V=0) 40 0.106137D+01 0.025866 0.059558 Vib (V=0) 41 0.105829D+01 0.024605 0.056655 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.277415D+08 7.443130 17.138440 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001251 -0.000000174 -0.000000460 2 9 -0.000000626 0.000002678 0.000000198 3 9 0.000001303 0.000000029 0.000000493 4 8 -0.000001170 0.000000115 -0.000000416 5 1 -0.000001269 0.000000687 -0.000000367 6 7 -0.000001411 -0.000000668 -0.000000625 7 7 -0.000000104 -0.000000673 -0.000000161 8 7 -0.000000572 -0.000000774 -0.000000337 9 7 0.000000260 -0.000000269 0.000000055 10 7 0.000001790 -0.000000696 0.000000566 11 6 -0.000000638 -0.000000608 -0.000000339 12 6 -0.000001339 -0.000000761 -0.000000630 13 6 -0.000000219 -0.000000837 -0.000000217 14 6 -0.000000348 -0.000000000 -0.000000074 15 6 0.000000062 0.000000704 0.000000151 16 6 -0.000000459 0.000001399 0.000000060 17 6 -0.000000148 0.000002009 0.000000281 18 6 0.000000637 0.000001964 0.000000544 19 6 0.000001193 0.000001615 0.000000677 20 6 0.000000891 0.000000644 0.000000480 21 6 0.000000093 -0.000000113 0.000000056 22 6 -0.000000201 -0.000000131 -0.000000122 23 6 -0.000000982 -0.000000297 -0.000000455 24 6 -0.000000157 -0.000000279 -0.000000149 25 6 0.000000248 -0.000000403 0.000000019 26 6 -0.000000174 -0.000000526 -0.000000144 27 6 0.000000219 -0.000000576 -0.000000010 28 6 0.000001046 -0.000000548 0.000000309 29 6 0.000001469 -0.000000446 0.000000504 30 6 0.000001068 -0.000000340 0.000000356 31 6 0.000001472 -0.000000655 0.000000390 32 1 -0.000000463 -0.000000543 -0.000000263 33 1 -0.000001818 -0.000000812 -0.000000816 34 1 -0.000001101 0.000001431 -0.000000177 35 1 0.000000914 0.000002613 0.000000765 36 1 0.000000747 -0.000000149 0.000000254 37 1 -0.000001445 -0.000000346 -0.000000607 38 1 -0.000000817 -0.000000569 -0.000000399 39 1 -0.000000111 -0.000000705 -0.000000163 40 1 0.000002119 -0.000000392 0.000000725 41 1 0.000001403 -0.000000250 0.000000484 42 1 0.000000404 -0.000001023 -0.000000019 43 1 -0.000000515 -0.000001323 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002678 RMS 0.000000829 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000143 RMS 0.000000019 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 --- 0.00032 0.00266 0.00387 0.00519 0.00683 Eigenvalues --- 0.00793 0.01096 0.01302 0.01532 0.01565 Eigenvalues --- 0.01692 0.01698 0.01743 0.01837 0.01887 Eigenvalues --- 0.02078 0.02127 0.02298 0.02320 0.02340 Eigenvalues --- 0.02446 0.02645 0.02669 0.02732 0.02744 Eigenvalues --- 0.02792 0.02867 0.03109 0.03295 0.03515 Eigenvalues --- 0.03691 0.04279 0.04352 0.04738 0.05213 Eigenvalues --- 0.05764 0.05797 0.06382 0.06478 0.07146 Eigenvalues --- 0.07259 0.07942 0.08337 0.09933 0.10820 Eigenvalues --- 0.10933 0.11135 0.11386 0.11508 0.11780 Eigenvalues --- 0.11923 0.12009 0.12065 0.12476 0.12878 Eigenvalues --- 0.13292 0.15207 0.15707 0.15812 0.16099 Eigenvalues --- 0.17652 0.17747 0.17882 0.18177 0.19162 Eigenvalues --- 0.19460 0.19535 0.19860 0.20414 0.21248 Eigenvalues --- 0.21833 0.22683 0.23408 0.23605 0.24921 Eigenvalues --- 0.25950 0.26953 0.27272 0.27393 0.28788 Eigenvalues --- 0.29445 0.30254 0.31434 0.33606 0.33660 Eigenvalues --- 0.34537 0.34692 0.35159 0.35690 0.36111 Eigenvalues --- 0.36387 0.36524 0.36855 0.36940 0.37073 Eigenvalues --- 0.37231 0.37343 0.37360 0.37828 0.37928 Eigenvalues --- 0.38123 0.38342 0.38467 0.40075 0.41870 Eigenvalues --- 0.42272 0.42412 0.43070 0.43654 0.44995 Eigenvalues --- 0.45963 0.45976 0.46728 0.47487 0.49551 Eigenvalues --- 0.51149 0.51503 0.51704 0.51800 0.52315 Eigenvalues --- 0.55169 0.60351 1.23880 Angle between quadratic step and forces= 85.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38061 -0.00000 0.00000 -0.00000 -0.00000 3.38061 R2 3.19880 -0.00000 0.00000 -0.00000 -0.00000 3.19880 R3 2.56606 0.00000 0.00000 0.00000 0.00000 2.56606 R4 2.62002 -0.00000 0.00000 0.00000 0.00000 2.62002 R5 1.83173 -0.00000 0.00000 -0.00000 -0.00000 1.83173 R6 2.68117 0.00000 0.00000 0.00000 0.00000 2.68117 R7 2.57924 0.00000 0.00000 0.00000 0.00000 2.57924 R8 2.50327 -0.00000 0.00000 -0.00000 -0.00000 2.50327 R9 2.57744 0.00000 0.00000 0.00000 0.00000 2.57744 R10 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R11 2.55449 -0.00000 0.00000 -0.00000 -0.00000 2.55449 R12 2.73987 -0.00000 0.00000 0.00000 0.00000 2.73987 R13 2.54568 -0.00000 0.00000 -0.00000 -0.00000 2.54568 R14 2.53574 -0.00000 0.00000 -0.00000 -0.00000 2.53574 R15 2.19943 0.00000 0.00000 0.00000 0.00000 2.19943 R16 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R21 2.96748 0.00000 0.00000 0.00000 0.00000 2.96748 R22 2.80871 -0.00000 0.00000 -0.00000 -0.00000 2.80871 R23 2.64854 0.00000 0.00000 0.00000 0.00000 2.64854 R24 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R25 2.62665 0.00000 0.00000 0.00000 0.00000 2.62665 R26 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R27 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R28 2.62527 0.00000 0.00000 0.00000 0.00000 2.62528 R29 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R30 2.59179 0.00000 0.00000 0.00000 0.00000 2.59179 R31 2.61125 -0.00000 0.00000 -0.00000 -0.00000 2.61125 R32 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R33 2.66360 -0.00000 0.00000 0.00000 0.00000 2.66360 R34 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R35 2.78828 -0.00000 0.00000 0.00000 0.00000 2.78828 R36 2.65559 -0.00000 0.00000 -0.00000 -0.00000 2.65559 R37 2.65713 -0.00000 0.00000 0.00000 0.00000 2.65713 R38 2.62461 -0.00000 0.00000 -0.00000 -0.00000 2.62461 R39 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R40 2.65506 -0.00000 0.00000 -0.00000 -0.00000 2.65506 R41 2.04833 -0.00000 0.00000 -0.00000 -0.00000 2.04833 R42 2.65683 -0.00000 0.00000 -0.00000 -0.00000 2.65683 R43 2.70758 -0.00000 0.00000 -0.00000 -0.00000 2.70758 R44 2.62248 -0.00000 0.00000 -0.00000 -0.00000 2.62248 R45 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R46 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A1 1.55061 -0.00000 0.00000 0.00000 0.00000 1.55061 A2 1.90999 0.00000 0.00000 0.00000 0.00000 1.90999 A3 1.78927 0.00000 0.00000 0.00000 0.00000 1.78927 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91156 0.00000 0.00000 -0.00000 -0.00000 1.91156 A6 2.11348 -0.00000 0.00000 -0.00000 -0.00000 2.11348 A7 2.25785 -0.00000 0.00000 0.00000 0.00000 2.25785 A8 1.96357 -0.00000 0.00000 0.00000 0.00000 1.96357 A9 2.01085 -0.00000 0.00000 -0.00000 -0.00000 2.01085 A10 2.15054 0.00000 0.00000 -0.00000 -0.00000 2.15054 A11 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A12 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.21433 0.00000 0.00000 -0.00000 -0.00000 2.21433 A14 2.14129 0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.96579 -0.00000 0.00000 -0.00000 -0.00000 1.96579 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.90423 -0.00000 0.00000 0.00000 0.00000 1.90423 A18 1.91824 0.00000 0.00000 0.00000 0.00000 1.91824 A19 1.88430 0.00000 0.00000 0.00000 0.00000 1.88430 A20 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83057 0.00000 0.00000 0.00000 0.00000 1.83057 A22 1.95443 -0.00000 0.00000 0.00000 0.00000 1.95443 A23 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A24 1.93608 -0.00000 0.00000 0.00000 0.00000 1.93608 A25 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A26 1.86649 0.00000 0.00000 -0.00000 -0.00000 1.86649 A27 2.09736 -0.00000 0.00000 0.00000 0.00000 2.09736 A28 2.12965 -0.00000 0.00000 0.00000 0.00000 2.12965 A29 2.05512 0.00000 0.00000 -0.00000 -0.00000 2.05512 A30 2.07302 0.00000 0.00000 -0.00000 -0.00000 2.07302 A31 2.13564 -0.00000 0.00000 0.00000 0.00000 2.13564 A32 2.07343 -0.00000 0.00000 -0.00000 -0.00000 2.07343 A33 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A34 2.08776 0.00000 0.00000 -0.00000 -0.00000 2.08776 A35 2.13258 0.00000 0.00000 -0.00000 -0.00000 2.13258 A36 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A37 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 A38 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A39 2.06877 -0.00000 0.00000 -0.00000 -0.00000 2.06877 A40 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.08231 -0.00000 0.00000 -0.00000 -0.00000 2.08231 A42 2.15755 0.00000 0.00000 0.00000 0.00000 2.15755 A43 2.23704 -0.00000 0.00000 0.00000 0.00000 2.23704 A44 2.03561 0.00000 0.00000 -0.00000 -0.00000 2.03561 A45 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A46 1.96173 0.00000 0.00000 -0.00000 -0.00000 1.96173 A47 2.19350 0.00000 0.00000 0.00000 0.00000 2.19350 A48 2.12690 -0.00000 0.00000 -0.00000 -0.00000 2.12690 A49 1.95386 0.00000 0.00000 0.00000 0.00000 1.95386 A50 2.09840 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A51 2.23090 -0.00000 0.00000 0.00000 0.00000 2.23090 A52 1.99495 -0.00000 0.00000 -0.00000 -0.00000 1.99495 A53 2.10099 0.00000 0.00000 -0.00000 -0.00000 2.10099 A54 2.18722 -0.00000 0.00000 0.00000 0.00000 2.18722 A55 2.12191 -0.00000 0.00000 0.00000 0.00000 2.12191 A56 2.08323 0.00000 0.00000 -0.00000 -0.00000 2.08323 A57 2.07804 -0.00000 0.00000 -0.00000 -0.00000 2.07804 A58 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A59 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A60 2.06842 0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A62 2.09805 -0.00000 0.00000 -0.00000 -0.00000 2.09805 A63 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A64 2.09446 0.00000 0.00000 -0.00000 -0.00000 2.09446 A65 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A66 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A67 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A68 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A69 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A71 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A72 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A73 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 A74 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D2 3.08598 0.00000 0.00000 0.00000 0.00000 3.08598 D3 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D4 3.13772 -0.00000 0.00000 0.00000 0.00000 3.13772 D5 -2.91263 0.00000 0.00000 0.00000 0.00000 -2.91263 D6 -0.81145 -0.00000 0.00000 0.00000 0.00000 -0.81145 D7 1.28532 0.00000 0.00000 0.00000 0.00000 1.28532 D8 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D9 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D10 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D11 3.13795 0.00000 0.00000 -0.00000 -0.00000 3.13795 D12 -0.00320 0.00000 0.00000 -0.00000 -0.00000 -0.00320 D13 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D14 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D15 -3.13351 -0.00000 0.00000 -0.00000 -0.00000 -3.13351 D16 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D17 -3.13715 -0.00000 0.00000 0.00000 0.00000 -3.13715 D18 3.12004 -0.00000 0.00000 -0.00000 -0.00000 3.12004 D19 -0.02188 -0.00000 0.00000 -0.00000 -0.00000 -0.02188 D20 1.78822 -0.00000 0.00000 -0.00000 -0.00000 1.78822 D21 -0.32778 -0.00000 0.00000 -0.00000 -0.00000 -0.32778 D22 -2.40288 -0.00000 0.00000 -0.00000 -0.00000 -2.40288 D23 -1.32441 -0.00000 0.00000 -0.00000 -0.00000 -1.32441 D24 2.84278 -0.00000 0.00000 -0.00000 -0.00000 2.84278 D25 0.76768 -0.00000 0.00000 -0.00000 -0.00000 0.76768 D26 0.01033 -0.00000 0.00000 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0.12833 -0.00000 0.00000 -0.00000 -0.00000 0.12833 D46 -3.01560 -0.00000 0.00000 -0.00000 -0.00000 -3.01560 D47 -1.90196 -0.00000 0.00000 -0.00000 -0.00000 -1.90197 D48 1.23729 -0.00000 0.00000 -0.00000 -0.00000 1.23729 D49 2.27566 0.00000 0.00000 -0.00000 -0.00000 2.27566 D50 -0.86826 0.00000 0.00000 -0.00000 -0.00000 -0.86826 D51 -3.11238 -0.00000 0.00000 -0.00000 -0.00000 -3.11238 D52 -0.02167 -0.00000 0.00000 -0.00000 -0.00000 -0.02167 D53 -0.01895 -0.00000 0.00000 0.00000 0.00000 -0.01895 D54 3.07176 0.00000 0.00000 0.00000 0.00000 3.07176 D55 0.04719 -0.00000 0.00000 0.00000 0.00000 0.04719 D56 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D57 -3.04529 -0.00000 0.00000 -0.00000 -0.00000 -3.04529 D58 0.05776 0.00000 0.00000 0.00000 0.00000 0.05776 D59 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D60 -0.04482 0.00000 0.00000 -0.00000 -0.00000 -0.04482 D61 0.04972 -0.00000 0.00000 -0.00000 -0.00000 0.04972 D62 -3.13737 0.00000 0.00000 -0.00000 -0.00000 -3.13737 D63 -3.11536 0.00000 0.00000 0.00000 0.00000 -3.11536 D64 0.07231 0.00000 0.00000 -0.00000 -0.00000 0.07231 D65 0.07239 -0.00000 0.00000 -0.00000 -0.00000 0.07239 D66 -3.02314 -0.00000 0.00000 -0.00000 -0.00000 -3.02314 D67 -0.03394 0.00000 0.00000 0.00000 0.00000 -0.03394 D68 3.05936 0.00000 0.00000 0.00000 0.00000 3.05936 D69 3.07139 0.00000 0.00000 0.00000 0.00000 3.07139 D70 -0.03084 -0.00000 0.00000 -0.00000 -0.00000 -0.03084 D71 0.06423 -0.00000 0.00000 0.00000 0.00000 0.06423 D72 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13039 D73 -3.07506 -0.00000 0.00000 0.00000 0.00000 -3.07506 D74 0.01350 -0.00000 0.00000 0.00000 0.00000 0.01350 D75 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D76 3.13667 0.00000 0.00000 -0.00000 -0.00000 3.13667 D77 -3.13169 -0.00000 0.00000 -0.00000 -0.00000 -3.13169 D78 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D79 -3.09075 -0.00000 0.00000 -0.00002 -0.00002 -3.09077 D80 0.05091 -0.00000 0.00000 -0.00002 -0.00002 0.05089 D81 0.05997 -0.00000 0.00000 -0.00002 -0.00002 0.05995 D82 -3.08156 -0.00000 0.00000 -0.00002 -0.00002 -3.08158 D83 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D84 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D85 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D86 -3.13522 -0.00000 0.00000 -0.00000 -0.00000 -3.13522 D87 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D88 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D89 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D90 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D91 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D99 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D102 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D106 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.218435D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7889 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6927 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3579 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3865 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9693 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4188 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3649 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3247 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3639 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3241 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3518 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4499 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3471 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3419 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1639 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5601 -DE/DX = 0.0 ! ! R19 R(13,42) 1.087 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0921 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5703 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4863 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4015 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3988 -DE/DX = 0.0 ! ! R25 R(16,17) 1.39 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0826 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3982 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3892 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0897 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3715 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3818 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0841 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4095 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0809 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4755 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4053 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4061 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3889 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0838 -DE/DX = 0.0 ! ! R40 R(27,28) 1.405 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0839 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4059 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4328 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3878 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0841 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0832 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8434 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.4344 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.5174 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3029 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5242 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0937 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3652 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.5043 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2135 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2169 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5682 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4413 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8718 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6868 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.6313 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5333 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1046 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.9073 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9625 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6803 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.8838 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.9804 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0054 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.9294 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.1604 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.9417 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1701 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.0199 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.75 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7755 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.3629 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.7988 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.1415 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6197 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.1879 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.9784 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.1958 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7701 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.5319 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.0375 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.3076 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.6187 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.1731 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.632 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1948 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.3991 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6782 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8626 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.9482 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2297 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8212 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3021 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3778 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3182 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5764 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.3605 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0631 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6789 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8088 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5119 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7816 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2094 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0089 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.004 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9713 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0247 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7506 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9657 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2837 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7218 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.2053 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.0729 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0256 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9875 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3954 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8135 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.102 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.778 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.8816 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.4927 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.6432 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1152 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6857 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2281 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7913 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.1834 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.8222 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0414 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5368 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.2728 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7456 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.7651 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.2534 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.4574 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.7806 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.6749 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.883 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 162.879 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 43.9846 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5919 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.7387 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5238 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9445 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.7775 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.3061 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.5197 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.3473 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.5691 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.6445 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.7481 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.8317 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 64.9547 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.1208 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.2403 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.6825 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.437 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.1694 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.7111 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.3528 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.7809 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -108.9747 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.8916 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 130.3859 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.7479 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.3262 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.2417 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0858 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.9988 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.7037 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.5044 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.4825 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.3095 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.9613 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.5681 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.8488 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.758 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.4968 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.1428 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.1474 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.2129 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.9448 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.2884 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.9775 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.7671 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.6802 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.3584 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.1877 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7737 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2129 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7178 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4327 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0722 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.0882 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.9156 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.4348 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5614 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8775 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.369 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1188 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6348 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8853 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0477 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.111 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9559 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0385 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9589 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7206 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1998 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.051 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9697 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8695 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1097 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0587 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9697 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9621 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0095 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0231 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9556 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9484 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0159 -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 0.549224D+01 0.139599D+02 0.465651D+02 x 0.169386D+00 0.430536D+00 0.143611D+01 y -0.428041D+01 -0.108797D+02 -0.362908D+02 z 0.343716D+01 0.873639D+01 0.291415D+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 0.654054D+03 0.969208D+02 0.107839D+03 aniso 0.101432D+04 0.150307D+03 0.167239D+03 xx 0.227529D+03 0.337164D+02 0.375145D+02 yx -0.674592D+02 -0.999642D+01 -0.111225D+02 yy 0.542326D+03 0.803644D+02 0.894174D+02 zx 0.215064D+02 0.318692D+01 0.354593D+01 zy -0.309639D+03 -0.458838D+02 -0.510526D+02 zz 0.119231D+04 0.176682D+03 0.196585D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.80727649 17.75935661 1.41088549 9 -0.53038090 10.81813431 -9.38018325 9 5.48254389 19.20585938 -9.12616964 8 4.91223554 14.47014505 -2.63787001 1 3.11872014 14.14427737 -2.45806269 7 10.00137535 9.76731001 -6.62666315 7 9.44806703 13.48782148 -8.69165000 7 8.97976229 13.76838802 -6.17268338 7 3.20323539 22.08483416 -0.91141605 7 -0.76818307 34.39516673 5.44453638 6 10.05013315 11.06457937 -8.85537796 6 9.31473583 11.53035681 -4.98758843 6 8.19159109 16.18073261 -5.14007977 6 5.29979616 16.28262714 -4.57523003 6 3.72158215 15.66057972 -7.01002151 6 2.23031600 13.47392472 -7.10702581 6 0.90802867 12.94209064 -9.31337459 6 0.93843369 14.56479597 -11.39836351 6 2.46478669 16.69954375 -11.32648254 6 3.82920933 17.17394742 -9.17458044 6 4.56309652 18.86768763 -3.76062710 6 3.85057049 19.66769029 -1.37925693 6 2.93281544 20.34109986 3.08488443 6 2.70170884 22.49829606 1.53960756 6 1.96007795 25.03851218 2.41811837 6 1.53500106 25.55173912 4.98873597 6 0.83334141 27.95507644 5.77629324 6 0.54569096 29.89704136 3.98873500 6 0.96976408 29.40493336 1.41255119 6 1.66992953 26.99678464 0.64573895 6 -0.17908634 32.37889233 4.79255229 1 10.55354492 10.20540768 -10.64014567 1 9.04100358 11.29506897 -2.97942037 1 2.14005024 12.14038862 -5.55820891 1 -0.30663012 14.13764599 -12.98193016 1 4.58432394 20.32513999 -5.20018341 1 2.61277332 20.20193454 5.09736058 1 1.75413634 24.08509550 6.40147015 1 0.51032471 28.33529683 7.76294064 1 0.74837418 30.90448963 0.03434398 1 1.99781912 26.60634903 -1.33669567 1 8.68877877 17.63118575 -6.50707601 1 9.19801101 16.51922733 -3.37051073 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.549224D+01 0.139599D+02 0.465651D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.549224D+01 0.139599D+02 0.465651D+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 0.654054D+03 0.969208D+02 0.107839D+03 aniso 0.101432D+04 0.150307D+03 0.167239D+03 xx 0.225479D+03 0.334126D+02 0.371765D+02 yx -0.433653D+02 -0.642607D+01 -0.714997D+01 yy 0.633971D+03 0.939448D+02 0.104528D+03 zx 0.333886D+02 0.494767D+01 0.550503D+01 zy 0.383756D+03 0.568668D+02 0.632728D+02 zz 0.110271D+04 0.163405D+03 0.181813D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-31G(d,p)\C21H13F2N5O1 S1\JACOL\28-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenCh k RB3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1755087565,5.3347852 739,7.7293783062\F,-0.3489550292,7.4503994229,1.3638043192\F,2.9008517 782,10.1730449669,4.8090384055\O,2.6680762242,5.9228993769,5.013987888 3\H,1.7199291397,5.7266937546,4.9684119702\N,5.257667259,6.0488654567, 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This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 2 hours 41 minutes 51.4 seconds. Elapsed time: 0 days 0 hours 40 minutes 29.9 seconds. File lengths (MBytes): RWF= 1457 Int= 0 D2E= 0 Chk= 37 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 28 20:20:39 2023.